From 7e2201e213efbda7b7fcbd680293810fc91e8a5a Mon Sep 17 00:00:00 2001 From: Scott R Charlton Date: Thu, 19 Apr 2012 00:05:34 +0000 Subject: [PATCH] coping current database directory to phreeqc3 git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6501 1feff8c3-07ed-0310-ac33-dd36852eb9cd --- Amm.dat | 1695 ++ EPRI/cdmusic_hiemstra.dat | 461 + EPRI/epri_cdmusic.dat | 12987 ++++++++++++++ SIT/ThermoChimie7d_sit_JUNE_2011.dat | 14398 ++++++++++++++++ SIT/ThermoSIT.dat | 14101 +++++++++++++++ SIT/sit-phreeqc.doc | Bin 0 -> 45056 bytes SIT/sit-total.txt | 14230 +++++++++++++++ iso.dat | 7230 ++++++++ isotopes/basic/iso.bas | 21 + isotopes/basic/iso1.bas | 25 + isotopes/basic/iso1revised.bas | 77 + isotopes/basic/iso2.bas | 31 + isotopes/basic/iso2revised.bas | 86 + isotopes/basic/iso3.bas | 44 + isotopes/basic/iso3revised.bas | 91 + isotopes/basic/iso4.bas | 135 + isotopes/basic/iso4revised.bas | 91 + isotopes/newiso.dat | 7227 ++++++++ isotopes/oldiso.dat | 3741 ++++ llnl-organics/llnl_organics.dat | 22834 +++++++++++++++++++++++++ llnl.dat | 19234 +++++++++++++++++++++ minteq.dat | 5650 ++++++ minteq.v4.dat | 13208 ++++++++++++++ phreeqc.dat | 1692 ++ pitzer.dat | 907 + redox/Acetate-Goethite.pqi | 25 + redox/redox.dat | 1037 ++ sit.dat | 14830 ++++++++++++++++ vreeqc.dat | 1708 ++ wateq4f.dat | 3846 +++++ 30 files changed, 161642 insertions(+) create mode 100644 Amm.dat create mode 100644 EPRI/cdmusic_hiemstra.dat create mode 100644 EPRI/epri_cdmusic.dat create mode 100644 SIT/ThermoChimie7d_sit_JUNE_2011.dat create mode 100644 SIT/ThermoSIT.dat create mode 100644 SIT/sit-phreeqc.doc create mode 100644 SIT/sit-total.txt create mode 100644 iso.dat create mode 100644 isotopes/basic/iso.bas create mode 100644 isotopes/basic/iso1.bas create mode 100644 isotopes/basic/iso1revised.bas create mode 100644 isotopes/basic/iso2.bas create mode 100644 isotopes/basic/iso2revised.bas create mode 100644 isotopes/basic/iso3.bas create mode 100644 isotopes/basic/iso3revised.bas create mode 100644 isotopes/basic/iso4.bas create mode 100644 isotopes/basic/iso4revised.bas create mode 100644 isotopes/newiso.dat create mode 100644 isotopes/oldiso.dat create mode 100644 llnl-organics/llnl_organics.dat create mode 100644 llnl.dat create mode 100644 minteq.dat create mode 100644 minteq.v4.dat create mode 100644 phreeqc.dat create mode 100644 pitzer.dat create mode 100644 redox/Acetate-Goethite.pqi create mode 100644 redox/redox.dat create mode 100644 sit.dat create mode 100644 vreeqc.dat create mode 100644 wateq4f.dat diff --git a/Amm.dat b/Amm.dat new file mode 100644 index 00000000..e381c9e0 --- /dev/null +++ b/Amm.dat @@ -0,0 +1,1695 @@ +# PHREEQC.DAT for calculating pressure dependence of reactions, with +# molal volumina of aqueous species and of minerals, and +# critical temperatures and pressures of gases used in Peng-Robinson's EOS. +# Details are given at the end of this file. + +SOLUTION_MASTER_SPECIES +# +#element species alk gfw_formula element_gfw +# +H H+ -1.0 H 1.008 +H(0) H2 0.0 H +H(1) H+ -1.0 0.0 +Hdg Hdg 0 Hdg 2.016 # H2 gas +E e- 0.0 0.0 0.0 +O H2O 0.0 O 16.0 +O(0) O2 0.0 O +O(-2) H2O 0.0 0.0 +Oxg Oxg 0 Oxg 32 # Oxygen gas +Ca Ca+2 0.0 Ca 40.08 +Mg Mg+2 0.0 Mg 24.312 +Na Na+ 0.0 Na 22.9898 +K K+ 0.0 K 39.102 +Fe Fe+2 0.0 Fe 55.847 +Fe(+2) Fe+2 0.0 Fe +Fe(+3) Fe+3 -2.0 Fe +Mn Mn+2 0.0 Mn 54.938 +Mn(+2) Mn+2 0.0 Mn +Mn(+3) Mn+3 0.0 Mn +Al Al+3 0.0 Al 26.9815 +Ba Ba+2 0.0 Ba 137.34 +Sr Sr+2 0.0 Sr 87.62 +Si H4SiO4 0.0 SiO2 28.0843 +Cl Cl- 0.0 Cl 35.453 +C CO3-2 2.0 HCO3 12.0111 +C(+4) CO3-2 2.0 HCO3 +C(-4) CH4 0.0 CH4 +Mtg Mtg 0.0 Mtg 16.032 # CH4 gas +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 +S SO4-2 0.0 SO4 32.064 +S(6) SO4-2 0.0 SO4 +S(-2) HS- 1.0 S +Sg H2Sg 1.0 H2Sg 34.08 +N NO3- 0.0 N 14.0067 +N(+5) NO3- 0.0 N +N(+3) NO2- 0.0 N +N(0) N2 0.0 N +Ntg Ntg 0 Ntg 28.0134 # N2 gas +Amm AmmH+ 0.0 AmmH 17.0 +B H3BO3 0.0 B 10.81 +P PO4-3 2.0 P 30.9738 +F F- 0.0 F 18.9984 +Li Li+ 0.0 Li 6.939 +Br Br- 0.0 Br 79.904 +Zn Zn+2 0.0 Zn 65.37 +Cd Cd+2 0.0 Cd 112.4 +Pb Pb+2 0.0 Pb 207.19 +Cu Cu+2 0.0 Cu 63.546 +Cu(+2) Cu+2 0.0 Cu +Cu(+1) Cu+1 0.0 Cu + +SOLUTION_SPECIES + +H+ = H+ + -gamma 9.0 0.0 + -dw 9.31e-9 +e- = e- +H2O = H2O +Ca+2 = Ca+2 + -gamma 5.0 0.1650 + -dw 0.793e-9 + -Vm -17.95 -0.033 6.23e-4 -0.473 4.72e-2 -5.77e-4 -1e-3 4.2 # CaCl2.xls, Laliberte, 2009, 0-127 oC. Gypsum/Anhydrite solubility 0-170 oC, 1-1000 atm. +Mg+2 = Mg+2 + -gamma 5.5 0.20 + -dw 0.705e-9 + -Vm -21.1 -2.41e-2 -1.06e-5 -0.242 3.39e-2 -4.52e-4 -1e-3 4.3 # MgCl2.xls, Laliberte, 0-100 oC +Na+ = Na+ + -gamma 4.0 0.075 + -dw 1.33e-9 + -Vm -2.15 0.0193 2.23e-4 6.2e-3 0.015 -2.74e-4 -0.9e-3 0.35 # NaCl.xls, Laliberte, 2009. Halite solubility +K+ = K+ + -gamma 3.5 0.015 + -dw 1.96e-9 + -Vm 8.14 2.55e-2 2.17e-6 0.168 6.13e-3 -1.66e-4 -1e-3 0.184 # (corrected) KCl.xls, Laliberte, 2009. 0-125 oC. +Fe+2 = Fe+2 + -gamma 6.0 0.0 + -dw 0.719e-9 + -Vm -23.0 0.04 -8e-4 # Millero, 2001, App 14. +Mn+2 = Mn+2 + -gamma 6.0 0.0 + -dw 0.688e-9 + -Vm -17 0.02 -8e-4 # Millero, 2001, App 14. +Al+3 = Al+3 + -gamma 9.0 0.0 + -dw 0.559e-9 + -Vm -42.5 -0.088 -3e-4 # Millero, 2001, App 14. +Ba+2 = Ba+2 + -gamma 5.0 0.0 + -dw 0.848e-9 + -Vm -14 7.8e-3 5.2e-4 -5e-3 0.034 -5.7e-4 -10e-3 1.6 # 0-250 oC. BaCl2.xls, Laliberte, 2009. Barite solubility, Blount 1977, Lyashchenko and Churagulov, 1981. 0-250 oC, 1-500 atm. +Sr+2 = Sr+2 + -dw 0.794e-9 + -gamma 5.260 0.121 + -Vm -15.4 -0.168 23e-4 0.051 0.075 -9.2e-4 -10e-3 97 # SrCl2.xls, Laliberte, 2009. Celestite solubility, Howell et al., 1992, JCED 37, 464. 0-200 OC, 1-600 atm. +H4SiO4 = H4SiO4 + -dw 1.10e-9 + -Vm 51 # from quartz solubilities +Cl- = Cl- + -gamma 3.5 0.015 + -dw 2.03e-9 + -Vm 16.26 0.104 -1.25e-3 0.467 -0.027 2.95e-4 -1e-3 0.04 # 0-100 oC, HCl.xls, Laliberte, 2009. Halite solubility +CO3-2 = CO3-2 + -gamma 5.4 0.0 + -dw 0.955e-9 + -Vm -10.85 0.37 -3.82e-3 3.18 -0.14 1.09e-3 0 1e-3 # NaHCO3.xls, Na2CO3.xls, Laliberte + PHREEQC speciation +SO4-2 = SO4-2 + -gamma 5.0 -0.04 + -dw 1.07e-9 +# with Pitzer.dat... +# -Vm 9.55 0.297 -3e-3 2.06 -0.08 7.08e-4 -10e-3 0.017 # Na2SO4.xls, Laliberte, 2009; Phulela and Pitzer, 1986; Gypsum/Anhydrite solubility. 0-200 oC, 1-1000 atm. +# with Phreeqc.dat && NaSO4- complex... + -Vm 7.76 0.324 -3.4e-3 -0.094 -1.2e-3 2.57e-5 -10e-3 0.93 +Na+ + SO4-2 = NaSO4- + log_k 0.7 + delta_h 1.120 kcal + -dw 6.18e-10 + -Vm 21.3 0.1 -1.7e-3 7.03 -0.144 1.56e-3 0 1.9 +NO3- = NO3- + -gamma 3.0 0.0 + -dw 1.9e-9 + -millero 25.51 0.1888 -0.001984 -0.654; # d is value for 25 oC, e and f not reported by Millero, 2000 +AmmH+ = AmmH+ + -gamma 2.5 0.0 + -dw 1.98e-9 + -millero 17.47 -3.400e-3 7.600e-4 # From Millero, 1971, d, e and f not reported +H3BO3 = H3BO3 + -dw 1.1e-9 + -millero 36.56 0.130 -0.00081 # d, e and f not reported by Millero, 2000 +PO4-3 = PO4-3 + -gamma 4.0 0.0 + -dw 0.612e-9 + -Vm -30.5 # Millero, 2001, App. 14 +F- = F- + -gamma 3.5 0.0 + -dw 1.46e-9 + -millero -3.05 0.3276 -0.00352 1.271 -0.074 8.857e-05 +Li+ = Li+ + -gamma 6.0 0.0 + -dw 1.03e-9 + -Vm -0.37 -0.029 4E-4 # Table 43.4 +Br- = Br- + -gamma 3.0 0.0 + -dw 2.01e-9 + -millero 22.98 0.0934 -0.000968 -1.675 0.05 -0.001105 +Zn+2 = Zn+2 + -gamma 5.0 0.0 + -dw 0.715e-9 + -Vm -25 # Millero, 2001, App. 14 +Cd+2 = Cd+2 + -dw 0.717e-9 + -Vm -14.2 # Millero, 2001, App. 14 +Pb+2 = Pb+2 + -dw 0.945e-9 + -Vm -17.8 # Millero, 2001, App. 14 +Cu+2 = Cu+2 + -gamma 6.0 0.0 + -dw 0.733e-9 + -Vm -26.0 # Millero, 2001, App. 14 +# redox-uncoupled gases +Hdg = Hdg # H2 + -Vm 20 +Oxg = Oxg # O2 + -Vm 35 +Mtg = Mtg # CH4 + -Vm 33 +# -Vm 37.5 8.7e-3 4e-4 0 0 0 5.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125 +Ntg = Ntg # N2 + -Vm 30 +H2Sg = H2Sg # H2S + -Vm 34 0.021 3e-4 0 0 0 2.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125 +# aqueous species +H2O = OH- + H+ + log_k -14.0 + delta_h 13.362 kcal + -analytic 235.27 8.638e-2 -9.9073e3 -96.2854 2.8e+03 -4.0136e-5 # 0 - 200 oC + -gamma 3.5 0.0 + -dw 5.27e-9 + -Vm -5.7 0.11 -13e-4 1 0 0 -3.77e-3 0 # NaOH.xls, KOH.xls Laliberte, tc >= 15oC, Na, K < 0.51M. 1 - 1000 atm, pKw(T, rho) from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15. +2 H2O = O2 + 4 H+ + 4 e- + log_k -86.08 + delta_h 134.79 kcal + -dw 2.35e-9 + -Vm 35 # Pray et al., 1952, IEC 44. 1146 +2 H+ + 2 e- = H2 + log_k -3.15 + delta_h -1.759 kcal + -dw 5.13e-9 + -Vm 20 # Pray et al., 1952, IEC 44. 1146 +CO3-2 + H+ = HCO3- + log_k 10.329 + delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0.0 + -dw 1.18e-9 + -Vm 20.4 0.238 -2.38e-3 4.47 -0.149 1.49e-3 -5e-3 0.17 # NaHCO3.xls, Na2CO3.xls, Laliberte; 1-1400 atm, Read, 1975 +CO3-2 + 2 H+ = CO2 + H2O + log_k 16.681 + delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -dw 1.92e-9 + -Vm 26.5 -0.066 0 0 0 0 -9.7E-03 # Data in Duan et al., 2006, MC 98, 131. 1-100 oC, 1-700 atm. +# -Vm 33 0.01 4e-4 0 0 0 5e-4 # 25-200 oC, Hnedkovsky et al., 1996, JCT 28, 125 +CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O + log_k 41.071 + delta_h -61.039 kcal + -dw 1.85e-9 + -Vm 33 +# -Vm 37.5 8.7e-3 4e-4 0 0 0 5.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125 +SO4-2 + H+ = HSO4- + log_k 1.988 + delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 0.0 + -dw 1.33e-9 +HS- = S-2 + H+ + log_k -12.918 + delta_h 12.1 kcal + -gamma 5.0 0.0 + -dw 0.731e-9 +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + log_k 33.65 + delta_h -60.140 kcal + -gamma 3.5 0.0 + -dw 1.73e-9 + -Vm 15 # H2S dissociation, delta_v = -15, Table 43.37. +HS- + H+ = H2S + log_k 6.994 + delta_h -5.30 kcal + -analytical -11.17 0.02386 3279.0 + -dw 2.1e-9 + -Vm 34 0.021 3e-4 0 0 0 2.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125 +H2Sg = HSg- + H+ + log_k -6.994 + delta_h 5.30 kcal + -analytical 11.17 -0.02386 -3279.0 + -dw 2.1e-9 + -Vm 15 # H2S dissociation, delta_v = -15, Table 43.37. +NO3- + 2 H+ + 2 e- = NO2- + H2O + log_k 28.570 + delta_h -43.760 kcal + -gamma 3.0 0.0 + -dw 1.91e-9 +2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O + log_k 207.08 + delta_h -312.130 kcal + -dw 1.96e-9 + -Vm 30 # Pray et al., 1952, IEC 44. 1146 +AmmH+ = Amm + H+ + log_k -9.252 + delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -dw 2.28e-9 + -Vm 24.8 -0.01 3e4 0 0 0 2.7e-3 # 0-250 oC Hnedkovsky et al., 1996, JCT 28, 125 +#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O +# log_k 119.077 +# delta_h -187.055 kcal +# -gamma 2.5 0.0 + +AmmH+ + SO4-2 = AmmHSO4- + log_k 1.11 + +H3BO3 = H2BO3- + H+ + log_k -9.24 + delta_h 3.224 kcal + -Vm 38.4 0.0636 + +H3BO3 + F- = BF(OH)3- + log_k -0.4 + delta_h 1.850 kcal + +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + log_k 7.63 + delta_h 1.618 kcal + +H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + log_k 13.67 + delta_h -1.614 kcal + +H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + log_k 20.28 + delta_h -1.846 kcal + +PO4-3 + H+ = HPO4-2 + log_k 12.346 + delta_h -3.530 kcal + -gamma 4.0 0.0 + -dw 0.69e-9 + -Vm 5.5 +PO4-3 + 2 H+ = H2PO4- + log_k 19.553 + delta_h -4.520 kcal + -gamma 4.5 0.0 + -dw 0.846e-9 + -Vm 31.4 +H+ + F- = HF + log_k 3.18 + delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 12.5 + +H+ + 2 F- = HF2- + log_k 3.76 + delta_h 4.550 kcal + +Ca+2 + H2O = CaOH+ + H+ + log_k -12.78 + +Ca+2 + CO3-2 = CaCO3 + log_k 3.224 + delta_h 3.545 kcal + -analytic -1228.732 -0.299440 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm 25 0 0 # 1 - 1000 atm, calcite dissolution, McDonald and North, 1974, Can. J. Chem. 52, 3181 +Ca+2 + CO3-2 + H+ = CaHCO3+ + log_k 11.435 + delta_h -0.871 kcal + -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -gamma 5.4 0.0 + -dw 5.06e-10 + -Vm 20 +Ca+2 + SO4-2 = CaSO4 + log_k 2.25 + delta_h 1.325 kcal + -dw 4.71e-10 + -Vm 11.1 0.115 -2e-3 0 0 0 -1e-3 # 50 - 185oC, 1 - 1000 atm, gypsum dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. +Ca+2 + HSO4- = CaHSO4+ + log_k 1.08 + +Ca+2 + PO4-3 = CaPO4- + log_k 6.459 + delta_h 3.10 kcal + +Ca+2 + HPO4-2 = CaHPO4 + log_k 2.739 + delta_h 3.3 kcal + +Ca+2 + H2PO4- = CaH2PO4+ + log_k 1.408 + delta_h 3.4 kcal + +Ca+2 + F- = CaF+ + log_k 0.94 + delta_h 4.120 kcal + +Mg+2 + H2O = MgOH+ + H+ + log_k -11.44 + delta_h 15.952 kcal + +Mg+2 + CO3-2 = MgCO3 + log_k 2.98 + delta_h 2.713 kcal + -analytic 0.9910 0.00667 + -dw 4.21e-10 + -Vm 25 # by analogy with CaCO3 +Mg+2 + H+ + CO3-2 = MgHCO3+ + log_k 11.399 + delta_h -2.771 kcal + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -dw 4.78e-10 +Mg+2 + SO4-2 = MgSO4 + log_k 2.37 + delta_h 4.550 kcal + -dw 4.45e-10 + -Vm 11 0.115 -2e-3 0 0 0 -1e-3 # by analogy with CaSO4, Vm is 2* smaller at 25oC +Mg+2 + PO4-3 = MgPO4- + log_k 6.589 + delta_h 3.10 kcal + +Mg+2 + HPO4-2 = MgHPO4 + log_k 2.87 + delta_h 3.3 kcal + +Mg+2 + H2PO4- = MgH2PO4+ + log_k 1.513 + delta_h 3.4 kcal + +Mg+2 + F- = MgF+ + log_k 1.82 + delta_h 3.20 kcal + +Na+ + OH- = NaOH + log_k -10 # remove this complex + +Na+ + CO3-2 = NaCO3- + log_k 1.27 + delta_h 8.910 kcal + -dw 5.85e-10 + -Vm -5.41 0.14 -1.2e-3 4.45 0.026 -2.17e-4 0 0 # NaHCO3.xls + Na2CO3.xls Laliberte, 2009 + PHREEQC speciation +Na+ + HCO3- = NaHCO3 + log_k 0 + -delta_h -9.9 kcal + -dw 6.73e-10 + -Vm 15.6 1.37 -0.031 16.6 -2 4.95e-2 0 0 # NaHCO3.xls + Na2CO3.xls Laliberte, 2009 + PHREEQC speciation +# Na+ + SO4-2 = NaSO4- # is defined above with SO4-2 = SO4-2 + +Na+ + HPO4-2 = NaHPO4- + log_k 0.29 + +Na+ + F- = NaF + log_k -0.24 + +K+ + H2O = KOH + H+ + log_k -14.46 + +K+ + SO4-2 = KSO4- + log_k 0.85 + delta_h 2.250 kcal + -analytical 3.106 0.0 -673.6 + -dw 7.46e-10 +K+ + HPO4-2 = KHPO4- + log_k 0.29 + +Fe+2 + H2O = FeOH+ + H+ + log_k -9.5 + delta_h 13.20 kcal + +Fe+2 + Cl- = FeCl+ + log_k 0.14 + +Fe+2 + CO3-2 = FeCO3 + log_k 4.38 + +Fe+2 + HCO3- = FeHCO3+ + log_k 2.0 + +Fe+2 + SO4-2 = FeSO4 + log_k 2.25 + delta_h 3.230 kcal + +Fe+2 + HSO4- = FeHSO4+ + log_k 1.08 + +Fe+2 + 2HS- = Fe(HS)2 + log_k 8.95 + +Fe+2 + 3HS- = Fe(HS)3- + log_k 10.987 + +Fe+2 + HPO4-2 = FeHPO4 + log_k 3.6 + +Fe+2 + H2PO4- = FeH2PO4+ + log_k 2.7 + +Fe+2 + F- = FeF+ + log_k 1.0 + +Fe+2 = Fe+3 + e- + log_k -13.02 + delta_h 9.680 kcal + -gamma 9.0 0.0 + +Fe+3 + H2O = FeOH+2 + H+ + log_k -2.19 + delta_h 10.4 kcal + +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + log_k -5.67 + delta_h 17.1 kcal + +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + log_k -12.56 + delta_h 24.8 kcal + +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + log_k -21.6 + delta_h 31.9 kcal + +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + log_k -2.95 + delta_h 13.5 kcal + +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + log_k -6.3 + delta_h 14.3 kcal + +Fe+3 + Cl- = FeCl+2 + log_k 1.48 + delta_h 5.6 kcal + +Fe+3 + 2 Cl- = FeCl2+ + log_k 2.13 + +Fe+3 + 3 Cl- = FeCl3 + log_k 1.13 + +Fe+3 + SO4-2 = FeSO4+ + log_k 4.04 + delta_h 3.91 kcal + +Fe+3 + HSO4- = FeHSO4+2 + log_k 2.48 + +Fe+3 + 2 SO4-2 = Fe(SO4)2- + log_k 5.38 + delta_h 4.60 kcal + +Fe+3 + HPO4-2 = FeHPO4+ + log_k 5.43 + delta_h 5.76 kcal + +Fe+3 + H2PO4- = FeH2PO4+2 + log_k 5.43 + +Fe+3 + F- = FeF+2 + log_k 6.2 + delta_h 2.7 kcal + +Fe+3 + 2 F- = FeF2+ + log_k 10.8 + delta_h 4.8 kcal + +Fe+3 + 3 F- = FeF3 + log_k 14.0 + delta_h 5.4 kcal + +Mn+2 + H2O = MnOH+ + H+ + log_k -10.59 + delta_h 14.40 kcal + +Mn+2 + Cl- = MnCl+ + log_k 0.61 + +Mn+2 + 2 Cl- = MnCl2 + log_k 0.25 + +Mn+2 + 3 Cl- = MnCl3- + log_k -0.31 + +Mn+2 + CO3-2 = MnCO3 + log_k 4.9 + +Mn+2 + HCO3- = MnHCO3+ + log_k 1.95 + +Mn+2 + SO4-2 = MnSO4 + log_k 2.25 + delta_h 3.370 kcal + +Mn+2 + 2 NO3- = Mn(NO3)2 + log_k 0.6 + delta_h -0.396 kcal + +Mn+2 + F- = MnF+ + log_k 0.84 + +Mn+2 = Mn+3 + e- + log_k -25.51 + delta_h 25.80 kcal + +Al+3 + H2O = AlOH+2 + H+ + log_k -5.0 + delta_h 11.49 kcal + -analytic -38.253 0.0 -656.27 14.327 + +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + log_k -10.1 + delta_h 26.90 kcal + -analytic 88.50 0.0 -9391.6 -27.121 + +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + log_k -16.9 + delta_h 39.89 kcal + -analytic 226.374 0.0 -18247.8 -73.597 + +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + log_k -22.7 + delta_h 42.30 kcal + -analytic 51.578 0.0 -11168.9 -14.865 + -Vm 45 0.04 + +Al+3 + SO4-2 = AlSO4+ + log_k 3.5 + delta_h 2.29 kcal + +Al+3 + 2SO4-2 = Al(SO4)2- + log_k 5.0 + delta_h 3.11 kcal + +Al+3 + HSO4- = AlHSO4+2 + log_k 0.46 + +Al+3 + F- = AlF+2 + log_k 7.0 + delta_h 1.060 kcal + +Al+3 + 2 F- = AlF2+ + log_k 12.7 + delta_h 1.980 kcal + +Al+3 + 3 F- = AlF3 + log_k 16.8 + delta_h 2.160 kcal + +Al+3 + 4 F- = AlF4- + log_k 19.4 + delta_h 2.20 kcal + +Al+3 + 5 F- = AlF5-2 + log_k 20.6 + delta_h 1.840 kcal + +Al+3 + 6 F- = AlF6-3 + log_k 20.6 + delta_h -1.670 kcal + +H4SiO4 = H3SiO4- + H+ + log_k -9.83 + delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + +H4SiO4 = H2SiO4-2 + 2 H+ + log_k -23.0 + delta_h 17.6 kcal + -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + +H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + log_k 30.18 + delta_h -16.260 kcal + +Ba+2 + H2O = BaOH+ + H+ + log_k -13.47 + +Ba+2 + CO3-2 = BaCO3 + log_k 2.71 + delta_h 3.55 kcal + -analytic 0.113 0.008721 + +Ba+2 + HCO3- = BaHCO3+ + log_k 0.982 + delta_h 5.56 kcal + -analytical -3.0938 0.013669 0.0 0.0 0.0 + +Ba+2 + SO4-2 = BaSO4 + log_k 2.7 + +Sr+2 + H2O = SrOH+ + H+ + log_k -13.29 + -gamma 5.0 0.0 + +Sr+2 + CO3-2 + H+ = SrHCO3+ + log_k 11.509 + delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0.0 + +Sr+2 + CO3-2 = SrCO3 + log_k 2.81 + delta_h 5.22 kcal + -analytic -1.019 0.012826 + +Sr+2 + SO4-2 = SrSO4 + log_k 2.29 + delta_h 2.08 kcal + -Vm 11.1 0.115 -2e-3 0 0 0 -1e-3 # By analogy with CaSO4, celestite solubility + +Li+ + H2O = LiOH + H+ + log_k -13.64 + +Li+ + SO4-2 = LiSO4- + log_k 0.64 + +Cu+2 + e- = Cu+ + log_k 2.72 + delta_h 1.65 kcal + -gamma 2.5 0.0 + +Cu+2 + H2O = CuOH+ + H+ + log_k -8.0 + -gamma 4.0 0.0 + +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + log_k -13.68 + +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + log_k -26.9 + +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + log_k -39.6 + +Cu+2 + SO4-2 = CuSO4 + log_k 2.31 + delta_h 1.220 kcal + +Zn+2 + H2O = ZnOH+ + H+ + log_k -8.96 + delta_h 13.4 kcal + +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + log_k -16.9 + +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + log_k -28.4 + +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + log_k -41.2 + +Zn+2 + Cl- = ZnCl+ + log_k 0.43 + delta_h 7.79 kcal + +Zn+2 + 2 Cl- = ZnCl2 + log_k 0.45 + delta_h 8.5 kcal + +Zn+2 + 3Cl- = ZnCl3- + log_k 0.5 + delta_h 9.56 kcal + +Zn+2 + 4Cl- = ZnCl4-2 + log_k 0.2 + delta_h 10.96 kcal + +Zn+2 + CO3-2 = ZnCO3 + log_k 5.3 + +Zn+2 + 2CO3-2 = Zn(CO3)2-2 + log_k 9.63 + +Zn+2 + HCO3- = ZnHCO3+ + log_k 2.1 + +Zn+2 + SO4-2 = ZnSO4 + log_k 2.37 + delta_h 1.36 kcal + +Zn+2 + 2SO4-2 = Zn(SO4)2-2 + log_k 3.28 + +Cd+2 + H2O = CdOH+ + H+ + log_k -10.08 + delta_h 13.1 kcal + +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + log_k -20.35 + +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + log_k -33.3 + +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + log_k -47.35 + +Cd+2 + Cl- = CdCl+ + log_k 1.98 + delta_h 0.59 kcal + +Cd+2 + 2 Cl- = CdCl2 + log_k 2.6 + delta_h 1.24 kcal + +Cd+2 + 3 Cl- = CdCl3- + log_k 2.4 + delta_h 3.9 kcal + +Cd+2 + CO3-2 = CdCO3 + log_k 2.9 + +Cd+2 + 2CO3-2 = Cd(CO3)2-2 + log_k 6.4 + +Cd+2 + HCO3- = CdHCO3+ + log_k 1.5 + +Cd+2 + SO4-2 = CdSO4 + log_k 2.46 + delta_h 1.08 kcal + +Cd+2 + 2SO4-2 = Cd(SO4)2-2 + log_k 3.5 + +Pb+2 + H2O = PbOH+ + H+ + log_k -7.71 + +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + log_k -17.12 + +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + log_k -28.06 + +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + log_k -39.7 + +2 Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.36 + +Pb+2 + Cl- = PbCl+ + log_k 1.6 + delta_h 4.38 kcal + +Pb+2 + 2 Cl- = PbCl2 + log_k 1.8 + delta_h 1.08 kcal + +Pb+2 + 3 Cl- = PbCl3- + log_k 1.7 + delta_h 2.17 kcal + +Pb+2 + 4 Cl- = PbCl4-2 + log_k 1.38 + delta_h 3.53 kcal + +Pb+2 + CO3-2 = PbCO3 + log_k 7.24 + +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + log_k 10.64 + +Pb+2 + HCO3- = PbHCO3+ + log_k 2.9 + +Pb+2 + SO4-2 = PbSO4 + log_k 2.75 + +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + log_k 3.47 + +Pb+2 + NO3- = PbNO3+ + log_k 1.17 + +PHASES + +Calcite + CaCO3 = CO3-2 + Ca+2 + log_k -8.48 + delta_h -2.297 kcal + -analytic -171.9065 -0.077993 2839.319 71.595 + -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) +Aragonite + CaCO3 = CO3-2 + Ca+2 + log_k -8.336 + delta_h -2.589 kcal + -analytic -171.9773 -0.077993 2903.293 71.595 + -Vm 34.04 +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.09 + delta_h -9.436 kcal + -Vm 64.5 +Siderite + FeCO3 = Fe+2 + CO3-2 + log_k -10.89 + delta_h -2.480 kcal + -Vm 29.2 +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + log_k -11.13 + delta_h -1.430 kcal + -Vm 31.1 +Strontianite + SrCO3 = Sr+2 + CO3-2 + log_k -9.271 + delta_h -0.400 kcal + -analytic 155.0305 0.0 -7239.594 -56.58638 + -Vm 39.69 +Witherite + BaCO3 = Ba+2 + CO3-2 + log_k -8.562 + delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 + -Vm 46 +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.58 + delta_h -0.109 kcal + -analytic 68.2401 0.0 -3221.51 -25.0627 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 + delta_h -1.710 kcal +# -analytic 197.52 0.0 -8669.8 -69.835 + -analytic 87.46 0 -3137 -32.8 # 50 - 160oC, 1 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -Vm 46.1 # 136.14 / 2.95 +Celestite + SrSO4 = Sr+2 + SO4-2 + log_k -6.63 + delta_h -4.037 kcal +# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 + -analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # Howell et al., 1992, JCED 37, 464. + -Vm 46.4 +Barite + BaSO4 = Ba+2 + SO4-2 + log_k -9.97 + delta_h 6.35 kcal + -analytic 136.035 0.0 -7680.41 -48.595 + -Vm 51.9 +Hydroxyapatite + Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.421 + delta_h -36.155 kcal + -Vm 128.9 +Fluorite + CaF2 = Ca+2 + 2 F- + log_k -10.6 + delta_h 4.69 kcal + -analytic 66.348 0.0 -4298.2 -25.271 + -Vm 15.7 +SiO2(a) + SiO2 + 2 H2O = H4SiO4 + log_k -2.71 + delta_h 3.340 kcal + -analytic -0.26 0.0 -731.0 + +Chalcedony + SiO2 + 2 H2O = H4SiO4 + log_k -3.55 + delta_h 4.720 kcal + -analytic -0.09 0.0 -1032.0 + -Vm 23.1 +Quartz + SiO2 + 2 H2O = H4SiO4 + log_k -3.98 + delta_h 5.990 kcal + -analytic 0.41 0.0 -1309.0 +# Better for St.Paul: + -analytic 1.8810 -0.00203 -1560.0 + -Vm 22.67 +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.11 + delta_h -22.800 kcal + +Al(OH)3(a) + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 10.8 + delta_h -26.500 kcal + +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 + log_k 7.435 + delta_h -35.300 kcal + +Albite + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + log_k -18.002 + delta_h 25.896 kcal + +Anorthite + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + log_k -19.714 + delta_h 11.580 kcal + +K-feldspar + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + log_k -20.573 + delta_h 30.820 kcal + +K-mica + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + log_k 12.703 + delta_h -59.376 kcal + +Chlorite(14A) + Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O + log_k 68.38 + delta_h -151.494 kcal + +Ca-Montmorillonite + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + log_k -45.027 + delta_h 58.373 kcal + +Talc + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + log_k 21.399 + delta_h -46.352 kcal + +Illite + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ + log_k -40.267 + delta_h 54.684 kcal + +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 + log_k 32.2 + delta_h -46.800 kcal + -analytic 13.248 0.0 10217.1 -6.1894 + +Sepiolite + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + log_k 15.760 + delta_h -10.700 kcal + +Sepiolite(d) + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + log_k 18.66 + +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k -4.008 + delta_h -30.845 kcal + +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k -1.0 + delta_h -14.48 kcal + +Fe(OH)3(a) + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 4.891 + +Pyrite + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + log_k -18.479 + delta_h 11.300 kcal + +FeS(ppt) + FeS + H+ = Fe+2 + HS- + log_k -3.915 + +Mackinawite + FeS + H+ = Fe+2 + HS- + log_k -4.648 + +Sulfur + S + 2H+ + 2e- = H2S + log_k 4.882 + delta_h -9.5 kcal + +Vivianite + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + log_k -36.0 + +Pyrolusite # H2O added for surface calc's + MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O + log_k 41.38 + delta_h -65.110 kcal + +Hausmannite + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + log_k 61.03 + delta_h -100.640 kcal + +Manganite + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + log_k 25.34 + +Pyrochroite + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.2 + +Halite + NaCl = Na+ + Cl- + log_k 1.582 + delta_h 0.918 kcal + -Vm 27.1 + +CO2(g) + CO2 = CO2 + log_k -1.468 + delta_h -4.776 kcal + -analytic 108.3865 0.01985076 -6919.53 -40.45154 669365.0 + -T_c 304.2 # critical T, K + -P_c 72.80 # critical P, atm + -Omega 0.225 # acentric factor +H2O(g) + H2O = H2O + log_k 1.506; delta_h -44.03 kJ + -T_c 647.3 + -P_c 217.60 + -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 + +# Gases from LLNL... +O2(g) + O2 = O2 + log_k -2.8983 + -analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005 + -T_c 154.6 + -P_c 49.80 + -Omega 0.021 +H2(g) + H2 = H2 + log_k -3.1050 + delta_h -4.184 kJ + -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 + -T_c 33.2 + -P_c 12.80 + -Omega 0.225 +N2(g) + N2 = N2 + log_k -3.1864 + -analytic -58.453 1.81800E-03 3199 17.909 -27460 + -T_c 126.2 + -P_c 33.50 + -Omega 0.039 +H2S(g) + H2S = H+ + HS- + log_k -7.9759 + -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 + -T_c 373.2 + -P_c 88.20 + -Omega 0.1 +CH4(g) + CH4 = CH4 + log_k -2.8502 + -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 + -T_c 190.6 + -P_c 45.40 + -Omega 0.008 +Amm(g) + Amm = Amm + log_k 1.7966 + -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001 + -T_c 405.6 + -P_c 111.3 + -Omega 0.25 +# redox-uncoupled gases +Oxg(g) + Oxg = Oxg + -analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005 + -T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 +Hdg(g) + Hdg = Hdg + -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 + -T_c 33.2 ; -P_c 12.80 ; -Omega 0.225 +Ntg(g) + Ntg = Ntg + -analytic -58.453 1.81800E-03 3199 17.909 -27460 + T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 +Mtg(g) + Mtg = Mtg + -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 + -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 +H2Sg(g) + H2Sg = H+ + HSg- + -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 + -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 + +Melanterite + FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 + log_k -2.209 + delta_h 4.910 kcal + -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + +Alunite + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O + log_k -1.4 + delta_h -50.250 kcal + +Jarosite-K + KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 + log_k -9.21 + delta_h -31.280 kcal + +Zn(OH)2(e) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.5 + +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + log_k -10.0 + delta_h -4.36 kcal + +Sphalerite + ZnS + H+ = Zn+2 + HS- + log_k -11.618 + delta_h 8.250 kcal + +Willemite 289 + Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 + log_k 15.33 + delta_h -33.37 kcal + +Cd(OH)2 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.65 + +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + log_k -12.1 + delta_h -0.019 kcal + +CdSiO3 328 + CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 + log_k 9.06 + delta_h -16.63 kcal + +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1 + delta_h -14.74 kcal + +Cerrusite 365 + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 + delta_h 4.86 kcal + +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 + delta_h 2.15 kcal + +Pb(OH)2 389 + Pb(OH)2 + 2H+ = Pb+2 + 2H2O + log_k 8.15 + delta_h -13.99 kcal + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + log_k 0.0 + + Na+ + X- = NaX + log_k 0.0 + -gamma 4.0 0.075 + + K+ + X- = KX + log_k 0.7 + -gamma 3.5 0.015 + delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + log_k -0.08 + -gamma 6.0 0.0 + delta_h 1.4 # Merriam & Thomas, 1956 + +# !!!!! +# H+ + X- = HX +# log_k 1.0 +# -gamma 9.0 0.0 + + AmmH+ + X- = AmmHX + log_k 0.6 + -gamma 2.5 0.0 + delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2X- = CaX2 + log_k 0.8 + -gamma 5.0 0.165 + delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2X- = MgX2 + log_k 0.6 + -gamma 5.5 0.2 + delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2X- = SrX2 + log_k 0.91 + -gamma 5.26 0.121 + delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2X- = BaX2 + log_k 0.91 + -gamma 5.0 0.0 + delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2X- = MnX2 + log_k 0.52 + -gamma 6.0 0.0 + + Fe+2 + 2X- = FeX2 + log_k 0.44 + -gamma 6.0 0.0 + + Cu+2 + 2X- = CuX2 + log_k 0.6 + -gamma 6.0 0.0 + + Zn+2 + 2X- = ZnX2 + log_k 0.8 + -gamma 5.0 0.0 + + Cd+2 + 2X- = CdX2 + log_k 0.8 + -gamma 0.0 0.0 + + Pb+2 + 2X- = PbX2 + log_k 1.05 + -gamma 0.0 0.0 + + Al+3 + 3X- = AlX3 + log_k 0.41 + -gamma 9.0 0.0 + + AlOH+2 + 2X- = AlOHX2 + log_k 0.89 + -gamma 0.0 0.0 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + log_k 0.0 + + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + log_k 0.0 + + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 # = -pKa2,int +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + log_k -17.6 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + log_k -3.5 # table 10.5 +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + log_k -11.55 +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + log_k 31.29 + + Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for D&M model +# + Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O + log_k 12.56 + + Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O + log_k 20.62 + +RATES +####### +# Example of quartz kinetic rates block: +#KINETICS +#Quartz +#-m0 158.8 # 90 % Qu +#-parms 23.13 1.5 +#-step 3.1536e8 in 10 +#-tol 1e-12 + +# Rate definition: + Quartz + -start + #1 rem Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 + #2 rem k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol + #2 rem sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) + #4 rem parm(1) = A (m2) recalc's to mol/s + #5 rem parm(2) salt correction: (1 + 1.5 * c_Na (mM)), < 35 + + 10 dif_temp = 1/TK - 1/298 + 20 pk_w = 13.7 + 4700.4 * dif_temp + 40 moles = parm(1) * parm(2) * (m/m0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... + 50 save moles * time + -end + +########### +#K-feldspar +########### +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.16 # 10% K-fsp, 0.1 mm cubes +# -m 1.94 +# -parms 1.36e4 0.1 + +K-feldspar + -start +#1 rem specific rate from Sverdrup, 1990, in kmol/m2/s +#2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) +#3 rem parm(2) = corrects for field rate relative to lab rate +#4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + +10 dif_temp = 1/TK - 1/298 +20 pk_H = 12.5 + 3134 * dif_temp +30 pk_w = 15.3 + 1838 * dif_temp +40 pk_OH = 14.2 + 3134 * dif_temp +50 pk_CO2 = 14.6 + 1677 * dif_temp +#60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC +70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 +71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 +#72 rate = rate + 10^-pk_org * TOT("DOC")^0.4 +80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time +81 rem decrease rate on precipitation +90 if SR("K-feldspar") > 1 then moles = moles * 0.1 +100 save moles + -end + +########### +#Albite +########### +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.43 # 2% Albite, 0.1 mm cubes +# -parms 2.72e3 0.1 + +Albite + -start +#1 rem specific rate from Sverdrup, 1990, in kmol/m2/s +#2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) +#3 rem parm(2) = corrects for field rate relative to lab rate +#4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + +10 dif_temp = 1/TK - 1/298 +20 pk_H = 12.5 + 3359 * dif_temp +30 pk_w = 14.8 + 2648 * dif_temp +40 pk_OH = 13.7 + 3359 * dif_temp +#41 rem ^12.9 in Sverdrup, but larger than for oligoclase... +50 pk_CO2 = 14.0 + 1677 * dif_temp +#60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC +70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 +71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 +#72 rate = rate + 10^-pk_org * TOT("DOC")^0.4 +80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time +81 rem decrease rate on precipitation +90 if SR("Albite") > 1 then moles = moles * 0.1 +100 save moles + -end + +######## +#Calcite +######## +# Example of KINETICS data block for calcite rate: +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 50 0.6 +Calcite + -start + 1 rem parm(1) = A/V, 1/dm parm(2) = exponent for m/m0 + + 10 si_cc = si("Calcite") + 20 if (m <= 0 and si_cc < 0) then goto 200 + 30 k1 = 10^(0.198 - 444.0 / (273.16 + tc) ) + 40 k2 = 10^(2.84 - 2177.0 / (273.16 + tc) ) + 50 if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) ) + 60 if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) ) + 70 t = 1 + 80 if m0 > 0 then t = m/m0 + 90 if t = 0 then t = 1 + 100 moles = parm(1) * 0.1 * (t)^parm(2) + 110 moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O")) + 120 moles = moles * (1 - 10^(2/3*si_cc)) + 130 moles = moles * time + 140 if (moles > m) then moles = m + 150 if (moles >= 0) then goto 200 + 160 temp = tot("Ca") + 170 mc = tot("C(4)") + 180 if mc < temp then temp = mc + 190 if -moles > temp then moles = -temp + 200 save moles + -end + +####### +#Pyrite +####### +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms -5.0 0.1 .5 -0.11 +Pyrite + -start + 1 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) + 2 rem parm(3) = exp for O2 parm(4) = exp for H+ + + 10 if (m <= 0) then goto 200 + 20 if (si("Pyrite") >= 0) then goto 200 + 20 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) + 30 moles = 10^rate * time + 40 if (moles > m) then moles = m + 50 if (moles >= (mol("O2")/3.5)) then moles = mol("O2")/3.5 + 200 save moles + -end + +########## +#Organic_C +########## +# Example of KINETICS data block for Organic_C rate: +# KINETICS 1 +# Organic_C +# -tol 1e-8 +# # m in mol/kgw +# -m0 5e-3 +# -m 5e-3 +Organic_C + -start + 10 if (m <= 0) then goto 200 + 20 mO2 = mol("O2") + 30 mNO3 = tot("N(5)") + 40 mSO4 = tot("S(6)") + 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) + 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) + 70 moles = rate * m * (m/m0) * time + 80 if (moles > m) then moles = m + 200 save moles + -end + +########### +#Pyrolusite +########### +# +# Postma, and Appelo., GCA 64, 1237 + +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +Pyrolusite + -start + 5 if (m <= 0.0) then goto 200 + 7 sr_pl = sr("Pyrolusite") + 9 if abs(1 - sr_pl) < 0.1 then goto 200 + 10 if (sr_pl > 1.0) then goto 100 + #20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells) + #22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5 + 30 Fe_t = tot("Fe(2)") + 32 if Fe_t < 1.e-8 then goto 200 + 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) + 50 if moles > Fe_t / 2 then moles = Fe_t / 2 + 70 if moles > m then moles = m + 90 goto 200 + 100 Mn_t = tot("Mn") + 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time + 120 if moles <= -Mn_t then moles = -Mn_t + 200 save moles + -end +END + +# For the reaction aA + bB = cC + dD, +# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), +# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). +# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. +# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. +# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# hard-coded in calc_PR(): +# kij CH4 CO2 H2S N2 +# H2O 0.49 0.19 0.19 0.49 +# ============================================================================================= +# Temperature- and pressure-dependent volumina of species and phases are calculated from +# coefficients entered as: -Vm a b c d e f kappaC b_Av +# The volume is Vm(t, P, I) = a + b * t + c * t^2 +# + z^2 / 2 * Av * f(I^0.5) + (d + e * t + f * t^2) * I +# - kappaC * (P - 1). +# t is temperature in oC. +# z is charge of the solute species. +# Av is the Debye-Hueckel limiting slope, cf. Redlich and Meyer, Chem. Rev. 64, 221. +# b_Av constrains the Debye-Hueckel slope: f(I^0.5) = ln(1 + b_Av * I^0.5) / b_Av, +# I is ionic strength. If b_Av = 0, f(I^0.5) = I^0.5. +# kappaC is a compression constant, cm3/mol/atm. +# Av (P, T) is calculated using the dielectric constant of water from Bradley and Pitzer, 1979, JPC 83, 1599, +# and the compressibility of pure water. +# The density of pure water (0 < P < 3 atm, -20 < t < 100) is calculated with eqn 2.6 from +# Wagner and Pruss, 2002, J. Phys. Chem. Ref. Data 31, 387. At higher P,T with polynomials +# interpolated from IAPWS table 3 (2007). +# +# Data for species' a-b-c-d-e-f-kappaC-b_Av were fitted or taken primarily from +# Millero, 1983, Chpt. 43 in Chem. Ocean. vol. 8, Table 43.4, +# Millero, 2001, The Physical Chemistry of Natural Waters. Wiley, Appendix 14, +# Laliberte, 2009, J. Chem. Eng. Data 54, 1725, **.xls data sets in the Supplementary Information. +# H+ has the reference volume of 0 at all P, T. +# OH- is fitted from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15, 0-200 oC, 1-2000 atm. +# For Cl-, a-b-c-d-e-f-kappaC-b_Av were obtained from densities of HCl solutions up to 176 oC, 1 - 280 atm. +# The a..f-kappaC-b_Av values of cations were extracted from the densities of cation-Cl-solutions. +# Other anions then follow from the measured densities of cation-anion solutions. +# If -Vm is not defined, the a-f values from -Millero a b c d e f (if available) will be used for calculating +# Vm(t). +# +# redox-uncoupled gases have been added for H2 (Hdg), O2 (Oxg), CH4 (Mtg), N2 (Ntg), +# H2S (H2Sg, species HSg-, etc.). +# +# Data for minerals' a (= MW (g/mol) / rho (g/cm3)) are defined using rho from +# Deer, Howie and Zussman, The rock-forming minerals, Longman. +# ============================================================================================= +# It remains the responsibility of the user to check the calculated results, for example with +# measured solubilities as a function of (P, T). diff --git a/EPRI/cdmusic_hiemstra.dat b/EPRI/cdmusic_hiemstra.dat new file mode 100644 index 00000000..dcef2faf --- /dev/null +++ b/EPRI/cdmusic_hiemstra.dat @@ -0,0 +1,461 @@ +cdmusic_hiemstra.dat + +# Original design by David Parkhurst, USGS, Sept 2006 +# Additions by David Kinniburgh +# 19 February 2010 + +# This database is a temporary database until such time that a critically-assessed database is compiled. +# It is based solely on the published work of Hiemstra, van Riemsdijk and co-workers. +# So far, it only contains data for goethite and to a lesser extent ferrihydrite + +# Goethite + +# HR1999: Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 210, 182-193 (1999) +# HR2000: Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 225, 94-104 (2000) +# HRR2004: Hiemstra T, Rahnemaie R, van Riemsdijk, WH. J Colloid Interface Sci 278, 282-290 (2004) +# WKHMR2005: Weng LP, van Riemsdijk WH, Koopal LK, Geochim Cosmochim Acta 69, 325-339 (2005) +# WRKH2006: Weng LP, van Riemsdijk WH, Koopal LK, Hiemstra T. J Colloid Interface Sci 302, 442-457 (2006) +# RHR2006a: Rahnemaie R, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 293, 312-321 (2006) +# RHR2006b: Rahnemaie R, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 297, 379-388 (2006) +# HR2006: Hiemstra T, van Riemsdijk WH. J Colloid Interface Sci 301, 1-18 (2006) +# SHR2006: Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 302, 62-75 (2006) +# RHR2007a: Rahnemaie R, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 315, 415-425 (2007) +# RHR2007b: Rahnemaie R, Hiemstra T, van Riemsdijk, WH. Langmuir 23, 3680-3689 (2007) +# HBR2007: Hiemstra T, Barnett MO, van Riemsdijk, WH. J Colloid Interface Sci 310, 8-17 (2007) +# HRR2007: Hiemstra T, Rietra RPJJ, van Riemsdijk, WH. Croatica Chemica Acta 80, 313-324 (2007) +# SHR2007: Stachowicz M, Hiemstra T, van Riemsdijk, WH. Envtl Sci Technol 41, 5620-5625 (2007) +# WRH2007: Weng LP, van Riemsdijk WH, Hiemstra T. J Colloid Interface Sci 314, 107-118 (2007) +# SHR2008: Stachowicz M, Hiemstra T, van Riemsdijk, WH. J Colloid Interface Sci 320, 400-414 (2008) +# WRH2008a: Weng LP, van Riemsdijk WH, Hiemstra T. Geochim Cosmochim Acta 72, 5857-5870 (2008) +# WRH2008b: Weng LP, van Riemsdijk WH, Hiemstra T. Envtl Sci Technol 42, 8747-8752 (2008) + +# NB There is no guarantee that the following data are internally consistent, or are consistent with the +# aqueous database that you use. +# Refer to the original papers for the associated aqueous model. + +SOLUTION_MASTER_SPECIES + [N5] [N5]O3- 0 14 14 + Perchlorate Perchlorate- 0 35 35 + +SOLUTION_SPECIES + [N5]O3- = [N5]O3- + log_k 0 + + Perchlorate- = Perchlorate- + log_k 0 + +# Goethite + +SURFACE_MASTER_SPECIES +# Goe_uni Goe_uniOH-0.5 +# Goe_tri Goe_triO-0.5 + Goe_uni Goe_uniOH1.5 # PHREEQC needs a neutral species for coupling + Goe_tri Goe_triOH0.5 # surface sites and changing goethite concentrations + +SURFACE_SPECIES +# +# Fe3-O sites +# + Goe_triOH0.5 = Goe_triOH0.5; -log_k 0 + -cd_music 0.5 0 0 0 0 + + Goe_triOH0.5 = Goe_triO-0.5 + 0.5H+ + -cd_music 0 0 0 0 0 + log_k 20 # make Goe_triOH0.5 a negligible species + + Goe_triO-0.5 + H+ = Goe_triOH+0.5 + -cd_music 1 0 0 0 0 + log_k 9.20 # SHR2008 + + Goe_triO-0.5 + Li+ = Goe_triOLi+0.5 + -cd_music 0 1 0 0 0 + log_k 0.10 # HR2006, SHR2008 + + Goe_triO-0.5 + Na+ = Goe_triONa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 # HR2006, SHR2008 + + Goe_triO-0.5 + K+ = Goe_triOK+0.5 + -cd_music 0 1 0 0 0 + log_k -1.61 # HR2006 + + Goe_triO-0.5 + H+ + NO3- = Goe_triOHNO3-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.52 # HR2006a = 9.20 + (-0.68), SHR2008 + + Goe_triO-0.5 + H+ + [N5]O3- = Goe_triOH[N5]O3-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.52 # HR2006a = 9.20 + (-0.68), SHR2008 + + Goe_triO-0.5 + H+ + Cl- = Goe_triOHCl-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.75 # HR2006a = 9.20 + (-0.45) + +# +# Fe-O sites +# + Goe_uniOH1.5 = Goe_uniOH1.5; log_k 0 + -cd_music 0.5 0 0 0 0 + + Goe_uniOH1.5 = Goe_uniOH-0.5 + 0.5H+ + -cd_music 0 0 0 0 0 + log_k 20 # make Goe_uniOH1.5 a negligible species + + Goe_uniOH-0.5 + H+ = Goe_uniOH2+0.5 + -cd_music 1 0 0 0 0 + log_k 9.20 # SHR2008 + + Goe_uniOH-0.5 + Li+ = Goe_uniOHLi+0.5 + -cd_music 0 1 0 0 0 + log_k 0.10 # HR2006, SHR2008 + + Goe_uniOH-0.5 + Na+ = Goe_uniOHNa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 # HR2006, SHR2008 + + Goe_uniOH-0.5 + K+ = Goe_uniOHK+0.5 + -cd_music 0 1 0 0 0 + log_k -1.61 # HR2006 + + Goe_uniOH-0.5 + H+ + NO3- = Goe_uniOH2NO3-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.52 # HR2006a = 9.20 + (-0.68), SHR2008 + + Goe_uniOH-0.5 + H+ + [N5]O3- = Goe_uniOH2[N5]O3-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.52 # HR2006a = 9.20 + (-0.68), SHR2008 + + Goe_uniOH-0.5 + H+ + Cl- = Goe_uniOH2Cl-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.75 # HR2006a = 9.20 + (-0.45) + + + +# +# Cations +# + + +# Iron + +# Ferrous +# 2Goe_uniOH-0.5 + Fe+2 = (Goe_uniOH)2Fe+1 +# log_k 8.47 +# -cd_music 0.73 1.27 0 0 0 + +# Ferrous with surface oxidation to ferric +# 2Goe_uniOH-0.5 + Fe+2 + 2H2O = (Goe_uniOH)2Fe(OH)2-1 + 2H+ +# log_k -9.31 +# -cd_music 0.17 -0.17 0 0 0 + +# Ferrous-arsenite surface complex +# Goe_uniOH-0.5 + Fe+2 + H3AsO3 = Goe_uniOAs(OH)3Fe+0.5 + H+ +# log_k 3.35 +# -cd_music 0.08 0.92 0 0 0 + + + +# Calcium + Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5 + log_k 2.85 # SHR2008 2.93 WRH2008a + -cd_music 0.0 2.0 0 0 0 + + Goe_triO-0.5 + Ca+2 = Goe_triOCa+1.5 + log_k 2.85 # SHR2008 2.93 WRH2008a + -cd_music 0.0 2.0 0 0 0 + + Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5 + log_k 3.69 # SHR2008 3.66 WRH2008a + -cd_music 0.32 1.68 0 0 0 + + Goe_uniOH-0.5 + Ca+2 + H2O = Goe_uniOHCaOH+0.5 + H+ + log_k -9.17 # SHR2008 -9.21 WRH2008a + -cd_music 0.32 0.68 0 0 0 + + + +# Magnesium + 2Goe_uniOH-0.5 + Mg+2 = (Goe_uniOH)2Mg+1 + log_k 4.89 # SHR2008 + -cd_music 0.71 1.29 0 0 0 + + 2Goe_uniOH-0.5 + Mg+2 + H2O = (Goe_uniOH)2MgOH + H+ + log_k -6.44 # SHR2008 + -cd_music 0.71 0.29 0 0 0 + + +# Copper + 2Goe_uniOH-0.5 + Cu+2 = (Goe_uniOH)2Cu+1 + log_k 9.18 # WRH2008 + -cd_music 0.84 1.16 0 0 0 + + 2Goe_uniOH-0.5 + Cu+2 + H2O = (Goe_uniOH)2CuOH + H+ + log_k 3.60 # WRH2008a + -cd_music 0.84 0.16 0 0 0 + + 2Goe_uniOH-0.5 + 2Cu+2 + 2H2O = (Goe_uniOH)2Cu2(OH)2+1 + 2H+ + log_k 3.65 # WRH2008a + -cd_music 0.84 1.16 0 0 0 + + 2Goe_uniOH-0.5 + 2Cu+2 + 3H2O = (Goe_uniOH)2Cu2(OH)3 + 3H+ + log_k -3.10 # WRH2008a + -cd_music 0.84 0.16 0 0 0 + + +# +# Anions +# + + + +# +# Arsenate +# + + Goe_uniOH-0.5 + 2H+ + AsO4-3 = Goe_uniOAsO2OH-1.5 + H2O + log_k 26.60 # SHR2008 + -cd_music 0.30 -1.30 0 0 0 + + 2Goe_uniOH-0.5 + 2H+ + AsO4-3 = (Goe_uniO)2AsO2-2 + 2H2O + log_k 29.77 # SHR2008 + -cd_music 0.47 -1.47 0 0 0 + + 2Goe_uniOH-0.5 + 3H+ + AsO4-3 = (Goe_uniO)2AsOOH- + 2H2O + log_k 33.00 # SHR2008 + -cd_music 0.58 -0.58 0 0 0 + + +# +# Arsenite +# + + Goe_uniOH-0.5 + H3AsO3 = Goe_uniOAs(OH)2-0.5 + H2O + log_k 4.91 # SHR2008 + -cd_music 0.16 -0.16 0 0 0 + + 2Goe_uniOH-0.5 + H3AsO3 = (Goe_uniO)2AsOH-1 + 2H2O + log_k 7.26 # SHR2008 + -cd_music 0.34 -0.34 0 0 0 + + +# +# Phosphate +# + + Goe_uniOH-0.5 + 2H+ + PO4-3 = Goe_uniOPO2OH-1.5 + H2O + log_k 27.65 # SHR2008 + -cd_music 0.28 -1.28 0 0 0 + + 2Goe_uniOH-0.5 + 2H+ + PO4-3 = (Goe_uniO)2PO2-2 + 2H2O + log_k 29.77 # SHR2008 + -cd_music 0.46 -1.46 0 0 0 + +# 2Goe_uniOH-0.5 + 2H+ + PO4-3 + H+ = (Goe_uniO)2POOH- + 2H2O +# log_k 35.4 # SHR2008 +# -cd_music 0.58 -0.58 0 0 0 + + + +# +# Carbonate +# + 2Goe_uniOH-0.5 + 2H+ + CO3-2 = (Goe_uniO)2CO- + 2H2O + log_k 22.33 # SHR2008 + -cd_music 0.68 -0.68 0 0 0 + + +# +# Sulphate +# + Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniOSO3-1.5 + H2O + log_k 9.37 # HR2006 + -cd_music 0.5 -1.5 0 0 0 + + Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniOSO3-1.5 + H2O + log_k 11.06 # HR2006 + -cd_music 1 -1.84 -0.16 0 0 + + +# +# Silica +# + 2Goe_uniOH-0.5 + H4SiO4 = (Goe_uniO)2Si(OH)2-1 + 2H2O + log_k 5.85 # HBR2007 + -cd_music 0.29 -0.29 0 0 0 + + 2Goe_uniOH-0.5 + 4H4SiO4 = (Goe_uniO)2SiOHOSi3O2(OH)7-1 + 5H2O + log_k 13.98 # HBR2007 + -cd_music 0.29 -0.29 0 0 0 + + 2Goe_uniOH-0.5 + 4H4SiO4 = (Goe_uniO)2SiOHOSi3O3(OH)6-2 + 5H2O + H+ + log_k 7.47 # HBR2007 + -cd_music 0.29 -1.29 0 0 0 + +################################################################################################### + +# +# Ferrihydrite (Fhy) +# + +# HvR2009: Hiemstra & van Riemsdijk (2009) Geochim. Cosmochim. Acta 73, 4423-4436. +# HvRRU2009: Hiemstra et al. (2009) Geochim. Cosmochim. Acta 73, 4437-4451. +# The U sorption is sensitive to the aqueous U database used. See HvRRU2009, Table A1. +# The aqueous model used by Hiemstra et al. here is consistent with the NEA database: +# http://migrationdb.jaea.go.jp/tdb_e/d_page_e/d_0500_e.html + +SURFACE_MASTER_SPECIES + # Fhy_unie Fhy_unieOH-0.5 + # Fhy_unic Fhy_unicOH-0.5 + # Fhy_tri Fhy_triO-0.5 + Fhy_unie Fhy_unieOH1.5 + Fhy_unic Fhy_unicOH1.5 + Fhy_tri Fhy_triOH0.5 + +SURFACE_SPECIES + +# +# Fe3-O sites +# + Fhy_triOH0.5 = Fhy_triOH0.5 + -cd_music 0.5 0 0 0 0 + log_k 0 + + Fhy_triOH0.5 = Fhy_triO-0.5 + 0.5H+ + -cd_music 0 0 0 0 0 + log_k 20 + + Fhy_triO-0.5 + H+ = Fhy_triOH+0.5 + -cd_music 1 0 0 0 0 + log_k 8.06 #HvR2009 + + Fhy_triO-0.5 + Na+ = Fhy_triONa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 #HvR2009 + + Fhy_triO-0.5 + H+ + NO3- = Fhy_triOHNO3-0.5 + -cd_music 1 -1 0 0 0 + log_k 7.38 #HvR2009 + + Fhy_triO-0.5 + H+ + [N5]O3- = Fhy_triOH[N5]O3-0.5 + -cd_music 1 -1 0 0 0 + log_k 7.38 #HvR2009 + + Fhy_triO-0.5 + H+ + Cl- = Fhy_triOHCl-0.5 + -cd_music 1 -1 0 0 0 + log_k 7.61 #HvR2009 + + Fhy_triO-0.5 + H+ + Perchlorate- = Fhy_triOHPerchlorate-0.5 + -cd_music 1 -1 0 0 0 + log_k 6.36 #HvR2009 + +# +# Fe-Oa sites (edge sharing) +# + Fhy_unieOH1.5 = Fhy_unieOH1.5 + -cd_music 0.5 0 0 0 0 + log_k 0 + + Fhy_unieOH1.5 = Fhy_unieOH-0.5 + 0.5H+ + -cd_music 0 0 0 0 0 + log_k 20 + + Fhy_unieOH-0.5 + H+ = Fhy_unieOH2+0.5 + -cd_music 1 0 0 0 0 + log_k 8.06 #HvR2009 + + Fhy_unieOH-0.5 + Na+ = Fhy_unieOHNa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 #HvR2009 + + Fhy_unieOH-0.5 + H+ + NO3- = Fhy_unieOH2NO3-0.5 + -cd_music 1 -1 0 0 0 + log_k 7.38 #HvR2009 + + Fhy_unieOH-0.5 + H+ + [N5]O3- = Fhy_unieOH2[N5]O3-0.5 + -cd_music 1 -1 0 0 0 + log_k 7.38 #HvR2009 + + Fhy_unieOH-0.5 + H+ + Cl- = Fhy_unieOH2Cl-0.5 + -cd_music 1 -1 0 0 0 + log_k 7.61 #HvR2009 + + Fhy_unieOH-0.5 + H+ + Perchlorate- = Fhy_unieOH2Perchlorate-0.5 + -cd_music 1 -1 0 0 0 + log_k 6.36 #HvR2009 + +# +# Fe-Ob sites (double corner sharing) +# + Fhy_unicOH1.5 = Fhy_unicOH1.5 + -cd_music 0.5 0 0 0 0 + log_k 0 + + Fhy_unicOH1.5 = Fhy_unicOH-0.5 + 0.5H+ + -cd_music 0 0 0 0 0 + log_k 20 + + Fhy_unicOH-0.5 + H+ = Fhy_unicOH2+0.5 + -cd_music 1 0 0 0 0 + log_k 8.06 #HvR2009 + + Fhy_unicOH-0.5 + Na+ = Fhy_unicOHNa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 #HvR2009 + + Fhy_unicOH-0.5 + H+ + NO3- = Fhy_unicOH2NO3-0.5 + -cd_music 1 -1 0 0 0 + log_k 7.38 #HvR2009 + + Fhy_unicOH-0.5 + H+ + [N5]O3- = Fhy_unicOH2[N5]O3-0.5 + -cd_music 1 -1 0 0 0 + log_k 7.38 #HvR2009 + + Fhy_unicOH-0.5 + H+ + Cl- = Fhy_unicOH2Cl-0.5 + -cd_music 1 -1 0 0 0 + log_k 7.61 #HvR2009 + + Fhy_unicOH-0.5 + H+ + Perchlorate- = Fhy_unicOH2Perchlorate-0.5 + -cd_music 1 -1 0 0 0 + log_k 6.36 #HvR2009 + +# Carbonate + 2Fhy_unicOH-0.5 + 2H+ + CO3-2 = Fhy_unic2O2CO- + 2H2O + -cd_music 0.62 -0.62 0 0 0 + log_k 21.50 #HvRRU2009 + +# Uranium and carbonate + 2Fhy_unieOH-0.5 + UO2+2 = Fhy_unie2(OH)2UO2+ + -cd_music 0.9 1.1 0 0 0 + log_k 9.0 #HvRRU2009 + + 2Fhy_unieOH-0.5 + UO2+2 + H2O = Fhy_unie2(OH)2UO2OH + H+ + -cd_music 0.9 0.1 0 0 0 + log_k 3.30 #HvRRU2009 + + 2Fhy_unieOH-0.5 + UO2+2 + 2H2O = Fhy_unie2(OH)2UO2(OH)2- + 2H+ + -cd_music 0.9 -0.9 0 0 0 + log_k -5.3 #HvRRU2009 + + 2Fhy_unieOH-0.5 + UO2+2 + CO3-2 + H2O = Fhy_unie2(OH)2UO2CO3(OH)-2 + H+ + -cd_music 0.9 -1.9 0 0 0 + log_k 10.49 #HvRRU2009 + + Fhy_unicOH-0.5 + UO2+2 + 3CO3-2 + H+ = Fhy_unic(OCO2)UO2(CO3)2-3.5 + H2O + -cd_music 0.33 -3.33 0 0 0 + log_k 36.63 #HvRRU2009 + + Fhy_unieOH-0.5 + UO2+2 + 3CO3-2 + H+ = Fhy_unie(OCO2)UO2(CO3)2-3.5 + H2O + -cd_music 0.33 -3.33 0 0 0 + log_k 36.63 #HvRRU2009 + + 2Fhy_unieOH-0.5 + 3UO2+2 + 6H2O = Fhy_unie2(OH)2(UO2)3(OH)6- + 6H+ + -cd_music 0.9 -0.9 0 0 0 + log_k -15.8 #HvRRU2009 + + 2Fhy_unieOH-0.5 + 3UO2+2 + CO3-2 + 3H2O = Fhy_unie2(OH)2(UO2)3(OH)3CO3 + 3H+ + -cd_music 0.9 0.1 0 0 0 + log_k 14.6 #HvRRU2009 + + + + diff --git a/EPRI/epri_cdmusic.dat b/EPRI/epri_cdmusic.dat new file mode 100644 index 00000000..ce9db7db --- /dev/null +++ b/EPRI/epri_cdmusic.dat @@ -0,0 +1,12987 @@ +# $Id: minteq.v4.dat 794 2006-02-27 21:06:22Z dlpark $ +# expanded with CD-MUSIC parameters for sorption of oxyanions on goethite and HFO 1/14/2009 dv +# +SOLUTION_MASTER_SPECIES +Alkalinity CO3-2 2.0 HCO3 61.0173 +E e- 0 0 0 +O H2O 0 O 16.00 +O(-2) H2O 0 O +O(0) O2 0 O +Ag Ag+ 0.0 Ag 107.868 +Al Al+3 0.0 Al 26.9815 +As H3AsO4 -1.0 As 74.9216 +As(3) H3AsO3 0.0 As +As(5) H3AsO4 -1.0 As +B H3BO3 0.0 B 10.81 +Ba Ba+2 0.0 Ba 137.33 +Be Be+2 0.0 Be 9.0122 +Br Br- 0.0 Br 79.904 +C CO3-2 2.0 CO3 12.0111 +C(4) CO3-2 2.0 CO3 12.0111 +Cyanide Cyanide- 1.0 Cyanide 26.0177 +Dom_a Dom_a 0.0 C 12.0111 +Dom_b Dom_b 0.0 C 12.0111 +Dom_c Dom_c 0.0 C 12.0111 +Ca Ca+2 0.0 Ca 40.078 +Cd Cd+2 0.0 Cd 112.41 +Cl Cl- 0.0 Cl 35.453 +Co Co+3 -1.0 Co 58.9332 +Co(2) Co+2 0.0 Co +Co(3) Co+3 -1.0 Co +Cr CrO4-2 1.0 Cr 51.996 +Cr(2) Cr+2 0.0 Cr +Cr(3) Cr(OH)2+ 0.0 Cr +Cr(6) CrO4-2 1.0 Cr +Cu Cu+2 0.0 Cu 63.546 +Cu(1) Cu+ 0.0 Cu +Cu(2) Cu+2 0.0 Cu +F F- 0.0 F 18.9984 +Fe Fe+3 -2.0 Fe 55.847 +Fe(2) Fe+2 0.0 Fe +Fe(3) Fe+3 -2.0 Fe +H H+ -1.0 H 1.0079 +H(0) H2 0 H +H(1) H+ -1.0 H +Hg Hg(OH)2 0.0 Hg 200.59 +Hg(0) Hg 0.0 Hg +Hg(1) Hg2+2 0.0 Hg +Hg(2) Hg(OH)2 0.0 Hg +I I- 0.0 I 126.904 +K K+ 0.0 K 39.0983 +Li Li+ 0.0 Li 6.941 +Mg Mg+2 0.0 Mg 24.305 +Mn Mn+3 0.0 Mn 54.938 +Mn(2) Mn+2 0.0 Mn +Mn(3) Mn+3 0.0 Mn +Mn(6) MnO4-2 0.0 Mn +Mn(7) MnO4- 0.0 Mn +Mo MoO4-2 0.0 Mo 95.94 +N NO3- 0.0 N 14.0067 +N(-3) NH4+ 0.0 N +N(3) NO2- 0.0 N +N(5) NO3- 0.0 N +Na Na+ 0.0 Na 22.9898 +Ni Ni+2 0.0 Ni 58.69 +P PO4-3 2.0 P 30.9738 +Pb Pb+2 0.0 Pb 207.2 +S SO4-2 0.0 SO4 32.066 +S(-2) HS- 1.0 S +#S(0) S 0.0 S +S(6) SO4-2 0.0 SO4 +Sb Sb(OH)6- 0.0 Sb 121.75 +Sb(3) Sb(OH)3 0.0 Sb +Sb(5) Sb(OH)6- 0.0 Sb +Se SeO4-2 0.0 Se 78.96 +Se(-2) HSe- 0.0 Se +Se(4) HSeO3- 0.0 Se +Se(6) SeO4-2 0.0 Se +Si H4SiO4 0.0 SiO2 28.0843 +Sn Sn(OH)6-2 0.0 Sn 118.71 +Sn(2) Sn(OH)2 0.0 Sn +Sn(4) Sn(OH)6-2 0.0 Sn +Sr Sr+2 0.0 Sr 87.62 +Tl Tl(OH)3 0.0 Tl 204.383 +Tl(1) Tl+ 0.0 Tl +Tl(3) Tl(OH)3 0.0 Tl +U UO2+2 0.0 U 238.029 +U(3) U+3 0.0 U +U(4) U+4 -4.0 U +U(5) UO2+ 0.0 U +U(6) UO2+2 0.0 U +V VO2+ -2.0 V 50.94 +V(2) V+2 0.0 V +V(3) V+3 -3.0 V +V(4) VO+2 0.0 V +V(5) VO2+ -2.0 V +Zn Zn+2 0.0 Zn 65.39 +Benzoate Benzoate- 0.0 121.116 121.116 +Phenylacetate Phenylacetate- 0.0 135.142 135.142 +Isophthalate Isophthalate-2 0.0 164.117 164.117 +Diethylamine Diethylamine 1.0 73.138 73.138 +Butylamine Butylamine 1.0 73.138 73.138 +Methylamine Methylamine 1.0 31.057 31.057 +Dimethylamine Dimethylamine 1.0 45.084 45.084 +Hexylamine Hexylamine 1.0 101.192 101.192 +Ethylenediamine Ethylenediamine 2.0 60.099 60.099 +Propylamine Propylamine 1.0 59.111 59.111 +Isopropylamine Isopropylamine 1.0 59.111 59.111 +Trimethylamine Trimethylamine 1.0 59.111 59.111 +Citrate Citrate-3 2.0 189.102 189.102 +Nta Nta-3 1.0 188.117 188.117 +Edta Edta-4 2.0 288.214 288.214 +Propionate Propionate- 1.0 73.072 73.072 +Butyrate Butyrate- 1.0 87.098 87.098 +Isobutyrate Isobutyrate- 1.0 87.098 87.098 +Two_picoline Two_picoline 1.0 93.128 93.128 +Three_picoline Three_picoline 1.0 93.128 93.128 +Four_picoline Four_picoline 1.0 93.128 93.128 +Formate Formate- 0.0 45.018 45.018 +Isovalerate Isovalerate- 1.0 101.125 101.125 +Valerate Valerate- 1.0 101.125 101.125 +Acetate Acetate- 1.0 59.045 59.045 +Tartarate Tartarate-2 0.0 148.072 148.072 +Glycine Glycine- 1.0 74.059 74.059 +Salicylate Salicylate-2 1.0 136.107 136.107 +Glutamate Glutamate-2 1.0 145.115 145.115 +Phthalate Phthalate-2 1.0 164.117 164.117 +SOLUTION_SPECIES +e- = e- + log_k 0 +H2O = H2O + log_k 0 +Ag+ = Ag+ + log_k 0 +Al+3 = Al+3 + log_k 0 +H3AsO4 = H3AsO4 + log_k 0 +H3BO3 = H3BO3 + log_k 0 +Ba+2 = Ba+2 + log_k 0 +Be+2 = Be+2 + log_k 0 +Br- = Br- + log_k 0 +CO3-2 = CO3-2 + log_k 0 +Cyanide- = Cyanide- + log_k 0 +Dom_a = Dom_a + log_k 0 +Dom_b = Dom_b + log_k 0 +Dom_c = Dom_c + log_k 0 +Ca+2 = Ca+2 + log_k 0 +Cd+2 = Cd+2 + log_k 0 +Cl- = Cl- + log_k 0 +Co+3 = Co+3 + log_k 0 +CrO4-2 = CrO4-2 + log_k 0 +Cu+2 = Cu+2 + log_k 0 +F- = F- + log_k 0 +Fe+3 = Fe+3 + log_k 0 +H+ = H+ + log_k 0 +Hg(OH)2 = Hg(OH)2 + log_k 0 +I- = I- + log_k 0 +K+ = K+ + log_k 0 +Li+ = Li+ + log_k 0 +Mg+2 = Mg+2 + log_k 0 +Mn+3 = Mn+3 + log_k 0 +MoO4-2 = MoO4-2 + log_k 0 +NO3- = NO3- + log_k 0 +Na+ = Na+ + log_k 0 +Ni+2 = Ni+2 + log_k 0 +PO4-3 = PO4-3 + log_k 0 +Pb+2 = Pb+2 + log_k 0 +SO4-2 = SO4-2 + log_k 0 +Sb(OH)6- = Sb(OH)6- + log_k 0 +SeO4-2 = SeO4-2 + log_k 0 +H4SiO4 = H4SiO4 + log_k 0 +Sn(OH)6-2 = Sn(OH)6-2 + log_k 0 +Sr+2 = Sr+2 + log_k 0 +Tl(OH)3 = Tl(OH)3 + log_k 0 +UO2+2 = UO2+2 + log_k 0 +VO2+ = VO2+ + log_k 0 +Benzoate- = Benzoate- + log_k 0 +Phenylacetate- = Phenylacetate- + log_k 0 +Isophthalate-2 = Isophthalate-2 + log_k 0 +Zn+2 = Zn+2 + log_k 0 +Diethylamine = Diethylamine + log_k 0 +Butylamine = Butylamine + log_k 0 +Methylamine = Methylamine + log_k 0 +Dimethylamine = Dimethylamine + log_k 0 +Hexylamine = Hexylamine + log_k 0 +Ethylenediamine = Ethylenediamine + log_k 0 +Propylamine = Propylamine + log_k 0 +Isopropylamine = Isopropylamine + log_k 0 +Trimethylamine = Trimethylamine + log_k 0 +Citrate-3 = Citrate-3 + log_k 0 +Nta-3 = Nta-3 + log_k 0 +Edta-4 = Edta-4 + log_k 0 +Propionate- = Propionate- + log_k 0 +Butyrate- = Butyrate- + log_k 0 +Isobutyrate- = Isobutyrate- + log_k 0 +Two_picoline = Two_picoline + log_k 0 +Three_picoline = Three_picoline + log_k 0 +Four_picoline = Four_picoline + log_k 0 +Formate- = Formate- + log_k 0 +Isovalerate- = Isovalerate- + log_k 0 +Valerate- = Valerate- + log_k 0 +Acetate- = Acetate- + log_k 0 +Tartarate-2 = Tartarate-2 + log_k 0 +Glycine- = Glycine- + log_k 0 +Salicylate-2 = Salicylate-2 + log_k 0 +Glutamate-2 = Glutamate-2 + log_k 0 +Phthalate-2 = Phthalate-2 + log_k 0 +SOLUTION_SPECIES +Fe+3 + e- = Fe+2 + log_k 13.032 + delta_h -42.7 kJ + -gamma 0 0 + # Id: 2802810 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: +H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O + log_k 18.898 + delta_h -125.6 kJ + -gamma 0 0 + # Id: 600610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O + log_k 24.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 7407410 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 3e- + 4H+ = U+3 + 2H2O + log_k 0.42 + delta_h -42 kJ + -gamma 0 0 + # Id: 8908930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 2e- + 4H+ = U+4 + 2H2O + log_k 9.216 + delta_h -144.1 kJ + -gamma 0 0 + # Id: 8918930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + e- = UO2+ + log_k 2.785 + delta_h -13.8 kJ + -gamma 0 0 + # Id: 8928930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +e- + Mn+3 = Mn+2 + log_k 25.35 + delta_h -107.8 kJ + -gamma 0 0 + # Id: 4704710 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Co+3 + e- = Co+2 + log_k 32.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2002010 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+2 + e- = Cu+ + log_k 2.69 + delta_h 6.9 kJ + -gamma 0 0 + # Id: 2302310 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +V+3 + e- = V+2 + log_k -4.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 9009010 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO+2 + e- + 2H+ = V+3 + H2O + log_k 5.696 + delta_h 0 kJ + -gamma 0 0 + # Id: 9019020 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO2+ + e- + 2H+ = VO+2 + H2O + log_k 16.903 + delta_h -122.7 kJ + -gamma 0 0 + # Id: 9029030 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +SO4-2 + 9H+ + 8e- = HS- + 4H2O + log_k 33.66 + delta_h -60.14 kJ + -gamma 0 0 + # Id: 7307320 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 + 2e- + 4H+ = Sn(OH)2 + 4H2O + log_k 19.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 7907910 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O + log_k 45.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 8708710 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +HSeO3- + 6e- + 6H+ = HSe- + 3H2O + log_k 44.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 7607610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +SeO4-2 + 2e- + 3H+ = HSeO3- + H2O + log_k 36.308 + delta_h -201.2 kJ + -gamma 0 0 + # Id: 7617620 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +0.5Hg2+2 + e- = Hg + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 + # Id: 3600000 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: + +2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O + log_k 43.185 + delta_h -63.59 kJ + -gamma 0 0 + # Id: 3603610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O + log_k 2.947 + delta_h 6.36 kJ + -gamma 0 0 + # Id: 2102110 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O + log_k 67.376 + delta_h -103 kJ + -gamma 0 0 + # Id: 2112120 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: + +2H2O = O2 + 4H+ + 4e- +# Adjusted for equation to aqueous species + log_k -85.9951 + -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 + +2 H+ + 2 e- = H2 + log_k -3.15 + delta_h -1.759 kcal + +NO3- + 2 H+ + 2 e- = NO2- + H2O + log_k 28.570 + delta_h -43.760 kcal + -gamma 3.0000 0.0000 + +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5000 0.0000 + +Mn+2 + 4H2O = MnO4- + 8H+ + 5e- + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 + # Id: 4700020 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 + # Id: 4700021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S-2 + H+ + log_k -17.3 + delta_h 49.4 kJ + -gamma 5 0 + # Id: 3307301 + # log K source: LMa1987 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +HSe- = Se-2 + H+ + log_k -15 + delta_h 48.116 kJ + -gamma 0 0 + # Id: 3307601 + # log K source: SCD3.02 (1968 DKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ = Tl+3 + 3H2O + log_k 3.291 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +0.5Hg2+2 + e- = Hg + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 + # Id: 3600000 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + 2H+ = Hg+2 + 2H2O + log_k 6.194 + delta_h -39.72 kJ + -gamma 0 0 + # Id: 3613300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ = Cr+3 + 2H2O + log_k 9.5688 + delta_h -129.62 kJ + -gamma 0 0 + # Id: 2113300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.10 20.0 +H2O = OH- + H+ + log_k -13.997 + delta_h 55.81 kJ + -gamma 3.5 0 + # Id: 3300020 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ = Sn+2 + 2H2O + log_k 7.094 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + H+ = SnOH+ + H2O + log_k 3.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + H2O = Sn(OH)3- + H+ + log_k -9.497 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Sn(OH)2 + 2H+ = Sn2(OH)2+2 + 2H2O + log_k 9.394 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +3Sn(OH)2 + 2H+ = Sn3(OH)4+2 + 2H2O + log_k 14.394 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903305 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 = HSnO2- + H+ + log_k -8.9347 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903306 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 + 6H+ = Sn+4 + 6H2O + log_k 21.2194 + delta_h 0 kJ + -gamma 0 0 + # Id: 7913301 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 = SnO3-2 + 3H2O + log_k -2.2099 + delta_h 0 kJ + -gamma 0 0 + # Id: 7913302 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Pb+2 + H2O = PbOH+ + H+ + log_k -7.597 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2H2O = Pb(OH)2 + 2H+ + log_k -17.094 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 3H2O = Pb(OH)3- + 3H+ + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.397 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ + log_k -23.888 + delta_h 115.24 kJ + -gamma 0 0 + # Id: 6003304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ + log_k -39.699 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003305 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +4Pb+2 + 4H2O = Pb4(OH)4+4 + 4H+ + log_k -19.988 + delta_h 88.24 kJ + -gamma 0 0 + # Id: 6003306 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H3BO3 + F- = BF(OH)3- + log_k -0.399 + delta_h 7.7404 kJ + -gamma 2.5 0 + # Id: 902700 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3BO3 + 2F- + H+ = BF2(OH)2- + H2O + log_k 7.63 + delta_h 6.8408 kJ + -gamma 2.5 0 + # Id: 902701 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O + log_k 13.22 + delta_h -20.4897 kJ + -gamma 2.5 0 + # Id: 902702 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Al+3 + H2O = AlOH+2 + H+ + log_k -4.997 + delta_h 47.81 kJ + -gamma 5.4 0 + # Id: 303300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 2H2O = Al(OH)2+ + 2H+ + log_k -10.094 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 303301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Al+3 + 3H2O = Al(OH)3 + 3H+ + log_k -16.791 + delta_h 0 kJ + -gamma 0 0 + # Id: 303303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Al+3 + 4H2O = Al(OH)4- + 4H+ + log_k -22.688 + delta_h 173.24 kJ + -gamma 4.5 0 + # Id: 303302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + H2O = TlOH + H+ + log_k -13.207 + delta_h 56.81 kJ + -gamma 0 0 + # Id: 8703300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 2H+ = TlOH+2 + 2H2O + log_k 2.694 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + H+ = Tl(OH)2+ + H2O + log_k 1.897 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + H2O = Tl(OH)4- + H+ + log_k -11.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + H2O = ZnOH+ + H+ + log_k -8.997 + delta_h 55.81 kJ + -gamma 0 0 + # Id: 9503300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2H2O = Zn(OH)2 + 2H+ + log_k -17.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 3H2O = Zn(OH)3- + 3H+ + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ + log_k -40.488 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cd+2 + H2O = CdOH+ + H+ + log_k -10.097 + delta_h 54.81 kJ + -gamma 0 0 + # Id: 1603300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2H2O = Cd(OH)2 + 2H+ + log_k -20.294 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cd+2 + 3H2O = Cd(OH)3- + 3H+ + log_k -32.505 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ + log_k -47.288 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.397 + delta_h 45.81 kJ + -gamma 0 0 + # Id: 1603304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + H+ = HgOH+ + H2O + log_k 2.797 + delta_h -18.91 kJ + -gamma 0 0 + # Id: 3613302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + H2O = Hg(OH)3- + H+ + log_k -14.897 + delta_h 0 kJ + -gamma 0 0 + # Id: 3613303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + H2O = CuOH+ + H+ + log_k -7.497 + delta_h 35.81 kJ + -gamma 4 0 + # Id: 2313300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2H2O = Cu(OH)2 + 2H+ + log_k -16.194 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 3H2O = Cu(OH)3- + 3H+ + log_k -26.879 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ + log_k -39.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + log_k -10.594 + delta_h 76.62 kJ + -gamma 0 0 + # Id: 2313304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + H2O = AgOH + H+ + log_k -11.997 + delta_h 0 kJ + -gamma 0 0 + # Id: 203300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 2H2O = Ag(OH)2- + 2H+ + log_k -24.004 + delta_h 0 kJ + -gamma 0 0 + # Id: 203301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + H2O = NiOH+ + H+ + log_k -9.897 + delta_h 51.81 kJ + -gamma 0 0 + # Id: 5403300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + 2H2O = Ni(OH)2 + 2H+ + log_k -18.994 + delta_h 0 kJ + -gamma 0 0 + # Id: 5403301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + 3H2O = Ni(OH)3- + 3H+ + log_k -29.991 + delta_h 0 kJ + -gamma 0 0 + # Id: 5403302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + H2O = CoOH+ + H+ + log_k -9.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 2H2O = Co(OH)2 + 2H+ + log_k -18.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 3H2O = Co(OH)3- + 3H+ + log_k -31.491 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 4H2O = Co(OH)4-2 + 4H+ + log_k -46.288 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Co+2 + H2O = Co2OH+3 + H+ + log_k -10.997 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +4Co+2 + 4H2O = Co4(OH)4+4 + 4H+ + log_k -30.488 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003306 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 2H2O = CoOOH- + 3H+ + log_k -32.0915 + delta_h 260.454 kJ + -gamma 0 0 + # Id: 2003305 + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: +Co+3 + H2O = CoOH+2 + H+ + log_k -1.291 + delta_h 0 kJ + -gamma 0 0 + # Id: 2013300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Fe+2 + H2O = FeOH+ + H+ + log_k -9.397 + delta_h 55.81 kJ + -gamma 5 0 + # Id: 2803300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+2 + 2H2O = Fe(OH)2 + 2H+ + log_k -20.494 + delta_h 119.62 kJ + -gamma 0 0 + # Id: 2803302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+2 + 3H2O = Fe(OH)3- + 3H+ + log_k -28.991 + delta_h 126.43 kJ + -gamma 5 0 + # Id: 2803301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + H2O = FeOH+2 + H+ + log_k -2.187 + delta_h 41.81 kJ + -gamma 5 0 + # Id: 2813300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2H2O = Fe(OH)2+ + 2H+ + log_k -4.594 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2813301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+3 + 3H2O = Fe(OH)3 + 3H+ + log_k -12.56 + delta_h 103.8 kJ + -gamma 0 0 + # Id: 2813302 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Fe+3 + 4H2O = Fe(OH)4- + 4H+ + log_k -21.588 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2813303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ + log_k -2.854 + delta_h 57.62 kJ + -gamma 0 0 + # Id: 2813304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ + log_k -6.288 + delta_h 65.24 kJ + -gamma 0 0 + # Id: 2813305 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Mn+2 + H2O = MnOH+ + H+ + log_k -10.597 + delta_h 55.81 kJ + -gamma 5 0 + # Id: 4703300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Mn+2 + 3H2O = Mn(OH)3- + 3H+ + log_k -34.8 + delta_h 0 kJ + -gamma 5 0 + # Id: 4703301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Mn+2 + 4H2O = Mn(OH)4-2 + 4H+ + log_k -48.288 + delta_h 0 kJ + -gamma 5 0 + # Id: 4703302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + 4H2O = MnO4- + 8H+ + 5e- + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 + # Id: 4700020 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 + # Id: 4700021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cr(OH)2+ + H+ = Cr(OH)+2 + H2O + log_k 5.9118 + delta_h -77.91 kJ + -gamma 0 0 + # Id: 2113301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + H2O = Cr(OH)3 + H+ + log_k -8.4222 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113302 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+ + log_k -17.8192 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113303 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ = CrO2- + 2H+ + log_k -17.7456 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +V+2 + H2O = VOH+ + H+ + log_k -6.487 + delta_h 59.81 kJ + -gamma 0 0 + # Id: 9003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +V+3 + H2O = VOH+2 + H+ + log_k -2.297 + delta_h 43.81 kJ + -gamma 0 0 + # Id: 9013300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +V+3 + 2H2O = V(OH)2+ + 2H+ + log_k -6.274 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +V+3 + 3H2O = V(OH)3 + 3H+ + log_k -3.0843 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013302 + # log K source: SCD3.02 (1978 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +2V+3 + 2H2O = V2(OH)2+4 + 2H+ + log_k -3.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013304 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2V+3 + 3H2O = V2(OH)3+3 + 3H+ + log_k -10.1191 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +VO+2 + 2H2O = V(OH)3+ + H+ + log_k -5.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 9023300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2VO+2 + 2H2O = H2V2O4+2 + 2H+ + log_k -6.694 + delta_h 53.62 kJ + -gamma 0 0 + # Id: 9023301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +U+4 + H2O = UOH+3 + H+ + log_k -0.597 + delta_h 47.81 kJ + -gamma 0 0 + # Id: 8913300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +U+4 + 2H2O = U(OH)2+2 + 2H+ + log_k -2.27 + delta_h 74.1823 kJ + -gamma 0 0 + # Id: 8913301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 3H2O = U(OH)3+ + 3H+ + log_k -4.935 + delta_h 94.7467 kJ + -gamma 0 0 + # Id: 8913302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 4H2O = U(OH)4 + 4H+ + log_k -8.498 + delta_h 103.596 kJ + -gamma 0 0 + # Id: 8913303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 5H2O = U(OH)5- + 5H+ + log_k -13.12 + delta_h 115.374 kJ + -gamma 0 0 + # Id: 8913304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +6U+4 + 15H2O = U6(OH)15+9 + 15H+ + log_k -17.155 + delta_h 0 kJ + -gamma 0 0 + # Id: 8913305 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +UO2+2 + H2O = UO2OH+ + H+ + log_k -5.897 + delta_h 47.81 kJ + -gamma 0 0 + # Id: 8933300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ + log_k -5.574 + delta_h 41.82 kJ + -gamma 0 0 + # Id: 8933301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ + log_k -15.585 + delta_h 108.05 kJ + -gamma 0 0 + # Id: 8933302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + H2O = BeOH+ + H+ + log_k -5.397 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Be+2 + 2H2O = Be(OH)2 + 2H+ + log_k -13.594 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Be+2 + 3H2O = Be(OH)3- + 3H+ + log_k -23.191 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Be+2 + 4H2O = Be(OH)4-2 + 4H+ + log_k -37.388 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Be+2 + H2O = Be2OH+3 + H+ + log_k -3.177 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103305 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +3Be+2 + 3H2O = Be3(OH)3+3 + 3H+ + log_k -8.8076 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103306 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Mg+2 + H2O = MgOH+ + H+ + log_k -11.397 + delta_h 67.81 kJ + -gamma 6.5 0 + # Id: 4603300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + H2O = CaOH+ + H+ + log_k -12.697 + delta_h 64.11 kJ + -gamma 6 0 + # Id: 1503300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + H2O = SrOH+ + H+ + log_k -13.177 + delta_h 60.81 kJ + -gamma 5 0 + # Id: 8003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ba+2 + H2O = BaOH+ + H+ + log_k -13.357 + delta_h 60.81 kJ + -gamma 5 0 + # Id: 1003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +H+ + F- = HF + log_k 3.17 + delta_h 13.3 kJ + -gamma 0 0 + # Id: 3302700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +H+ + 2F- = HF2- + log_k 3.75 + delta_h 17.4 kJ + -gamma 3.5 0 + # Id: 3302701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2F- + 2H+ = H2F2 + log_k 6.768 + delta_h 0 kJ + -gamma 0 0 + # Id: 3302702 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sb(OH)3 + F- + H+ = SbOF + 2H2O + log_k 6.1864 + delta_h 0 kJ + -gamma 0 0 + # Id: 7402700 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O + log_k 6.1937 + delta_h 0 kJ + -gamma 0 0 + # Id: 7402702 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O + log_k 30.18 + delta_h -68 kJ + -gamma 5 0 + # Id: 7702700 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + F- = SnF+ + 2H2O + log_k 11.582 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902701 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)2 + 2H+ + 2F- = SnF2 + 2H2O + log_k 14.386 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902702 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)2 + 2H+ + 3F- = SnF3- + 2H2O + log_k 17.206 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902703 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)6-2 + 6H+ + 6F- = SnF6-2 + 6H2O + log_k 33.5844 + delta_h 0 kJ + -gamma 0 0 + # Id: 7912701 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Pb+2 + F- = PbF+ + log_k 1.848 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Pb+2 + 2F- = PbF2 + log_k 3.142 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Pb+2 + 3F- = PbF3- + log_k 3.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002702 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 4F- = PbF4-2 + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002703 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +H3BO3 + 3H+ + 4F- = BF4- + 3H2O + log_k 19.912 + delta_h -18.67 kJ + -gamma 2.5 0 + # Id: 902703 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 1.00 25.0 +Al+3 + F- = AlF+2 + log_k 7 + delta_h 4.6 kJ + -gamma 5.4 0 + # Id: 302700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 2F- = AlF2+ + log_k 12.6 + delta_h 8.3 kJ + -gamma 5.4 0 + # Id: 302701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 3F- = AlF3 + log_k 16.7 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 302702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 4F- = AlF4- + log_k 19.4 + delta_h 8.7 kJ + -gamma 4.5 0 + # Id: 302703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + F- = TlF + log_k 0.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 8702700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + F- = ZnF+ + log_k 1.3 + delta_h 11 kJ + -gamma 0 0 + # Id: 9502700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + F- = CdF+ + log_k 1.2 + delta_h 5 kJ + -gamma 0 0 + # Id: 1602700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2F- = CdF2 + log_k 1.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 1602701 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2H+ + F- = HgF+ + 2H2O + log_k 7.763 + delta_h -35.72 kJ + -gamma 0 0 + # Id: 3612701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Cu+2 + F- = CuF+ + log_k 1.8 + delta_h 13 kJ + -gamma 0 0 + # Id: 2312700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + F- = AgF + log_k 0.4 + delta_h 12 kJ + -gamma 0 0 + # Id: 202700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + F- = NiF+ + log_k 1.4 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 5402700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Co+2 + F- = CoF+ + log_k 1.5 + delta_h 9.2 kJ + -gamma 0 0 + # Id: 2002700 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Fe+3 + F- = FeF+2 + log_k 6.04 + delta_h 10 kJ + -gamma 5 0 + # Id: 2812700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2F- = FeF2+ + log_k 10.4675 + delta_h 17 kJ + -gamma 5 0 + # Id: 2812701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Fe+3 + 3F- = FeF3 + log_k 13.617 + delta_h 29 kJ + -gamma 0 0 + # Id: 2812702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Mn+2 + F- = MnF+ + log_k 1.6 + delta_h 11 kJ + -gamma 5 0 + # Id: 4702700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + F- = CrF+2 + 2H2O + log_k 14.7688 + delta_h -70.2452 kJ + -gamma 0 0 + # Id: 2112700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +VO+2 + F- = VOF+ + log_k 3.778 + delta_h 7.9 kJ + -gamma 0 0 + # Id: 9022700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO+2 + 2F- = VOF2 + log_k 6.352 + delta_h 14 kJ + -gamma 0 0 + # Id: 9022701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO+2 + 3F- = VOF3- + log_k 7.902 + delta_h 20 kJ + -gamma 0 0 + # Id: 9022702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO+2 + 4F- = VOF4-2 + log_k 8.508 + delta_h 26 kJ + -gamma 0 0 + # Id: 9022703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO2+ + F- = VO2F + log_k 3.244 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +VO2+ + 2F- = VO2F2- + log_k 5.804 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +VO2+ + 3F- = VO2F3-2 + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032702 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +VO2+ + 4F- = VO2F4-3 + log_k 6.592 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032703 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +U+4 + F- = UF+3 + log_k 9.3 + delta_h 21.1292 kJ + -gamma 0 0 + # Id: 8912700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +U+4 + 2F- = UF2+2 + log_k 16.4 + delta_h 30.1248 kJ + -gamma 0 0 + # Id: 8912701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +U+4 + 3F- = UF3+ + log_k 21.6 + delta_h 29.9156 kJ + -gamma 0 0 + # Id: 8912702 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +U+4 + 4F- = UF4 + log_k 23.64 + delta_h 19.2464 kJ + -gamma 0 0 + # Id: 8912703 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 5F- = UF5- + log_k 25.238 + delta_h 20.2924 kJ + -gamma 0 0 + # Id: 8912704 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 6F- = UF6-2 + log_k 27.718 + delta_h 13.8072 kJ + -gamma 0 0 + # Id: 8912705 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + F- = UO2F+ + log_k 5.14 + delta_h 1 kJ + -gamma 0 0 + # Id: 8932700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2F- = UO2F2 + log_k 8.6 + delta_h 2 kJ + -gamma 0 0 + # Id: 8932701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 3F- = UO2F3- + log_k 11 + delta_h 2 kJ + -gamma 0 0 + # Id: 8932702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 4F- = UO2F4-2 + log_k 11.9 + delta_h 0.4 kJ + -gamma 0 0 + # Id: 8932703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + F- = BeF+ + log_k 5.249 + delta_h 0 kJ + -gamma 0 0 + # Id: 1102701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Be+2 + 2F- = BeF2 + log_k 9.1285 + delta_h -4 kJ + -gamma 0 0 + # Id: 1102702 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Be+2 + 3F- = BeF3- + log_k 11.9085 + delta_h -8 kJ + -gamma 0 0 + # Id: 1102703 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Mg+2 + F- = MgF+ + log_k 2.05 + delta_h 13 kJ + -gamma 4.5 0 + # Id: 4602700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + F- = CaF+ + log_k 1.038 + delta_h 14 kJ + -gamma 5 0 + # Id: 1502700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Sr+2 + F- = SrF+ + log_k 0.548 + delta_h 16 kJ + -gamma 0 0 + # Id: 8002701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +Na+ + F- = NaF + log_k -0.2 + delta_h 12 kJ + -gamma 0 0 + # Id: 5002700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + Cl- = SnCl+ + 2H2O + log_k 8.734 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 2Cl- = SnCl2 + 2H2O + log_k 9.524 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 3Cl- = SnCl3- + 2H2O + log_k 8.3505 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901803 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 +Pb+2 + Cl- = PbCl+ + log_k 1.55 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 6001800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2Cl- = PbCl2 + log_k 2.2 + delta_h 12 kJ + -gamma 0 0 + # Id: 6001801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 3Cl- = PbCl3- + log_k 1.8 + delta_h 4 kJ + -gamma 0 0 + # Id: 6001802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 4Cl- = PbCl4-2 + log_k 1.46 + delta_h 14.7695 kJ + -gamma 0 0 + # Id: 6001803 + # log K source: SCD3.02 (1984 SEa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl+ + Cl- = TlCl + log_k 0.51 + delta_h -6.2 kJ + -gamma 0 0 + # Id: 8701800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + 2Cl- = TlCl2- + log_k 0.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 8701801 + # log K source: SCD3.02 (1992 RAb) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + Cl- = TlCl+2 + 3H2O + log_k 11.011 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + 2Cl- = TlCl2+ + 3H2O + log_k 16.771 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + 3Cl- = TlCl3 + 3H2O + log_k 19.791 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + 4Cl- = TlCl4- + 3H2O + log_k 21.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711803 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O + log_k 10.629 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + Cl- = ZnCl+ + log_k 0.4 + delta_h 5.4 kJ + -gamma 4 0 + # Id: 9501800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2Cl- = ZnCl2 + log_k 0.6 + delta_h 37 kJ + -gamma 0 0 + # Id: 9501801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 3Cl- = ZnCl3- + log_k 0.5 + delta_h 39.999 kJ + -gamma 4 0 + # Id: 9501802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 4Cl- = ZnCl4-2 + log_k 0.199 + delta_h 45.8566 kJ + -gamma 5 0 + # Id: 9501803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + H2O + Cl- = ZnOHCl + H+ + log_k -7.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + Cl- = CdCl+ + log_k 1.98 + delta_h 1 kJ + -gamma 0 0 + # Id: 1601800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Cl- = CdCl2 + log_k 2.6 + delta_h 3 kJ + -gamma 0 0 + # Id: 1601801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 3Cl- = CdCl3- + log_k 2.4 + delta_h 10 kJ + -gamma 0 0 + # Id: 1601802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + H2O + Cl- = CdOHCl + H+ + log_k -7.404 + delta_h 18.2213 kJ + -gamma 0 0 + # Id: 1601803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2H+ + Cl- = HgCl+ + 2H2O + log_k 13.494 + delta_h -62.72 kJ + -gamma 0 0 + # Id: 3611800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 2Cl- = HgCl2 + 2H2O + log_k 20.194 + delta_h -92.42 kJ + -gamma 0 0 + # Id: 3611801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 3Cl- = HgCl3- + 2H2O + log_k 21.194 + delta_h -94.02 kJ + -gamma 0 0 + # Id: 3611802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 4Cl- = HgCl4-2 + 2H2O + log_k 21.794 + delta_h -100.72 kJ + -gamma 0 0 + # Id: 3611803 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O + log_k 25.532 + delta_h -135.3 kJ + -gamma 0 0 + # Id: 3611804 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + H+ + Cl- = HgClOH + H2O + log_k 10.444 + delta_h -42.72 kJ + -gamma 0 0 + # Id: 3611805 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Cu+2 + Cl- = CuCl+ + log_k 0.2 + delta_h 8.3 kJ + -gamma 4 0 + # Id: 2311800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2Cl- = CuCl2 + log_k -0.26 + delta_h 44.183 kJ + -gamma 0 0 + # Id: 2311801 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 3Cl- = CuCl3- + log_k -2.29 + delta_h 57.279 kJ + -gamma 4 0 + # Id: 2311802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+2 + 4Cl- = CuCl4-2 + log_k -4.59 + delta_h 32.5515 kJ + -gamma 5 0 + # Id: 2311803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+ + 2Cl- = CuCl2- + log_k 5.42 + delta_h -1.7573 kJ + -gamma 4 0 + # Id: 2301800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+ + 3Cl- = CuCl3-2 + log_k 4.75 + delta_h 1.0878 kJ + -gamma 5 0 + # Id: 2301801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+ + Cl- = CuCl + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2301802 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + Cl- = AgCl + log_k 3.31 + delta_h -12 kJ + -gamma 0 0 + # Id: 201800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Cl- = AgCl2- + log_k 5.25 + delta_h -16 kJ + -gamma 0 0 + # Id: 201801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + 3Cl- = AgCl3-2 + log_k 5.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 201802 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 4Cl- = AgCl4-3 + log_k 5.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 201803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ni+2 + Cl- = NiCl+ + log_k 0.408 + delta_h 2 kJ + -gamma 0 0 + # Id: 5401800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Ni+2 + 2Cl- = NiCl2 + log_k -1.89 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401801 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + Cl- = CoCl+ + log_k 0.539 + delta_h 2 kJ + -gamma 0 0 + # Id: 2001800 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Co+3 + Cl- = CoCl+2 + log_k 2.3085 + delta_h 16 kJ + -gamma 0 0 + # Id: 2011800 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Fe+3 + Cl- = FeCl+2 + log_k 1.48 + delta_h 23 kJ + -gamma 5 0 + # Id: 2811800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2Cl- = FeCl2+ + log_k 2.13 + delta_h 0 kJ + -gamma 5 0 + # Id: 2811801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+3 + 3Cl- = FeCl3 + log_k 1.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 2811802 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + Cl- = MnCl+ + log_k 0.1 + delta_h 0 kJ + -gamma 5 0 + # Id: 4701800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 20.0 +Mn+2 + 2Cl- = MnCl2 + log_k 0.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 4701801 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + 3Cl- = MnCl3- + log_k -0.31 + delta_h 0 kJ + -gamma 5 0 + # Id: 4701802 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + Cl- = CrCl+2 + 2H2O + log_k 9.6808 + delta_h -103.62 kJ + -gamma 0 0 + # Id: 2111800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O + log_k 8.658 + delta_h -39.2208 kJ + -gamma 0 0 + # Id: 2111801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O + log_k 2.9627 + delta_h 0 kJ + -gamma 0 0 + # Id: 2111802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO+2 + Cl- = VOCl+ + log_k 0.448 + delta_h 0 kJ + -gamma 0 0 + # Id: 9021800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +U+4 + Cl- = UCl+3 + log_k 1.7 + delta_h -20 kJ + -gamma 0 0 + # Id: 8911800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + Cl- = UO2Cl+ + log_k 0.21 + delta_h 16 kJ + -gamma 0 0 + # Id: 8931800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + Cl- = BeCl+ + log_k 0.2009 + delta_h 0 kJ + -gamma 5 0 + # Id: 1101801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 20.0 +Sn(OH)2 + 2H+ + Br- = SnBr+ + 2H2O + log_k 8.254 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 2Br- = SnBr2 + 2H2O + log_k 8.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901302 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 3Br- = SnBr3- + 2H2O + log_k 7.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901303 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 3.00 25.0 +Pb+2 + Br- = PbBr+ + log_k 1.7 + delta_h 8 kJ + -gamma 0 0 + # Id: 6001300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2Br- = PbBr2 + log_k 2.6 + delta_h -4 kJ + -gamma 0 0 + # Id: 6001301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + Br- = TlBr + log_k 0.91 + delta_h -12 kJ + -gamma 0 0 + # Id: 8701300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + 2Br- = TlBr2- + log_k -0.384 + delta_h 12.36 kJ + -gamma 0 0 + # Id: 8701301 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 4.00 25.0 +Tl+ + Br- + Cl- = TlBrCl- + log_k 0.8165 + delta_h 0 kJ + -gamma 0 0 + # Id: 8701302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl+ + I- + Br- = TlIBr- + log_k 2.185 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 3H+ + Br- = TlBr+2 + 3H2O + log_k 12.803 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Tl(OH)3 + 3H+ + 2Br- = TlBr2+ + 3H2O + log_k 20.711 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O + log_k 27.0244 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O + log_k 31.1533 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + Br- = ZnBr+ + log_k -0.07 + delta_h 1 kJ + -gamma 0 0 + # Id: 9501300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2Br- = ZnBr2 + log_k -0.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + Br- = CdBr+ + log_k 2.15 + delta_h -3 kJ + -gamma 0 0 + # Id: 1601300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Br- = CdBr2 + log_k 3 + delta_h -3 kJ + -gamma 0 0 + # Id: 1601301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + Br- = HgBr+ + 2H2O + log_k 15.803 + delta_h -81.92 kJ + -gamma 0 0 + # Id: 3611301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 2Br- = HgBr2 + 2H2O + log_k 24.2725 + delta_h -127.12 kJ + -gamma 0 0 + # Id: 3611302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O + log_k 26.7025 + delta_h -138.82 kJ + -gamma 0 0 + # Id: 3611303 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O + log_k 27.933 + delta_h -153.72 kJ + -gamma 0 0 + # Id: 3611304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O + log_k 22.1811 + delta_h -113.77 kJ + -gamma 0 0 + # Id: 3611305 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O + log_k 27.3133 + delta_h -151.27 kJ + -gamma 0 0 + # Id: 3611306 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O + log_k 34.2135 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611307 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O + log_k 32.3994 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611308 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O + log_k 30.1528 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611309 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + H+ + Br- = HgBrOH + H2O + log_k 12.433 + delta_h 0 kJ + -gamma 0 0 + # Id: 3613301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Ag+ + Br- = AgBr + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 201300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Br- = AgBr2- + log_k 7.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 201301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 3Br- = AgBr3-2 + log_k 8.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 201302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + Br- = NiBr+ + log_k 0.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O + log_k 7.5519 + delta_h -46.9068 kJ + -gamma 0 0 + # Id: 2111300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Be+2 + Br- = BeBr+ + log_k 0.1009 + delta_h 0 kJ + -gamma 5 0 + # Id: 1101301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 20.0 +Pb+2 + I- = PbI+ + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2I- = PbI2 + log_k 3.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl+ + I- = TlI + log_k 1.4279 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl+ + 2I- = TlI2- + log_k 1.8588 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O + log_k 34.7596 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + I- = ZnI+ + log_k -2.0427 + delta_h -4 kJ + -gamma 0 0 + # Id: 9503800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 3.00 25.0 +Zn+2 + 2I- = ZnI2 + log_k -1.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + I- = CdI+ + log_k 2.28 + delta_h -9.6 kJ + -gamma 0 0 + # Id: 1603800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2I- = CdI2 + log_k 3.92 + delta_h -12 kJ + -gamma 0 0 + # Id: 1603801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + I- = HgI+ + 2H2O + log_k 19.603 + delta_h -111.22 kJ + -gamma 0 0 + # Id: 3613801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 2I- = HgI2 + 2H2O + log_k 30.8225 + delta_h -182.72 kJ + -gamma 0 0 + # Id: 3613802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 3I- = HgI3- + 2H2O + log_k 34.6025 + delta_h -194.22 kJ + -gamma 0 0 + # Id: 3613803 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 4I- = HgI4-2 + 2H2O + log_k 36.533 + delta_h -220.72 kJ + -gamma 0 0 + # Id: 3613804 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Ag+ + I- = AgI + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 203800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 +Ag+ + 2I- = AgI2- + log_k 11.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 203801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 +Ag+ + 3I- = AgI3-2 + log_k 12.6 + delta_h -122 kJ + -gamma 0 0 + # Id: 203802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + 4I- = AgI4-3 + log_k 14.229 + delta_h 0 kJ + -gamma 0 0 + # Id: 203803 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 +Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O + log_k 4.8289 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H+ + HS- = H2S + log_k 7.02 + delta_h -22 kJ + -gamma 0 0 + # Id: 3307300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2HS- = Pb(HS)2 + log_k 15.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Pb+2 + 3HS- = Pb(HS)3- + log_k 16.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl+ + HS- = TlHS + log_k 2.474 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +2Tl+ + HS- = Tl2HS+ + log_k 5.974 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+ + log_k 1.0044 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+ + log_k -11.0681 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 2HS- = Zn(HS)2 + log_k 12.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507300 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 3HS- = Zn(HS)3- + log_k 16.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 3HS- = ZnS(HS)2-2 + H+ + log_k 6.12 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507302 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2HS- + 2HS- = Zn(HS)4-2 + log_k 14.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507303 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2HS- = ZnS(HS)- + H+ + log_k 6.81 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507304 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cd+2 + HS- = CdHS+ + log_k 8.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + 2HS- = Cd(HS)2 + log_k 15.212 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + 3HS- = Cd(HS)3- + log_k 17.112 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + 4HS- = Cd(HS)4-2 + log_k 19.308 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Hg(OH)2 + 2HS- = HgS2-2 + 2H2O + log_k 29.414 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Hg(OH)2 + 2H+ + 2HS- = Hg(HS)2 + 2H2O + log_k 44.516 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Hg(OH)2 + H+ + 2HS- = HgHS2- + 2H2O + log_k 38.122 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Cu+2 + 3HS- = Cu(HS)3- + log_k 25.899 + delta_h 0 kJ + -gamma 0 0 + # Id: 2317300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + HS- = AgHS + log_k 13.8145 + delta_h 0 kJ + -gamma 0 0 + # Id: 207300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Ag+ + 2HS- = Ag(HS)2- + log_k 17.9145 + delta_h 0 kJ + -gamma 0 0 + # Id: 207301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Fe+2 + 2HS- = Fe(HS)2 + log_k 8.95 + delta_h 0 kJ + -gamma 0 0 + # Id: 2807300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Fe+2 + 3HS- = Fe(HS)3- + log_k 10.987 + delta_h 0 kJ + -gamma 0 0 + # Id: 2807301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +HS- = S2-2 + H+ + log_k -11.7828 + delta_h 46.4 kJ + -gamma 0 0 + -no_check + # Id: 7317300 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S3-2 + H+ + log_k -10.7667 + delta_h 42.2 kJ + -gamma 0 0 + -no_check + # Id: 7317301 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S4-2 + H+ + log_k -9.9608 + delta_h 39.3 kJ + -gamma 0 0 + -no_check + # Id: 7317302 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S5-2 + H+ + log_k -9.3651 + delta_h 37.6 kJ + -gamma 0 0 + -no_check + # Id: 7317303 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S6-2 + H+ + log_k -9.881 + delta_h 0 kJ + -gamma 0 0 + -no_check + # Id: 7317304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O + log_k 49.3886 + delta_h -321.78 kJ + -gamma 0 0 + # Id: 7407300 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cu+ + 2HS- = Cu(S4)2-3 + 2H+ + log_k 3.39 + delta_h 0 kJ + -gamma 23 0 + -no_check + # Id: 2307300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+ + 2HS- = CuS4S5-3 + 2H+ + log_k 2.66 + delta_h 0 kJ + -gamma 25 0 + -no_check + # Id: 2307301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2HS- = Ag(S4)2-3 + 2H+ + log_k 0.991 + delta_h 0 kJ + -gamma 22 0 + -no_check + # Id: 207302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2HS- = AgS4S5-3 + 2H+ + log_k 0.68 + delta_h 0 kJ + -gamma 24 0 + -no_check + # Id: 207303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2HS- = Ag(HS)S4-2 + H+ + log_k 10.431 + delta_h 0 kJ + -gamma 15 0 + -no_check + # Id: 207304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H+ + SO4-2 = HSO4- + log_k 1.99 + delta_h 22 kJ + -gamma 4.5 0 + # Id: 3307320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +NH4+ + SO4-2 = NH4SO4- + log_k 1.03 + delta_h 0 kJ + -gamma 5 0 + # Id: 4907320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + SO4-2 = PbSO4 + log_k 2.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2SO4-2 = Pb(SO4)2-2 + log_k 3.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007321 + # log K source: SCD3.02 (1960 RKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Al+3 + SO4-2 = AlSO4+ + log_k 3.89 + delta_h 28 kJ + -gamma 4.5 0 + # Id: 307320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 2SO4-2 = Al(SO4)2- + log_k 4.92 + delta_h 11.9 kJ + -gamma 4.5 0 + # Id: 307321 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Tl+ + SO4-2 = TlSO4- + log_k 1.37 + delta_h -0.8 kJ + -gamma 0 0 + # Id: 8707320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + SO4-2 = ZnSO4 + log_k 2.34 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 9507320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2SO4-2 = Zn(SO4)2-2 + log_k 3.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507321 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + SO4-2 = CdSO4 + log_k 2.37 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 1607320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2SO4-2 = Cd(SO4)2-2 + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607321 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2H+ + SO4-2 = HgSO4 + 2H2O + log_k 8.612 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Cu+2 + SO4-2 = CuSO4 + log_k 2.36 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 2317320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + SO4-2 = AgSO4- + log_k 1.3 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 207320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + SO4-2 = NiSO4 + log_k 2.3 + delta_h 5.8 kJ + -gamma 0 0 + # Id: 5407320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + 2SO4-2 = Ni(SO4)2-2 + log_k 0.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 5407321 + # log K source: SCD3.02 (1978 BLa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + SO4-2 = CoSO4 + log_k 2.3 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 2007320 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Fe+2 + SO4-2 = FeSO4 + log_k 2.39 + delta_h 8 kJ + -gamma 0 0 + # Id: 2807320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + SO4-2 = FeSO4+ + log_k 4.05 + delta_h 25 kJ + -gamma 5 0 + # Id: 2817320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2SO4-2 = Fe(SO4)2- + log_k 5.38 + delta_h 19.2 kJ + -gamma 0 0 + # Id: 2817321 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Mn+2 + SO4-2 = MnSO4 + log_k 2.25 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 4707320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + SO4-2 = CrSO4+ + 2H2O + log_k 12.9371 + delta_h -98.62 kJ + -gamma 0 0 + # Id: 2117320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 50.0 +Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O + log_k 8.2871 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117321 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O + log_k 16.155 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117323 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O + log_k 17.9288 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117324 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + SO4-2 = USO4+2 + log_k 6.6 + delta_h 8 kJ + -gamma 0 0 + # Id: 8917320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +U+4 + 2SO4-2 = U(SO4)2 + log_k 10.5 + delta_h 33 kJ + -gamma 0 0 + # Id: 8917321 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + SO4-2 = UO2SO4 + log_k 3.18 + delta_h 20 kJ + -gamma 0 0 + # Id: 8937320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2SO4-2 = UO2(SO4)2-2 + log_k 4.3 + delta_h 38 kJ + -gamma 0 0 + # Id: 8937321 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +V+3 + SO4-2 = VSO4+ + log_k 2.674 + delta_h 0 kJ + -gamma 0 0 + # Id: 9017320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +VO+2 + SO4-2 = VOSO4 + log_k 2.44 + delta_h 17 kJ + -gamma 0 0 + # Id: 9027320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +VO2+ + SO4-2 = VO2SO4- + log_k 1.378 + delta_h 0 kJ + -gamma 0 0 + # Id: 9037320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Be+2 + SO4-2 = BeSO4 + log_k 2.19 + delta_h 29 kJ + -gamma 0 0 + # Id: 1107321 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Be+2 + 2SO4-2 = Be(SO4)2-2 + log_k 2.596 + delta_h 0 kJ + -gamma 0 0 + # Id: 1107322 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Mg+2 + SO4-2 = MgSO4 + log_k 2.26 + delta_h 5.8 kJ + -gamma 0 0 + # Id: 4607320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + SO4-2 = CaSO4 + log_k 2.36 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 1507320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + SO4-2 = SrSO4 + log_k 2.3 + delta_h 8 kJ + -gamma 0 0 + # Id: 8007321 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Li+ + SO4-2 = LiSO4- + log_k 0.64 + delta_h 0 kJ + -gamma 5 0 + # Id: 4407320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Na+ + SO4-2 = NaSO4- + log_k 0.73 + delta_h 1 kJ + -gamma 5.4 0 + # Id: 5007320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +K+ + SO4-2 = KSO4- + log_k 0.85 + delta_h 4.1 kJ + -gamma 5.4 0 + # Id: 4107320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +HSe- + H+ = H2Se + log_k 3.89 + delta_h 3.3 kJ + -gamma 0 0 + # Id: 3307600 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +2Ag+ + HSe- = Ag2Se + H+ + log_k 34.911 + delta_h 0 kJ + -gamma 0 0 + # Id: 207600 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Ag+ + H2O + 2HSe- = AgOH(Se)2-4 + 3H+ + log_k -20.509 + delta_h 0 kJ + -gamma 0 0 + # Id: 207601 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Mn+2 + HSe- = MnSe + H+ + log_k -5.385 + delta_h 0 kJ + -gamma 0 0 + # Id: 4707600 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +HSeO3- = SeO3-2 + H+ + log_k -8.4 + delta_h 5.02 kJ + -gamma 0 0 + # Id: 3307611 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +HSeO3- + H+ = H2SeO3 + log_k 2.63 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 3307610 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2HSeO3- = Cd(SeO3)2-2 + 2H+ + log_k -10.884 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607610 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Ag+ + HSeO3- = AgSeO3- + H+ + log_k -5.592 + delta_h 0 kJ + -gamma 0 0 + # Id: 207610 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Ag+ + 2HSeO3- = Ag(SeO3)2-3 + 2H+ + log_k -13.04 + delta_h 0 kJ + -gamma 0 0 + # Id: 207611 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Fe+3 + HSeO3- = FeHSeO3+2 + log_k 3.422 + delta_h 25 kJ + -gamma 0 0 + # Id: 2817610 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +SeO4-2 + H+ = HSeO4- + log_k 1.7 + delta_h 23 kJ + -gamma 0 0 + # Id: 3307620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Zn+2 + SeO4-2 = ZnSeO4 + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507620 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2SeO4-2 = Zn(SeO4)2-2 + log_k 2.196 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507621 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + SeO4-2 = CdSeO4 + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607620 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + SeO4-2 = NiSeO4 + log_k 2.67 + delta_h 14 kJ + -gamma 0 0 + # Id: 5407620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + SeO4-2 = CoSeO4 + log_k 2.7 + delta_h 12 kJ + -gamma 0 0 + # Id: 2007621 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mn+2 + SeO4-2 = MnSeO4 + log_k 2.43 + delta_h 14 kJ + -gamma 0 0 + # Id: 4707620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +NH4+ = NH3 + H+ + log_k -9.244 + delta_h -52 kJ + -gamma 0 0 + # Id: 3304900 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + NH4+ = AgNH3+ + H+ + log_k -5.934 + delta_h -72 kJ + -gamma 0 0 + # Id: 204901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2NH4+ = Ag(NH3)2+ + 2H+ + log_k -11.268 + delta_h -160 kJ + -gamma 0 0 + # Id: 204902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2H2O + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614900 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 22.0 +Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O + log_k 5.506 + delta_h -246.72 kJ + -gamma 0 0 + # Id: 3614901 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + 2H2O + H+ + log_k -3.138 + delta_h -312.72 kJ + -gamma 0 0 + # Id: 3614902 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 2.00 25.0 +Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H2O + 2H+ + log_k -11.482 + delta_h -379.72 kJ + -gamma 0 0 + # Id: 3614903 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.10 25.0 +Cu+2 + NH4+ = CuNH3+2 + H+ + log_k -5.234 + delta_h -72 kJ + -gamma 0 0 + # Id: 2314901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + NH4+ = NiNH3+2 + H+ + log_k -6.514 + delta_h -67 kJ + -gamma 0 0 + # Id: 5404901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Ni+2 + 2NH4+ = Ni(NH3)2+2 + 2H+ + log_k -13.598 + delta_h -111.6 kJ + -gamma 0 0 + # Id: 5404902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + NH4+ = Co(NH3)+2 + H+ + log_k -7.164 + delta_h -65 kJ + -gamma 0 0 + # Id: 2004900 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 2NH4+ = Co(NH3)2+2 + 2H+ + log_k -14.778 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 +Co+2 + 3NH4+ = Co(NH3)3+2 + 3H+ + log_k -22.922 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004902 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 +Co+2 + 4NH4+ = Co(NH3)4+2 + 4H+ + log_k -31.446 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004903 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 30.0 +Co+2 + 5NH4+ = Co(NH3)5+2 + 5H+ + log_k -40.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004904 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 30.0 +Co+3 + 6NH4+ + H2O = Co(NH3)6OH+2 + 7H+ + log_k -43.7148 + delta_h 0 kJ + -gamma 0 0 + # Id: 2014901 + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: +Co+3 + 5NH4+ + Cl- = Co(NH3)5Cl+2 + 5H+ + log_k -17.9584 + delta_h 113.38 kJ + -gamma 0 0 + # Id: 2014902 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + Cl- = Co(NH3)6Cl+2 + 6H+ + log_k -33.9179 + delta_h 104.34 kJ + -gamma 0 0 + # Id: 2014903 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + Br- = Co(NH3)6Br+2 + 6H+ + log_k -33.8884 + delta_h 110.57 kJ + -gamma 0 0 + # Id: 2014904 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + I- = Co(NH3)6I+2 + 6H+ + log_k -33.4808 + delta_h 115.44 kJ + -gamma 0 0 + # Id: 2014905 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + SO4-2 = Co(NH3)6SO4+ + 6H+ + log_k -28.9926 + delta_h 124.5 kJ + -gamma 0 0 + # Id: 2014906 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 2H2O + 4H+ + log_k -32.8952 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114900 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 4.50 25.0 +Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O + log_k -30.2759 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114901 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+ + log_k -31.7932 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114904 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O + log_k -31.887 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114905 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O + log_k -32.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114906 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +#Cr(OH)2+ + 4NH4+ = cis+ + 4H+ +# log_k -29.8574 +# delta_h 0 kJ +# -gamma 0 0 +# # Id: 4902113 +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: +#Cr(OH)2+ + 4NH4+ = trans+ + 4H+ +# log_k -30.5537 +# delta_h 0 kJ +# -gamma 0 0 +# # Id: 4902114 +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: +Ca+2 + NH4+ = CaNH3+2 + H+ + log_k -9.144 + delta_h 0 kJ + -gamma 0 0 + # Id: 1504901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Ca+2 + 2NH4+ = Ca(NH3)2+2 + 2H+ + log_k -18.788 + delta_h 0 kJ + -gamma 0 0 + # Id: 1504902 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Sr+2 + NH4+ = SrNH3+2 + H+ + log_k -9.344 + delta_h 0 kJ + -gamma 0 0 + # Id: 8004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Ba+2 + NH4+ = BaNH3+2 + H+ + log_k -9.444 + delta_h 0 kJ + -gamma 0 0 + # Id: 1004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Tl+ + NO2- = TlNO2 + log_k 0.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 8704910 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + NO2- = AgNO2 + log_k 2.32 + delta_h -29 kJ + -gamma 0 0 + # Id: 204911 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2NO2- = Ag(NO2)2- + log_k 2.51 + delta_h -46 kJ + -gamma 0 0 + # Id: 204910 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cu+2 + NO2- = CuNO2+ + log_k 2.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314911 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2NO2- = Cu(NO2)2 + log_k 3.03 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314912 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + NO2- = CoNO2+ + log_k 0.848 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004911 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)2 + 2H+ + NO3- = SnNO3+ + 2H2O + log_k 7.942 + delta_h 0 kJ + -gamma 0 0 + # Id: 7904921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Pb+2 + NO3- = PbNO3+ + log_k 1.17 + delta_h 2 kJ + -gamma 0 0 + # Id: 6004920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2NO3- = Pb(NO3)2 + log_k 1.4 + delta_h -6.6 kJ + -gamma 0 0 + # Id: 6004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Tl+ + NO3- = TlNO3 + log_k 0.33 + delta_h -2 kJ + -gamma 0 0 + # Id: 8704920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O + log_k 7.0073 + delta_h 0 kJ + -gamma 0 0 + # Id: 8714920 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + NO3- = CdNO3+ + log_k 0.5 + delta_h -21 kJ + -gamma 0 0 + # Id: 1604920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2NO3- = Cd(NO3)2 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1604921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + NO3- = HgNO3+ + 2H2O + log_k 5.7613 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Hg(OH)2 + 2H+ + 2NO3- = Hg(NO3)2 + 2H2O + log_k 5.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614921 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Cu+2 + NO3- = CuNO3+ + log_k 0.5 + delta_h -4.1 kJ + -gamma 0 0 + # Id: 2314921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2NO3- = Cu(NO3)2 + log_k -0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + NO3- = ZnNO3+ + log_k 0.4 + delta_h -4.6 kJ + -gamma 0 0 + # Id: 9504921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2NO3- = Zn(NO3)2 + log_k -0.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 9504922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + NO3- = AgNO3 + log_k -0.1 + delta_h 22.6 kJ + -gamma 0 0 + # Id: 204920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + NO3- = NiNO3+ + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 5404921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + NO3- = CoNO3+ + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 2NO3- = Co(NO3)2 + log_k 0.5085 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Fe+3 + NO3- = FeNO3+2 + log_k 1 + delta_h -37 kJ + -gamma 0 0 + # Id: 2814921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mn+2 + NO3- = MnNO3+ + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 4704921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + 2NO3- = Mn(NO3)2 + log_k 0.6 + delta_h -1.6569 kJ + -gamma 0 0 + # Id: 4704920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O + log_k 8.2094 + delta_h -65.4378 kJ + -gamma 0 0 + # Id: 2114920 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + NO3- = UO2NO3+ + log_k 0.3 + delta_h -12 kJ + -gamma 0 0 + # Id: 8934921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +VO2+ + NO3- = VO2NO3 + log_k -0.296 + delta_h 0 kJ + -gamma 0 0 + # Id: 9034920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Ca+2 + NO3- = CaNO3+ + log_k 0.5 + delta_h -5.4 kJ + -gamma 0 0 + # Id: 1504921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + NO3- = SrNO3+ + log_k 0.6 + delta_h -10 kJ + -gamma 0 0 + # Id: 8004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + NO3- = BaNO3+ + log_k 0.7 + delta_h -13 kJ + -gamma 0 0 + # Id: 1004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H+ + Cyanide- = HCyanide + log_k 9.21 + delta_h -43.63 kJ + -gamma 0 0 + # Id: 3301431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + Cyanide- = CdCyanide+ + log_k 6.01 + delta_h -30 kJ + -gamma 0 0 + # Id: 1601431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Cyanide- = Cd(Cyanide)2 + log_k 11.12 + delta_h -54.3 kJ + -gamma 0 0 + # Id: 1601432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 3Cyanide- = Cd(Cyanide)3- + log_k 15.65 + delta_h -90.3 kJ + -gamma 0 0 + # Id: 1601433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 4Cyanide- = Cd(Cyanide)4-2 + log_k 17.92 + delta_h -112 kJ + -gamma 0 0 + # Id: 1601434 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + Cyanide- = HgCyanide+ + 2H2O + log_k 23.194 + delta_h -136.72 kJ + -gamma 0 0 + # Id: 3611431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 2Cyanide- = Hg(Cyanide)2 + 2H2O + log_k 38.944 + delta_h 154.28 kJ + -gamma 0 0 + # Id: 3611432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 3Cyanide- = Hg(Cyanide)3- + 2H2O + log_k 42.504 + delta_h -262.72 kJ + -gamma 0 0 + # Id: 3611433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 4Cyanide- = Hg(Cyanide)4-2 + 2H2O + log_k 45.164 + delta_h -288.72 kJ + -gamma 0 0 + # Id: 3611434 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+ + 2Cyanide- = Cu(Cyanide)2- + log_k 21.9145 + delta_h -121 kJ + -gamma 0 0 + # Id: 2301432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Cu+ + 3Cyanide- = Cu(Cyanide)3-2 + log_k 27.2145 + delta_h -167.4 kJ + -gamma 0 0 + # Id: 2301433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+ + 4Cyanide- = Cu(Cyanide)4-3 + log_k 28.7145 + delta_h -214.2 kJ + -gamma 0 0 + # Id: 2301431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Cyanide- = Ag(Cyanide)2- + log_k 20.48 + delta_h -137 kJ + -gamma 0 0 + # Id: 201432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 3Cyanide- = Ag(Cyanide)3-2 + log_k 21.7 + delta_h -140 kJ + -gamma 0 0 + # Id: 201433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+ + log_k -0.777 + delta_h 0 kJ + -gamma 0 0 + # Id: 201431 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + 4Cyanide- = Ni(Cyanide)4-2 + log_k 30.2 + delta_h -180 kJ + -gamma 0 0 + # Id: 5401431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + 4Cyanide- + H+ = NiH(Cyanide)4- + log_k 36.0289 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401432 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Ni+2 + 4Cyanide- + 2H+ = NiH2Cyanide4 + log_k 40.7434 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401433 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Ni+2 + 4Cyanide- + 3H+ = NiH3(Cyanide)4+ + log_k 43.3434 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401434 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Co+2 + 3Cyanide- = Co(Cyanide)3- + log_k 14.312 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001431 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Co+2 + 5Cyanide- = Co(Cyanide)5-3 + log_k 23 + delta_h -257 kJ + -gamma 0 0 + # Id: 2001432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +Fe+2 + 6Cyanide- = Fe(Cyanide)6-4 + log_k 35.4 + delta_h -358 kJ + -gamma 0 0 + # Id: 2801431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H+ + Fe+2 + 6Cyanide- = HFe(Cyanide)6-3 + log_k 39.71 + delta_h -356 kJ + -gamma 0 0 + # Id: 2801432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2H+ + Fe+2 + 6Cyanide- = H2Fe(Cyanide)6-2 + log_k 42.11 + delta_h -352 kJ + -gamma 0 0 + # Id: 2801433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Fe+3 + 6Cyanide- = Fe(Cyanide)6-3 + log_k 43.6 + delta_h -293 kJ + -gamma 0 0 + # Id: 2811431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2Fe+3 + 6Cyanide- = Fe2(Cyanide)6 + log_k 47.6355 + delta_h -218 kJ + -gamma 0 0 + # Id: 2811432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Sn(OH)2 + Fe+3 + 6Cyanide- + 2H+ = SnFe(Cyanide)6- + 2H2O + log_k 53.54 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901431 + # log K source: Ba1987 + # Delta H source: + #T and ionic strength: 0.00 25.0 +NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3 + log_k 37.7 + delta_h -354 kJ + -gamma 0 0 + # Id: 4901431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Tl+ + Fe+2 + 6Cyanide- = TlFe(Cyanide)6-3 + log_k 38.4 + delta_h -365.5 kJ + -gamma 0 0 + # Id: 8701432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mg+2 + Fe+3 + 6Cyanide- = MgFe(Cyanide)6- + log_k 46.39 + delta_h -290 kJ + -gamma 0 0 + # Id: 4601431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mg+2 + Fe+2 + 6Cyanide- = MgFe(Cyanide)6-2 + log_k 39.21 + delta_h -346 kJ + -gamma 0 0 + # Id: 4601432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ca+2 + Fe+3 + 6Cyanide- = CaFe(Cyanide)6- + log_k 46.43 + delta_h -291 kJ + -gamma 0 0 + # Id: 1501431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ca+2 + Fe+2 + 6Cyanide- = CaFe(Cyanide)6-2 + log_k 39.1 + delta_h -347 kJ + -gamma 0 0 + # Id: 1501432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2Ca+2 + Fe+2 + 6Cyanide- = Ca2Fe(Cyanide)6 + log_k 40.6 + delta_h -350.201 kJ + -gamma 0 0 + # Id: 1501433 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6- + log_k 46.45 + delta_h -292 kJ + -gamma 0 0 + # Id: 8001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + Fe+2 + 6Cyanide- = SrFe(Cyanide)6-2 + log_k 39.1 + delta_h -350 kJ + -gamma 0 0 + # Id: 8001432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + Fe+2 + 6Cyanide- = BaFe(Cyanide)6-2 + log_k 39.19 + delta_h -342 kJ + -gamma 0 0 + # Id: 1001430 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6- + log_k 46.48 + delta_h -292 kJ + -gamma 0 0 + # Id: 1001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3 + log_k 37.6 + delta_h -354 kJ + -gamma 0 0 + # Id: 5001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3 + log_k 37.75 + delta_h -353.9 kJ + -gamma 0 0 + # Id: 4101433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +K+ + Fe+3 + 6Cyanide- = KFe(Cyanide)6-2 + log_k 45.04 + delta_h -291 kJ + -gamma 0 0 + # Id: 4101430 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H+ + PO4-3 = HPO4-2 + log_k 12.375 + delta_h -15 kJ + -gamma 5 0 + # Id: 3305800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2H+ + PO4-3 = H2PO4- + log_k 19.573 + delta_h -18 kJ + -gamma 5.4 0 + # Id: 3305801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +3H+ + PO4-3 = H3PO4 + log_k 21.721 + delta_h -10.1 kJ + -gamma 0 0 + # Id: 3305802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Co+2 + H+ + PO4-3 = CoHPO4 + log_k 15.4128 + delta_h 0 kJ + -gamma 0 0 + # Id: 2005800 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Fe+2 + 2H+ + PO4-3 = FeH2PO4+ + log_k 22.273 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2805800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+2 + H+ + PO4-3 = FeHPO4 + log_k 15.975 + delta_h 0 kJ + -gamma 0 0 + # Id: 2805801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2H+ + PO4-3 = FeH2PO4+2 + log_k 23.8515 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2815801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Fe+3 + H+ + PO4-3 = FeHPO4+ + log_k 22.292 + delta_h -30.5432 kJ + -gamma 5.4 0 + # Id: 2815800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O + log_k 31.9068 + delta_h 0 kJ + -gamma 0 0 + # Id: 2115800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + PO4-3 + H+ = UHPO4+2 + log_k 24.443 + delta_h 31.38 kJ + -gamma 0 0 + # Id: 8915800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 2PO4-3 + 2H+ = U(HPO4)2 + log_k 46.833 + delta_h 7.1128 kJ + -gamma 0 0 + # Id: 8915801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2 + log_k 67.564 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 8915802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4 + log_k 88.483 + delta_h -110.876 kJ + -gamma 0 0 + # Id: 8915803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + H+ + PO4-3 = UO2HPO4 + log_k 19.655 + delta_h -8.7864 kJ + -gamma 0 0 + # Id: 8935800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 + log_k 42.988 + delta_h -47.6934 kJ + -gamma 0 0 + # Id: 8935801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 2H+ + PO4-3 = UO2H2PO4+ + log_k 22.833 + delta_h -15.4808 kJ + -gamma 0 0 + # Id: 8935802 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 + log_k 44.7 + delta_h -69.036 kJ + -gamma 0 0 + # Id: 8935803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- + log_k 66.245 + delta_h -119.662 kJ + -gamma 0 0 + # Id: 8935804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + PO4-3 = UO2PO4- + log_k 13.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 8935805 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mg+2 + PO4-3 = MgPO4- + log_k 4.654 + delta_h 12.9704 kJ + -gamma 5.4 0 + # Id: 4605800 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.20 25.0 +Mg+2 + 2H+ + PO4-3 = MgH2PO4+ + log_k 21.2561 + delta_h -4.6861 kJ + -gamma 5.4 0 + # Id: 4605801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 37.0 +Mg+2 + H+ + PO4-3 = MgHPO4 + log_k 15.175 + delta_h -3 kJ + -gamma 0 0 + # Id: 4605802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + H+ + PO4-3 = CaHPO4 + log_k 15.035 + delta_h -3 kJ + -gamma 0 0 + # Id: 1505800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + PO4-3 = CaPO4- + log_k 6.46 + delta_h 12.9704 kJ + -gamma 5.4 0 + # Id: 1505801 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ca+2 + 2H+ + PO4-3 = CaH2PO4+ + log_k 20.923 + delta_h -6 kJ + -gamma 5.4 0 + # Id: 1505802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + H+ + PO4-3 = SrHPO4 + log_k 14.8728 + delta_h 0 kJ + -gamma 0 0 + # Id: 8005800 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Sr+2 + 2H+ + PO4-3 = SrH2PO4+ + log_k 20.4019 + delta_h 0 kJ + -gamma 0 0 + # Id: 8005801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Na+ + H+ + PO4-3 = NaHPO4- + log_k 13.445 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 5005800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +K+ + H+ + PO4-3 = KHPO4- + log_k 13.255 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 4105800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +H3AsO3 = AsO3-3 + 3H+ + log_k -34.744 + delta_h 84.726 kJ + -gamma 0 0 + # Id: 3300602 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO3 = HAsO3-2 + 2H+ + log_k -21.33 + delta_h 59.4086 kJ + -gamma 0 0 + # Id: 3300601 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO3 = H2AsO3- + H+ + log_k -9.29 + delta_h 27.41 kJ + -gamma 0 0 + # Id: 3300600 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +H3AsO3 + H+ = H4AsO3+ + log_k -0.305 + delta_h 0 kJ + -gamma 0 0 + # Id: 3300603 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO4 = AsO4-3 + 3H+ + log_k -20.7 + delta_h 12.9 kJ + -gamma 0 0 + # Id: 3300613 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H3AsO4 = HAsO4-2 + 2H+ + log_k -9.2 + delta_h -4.1 kJ + -gamma 0 0 + # Id: 3300612 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H3AsO4 = H2AsO4- + H+ + log_k -2.24 + delta_h -7.1 kJ + -gamma 0 0 + # Id: 3300611 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sb(OH)3 + H2O = Sb(OH)4- + H+ + log_k -12.0429 + delta_h 69.8519 kJ + -gamma 0 0 + # Id: 7400020 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 + H+ = Sb(OH)2+ + H2O + log_k 1.3853 + delta_h 0 kJ + -gamma 0 0 + # Id: 7403302 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 = HSbO2 + H2O + log_k -0.0105 + delta_h -0.13 kJ + -gamma 0 0 + # Id: 7400021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Sb(OH)3 = SbO2- + H2O + H+ + log_k -11.8011 + delta_h 70.1866 kJ + -gamma 0 0 + # Id: 7403301 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 + H+ = SbO+ + 2H2O + log_k 0.9228 + delta_h 8.2425 kJ + -gamma 0 0 + # Id: 7403300 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)6- = SbO3- + 3H2O + log_k 2.9319 + delta_h 0 kJ + -gamma 0 0 + # Id: 7410021 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)6- + 2H+ = SbO2+ + 4H2O + log_k 2.3895 + delta_h 0 kJ + -gamma 0 0 + # Id: 7413300 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +H+ + CO3-2 = HCO3- + log_k 10.329 + delta_h -14.6 kJ + -gamma 5.4 0 + # Id: 3301400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2H+ + CO3-2 = H2CO3 + log_k 16.681 + delta_h -23.76 kJ + -gamma 0 0 + # Id: 3301401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2CO3-2 = Pb(CO3)2-2 + log_k 9.938 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001400 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Pb+2 + CO3-2 = PbCO3 + log_k 6.478 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001401 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Pb+2 + CO3-2 + H+ = PbHCO3+ + log_k 13.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001402 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + CO3-2 = ZnCO3 + log_k 4.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + H+ + CO3-2 = ZnHCO3+ + log_k 11.829 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + CO3-2 = HgCO3 + 2H2O + log_k 18.272 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 2CO3-2 = Hg(CO3)2-2 + 2H2O + log_k 21.772 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611402 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 3H+ + CO3-2 = HgHCO3+ + 2H2O + log_k 22.542 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611403 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Cd+2 + CO3-2 = CdCO3 + log_k 4.3578 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Cd+2 + H+ + CO3-2 = CdHCO3+ + log_k 10.6863 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Cd+2 + 2CO3-2 = Cd(CO3)2-2 + log_k 7.2278 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601403 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Cu+2 + CO3-2 = CuCO3 + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + H+ + CO3-2 = CuHCO3+ + log_k 12.129 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311402 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2CO3-2 = Cu(CO3)2-2 + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + CO3-2 = NiCO3 + log_k 4.5718 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401401 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 +Ni+2 + H+ + CO3-2 = NiHCO3+ + log_k 12.4199 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401400 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 +Co+2 + CO3-2 = CoCO3 + log_k 4.228 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Co+2 + H+ + CO3-2 = CoHCO3+ + log_k 12.2199 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 +Fe+2 + H+ + CO3-2 = FeHCO3+ + log_k 11.429 + delta_h 0 kJ + -gamma 6 0 + # Id: 2801400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + H+ + CO3-2 = MnHCO3+ + log_k 11.629 + delta_h -10.6 kJ + -gamma 5 0 + # Id: 4701400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +UO2+2 + CO3-2 = UO2CO3 + log_k 9.6 + delta_h 4 kJ + -gamma 0 0 + # Id: 8931400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2CO3-2 = UO2(CO3)2-2 + log_k 16.9 + delta_h 16 kJ + -gamma 0 0 + # Id: 8931401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 3CO3-2 = UO2(CO3)3-4 + log_k 21.6 + delta_h -40 kJ + -gamma 0 0 + # Id: 8931402 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + CO3-2 = BeCO3 + log_k 6.2546 + delta_h 0 kJ + -gamma 0 0 + # Id: 1101401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Mg+2 + CO3-2 = MgCO3 + log_k 2.92 + delta_h 12 kJ + -gamma 0 0 + # Id: 4601400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Mg+2 + H+ + CO3-2 = MgHCO3+ + log_k 11.339 + delta_h -10.6 kJ + -gamma 4 0 + # Id: 4601401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + H+ + CO3-2 = CaHCO3+ + log_k 11.599 + delta_h 5.4 kJ + -gamma 6 0 + # Id: 1501400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +CO3-2 + Ca+2 = CaCO3 + log_k 3.2 + delta_h 16 kJ + -gamma 0 0 + # Id: 1501401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + CO3-2 = SrCO3 + log_k 2.81 + delta_h 20 kJ + -gamma 0 0 + # Id: 8001401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + H+ + CO3-2 = SrHCO3+ + log_k 11.539 + delta_h 10.4 kJ + -gamma 6 0 + # Id: 8001400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + CO3-2 = BaCO3 + log_k 2.71 + delta_h 16 kJ + -gamma 0 0 + # Id: 1001401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + H+ + CO3-2 = BaHCO3+ + log_k 11.309 + delta_h 10.4 kJ + -gamma 6 0 + # Id: 1001400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Na+ + CO3-2 = NaCO3- + log_k 1.27 + delta_h -20.35 kJ + -gamma 5.4 0 + # Id: 5001400 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +Na+ + H+ + CO3-2 = NaHCO3 + log_k 10.079 + delta_h -28.3301 kJ + -gamma 0 0 + # Id: 5001401 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +H4SiO4 = H2SiO4-2 + 2H+ + log_k -23.04 + delta_h 61 kJ + -gamma 5.4 0 + # Id: 3307701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H4SiO4 = H3SiO4- + H+ + log_k -9.84 + delta_h 20 kJ + -gamma 4 0 + # Id: 3307700 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +UO2+2 + H4SiO4 = UO2H3SiO4+ + H+ + log_k -1.9111 + delta_h 0 kJ + -gamma 0 0 + # Id: 8937700 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +H3BO3 = H2BO3- + H+ + log_k -9.236 + delta_h 13 kJ + -gamma 2.5 0 + # Id: 3300900 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2H3BO3 = H5(BO3)2- + H+ + log_k -9.306 + delta_h 8.4 kJ + -gamma 2.5 0 + # Id: 3300901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +3H3BO3 = H8(BO3)3- + H+ + log_k -7.306 + delta_h 29.4 kJ + -gamma 2.5 0 + # Id: 3300902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + H3BO3 = AgH2BO3 + H+ + log_k -8.036 + delta_h 0 kJ + -gamma 2.5 0 + # Id: 200901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mg+2 + H3BO3 = MgH2BO3+ + H+ + log_k -7.696 + delta_h 13 kJ + -gamma 2.5 0 + # Id: 4600901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ca+2 + H3BO3 = CaH2BO3+ + H+ + log_k -7.476 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 1500901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + H3BO3 = SrH2BO3+ + H+ + log_k -7.686 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 8000901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + H3BO3 = BaH2BO3+ + H+ + log_k -7.746 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 1000901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Na+ + H3BO3 = NaH2BO3 + H+ + log_k -9.036 + delta_h 0 kJ + -gamma 2.5 0 + # Id: 5000901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +CrO4-2 + H+ = HCrO4- + log_k 6.51 + delta_h 2 kJ + -gamma 0 0 + # Id: 2123300 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +CrO4-2 + 2H+ = H2CrO4 + log_k 6.4188 + delta_h 39 kJ + -gamma 0 0 + # Id: 2123301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 +2CrO4-2 + 2H+ = Cr2O7-2 + H2O + log_k 14.56 + delta_h -15 kJ + -gamma 0 0 + # Id: 2123302 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O + log_k 7.3086 + delta_h 0 kJ + -gamma 0 0 + # Id: 2121800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O + log_k 8.9937 + delta_h 0 kJ + -gamma 0 0 + # Id: 2127320 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O + log_k 29.3634 + delta_h 0 kJ + -gamma 0 0 + # Id: 2125800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O + log_k 26.6806 + delta_h 0 kJ + -gamma 0 0 + # Id: 2125801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + Na+ = NaCrO4- + log_k 0.6963 + delta_h 0 kJ + -gamma 0 0 + # Id: 5002120 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +K+ + CrO4-2 = KCrO4- + log_k 0.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 4102120 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 +MoO4-2 + H+ = HMoO4- + log_k 4.2988 + delta_h 20 kJ + -gamma 0 0 + # Id: 3304801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 +MoO4-2 + 2H+ = H2MoO4 + log_k 8.1636 + delta_h -26 kJ + -gamma 0 0 + # Id: 3304802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 +7MoO4-2 + 8H+ = Mo7O24-6 + 4H2O + log_k 52.99 + delta_h -228 kJ + -gamma 0 0 + # Id: 3304803 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +7MoO4-2 + 9H+ = HMo7O24-5 + 4H2O + log_k 59.3768 + delta_h -218 kJ + -gamma 0 0 + # Id: 3304804 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +7MoO4-2 + 10H+ = H2Mo7O24-4 + 4H2O + log_k 64.159 + delta_h -215 kJ + -gamma 0 0 + # Id: 3304805 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +7MoO4-2 + 11H+ = H3Mo7O24-3 + 4H2O + log_k 67.405 + delta_h -217 kJ + -gamma 0 0 + # Id: 3304806 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +6MoO4-2 + Al+3 + 6H+ = AlMo6O21-3 + 3H2O + log_k 54.9925 + delta_h 0 kJ + -gamma 0 0 + # Id: 304801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +MoO4-2 + 2Ag+ = Ag2MoO4 + log_k -0.4219 + delta_h -1.18 kJ + -gamma 0 0 + # Id: 204801 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: +VO2+ + 2H2O = VO4-3 + 4H+ + log_k -30.2 + delta_h -25 kJ + -gamma 0 0 + # Id: 9033303 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +VO2+ + 2H2O = HVO4-2 + 3H+ + log_k -15.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9033302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +VO2+ + 2H2O = H2VO4- + 2H+ + log_k -7.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 9033301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +VO2+ + 2H2O = H3VO4 + H+ + log_k -3.3 + delta_h 44.4759 kJ + -gamma 0 0 + # Id: 9033300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2VO2+ + 3H2O = V2O7-4 + 6H+ + log_k -31.24 + delta_h -28 kJ + -gamma 0 0 + # Id: 9030020 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2VO2+ + 3H2O = HV2O7-3 + 5H+ + log_k -20.67 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030021 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2VO2+ + 3H2O = H3V2O7- + 3H+ + log_k -3.79 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030022 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +3VO2+ + 3H2O = V3O9-3 + 6H+ + log_k -15.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030023 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +4VO2+ + 4H2O = V4O12-4 + 8H+ + log_k -20.56 + delta_h -87 kJ + -gamma 0 0 + # Id: 9030024 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +10VO2+ + 8H2O = V10O28-6 + 16H+ + log_k -24.0943 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030025 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +10VO2+ + 8H2O = HV10O28-5 + 15H+ + log_k -15.9076 + delta_h 90.0397 kJ + -gamma 0 0 + # Id: 9030026 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +10VO2+ + 8H2O = H2V10O28-4 + 14H+ + log_k -10.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030027 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Benzoate- + H+ = H(Benzoate) + log_k 4.202 + delta_h -0.4602 kJ + -gamma 0 0 + # Id: 3309171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Pb+2 = Pb(Benzoate)+ + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Al+3 = Al(Benzoate)+2 + log_k 2.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 309171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+ + log_k -0.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 309172 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Zn+2 = Zn(Benzoate)+ + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Benzoate- + Cd+2 = Cd(Benzoate)+ + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Benzoate- + Cd+2 = Cd(Benzoate)2 + log_k 1.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609172 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Benzoate- + Cu+2 = Cu(Benzoate)+ + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Ag+ = Ag(Benzoate) + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 + # Id: 209171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Ni+2 = Ni(Benzoate)+ + log_k 1.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Benzoate- = Co(Benzoate)+ + log_k 1.0537 + delta_h 12 kJ + -gamma 0 0 + # Id: 2009171 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 30.0 +Benzoate- + Mn+2 = Mn(Benzoate)+ + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Mg+2 = Mg(Benzoate)+ + log_k 1.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Benzoate- + Ca+2 = Ca(Benzoate)+ + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Phenylacetate- + H+ = H(Phenylacetate) + log_k 4.31 + delta_h 2.1757 kJ + -gamma 0 0 + # Id: 3309181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Phenylacetate- + Zn+2 = Zn(Phenylacetate)+ + log_k 1.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Phenylacetate- + Cu+2 = Cu(Phenylacetate)+ + log_k 1.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Phenylacetate- = Co(Phenylacetate)+ + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009181 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Co+2 + 2Phenylacetate- = Co(Phenylacetate)2 + log_k 0.4765 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009182 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Isophthalate-2 + H+ = H(Isophthalate)- + log_k 4.5 + delta_h 1.6736 kJ + -gamma 0 0 + # Id: 3309201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + 2H+ = H2(Isophthalate) + log_k 8 + delta_h 1.6736 kJ + -gamma 0 0 + # Id: 3309202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Pb+2 = Pb(Isophthalate) + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2 + log_k 4.18 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+ + log_k 6.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009203 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Cd+2 = Cd(Isophthalate) + log_k 2.15 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2 + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+ + log_k 5.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609203 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Ca+2 = Ca(Isophthalate) + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509200 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Ba+2 = Ba(Isophthalate) + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Diethylamine = H(Diethylamine)+ + log_k 10.933 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 3309551 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Diethylamine = Zn(Diethylamine)+2 + log_k 2.74 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Diethylamine = Zn(Diethylamine)2+2 + log_k 5.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Diethylamine = Zn(Diethylamine)3+2 + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4Diethylamine = Zn(Diethylamine)4+2 + log_k 9.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Diethylamine = Cd(Diethylamine)+2 + log_k 2.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Diethylamine = Cd(Diethylamine)2+2 + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Diethylamine = Cd(Diethylamine)3+2 + log_k 6.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4Diethylamine = Cd(Diethylamine)4+2 + log_k 7.32 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ag+ + Diethylamine = Ag(Diethylamine)+ + log_k 2.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 209551 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Diethylamine = Ag(Diethylamine)2+ + log_k 6.38 + delta_h -44.7688 kJ + -gamma 0 0 + # Id: 209552 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Diethylamine = Ni(Diethylamine)+2 + log_k 2.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2Diethylamine = Ni(Diethylamine)2+2 + log_k 4.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3Diethylamine = Ni(Diethylamine)3+2 + log_k 6.72 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4Diethylamine = Ni(Diethylamine)4+2 + log_k 7.93 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 5Diethylamine = Ni(Diethylamine)5+2 + log_k 8.87 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409555 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Butylamine = H(Butylamine)+ + log_k 10.64 + delta_h -58.2831 kJ + -gamma 0 0 + # Id: 3309561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Butylamine + 2H+ = Hg(Butylamine)+2 + 2H2O + log_k 14.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Butylamine + 2H+ = Hg(Butylamine)2+2 + 2H2O + log_k 24.24 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619562 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 3Butylamine + 2H+ = Hg(Butylamine)3+2 + 2H2O + log_k 25.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619563 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 4Butylamine + 2H+ = Hg(Butylamine)4+2 + 2H2O + log_k 26.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619564 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Butylamine = Ag(Butylamine)+ + log_k 3.42 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 209561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Butylamine = Ag(Butylamine)2+ + log_k 7.47 + delta_h -52.7184 kJ + -gamma 0 0 + # Id: 209562 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Methylamine = H(Methylamine)+ + log_k 10.64 + delta_h -55.2288 kJ + -gamma 0 0 + # Id: 3309581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Methylamine = Cd(Methylamine)+2 + log_k 2.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Methylamine = Cd(Methylamine)2+2 + log_k 4.81 + delta_h -29.288 kJ + -gamma 0 0 + # Id: 1609582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3Methylamine = Cd(Methylamine)3+2 + log_k 5.94 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 4Methylamine = Cd(Methylamine)4+2 + log_k 6.55 + delta_h -58.576 kJ + -gamma 0 0 + # Id: 1609584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Methylamine + 2H+ = Hg(Methylamine)+2 + 2H2O + log_k 14.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Methylamine + 2H+ = Hg(Methylamine)2+2 + 2H2O + log_k 23.96 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 3Methylamine + 2H+ = Hg(Methylamine)3+2 + 2H2O + log_k 24.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 4Methylamine + 2H+ = Hg(Methylamine)4+2 + 2H2O + log_k 24.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Methylamine = Cu(Methylamine)+2 + log_k 4.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Methylamine = Cu(Methylamine)2+2 + log_k 7.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3Methylamine = Cu(Methylamine)3+2 + log_k 10.21 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4Methylamine = Cu(Methylamine)4+2 + log_k 12.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Methylamine = Ag(Methylamine)+ + log_k 3.07 + delta_h -12.552 kJ + -gamma 0 0 + # Id: 209581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Methylamine = Ag(Methylamine)2+ + log_k 6.89 + delta_h -48.9528 kJ + -gamma 0 0 + # Id: 209582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Methylamine = Ni(Methylamine)+2 + log_k 2.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Dimethylamine = H(Dimethylamine)+ + log_k 10.774 + delta_h -50.208 kJ + -gamma 0 0 + # Id: 3309591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Dimethylamine = Ag(Dimethylamine)2+ + log_k 5.37 + delta_h -40.5848 kJ + -gamma 0 0 + # Id: 209591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Dimethylamine = Ni(Dimethylamine)+2 + log_k 1.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Hexylamine = H(Hexylamine)+ + log_k 10.63 + delta_h -58.576 kJ + -gamma 0 0 + # Id: 3309611 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Hexylamine = Ag(Hexylamine)+ + log_k 3.54 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 209611 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Hexylamine = Ag(Hexylamine)2+ + log_k 7.55 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 209612 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Ethylenediamine = H(Ethylenediamine)+ + log_k 9.928 + delta_h -49.7896 kJ + -gamma 0 0 + # Id: 3309631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Ethylenediamine = H2(Ethylenediamine)+2 + log_k 16.776 + delta_h -95.3952 kJ + -gamma 0 0 + # Id: 3309632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2 + log_k 5.04 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + 2Ethylenediamine = Pb(Ethylenediamine)2+2 + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2 + log_k 5.66 + delta_h -29.288 kJ + -gamma 0 0 + # Id: 9509631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Ethylenediamine = Zn(Ethylenediamine)2+2 + log_k 10.6 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 9509632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Ethylenediamine = Zn(Ethylenediamine)3+2 + log_k 13.9 + delta_h -71.5464 kJ + -gamma 0 0 + # Id: 9509633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2 + log_k 5.41 + delta_h -28.4512 kJ + -gamma 0 0 + # Id: 1609631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Ethylenediamine = Cd(Ethylenediamine)2+2 + log_k 9.9 + delta_h -55.6472 kJ + -gamma 0 0 + # Id: 1609632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3Ethylenediamine = Cd(Ethylenediamine)3+2 + log_k 11.6 + delta_h -82.4248 kJ + -gamma 0 0 + # Id: 1609633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Ethylenediamine + 2H+ = Hg(Ethylenediamine)+2 + 2H2O + log_k 20.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Ethylenediamine + 2H+ = Hg(Ethylenediamine)2+2 + 2H2O + log_k 29.3 + delta_h -173.218 kJ + -gamma 0 0 + # Id: 3619632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Ethylenediamine + 3H+ = HgH(Ethylenediamine)2+3 + 2H2O + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Ethylenediamine = Cu(Ethylenediamine)2+ + log_k 11.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2 + log_k 10.5 + delta_h -52.7184 kJ + -gamma 0 0 + # Id: 2319631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Ethylenediamine = Cu(Ethylenediamine)2+2 + log_k 19.6 + delta_h -105.437 kJ + -gamma 0 0 + # Id: 2319632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Ethylenediamine = Ag(Ethylenediamine)+ + log_k 4.6 + delta_h -48.9528 kJ + -gamma 0 0 + # Id: 209631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Ethylenediamine = Ag(Ethylenediamine)2+ + log_k 7.5 + delta_h -52.3 kJ + -gamma 0 0 + # Id: 209632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2 + log_k 11.99 + delta_h -75.312 kJ + -gamma 0 0 + # Id: 209633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2 + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 209634 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Ag+ + 2Ethylenediamine = Ag2(Ethylenediamine)2+2 + log_k 12.7 + delta_h -97.0688 kJ + -gamma 0 0 + # Id: 209635 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Ethylenediamine + 2H+ = Ag(HEthylenediamine)2+3 + log_k 24 + delta_h -150.206 kJ + -gamma 0 0 + # Id: 209636 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Ethylenediamine + H+ = AgH(Ethylenediamine)2+2 + log_k 8.4 + delta_h -47.6976 kJ + -gamma 0 0 + # Id: 209637 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2 + log_k 7.32 + delta_h -37.656 kJ + -gamma 0 0 + # Id: 5409631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Ethylenediamine = Ni(Ethylenediamine)2+2 + log_k 13.5 + delta_h -76.5672 kJ + -gamma 0 0 + # Id: 5409632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Ethylenediamine = Ni(Ethylenediamine)3+2 + log_k 17.6 + delta_h -117.152 kJ + -gamma 0 0 + # Id: 5409633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Ethylenediamine = Co(Ethylenediamine)+2 + log_k 5.5 + delta_h -28 kJ + -gamma 0 0 + # Id: 2009631 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 2Ethylenediamine = Co(Ethylenediamine)2+2 + log_k 10.1 + delta_h -58.5 kJ + -gamma 0 0 + # Id: 2009632 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 3Ethylenediamine = Co(Ethylenediamine)3+2 + log_k 13.2 + delta_h -92.8 kJ + -gamma 0 0 + # Id: 2009633 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+3 + 2Ethylenediamine = Co(Ethylenediamine)2+3 + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019631 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Co+3 + 3Ethylenediamine = Co(Ethylenediamine)3+3 + log_k 48.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019632 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.50 30.0 +Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2 + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Ethylenediamine = Fe(Ethylenediamine)2+2 + log_k 7.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 3Ethylenediamine = Fe(Ethylenediamine)3+2 + log_k 10.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2 + log_k 2.74 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 4709631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Ethylenediamine = Mn(Ethylenediamine)2+2 + log_k 4.8 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 4709632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + 2Ethylenediamine + 2H+ = Cr(Ethylenediamine)2+3 + 2H2O + log_k 22.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + 3Ethylenediamine + 2H+ = Cr(Ethylenediamine)3+3 + 2H2O + log_k 29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2 + log_k 0.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2 + log_k 0.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Propylamine = H(Propylamine)+ + log_k 10.566 + delta_h -57.53 kJ + -gamma 0 0 + # Id: 3309641 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Propylamine = Zn(Propylamine)+2 + log_k 2.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Propylamine = Zn(Propylamine)2+2 + log_k 4.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Propylamine = Zn(Propylamine)3+2 + log_k 7.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4Propylamine = Zn(Propylamine)4+2 + log_k 9.49 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509644 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Propylamine = Cd(Propylamine)+2 + log_k 2.62 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Propylamine = Cd(Propylamine)2+2 + log_k 4.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Propylamine = Cd(Propylamine)3+2 + log_k 6.03 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ag+ + Propylamine = Ag(Propylamine)+ + log_k 3.45 + delta_h -12.552 kJ + -gamma 0 0 + # Id: 209641 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Propylamine = Ag(Propylamine)2+ + log_k 7.44 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 209642 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Propylamine = Ni(Propylamine)+2 + log_k 2.81 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2Propylamine = Ni(Propylamine)2+2 + log_k 5.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3Propylamine = Ni(Propylamine)3+2 + log_k 6.79 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4Propylamine = Ni(Propylamine)4+2 + log_k 8.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409644 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Isopropylamine = H(Isopropylamine)+ + log_k 10.67 + delta_h -58.3668 kJ + -gamma 0 0 + # Id: 3309651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Isopropylamine = Zn(Isopropylamine)+2 + log_k 2.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Isopropylamine = Zn(Isopropylamine)2+2 + log_k 4.67 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Isopropylamine = Zn(Isopropylamine)3+2 + log_k 7.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4Isopropylamine = Zn(Isopropylamine)4+2 + log_k 9.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Isopropylamine = Cd(Isopropylamine)+2 + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Isopropylamine = Cd(Isopropylamine)2+2 + log_k 4.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Isopropylamine = Cd(Isopropylamine)3+2 + log_k 6.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4Isopropylamine = Cd(Isopropylamine)4+2 + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + Isopropylamine + 2H+ = Hg(Isopropylamine)+2 + 2H2O + log_k 14.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Isopropylamine + 2H+ = Hg(Isopropylamine)2+2 + 2H2O + log_k 24.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619652 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Isopropylamine = Ag(Isopropylamine)+ + log_k 3.67 + delta_h -23.8488 kJ + -gamma 0 0 + # Id: 209651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Isopropylamine = Ag(Isopropylamine)2+ + log_k 7.77 + delta_h -59.8312 kJ + -gamma 0 0 + # Id: 209652 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Isopropylamine = Ni(Isopropylamine)+2 + log_k 2.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2Isopropylamine = Ni(Isopropylamine)2+2 + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3Isopropylamine = Ni(Isopropylamine)3+2 + log_k 6.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4Isopropylamine = Ni(Isopropylamine)4+2 + log_k 7.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 5Isopropylamine = Ni(Isopropylamine)5+2 + log_k 8.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409655 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Trimethylamine = H(Trimethylamine)+ + log_k 9.8 + delta_h -36.8192 kJ + -gamma 0 0 + # Id: 3309661 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Trimethylamine = Ag(Trimethylamine)+ + log_k 1.701 + delta_h 0 kJ + -gamma 0 0 + # Id: 209661 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Citrate-3 = H(Citrate)-2 + log_k 6.396 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 3309671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Citrate-3 = H2(Citrate)- + log_k 11.157 + delta_h 1.297 kJ + -gamma 0 0 + # Id: 3309672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Citrate-3 = H3(Citrate) + log_k 14.285 + delta_h -2.7614 kJ + -gamma 0 0 + # Id: 3309673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Citrate-3 = Pb(Citrate)- + log_k 7.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2Citrate-3 = Pb(Citrate)2-4 + log_k 6.53 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Citrate-3 = Al(Citrate) + log_k 9.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 309671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2Citrate-3 = Al(Citrate)2-3 + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 309672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Citrate-3 + H+ = AlH(Citrate)+ + log_k 12.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 309673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Citrate-3 = Tl(Citrate)-2 + log_k 1.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Citrate-3 = Zn(Citrate)- + log_k 6.21 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 9509671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Citrate-3 = Zn(Citrate)2-4 + log_k 7.4 + delta_h 25.104 kJ + -gamma 0 0 + # Id: 9509672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Citrate-3 + H+ = ZnH(Citrate) + log_k 10.2 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 9509673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Citrate-3 + 2H+ = ZnH2(Citrate)+ + log_k 12.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509674 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Citrate-3 = Cd(Citrate)- + log_k 4.98 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 1609671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Citrate-3 + H+ = CdH(Citrate) + log_k 9.44 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1609672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Citrate-3 + 2H+ = CdH2(Citrate)+ + log_k 12.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Citrate-3 = Cd(Citrate)2-4 + log_k 5.9 + delta_h 20.92 kJ + -gamma 0 0 + # Id: 1609674 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Citrate-3 + 2H+ = Hg(Citrate)- + 2H2O + log_k 18.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Citrate-3 = Cu(Citrate)- + log_k 7.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+2 + 2Citrate-3 = Cu(Citrate)2-4 + log_k 8.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319672 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+2 + Citrate-3 + H+ = CuH(Citrate) + log_k 10.87 + delta_h 11.7152 kJ + -gamma 0 0 + # Id: 2319673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Citrate-3 + 2H+ = CuH2(Citrate)+ + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319674 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2Cu+2 + 2Citrate-3 = Cu2(Citrate)2-2 + log_k 16.9 + delta_h 41.84 kJ + -gamma 0 0 + # Id: 2319675 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Citrate-3 = Ni(Citrate)- + log_k 6.59 + delta_h 16.736 kJ + -gamma 0 0 + # Id: 5409671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Citrate-3 + H+ = NiH(Citrate) + log_k 10.5 + delta_h 15.8992 kJ + -gamma 0 0 + # Id: 5409672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Citrate-3 + 2H+ = NiH2(Citrate)+ + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Citrate-3 = Ni(Citrate)2-4 + log_k 8.77 + delta_h 12.552 kJ + -gamma 0 0 + # Id: 5409674 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Citrate-3 + H+ = NiH(Citrate)2-3 + log_k 14.9 + delta_h 32.6352 kJ + -gamma 0 0 + # Id: 5409675 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Citrate-3 = Co(Citrate)- + log_k 6.1867 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+2 + H+ + Citrate-3 = CoHCitrate + log_k 10.4438 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+2 + 2H+ + Citrate-3 = CoH2Citrate+ + log_k 12.7859 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009673 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+2 + Citrate-3 = Fe(Citrate)- + log_k 6.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Citrate-3 + H+ = FeH(Citrate) + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Citrate-3 = Fe(Citrate) + log_k 13.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Citrate-3 + H+ = FeH(Citrate)+ + log_k 14.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Citrate-3 = Mn(Citrate)- + log_k 4.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mn+2 + Citrate-3 + H+ = MnH(Citrate) + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Citrate-3 = Be(Citrate)- + log_k 5.534 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Be+2 + H+ + Citrate-3 = BeH(Citrate) + log_k 9.442 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Ca+2 + Citrate-3 = Ca(Citrate)- + log_k 4.87 + delta_h -8.368 kJ + -gamma 0 0 + # Id: 1509671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Citrate-3 + H+ = CaH(Citrate) + log_k 9.26 + delta_h -0.8368 kJ + -gamma 0 0 + # Id: 1509672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Citrate-3 + 2H+ = CaH2(Citrate)+ + log_k 12.257 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mg+2 + Citrate-3 = Mg(Citrate)- + log_k 4.89 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 4609671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Citrate-3 + H+ = MgH(Citrate) + log_k 8.91 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 4609672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Citrate-3 + 2H+ = MgH2(Citrate)+ + log_k 12.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Sr+2 + Citrate-3 = Sr(Citrate)- + log_k 4.3367 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Sr+2 + H+ + Citrate-3 = SrH(Citrate) + log_k 8.9738 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Sr+2 + 2H+ + Citrate-3 = SrH2(Citrate)+ + log_k 12.4859 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009673 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Citrate-3 = Ba(Citrate)- + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Citrate-3 + H+ = BaH(Citrate) + log_k 8.74 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Citrate-3 + 2H+ = BaH2(Citrate)+ + log_k 12.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Citrate-3 = Na(Citrate)-2 + log_k 1.03 + delta_h -2.8033 kJ + -gamma 0 0 + # Id: 5009671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2Na+ + Citrate-3 = Na2(Citrate)- + log_k 1.5 + delta_h -5.1045 kJ + -gamma 0 0 + # Id: 5009672 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Na+ + Citrate-3 + H+ = NaH(Citrate)- + log_k 6.45 + delta_h -3.5982 kJ + -gamma 0 0 + # Id: 5009673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +K+ + Citrate-3 = K(Citrate)-2 + log_k 1.1 + delta_h 5.4392 kJ + -gamma 0 0 + # Id: 4109671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Nta-3 = H(Nta)-2 + log_k 10.278 + delta_h -18.828 kJ + -gamma 0 0 + # Id: 3309681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Nta-3 = H2(Nta)- + log_k 13.22 + delta_h -17.9912 kJ + -gamma 0 0 + # Id: 3309682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Nta-3 = H3(Nta) + log_k 15.22 + delta_h -16.3176 kJ + -gamma 0 0 + # Id: 3309683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +4H+ + Nta-3 = H4(Nta)+ + log_k 16.22 + delta_h -16.3176 kJ + -gamma 0 0 + # Id: 3309684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Nta-3 = Pb(Nta)- + log_k 12.7 + delta_h -15.8992 kJ + -gamma 0 0 + # Id: 6009681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Nta-3 + H+ = PbH(Nta) + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Nta-3 = Al(Nta) + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 309681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Nta-3 + H+ = AlH(Nta)+ + log_k 15.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 309682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+ + log_k 8 + delta_h 0 kJ + -gamma 0 0 + # Id: 309683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Nta-3 = Tl(Nta)-2 + log_k 5.39 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Nta-3 = Zn(Nta)- + log_k 11.95 + delta_h -3.7656 kJ + -gamma 0 0 + # Id: 9509681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Nta-3 = Zn(Nta)2-4 + log_k 14.88 + delta_h -15.0624 kJ + -gamma 0 0 + # Id: 9509682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+ + log_k 1.46 + delta_h 46.4424 kJ + -gamma 0 0 + # Id: 9509683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Nta-3 = Cd(Nta)- + log_k 11.07 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 1609681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Nta-3 = Cd(Nta)2-4 + log_k 15.03 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 1609682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+ + log_k -0.61 + delta_h 29.288 kJ + -gamma 0 0 + # Id: 1609683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Nta-3 + 2H+ = Hg(Nta)- + 2H2O + log_k 21.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Nta-3 = Cu(Nta)- + log_k 14.4 + delta_h -7.9496 kJ + -gamma 0 0 + # Id: 2319681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Nta-3 = Cu(Nta)2-4 + log_k 18.1 + delta_h -37.2376 kJ + -gamma 0 0 + # Id: 2319682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Nta-3 + H+ = CuH(Nta) + log_k 16.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+ + log_k 4.8 + delta_h 25.5224 kJ + -gamma 0 0 + # Id: 2319684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Nta-3 = Ag(Nta)-2 + log_k 6 + delta_h -26.3592 kJ + -gamma 0 0 + # Id: 209681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Nta-3 = Ni(Nta)- + log_k 12.79 + delta_h -10.0416 kJ + -gamma 0 0 + # Id: 5409681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Nta-3 = Ni(Nta)2-4 + log_k 16.96 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 5409682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+ + log_k 1.5 + delta_h 15.0624 kJ + -gamma 0 0 + # Id: 5409683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Nta-3 = Co(Nta)- + log_k 11.6667 + delta_h -0.4 kJ + -gamma 0 0 + # Id: 2009681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 2Nta-3 = Co(Nta)2-4 + log_k 14.9734 + delta_h -20 kJ + -gamma 0 0 + # Id: 2009682 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+ + log_k 0.4378 + delta_h 45.6 kJ + -gamma 0 0 + # Id: 2009683 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Fe+2 + Nta-3 = Fe(Nta)- + log_k 10.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Nta-3 = Fe(Nta)2-4 + log_k 12.62 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Nta-3 + H+ = FeH(Nta) + log_k 12.29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+ + log_k -1.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Nta-3 = Fe(Nta) + log_k 17.8 + delta_h 13.3888 kJ + -gamma 0 0 + # Id: 2819681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + 2Nta-3 = Fe(Nta)2-3 + log_k 25.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+ + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Nta-3 = Mn(Nta)- + log_k 8.573 + delta_h 5.8576 kJ + -gamma 0 0 + # Id: 4709681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Nta-3 = Mn(Nta)2-4 + log_k 11.58 + delta_h -17.1544 kJ + -gamma 0 0 + # Id: 4709682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Nta-3 + 2H+ = Cr(Nta) + 2H2O + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119681 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Nta-3 + 2H+ = Cr(Nta)2-3 + 2H2O + log_k 29.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119682 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +MoO4-2 + 2H+ + Nta-3 = MoO3(Nta)-3 + H2O + log_k 19.5434 + delta_h -69 kJ + -gamma 0 0 + # Id: 4809681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +MoO4-2 + 3H+ + Nta-3 = MoO3H(Nta)-2 + H2O + log_k 23.3954 + delta_h -71 kJ + -gamma 0 0 + # Id: 4809682 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +MoO4-2 + 4H+ + Nta-3 = MoO3H2(Nta)- + H2O + log_k 25.3534 + delta_h -71 kJ + -gamma 0 0 + # Id: 4809683 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +Be+2 + Nta-3 = Be(Nta)- + log_k 9.0767 + delta_h 25 kJ + -gamma 0 0 + # Id: 1109681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Mg+2 + Nta-3 = Mg(Nta)- + log_k 6.5 + delta_h 17.9912 kJ + -gamma 0 0 + # Id: 4609681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Nta-3 = Ca(Nta)- + log_k 7.608 + delta_h -5.6902 kJ + -gamma 0 0 + # Id: 1509681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + 2Nta-3 = Ca(Nta)2-4 + log_k 8.81 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 1509682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Nta-3 = Sr(Nta)- + log_k 6.2767 + delta_h -2.2 kJ + -gamma 0 0 + # Id: 8009681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Ba+2 + Nta-3 = Ba(Nta)- + log_k 5.875 + delta_h -6.025 kJ + -gamma 0 0 + # Id: 1009681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Edta-4 = H(Edta)-3 + log_k 10.948 + delta_h -23.4304 kJ + -gamma 0 0 + # Id: 3309691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Edta-4 = H2(Edta)-2 + log_k 17.221 + delta_h -41.0032 kJ + -gamma 0 0 + # Id: 3309692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Edta-4 = H3(Edta)- + log_k 20.34 + delta_h -35.564 kJ + -gamma 0 0 + # Id: 3309693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +4H+ + Edta-4 = H4(Edta) + log_k 22.5 + delta_h -34.3088 kJ + -gamma 0 0 + # Id: 3309694 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +5H+ + Edta-4 = H5(Edta)+ + log_k 24 + delta_h -32.2168 kJ + -gamma 0 0 + # Id: 3309695 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sn(OH)2 + 2H+ + Edta-4 = Sn(Edta)-2 + 2H2O + log_k 27.026 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909691 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Sn(OH)2 + 3H+ + Edta-4 = SnH(Edta)- + 2H2O + log_k 29.934 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Sn(OH)2 + 4H+ + Edta-4 = SnH2(Edta) + 2H2O + log_k 31.638 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909693 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Pb+2 + Edta-4 = Pb(Edta)-2 + log_k 19.8 + delta_h -54.8104 kJ + -gamma 0 0 + # Id: 6009691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Edta-4 + H+ = PbH(Edta)- + log_k 23 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Edta-4 + 2H+ = PbH2(Edta) + log_k 24.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Edta-4 = Al(Edta)- + log_k 19.1 + delta_h 52.7184 kJ + -gamma 0 0 + # Id: 309690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Edta-4 + H+ = AlH(Edta) + log_k 21.8 + delta_h 36.4008 kJ + -gamma 0 0 + # Id: 309691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+ + log_k 12.8 + delta_h 73.6384 kJ + -gamma 0 0 + # Id: 309692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Edta-4 = Tl(Edta)-3 + log_k 7.27 + delta_h -43.5136 kJ + -gamma 0 0 + # Id: 8709691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Edta-4 + H+ = TlH(Edta)-2 + log_k 13.68 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Edta-4 = Zn(Edta)-2 + log_k 18 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 9509691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Edta-4 + H+ = ZnH(Edta)- + log_k 21.4 + delta_h -28.4512 kJ + -gamma 0 0 + # Id: 9509692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+ + log_k 5.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Edta-4 = Cd(Edta)-2 + log_k 18.2 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 1609691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Edta-4 + H+ = CdH(Edta)- + log_k 21.5 + delta_h -39.748 kJ + -gamma 0 0 + # Id: 1609692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Edta-4 + 2H+ = Hg(Edta)-2 + 2H2O + log_k 29.3 + delta_h -125.102 kJ + -gamma 0 0 + # Id: 3619691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Edta-4 + 3H+ = HgH(Edta)- + 2H2O + log_k 32.9 + delta_h -128.449 kJ + -gamma 0 0 + # Id: 3619692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 = Cu(Edta)-2 + log_k 20.5 + delta_h -34.7272 kJ + -gamma 0 0 + # Id: 2319691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 + H+ = CuH(Edta)- + log_k 24 + delta_h -43.0952 kJ + -gamma 0 0 + # Id: 2319692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 + 2H+ = CuH2(Edta) + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+ + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319694 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Edta-4 = Ag(Edta)-3 + log_k 8.08 + delta_h -31.38 kJ + -gamma 0 0 + # Id: 209691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Edta-4 + H+ = AgH(Edta)-2 + log_k 15.21 + delta_h 0 kJ + -gamma 0 0 + # Id: 209693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + Edta-4 = Ni(Edta)-2 + log_k 20.1 + delta_h -30.9616 kJ + -gamma 0 0 + # Id: 5409691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Edta-4 + H+ = NiH(Edta)- + log_k 23.6 + delta_h -38.4928 kJ + -gamma 0 0 + # Id: 5409692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+ + log_k 7.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Edta-4 = Co(Edta)-2 + log_k 18.1657 + delta_h -15 kJ + -gamma 0 0 + # Id: 2009691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + Edta-4 + H+ = CoH(Edta)- + log_k 21.5946 + delta_h -22.9 kJ + -gamma 0 0 + # Id: 2009692 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + Edta-4 + 2H+ = CoH2(Edta) + log_k 23.4986 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009693 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Co+3 + Edta-4 = Co(Edta)- + log_k 43.9735 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019691 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+3 + Edta-4 + H+ = CoH(Edta) + log_k 47.168 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+2 + Edta-4 = Fe(Edta)-2 + log_k 16 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 2809690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Edta-4 + H+ = FeH(Edta)- + log_k 19.06 + delta_h -27.6144 kJ + -gamma 0 0 + # Id: 2809691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+ + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809692 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Fe+2 + Edta-4 + 2H2O = Fe(OH)2(Edta)-4 + 2H+ + log_k -4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Fe+3 + Edta-4 = Fe(Edta)- + log_k 27.7 + delta_h -11.2968 kJ + -gamma 0 0 + # Id: 2819690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Edta-4 + H+ = FeH(Edta) + log_k 29.2 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 2819691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+ + log_k 19.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Edta-4 + 2H2O = Fe(OH)2(Edta)-3 + 2H+ + log_k 9.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mn+2 + Edta-4 = Mn(Edta)-2 + log_k 15.6 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 4709691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Edta-4 + H+ = MnH(Edta)- + log_k 19.1 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 4709692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr+2 + Edta-4 = Cr(Edta)-2 + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr+2 + Edta-4 + H+ = CrH(Edta)- + log_k 19.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109692 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + 2H+ = Cr(Edta)- + 2H2O + log_k 35.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + 3H+ = CrH(Edta) + 2H2O + log_k 37.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O + log_k 27.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Edta-4 = Be(Edta)-2 + log_k 11.4157 + delta_h 41 kJ + -gamma 0 0 + # Id: 1109691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Mg+2 + Edta-4 = Mg(Edta)-2 + log_k 10.57 + delta_h 13.8072 kJ + -gamma 0 0 + # Id: 4609690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Edta-4 + H+ = MgH(Edta)- + log_k 14.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Edta-4 = Ca(Edta)-2 + log_k 12.42 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 1509690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Edta-4 + H+ = CaH(Edta)- + log_k 15.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Edta-4 = Sr(Edta)-2 + log_k 10.4357 + delta_h -17 kJ + -gamma 0 0 + # Id: 8009691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Sr+2 + Edta-4 + H+ = SrH(Edta)- + log_k 14.7946 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Ba+2 + Edta-4 = Ba(Edta)-2 + log_k 7.72 + delta_h -20.5016 kJ + -gamma 0 0 + # Id: 1009691 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Na+ + Edta-4 = Na(Edta)-3 + log_k 2.7 + delta_h -5.8576 kJ + -gamma 0 0 + # Id: 5009690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +K+ + Edta-4 = K(Edta)-3 + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 4109690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Propionate- = H(Propionate) + log_k 4.874 + delta_h 0.66 kJ + -gamma 0 0 + # Id: 3309711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + Propionate- = Pb(Propionate)+ + log_k 2.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.00 35.0 +Pb+2 + 2Propionate- = Pb(Propionate)2 + log_k 3.1765 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 +Zn+2 + Propionate- = Zn(Propionate)+ + log_k 1.4389 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Zn+2 + 2Propionate- = Zn(Propionate)2 + log_k 1.842 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Cd+2 + Propionate- = Cd(Propionate)+ + log_k 1.598 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Cd+2 + 2Propionate- = Cd(Propionate)2 + log_k 2.472 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Hg(OH)2 + 2H+ + Propionate- = Hg(Propionate)+ + 2H2O + log_k 10.594 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cu+2 + Propionate- = Cu(Propionate)+ + log_k 2.22 + delta_h 4.1 kJ + -gamma 0 0 + # Id: 2319711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2Propionate- = Cu(Propionate)2 + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ni+2 + Propionate- = Ni(Propionate)+ + log_k 0.908 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 1.00 25.0 +Co+2 + Propionate- = Co(Propionate)+ + log_k 0.671 + delta_h 4.6 kJ + -gamma 0 0 + # Id: 2009711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 +Co+2 + 2Propionate- = Co(Propionate)2 + log_k 0.5565 + delta_h 16 kJ + -gamma 0 0 + # Id: 2009712 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 +Fe+3 + Propionate- = Fe(Propionate)+2 + log_k 4.012 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Cr(OH)2+ + 2H+ + Propionate- = Cr(Propionate)+2 + 2H2O + log_k 15.0773 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 2Propionate- = Cr(Propionate)2+ + 2H2O + log_k 17.9563 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 3Propionate- = Cr(Propionate)3 + 2H2O + log_k 20.8858 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119713 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 +Mg+2 + Propionate- = Mg(Propionate)+ + log_k 0.9689 + delta_h 4.2677 kJ + -gamma 0 0 + # Id: 4609710 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ca+2 + Propionate- = Ca(Propionate)+ + log_k 0.9289 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1509710 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Sr+2 + Propionate- = Sr(Propionate)+ + log_k 0.8589 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Propionate- = Ba(Propionate)+ + log_k 0.7689 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ba+2 + 2Propionate- = Ba(Propionate)2 + log_k 0.9834 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +H+ + Butyrate- = H(Butyrate) + log_k 4.819 + delta_h 2.8 kJ + -gamma 0 0 + # Id: 3309721 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + Butyrate- = Pb(Butyrate)+ + log_k 2.101 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 +Zn+2 + Butyrate- = Zn(Butyrate)+ + log_k 1.4289 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Hg(OH)2 + 2H+ + Butyrate- = Hg(Butyrate)+ + 2H2O + log_k 10.3529 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Cu+2 + Butyrate- = Cu(Butyrate)+ + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ni+2 + Butyrate- = Ni(Butyrate)+ + log_k 0.691 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 +Co+2 + Butyrate- = Co(Butyrate)+ + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Co+2 + 2Butyrate- = Co(Butyrate)2 + log_k 0.7765 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009722 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Mg+2 + Butyrate- = Mg(Butyrate)+ + log_k 0.9589 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609720 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ca+2 + Butyrate- = Ca(Butyrate)+ + log_k 0.9389 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1509720 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Sr+2 + Butyrate- = Sr(Butyrate)+ + log_k 0.7889 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Butyrate- = Ba(Butyrate)+ + log_k 0.7389 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ba+2 + 2Butyrate- = Ba(Butyrate)2 + log_k 0.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009722 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Isobutyrate- = H(Isobutyrate) + log_k 4.849 + delta_h 3.2217 kJ + -gamma 0 0 + # Id: 3309731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Isobutyrate- = Zn(Isobutyrate)+ + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Isobutyrate- = Cu(Isobutyrate)+ + log_k 2.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Isobutyrate- = Cu(Isobutyrate)2 + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319732 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2 + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Isobutyrate- = Ca(Isobutyrate)+ + log_k 0.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509731 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Two_picoline = H(Two_picoline)+ + log_k 5.95 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 3309801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Two_picoline = Cu(Two_picoline)+2 + log_k 1.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Two_picoline = Cu(Two_picoline)2+2 + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + Two_picoline = Cu(Two_picoline)+ + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Two_picoline = Cu(Two_picoline)2+ + log_k 7.65 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3Two_picoline = Cu(Two_picoline)3+ + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309803 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Two_picoline = Ag(Two_picoline)+ + log_k 2.32 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 209801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Two_picoline = Ag(Two_picoline)2+ + log_k 4.68 + delta_h -42.6768 kJ + -gamma 0 0 + # Id: 209802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Two_picoline = Ni(Two_picoline)+2 + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Three_picoline = H(Three_picoline)+ + log_k 5.7 + delta_h -23.8488 kJ + -gamma 0 0 + # Id: 3309811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Three_picoline = Zn(Three_picoline)+2 + log_k 1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Three_picoline = Zn(Three_picoline)2+2 + log_k 2.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Three_picoline = Zn(Three_picoline)3+2 + log_k 2.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 4Three_picoline = Zn(Three_picoline)4+2 + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Three_picoline = Cd(Three_picoline)+2 + log_k 1.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609811 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Three_picoline = Cd(Three_picoline)2+2 + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609812 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Three_picoline = Cd(Three_picoline)3+2 + log_k 3.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 4Three_picoline = Cd(Three_picoline)4+2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + Three_picoline = Cu(Three_picoline)+ + log_k 5.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Three_picoline = Cu(Three_picoline)2+ + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3Three_picoline = Cu(Three_picoline)3+ + log_k 8.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 4Three_picoline = Cu(Three_picoline)4+ + log_k 9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Three_picoline = Cu(Three_picoline)+2 + log_k 2.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Three_picoline = Cu(Three_picoline)2+2 + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3Three_picoline = Cu(Three_picoline)3+2 + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4Three_picoline = Cu(Three_picoline)4+2 + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Three_picoline = Ag(Three_picoline)+ + log_k 2.2 + delta_h -21.7568 kJ + -gamma 0 0 + # Id: 209811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Three_picoline = Ag(Three_picoline)2+ + log_k 4.46 + delta_h -49.7896 kJ + -gamma 0 0 + # Id: 209812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Three_picoline = Ni(Three_picoline)+2 + log_k 1.87 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Three_picoline = Ni(Three_picoline)2+2 + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Three_picoline = Ni(Three_picoline)3+2 + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 4Three_picoline = Ni(Three_picoline)4+2 + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Three_picoline = Co(Three_picoline)+2 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009811 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 2Three_picoline = Co(Three_picoline)2+2 + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009812 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 3Three_picoline = Co(Three_picoline)3+2 + log_k 2.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009813 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +H+ + Four_picoline = H(Four_picoline)+ + log_k 6.03 + delta_h -25.3132 kJ + -gamma 0 0 + # Id: 3309821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Four_picoline = Zn(Four_picoline)+2 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Four_picoline = Zn(Four_picoline)2+2 + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Four_picoline = Zn(Four_picoline)3+2 + log_k 2.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Four_picoline = Cd(Four_picoline)+2 + log_k 1.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609821 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Four_picoline = Cd(Four_picoline)2+2 + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609822 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Four_picoline = Cd(Four_picoline)3+2 + log_k 3.18 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609823 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4Four_picoline = Cd(Four_picoline)4+2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + Four_picoline = Cu(Four_picoline)+ + log_k 5.65 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Four_picoline = Cu(Four_picoline)2+ + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3Four_picoline = Cu(Four_picoline)3+ + log_k 8.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 4Four_picoline = Cu(Four_picoline)4+ + log_k 9.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Four_picoline = Cu(Four_picoline)+2 + log_k 2.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Four_picoline = Cu(Four_picoline)2+2 + log_k 5.16 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3Four_picoline = Cu(Four_picoline)3+2 + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4Four_picoline = Cu(Four_picoline)4+2 + log_k 8.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 5Four_picoline = Cu(Four_picoline)5+2 + log_k 8.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319825 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Four_picoline = Ag(Four_picoline)+ + log_k 2.03 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 209821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Four_picoline = Ag(Four_picoline)2+ + log_k 4.39 + delta_h -53.5552 kJ + -gamma 0 0 + # Id: 209822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Four_picoline = Ni(Four_picoline)+2 + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Four_picoline = Ni(Four_picoline)2+2 + log_k 3.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Four_picoline = Ni(Four_picoline)3+2 + log_k 4.34 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 4Four_picoline = Ni(Four_picoline)4+2 + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Four_picoline = Co(Four_picoline)+2 + log_k 1.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009821 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 2Four_picoline = Co(Four_picoline)2+2 + log_k 2.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009822 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 3Four_picoline = Co(Four_picoline)3+2 + log_k 2.94 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009823 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 4Four_picoline = Co(Four_picoline)4+2 + log_k 3.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009824 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +H+ + Formate- = H(Formate) + log_k 3.745 + delta_h 0.1674 kJ + -gamma 0 0 + # Id: 3309831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Formate- = Pb(Formate)+ + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + Formate- = Zn(Formate)+ + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Formate- = Cd(Formate)+ + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + Formate- + 2H+ = Hg(Formate)+ + 2H2O + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Formate- = Cu(Formate)+ + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Formate- = Ni(Formate)+ + log_k 1.22 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Formate- = Co(Formate)+ + log_k 1.209 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009831 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 30.0 +Co+2 + 2Formate- = Co(Formate)2 + log_k 1.1365 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009832 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Cr+2 + Formate- = Cr(Formate)+ + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Formate- = Mg(Formate)+ + log_k 1.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Formate- = Ca(Formate)+ + log_k 1.43 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 1509831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Formate- = Sr(Formate)+ + log_k 1.39 + delta_h 4 kJ + -gamma 0 0 + # Id: 8009831 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + Formate- = Ba(Formate)+ + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Isovalerate- = H(Isovalerate) + log_k 4.781 + delta_h 4.5606 kJ + -gamma 0 0 + # Id: 3309841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Isovalerate- = Zn(Isovalerate)+ + log_k 1.39 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Isovalerate- = Cu(Isovalerate)+ + log_k 2.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Isovalerate- = Ca(Isovalerate)+ + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509841 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Valerate- = H(Valerate) + log_k 4.843 + delta_h 2.887 kJ + -gamma 0 0 + # Id: 3309851 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Valerate- = Cu(Valerate)+ + log_k 2.12 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319851 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Valerate- = Ca(Valerate)+ + log_k 0.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509851 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ba+2 + Valerate- = Ba(Valerate)+ + log_k -0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009851 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Acetate- = H(Acetate) + log_k 4.757 + delta_h 0.41 kJ + -gamma 0 0 + # Id: 3309921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + Acetate- = Sn(Acetate)+ + 2H2O + log_k 10.0213 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 +Sn(OH)2 + 2H+ + 2Acetate- = Sn(Acetate)2 + 2H2O + log_k 12.32 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 +Sn(OH)2 + 2H+ + 3Acetate- = Sn(Acetate)3- + 2H2O + log_k 13.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909923 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 +Pb+2 + Acetate- = Pb(Acetate)+ + log_k 2.68 + delta_h -0.4 kJ + -gamma 0 0 + # Id: 6009921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2Acetate- = Pb(Acetate)2 + log_k 4.08 + delta_h -0.8 kJ + -gamma 0 0 + # Id: 6009922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Tl+ + Acetate- = Tl(Acetate) + log_k -0.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Zn+2 + Acetate- = Zn(Acetate)+ + log_k 1.58 + delta_h 8.3 kJ + -gamma 0 0 + # Id: 9509921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2Acetate- = Zn(Acetate)2 + log_k 2.6434 + delta_h 22 kJ + -gamma 0 0 + # Id: 9509922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Cd+2 + Acetate- = Cd(Acetate)+ + log_k 1.93 + delta_h 9.6 kJ + -gamma 0 0 + # Id: 1609921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Acetate- = Cd(Acetate)2 + log_k 2.86 + delta_h 15 kJ + -gamma 0 0 + # Id: 1609922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + Acetate- = Hg(Acetate)+ + 2H2O + log_k 10.494 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 2Acetate- = Hg(Acetate)2 + 2H2O + log_k 13.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619921 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 3.00 25.0 +Cu+2 + Acetate- = Cu(Acetate)+ + log_k 2.21 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 2319921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2Acetate- = Cu(Acetate)2 + log_k 3.4 + delta_h 12 kJ + -gamma 0 0 + # Id: 2319922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 3Acetate- = Cu(Acetate)3- + log_k 3.9434 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 2319923 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Ag+ + Acetate- = Ag(Acetate) + log_k 0.73 + delta_h 3 kJ + -gamma 0 0 + # Id: 209921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Acetate- = Ag(Acetate)2- + log_k 0.64 + delta_h 3 kJ + -gamma 0 0 + # Id: 209922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + Acetate- = Ni(Acetate)+ + log_k 1.37 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 5409921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + 2Acetate- = Ni(Acetate)2 + log_k 2.1 + delta_h 10 kJ + -gamma 0 0 + # Id: 5409922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + Acetate- = Co(Acetate)+ + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Co+2 + 2Acetate- = Co(Acetate)2 + log_k 0.7565 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Fe+2 + Acetate- = Fe(Acetate)+ + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Fe+3 + Acetate- = Fe(Acetate)+2 + log_k 4.0234 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+3 + 2Acetate- = Fe(Acetate)2+ + log_k 7.5723 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+3 + 3Acetate- = Fe(Acetate)3 + log_k 9.5867 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Mn+2 + Acetate- = Mn(Acetate)+ + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cr+2 + Acetate- = Cr(Acetate)+ + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cr+2 + 2Acetate- = Cr(Acetate)2 + log_k 2.92 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + Acetate- = Cr(Acetate)+2 + 2H2O + log_k 15.0073 + delta_h -125.62 kJ + -gamma 0 0 + # Id: 2119921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 2Acetate- = Cr(Acetate)2+ + 2H2O + log_k 17.9963 + delta_h -117.62 kJ + -gamma 0 0 + # Id: 2119922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 3Acetate- = Cr(Acetate)3 + 2H2O + log_k 20.7858 + delta_h -96.62 kJ + -gamma 0 0 + # Id: 2119923 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Be+2 + Acetate- = Be(Acetate)+ + log_k 2.0489 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Be+2 + 2Acetate- = Be(Acetate)2 + log_k 3.0034 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mg+2 + Acetate- = Mg(Acetate)+ + log_k 1.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ca+2 + Acetate- = Ca(Acetate)+ + log_k 1.18 + delta_h 4 kJ + -gamma 0 0 + # Id: 1509920 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + Acetate- = Sr(Acetate)+ + log_k 1.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ba+2 + Acetate- = Ba(Acetate)+ + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Na+ + Acetate- = Na(Acetate) + log_k -0.18 + delta_h 12 kJ + -gamma 0 0 + # Id: 5009920 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +K+ + Acetate- = K(Acetate) + log_k -0.1955 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 4109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +H+ + Tartarate-2 = H(Tartarate)- + log_k 4.366 + delta_h -0.7531 kJ + -gamma 0 0 + # Id: 3309931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Tartarate-2 = H2(Tartarate) + log_k 7.402 + delta_h -3.6819 kJ + -gamma 0 0 + # Id: 3309932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sn(OH)2 + 2H+ + Tartarate-2 = Sn(Tartarate) + 2H2O + log_k 13.1518 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Pb+2 + Tartarate-2 = Pb(Tartarate) + log_k 3.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2Tartarate-2 = Al(Tartarate)2- + log_k 9.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 309931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Tartarate-2 = Tl(Tartarate)- + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Tartarate-2 + H+ = TlH(Tartarate) + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Tartarate-2 = Zn(Tartarate) + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Tartarate-2 = Zn(Tartarate)2-2 + log_k 5.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+ + log_k 5.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509933 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Tartarate-2 = Cd(Tartarate) + log_k 2.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Tartarate-2 = Cd(Tartarate)2-2 + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Tartarate-2 + 2H+ = Hg(Tartarate) + 2H2O + log_k 14 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Tartarate-2 = Cu(Tartarate) + log_k 3.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+ + log_k 6.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Tartarate-2 = Ni(Tartarate) + log_k 3.46 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+ + log_k 5.89 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Tartarate-2 = Co(Tartarate) + log_k 3.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Co+2 + 2Tartarate-2 = Co(Tartarate)2-2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+ + log_k 5.754 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009933 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Fe+2 + Tartarate-2 = Fe(Tartarate) + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Tartarate-2 = Fe(Tartarate)+ + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Tartarate-2 = Mn(Tartarate) + log_k 3.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+ + log_k 6 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Tartarate-2 = Mg(Tartarate) + log_k 2.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+ + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Tartarate-2 = Be(Tartarate) + log_k 2.768 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Be+2 + 2Tartarate-2 = Be(Tartarate)2-2 + log_k 4.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Ca+2 + Tartarate-2 = Ca(Tartarate) + log_k 2.8 + delta_h -8.368 kJ + -gamma 0 0 + # Id: 1509931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+ + log_k 5.86 + delta_h -9.1211 kJ + -gamma 0 0 + # Id: 1509932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Tartarate-2 = Sr(Tartarate) + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 20.0 +Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+ + log_k 5.8949 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Tartarate-2 = Ba(Tartarate) + log_k 2.54 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+ + log_k 5.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Tartarate-2 = Na(Tartarate)- + log_k 0.9 + delta_h -0.8368 kJ + -gamma 0 0 + # Id: 5009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Tartarate-2 + H+ = NaH(Tartarate) + log_k 4.58 + delta_h -2.8451 kJ + -gamma 0 0 + # Id: 5009932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +K+ + Tartarate-2 = K(Tartarate)- + log_k 0.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 4109931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Glycine- = H(Glycine) + log_k 9.778 + delta_h -44.3504 kJ + -gamma 0 0 + # Id: 3309941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Glycine- = H2(Glycine)+ + log_k 12.128 + delta_h -48.4507 kJ + -gamma 0 0 + # Id: 3309942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Glycine- = Pb(Glycine)+ + log_k 5.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + 2Glycine- = Pb(Glycine)2 + log_k 8.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Tl+ + Glycine- = Tl(Glycine) + log_k 1.72 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Glycine- = Zn(Glycine)+ + log_k 5.38 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 9509941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Glycine- = Zn(Glycine)2 + log_k 9.81 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 9509942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Glycine- = Zn(Glycine)3- + log_k 12.3 + delta_h -39.748 kJ + -gamma 0 0 + # Id: 9509943 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Glycine- = Cd(Glycine)+ + log_k 4.69 + delta_h -8.7864 kJ + -gamma 0 0 + # Id: 1609941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Glycine- = Cd(Glycine)2 + log_k 8.4 + delta_h -22.5936 kJ + -gamma 0 0 + # Id: 1609942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3Glycine- = Cd(Glycine)3- + log_k 10.7 + delta_h -35.9824 kJ + -gamma 0 0 + # Id: 1609943 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Glycine- + 2H+ = Hg(Glycine)+ + 2H2O + log_k 17 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619941 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + 2Glycine- + 2H+ = Hg(Glycine)2 + 2H2O + log_k 25.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+ + 2Glycine- = Cu(Glycine)2- + log_k 10.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Glycine- = Cu(Glycine)+ + log_k 8.57 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 2319941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Glycine- = Cu(Glycine)2 + log_k 15.7 + delta_h -54.8104 kJ + -gamma 0 0 + # Id: 2319942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Glycine- = Ag(Glycine) + log_k 3.51 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 209941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Glycine- = Ag(Glycine)2- + log_k 6.89 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 209942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Glycine- = Ni(Glycine)+ + log_k 6.15 + delta_h -18.828 kJ + -gamma 0 0 + # Id: 5409941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Glycine- = Ni(Glycine)2 + log_k 11.12 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 5409942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Glycine- = Ni(Glycine)3- + log_k 14.63 + delta_h -62.3416 kJ + -gamma 0 0 + # Id: 5409943 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Glycine- = Co(Glycine)+ + log_k 5.07 + delta_h -12 kJ + -gamma 0 0 + # Id: 2009941 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + 2Glycine- = Co(Glycine)2 + log_k 9.07 + delta_h -26 kJ + -gamma 0 0 + # Id: 2009942 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + 3Glycine- = Co(Glycine)3- + log_k 11.6 + delta_h -41 kJ + -gamma 0 0 + # Id: 2009943 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + Glycine- + H2O = CoOH(Glycine) + H+ + log_k -5.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009944 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Fe+2 + Glycine- = Fe(Glycine)+ + log_k 4.31 + delta_h -15.0624 kJ + -gamma 0 0 + # Id: 2809941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Glycine- = Fe(Glycine)2 + log_k 8.29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Glycine- = Fe(Glycine)+2 + log_k 9.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Glycine- + H+ = FeH(Glycine)+3 + log_k 11.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Glycine- = Mn(Glycine)+ + log_k 3.19 + delta_h -1.2552 kJ + -gamma 0 0 + # Id: 4709941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Glycine- = Mn(Glycine)2 + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Glycine- + 2H+ = Cr(Glycine)+2 + 2H2O + log_k 18.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119941 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Glycine- + 2H+ = Cr(Glycine)2+ + 2H2O + log_k 25.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 3Glycine- + 2H+ = Cr(Glycine)3 + 2H2O + log_k 31.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119943 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mg+2 + Glycine- = Mg(Glycine)+ + log_k 2.08 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 4609941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glycine- = Ca(Glycine)+ + log_k 1.39 + delta_h -4.184 kJ + -gamma 0 0 + # Id: 1509941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glycine- + H+ = CaH(Glycine)+2 + log_k 10.1 + delta_h -35.9824 kJ + -gamma 0 0 + # Id: 1509942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Glycine- = Sr(Glycine)+ + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009941 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ba+2 + Glycine- = Ba(Glycine)+ + log_k 0.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Salicylate-2 = H(Salicylate)- + log_k 13.7 + delta_h -35.7732 kJ + -gamma 0 0 + # Id: 3309951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Salicylate-2 = H2(Salicylate) + log_k 16.8 + delta_h -38.7857 kJ + -gamma 0 0 + # Id: 3309952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Salicylate-2 = Zn(Salicylate) + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509951 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+ + log_k 15.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Salicylate-2 = Cd(Salicylate) + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+ + log_k 16 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Salicylate-2 = Cu(Salicylate) + log_k 11.3 + delta_h -17.9912 kJ + -gamma 0 0 + # Id: 2319951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Salicylate-2 = Cu(Salicylate)2-2 + log_k 19.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+ + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319953 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Salicylate-2 = Ni(Salicylate) + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Salicylate-2 = Ni(Salicylate)2-2 + log_k 12.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409952 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Salicylate-2 = Co(Salicylate) + log_k 7.4289 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009951 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Co+2 + 2Salicylate-2 = Co(Salicylate)2-2 + log_k 11.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009952 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+2 + Salicylate-2 = Fe(Salicylate) + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Salicylate-2 = Fe(Salicylate)2-2 + log_k 11.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Salicylate-2 = Fe(Salicylate)+ + log_k 17.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + 2Salicylate-2 = Fe(Salicylate)2- + log_k 29.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Salicylate-2 = Mn(Salicylate) + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Salicylate-2 = Mn(Salicylate)2-2 + log_k 10.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Salicylate-2 = Be(Salicylate) + log_k 13.3889 + delta_h -31.7732 kJ + -gamma 0 0 + # Id: 1109951 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Be+2 + 2Salicylate-2 = Be(Salicylate)2-2 + log_k 23.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109952 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mg+2 + Salicylate-2 = Mg(Salicylate) + log_k 5.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+ + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609952 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ca+2 + Salicylate-2 = Ca(Salicylate) + log_k 4.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+ + log_k 14.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+ + log_k 13.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009951 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Glutamate-2 = H(Glutamate)- + log_k 9.96 + delta_h -41.0032 kJ + -gamma 0 0 + # Id: 3309961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Glutamate-2 = H2(Glutamate) + log_k 14.26 + delta_h -43.5136 kJ + -gamma 0 0 + # Id: 3309962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Glutamate-2 = H3(Glutamate)+ + log_k 16.42 + delta_h -46.8608 kJ + -gamma 0 0 + # Id: 3309963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Glutamate-2 = Pb(Glutamate) + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2Glutamate-2 = Pb(Glutamate)2-2 + log_k 8.61 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+ + log_k 14.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2 + log_k 13.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 309961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Glutamate-2 = Zn(Glutamate) + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Glutamate-2 = Zn(Glutamate)2-2 + log_k 9.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Glutamate-2 = Zn(Glutamate)3-4 + log_k 9.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Glutamate-2 = Cd(Glutamate) + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Glutamate-2 = Cd(Glutamate)2-2 + log_k 7.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Glutamate-2 + 2H+ = Hg(Glutamate) + 2H2O + log_k 19.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + 2Glutamate-2 + 2H+ = Hg(Glutamate)2-2 + 2H2O + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+2 + Glutamate-2 = Cu(Glutamate) + log_k 9.17 + delta_h -20.92 kJ + -gamma 0 0 + # Id: 2319961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Glutamate-2 = Cu(Glutamate)2-2 + log_k 15.78 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 2319962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+ + log_k 13.3 + delta_h -28.0328 kJ + -gamma 0 0 + # Id: 2319963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Glutamate-2 = Ag(Glutamate)- + log_k 4.22 + delta_h 0 kJ + -gamma 0 0 + # Id: 209961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Glutamate-2 = Ag(Glutamate)2-3 + log_k 7.36 + delta_h 0 kJ + -gamma 0 0 + # Id: 209962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2Ag+ + Glutamate-2 = Ag2(Glutamate) + log_k 3.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 209963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Glutamate-2 = Ni(Glutamate) + log_k 6.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Glutamate-2 = Ni(Glutamate)2-2 + log_k 10.7 + delta_h -30.9616 kJ + -gamma 0 0 + # Id: 5409962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Glutamate-2 = Co(Glutamate) + log_k 5.4178 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009961 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+2 + 2Glutamate-2 = Co(Glutamate)2-2 + log_k 8.7178 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009962 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mn+2 + Glutamate-2 = Mn(Glutamate) + log_k 4.95 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mn+2 + 2Glutamate-2 = Mn(Glutamate)2-2 + log_k 8.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Glutamate-2 + 2H+ = Cr(Glutamate)+ + 2H2O + log_k 22.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Glutamate-2 + 2H+ = Cr(Glutamate)2- + 2H2O + log_k 30.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Glutamate-2 + 3H+ = CrH(Glutamate)+2 + 2H2O + log_k 25.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mg+2 + Glutamate-2 = Mg(Glutamate) + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glutamate-2 = Ca(Glutamate) + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+ + log_k 11.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Glutamate-2 = Sr(Glutamate) + log_k 2.2278 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009961 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Glutamate-2 = Ba(Glutamate) + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Phthalate-2 = H(Phthalate)- + log_k 5.408 + delta_h 2.1757 kJ + -gamma 0 0 + # Id: 3309971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Phthalate-2 = H2(Phthalate) + log_k 8.358 + delta_h 4.8534 kJ + -gamma 0 0 + # Id: 3309972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Phthalate-2 = Pb(Phthalate) + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2Phthalate-2 = Pb(Phthalate)2-2 + log_k 4.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+ + log_k 6.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009973 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Phthalate-2 = Al(Phthalate)+ + log_k 4.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 309971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2Phthalate-2 = Al(Phthalate)2- + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 309972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Phthalate-2 = Zn(Phthalate) + log_k 2.91 + delta_h 13.3888 kJ + -gamma 0 0 + # Id: 9509971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Phthalate-2 = Zn(Phthalate)2-2 + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Phthalate-2 = Cd(Phthalate) + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+ + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609973 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Phthalate-2 = Cd(Phthalate)2-2 + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Phthalate-2 = Cu(Phthalate) + log_k 4.02 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 2319971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+ + log_k 7.1 + delta_h 3.8493 kJ + -gamma 0 0 + # Id: 2319970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Phthalate-2 = Cu(Phthalate)2-2 + log_k 5.3 + delta_h 15.8992 kJ + -gamma 0 0 + # Id: 2319972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Phthalate-2 = Ni(Phthalate) + log_k 2.95 + delta_h 7.5312 kJ + -gamma 0 0 + # Id: 5409971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+ + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Phthalate-2 = Co(Phthalate) + log_k 2.83 + delta_h 7.9 kJ + -gamma 0 0 + # Id: 2009971 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+ + log_k 7.227 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009972 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Mn+2 + Phthalate-2 = Mn(Phthalate) + log_k 2.74 + delta_h 10.0416 kJ + -gamma 0 0 + # Id: 4709971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Phthalate-2 + 2H+ = Cr(Phthalate)+ + 2H2O + log_k 16.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Phthalate-2 + 2H+ = Cr(Phthalate)2- + 2H2O + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119972 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 3Phthalate-2 + 2H+ = Cr(Phthalate)3-3 + 2H2O + log_k 23.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119973 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Be+2 + Phthalate-2 = Be(Phthalate) + log_k 4.8278 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109971 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Be+2 + 2Phthalate-2 = Be(Phthalate)2-2 + log_k 6.5478 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109972 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mg+2 + Phthalate-2 = Mg(Phthalate) + log_k 2.49 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ca+2 + Phthalate-2 = Ca(Phthalate) + log_k 2.45 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+ + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Phthalate-2 = Ba(Phthalate) + log_k 2.33 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Phthalate-2 = Na(Phthalate)- + log_k 0.8 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 5009970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +K+ + Phthalate-2 = K(Phthalate)- + log_k 0.7 + delta_h 3.7656 kJ + -gamma 0 0 + # Id: 4109971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +PHASES +Sulfur + S + H+ + 2e- = HS- + log_k -2.1449 + delta_h -16.3 kJ +Semetal(hex + Se + H+ + 2e- = HSe- + log_k -7.7084 + delta_h 15.9 kJ +Semetal(am) + Se + H+ + 2e- = HSe- + log_k -7.1099 + delta_h 10.8784 kJ +Sbmetal + Sb + 3H2O = Sb(OH)3 + 3H+ + 3e- + log_k -11.6889 + delta_h 83.89 kJ +Snmetal(wht) + Sn + 2H2O = Sn(OH)2 + 2H+ + 2e- + log_k -2.3266 + delta_h -0 kJ +Pbmetal + Pb = Pb+2 + 2e- + log_k 4.2462 + delta_h 0.92 kJ +Tlmetal + Tl = Tl+ + e- + log_k 5.6762 + delta_h 5.36 kJ +Znmetal + Zn = Zn+2 + 2e- + log_k 25.7886 + delta_h -153.39 kJ +Cdmetal(alpha) + Cd = Cd+2 + 2e- + log_k 13.5147 + delta_h -75.33 kJ +Cdmetal(gamma) + Cd = Cd+2 + 2e- + log_k 13.618 + delta_h -75.92 kJ +Hgmetal(l) + Hg = 0.5Hg2+2 + e- + log_k -13.4517 + delta_h 83.435 kJ +Cumetal + Cu = Cu+ + e- + log_k -8.756 + delta_h 71.67 kJ +Agmetal + Ag = Ag+ + e- + log_k -13.5065 + delta_h 105.79 kJ +Crmetal + Cr = Cr+2 + 2e- + log_k 30.4831 + delta_h -172 kJ +Vmetal + V = V+3 + 3e- + log_k 44.0253 + delta_h -259 kJ +Stibnite + Sb2S3 + 6H2O = 2Sb(OH)3 + 3H+ + 3HS- + log_k -50.46 + delta_h 293.78 kJ +Orpiment + As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ + log_k -61.0663 + delta_h 350.68 kJ +Realgar + AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- + log_k -19.747 + delta_h 127.8 kJ +SnS + SnS + 2H2O = Sn(OH)2 + H+ + HS- + log_k -19.114 + delta_h -0 kJ +SnS2 + SnS2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HS- + log_k -57.4538 + delta_h -0 kJ +Galena + PbS + H+ = Pb+2 + HS- + log_k -13.97 + delta_h 80 kJ +Tl2S + Tl2S + H+ = 2Tl+ + HS- + log_k -7.19 + delta_h 91.52 kJ +ZnS(am) + ZnS + H+ = Zn+2 + HS- + log_k -9.052 + delta_h 15.3553 kJ +Sphalerite + ZnS + H+ = Zn+2 + HS- + log_k -11.45 + delta_h 30 kJ +Wurtzite + ZnS + H+ = Zn+2 + HS- + log_k -8.95 + delta_h 21.171 kJ +Greenockite + CdS + H+ = Cd+2 + HS- + log_k -14.36 + delta_h 55 kJ +Hg2S + Hg2S + H+ = Hg2+2 + HS- + log_k -11.6765 + delta_h 69.7473 kJ +Cinnabar + HgS + 2H2O = Hg(OH)2 + H+ + HS- + log_k -45.694 + delta_h 253.76 kJ +Metacinnabar + HgS + 2H2O = Hg(OH)2 + H+ + HS- + log_k -45.094 + delta_h 253.72 kJ +Chalcocite + Cu2S + H+ = 2Cu+ + HS- + log_k -34.92 + delta_h 168 kJ +Djurleite + Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- + log_k -33.92 + delta_h 200.334 kJ +Anilite + Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- + log_k -31.878 + delta_h 182.15 kJ +BlaubleiII + Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- + log_k -27.279 + delta_h -0 kJ +BlaubleiI + Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- + log_k -24.162 + delta_h -0 kJ +Covellite + CuS + H+ = Cu+2 + HS- + log_k -22.3 + delta_h 97 kJ +Chalcopyrite + CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- + log_k -35.27 + delta_h 148.448 kJ +Acanthite + Ag2S + H+ = 2Ag+ + HS- + log_k -36.22 + delta_h 227 kJ +NiS(alpha) + NiS + H+ = Ni+2 + HS- + log_k -5.6 + delta_h -0 kJ +NiS(beta) + NiS + H+ = Ni+2 + HS- + log_k -11.1 + delta_h -0 kJ +NiS(gamma) + NiS + H+ = Ni+2 + HS- + log_k -12.8 + delta_h -0 kJ +CoS(alpha) + CoS + H+ = Co+2 + HS- + log_k -7.44 + delta_h -0 kJ +CoS(beta) + CoS + H+ = Co+2 + HS- + log_k -11.07 + delta_h -0 kJ +FeS(ppt) + FeS + H+ = Fe+2 + HS- + log_k -2.95 + delta_h -11 kJ +Greigite + Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- + log_k -45.035 + delta_h -0 kJ +Mackinawite + FeS + H+ = Fe+2 + HS- + log_k -3.6 + delta_h -0 kJ +Pyrite + FeS2 + 2H+ + 2e- = Fe+2 + 2HS- + log_k -18.5082 + delta_h 49.844 kJ +MnS(grn) + MnS + H+ = Mn+2 + HS- + log_k 0.17 + delta_h -32 kJ +MnS(pnk) + MnS + H+ = Mn+2 + HS- + log_k 3.34 + delta_h -0 kJ +MoS2 + MoS2 + 4H2O = MoO4-2 + 6H+ + 2HS- + 2e- + log_k -70.2596 + delta_h 389.02 kJ +BeS + BeS + H+ = Be+2 + HS- + log_k 19.38 + delta_h -0 kJ +BaS + BaS + H+ = Ba+2 + HS- + log_k 16.18 + delta_h -0 kJ +Hg2(Cyanide)2 + Hg2(Cyanide)2 = Hg2+2 + 2Cyanide- + log_k -39.3 + delta_h -0 kJ +CuCyanide + CuCyanide = Cu+ + Cyanide- + log_k -19.5 + delta_h -19 kJ +AgCyanide + AgCyanide = Ag+ + Cyanide- + log_k -15.74 + delta_h 110.395 kJ +Ag2(Cyanide)2 + Ag2(Cyanide)2 = 2Ag+ + 2Cyanide- + log_k -11.3289 + delta_h -0 kJ +NaCyanide(cubic) + NaCyanide = Cyanide- + Na+ + log_k 1.6012 + delta_h 0.969 kJ +KCyanide(cubic) + KCyanide = Cyanide- + K+ + log_k 1.4188 + delta_h 11.93 kJ +Pb2Fe(Cyanide)6 + Pb2Fe(Cyanide)6 = 2Pb+2 + Fe+2 + 6Cyanide- + log_k -53.42 + delta_h -0 kJ +Zn2Fe(Cyanide)6 + Zn2Fe(Cyanide)6 = 2Zn+2 + Fe+2 + 6Cyanide- + log_k -51.08 + delta_h -0 kJ +Cd2Fe(Cyanide)6 + Cd2Fe(Cyanide)6 = 2Cd+2 + Fe+2 + 6Cyanide- + log_k -52.78 + delta_h -0 kJ +Ag4Fe(Cyanide)6 + Ag4Fe(Cyanide)6 = 4Ag+ + Fe+2 + 6Cyanide- + log_k -79.47 + delta_h -0 kJ +Ag3Fe(Cyanide)6 + Ag3Fe(Cyanide)6 = 3Ag+ + Fe+3 + 6Cyanide- + log_k -72.7867 + delta_h -0 kJ +Mn3(Fe(Cyanide)6)2 + Mn3(Fe(Cyanide)6)2 = 3Mn+2 + 2Fe+3 + 12Cyanide- + log_k -105.4 + delta_h -0 kJ +Sb2Se3 + Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+ + log_k -67.7571 + delta_h 343.046 kJ +SnSe + SnSe + 2H2O = Sn(OH)2 + H+ + HSe- + log_k -30.494 + delta_h -0 kJ +SnSe2 + SnSe2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HSe- + log_k -65.1189 + delta_h -0 kJ +Clausthalite + PbSe + H+ = Pb+2 + HSe- + log_k -27.1 + delta_h 119.72 kJ +Tl2Se + Tl2Se + H+ = 2Tl+ + HSe- + log_k -18.1 + delta_h 85.62 kJ +ZnSe + ZnSe + H+ = Zn+2 + HSe- + log_k -14.4 + delta_h 25.51 kJ +CdSe + CdSe + H+ = Cd+2 + HSe- + log_k -20.2 + delta_h 75.9814 kJ +HgSe + HgSe + 2H2O = Hg(OH)2 + H+ + HSe- + log_k -55.694 + delta_h -0 kJ +Cu2Se(alpha) + Cu2Se + H+ = 2Cu+ + HSe- + log_k -45.8 + delta_h 214.263 kJ +Cu3Se2 + Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2 + log_k -63.4911 + delta_h 340.327 kJ +CuSe + CuSe + H+ = Cu+2 + HSe- + log_k -33.1 + delta_h 121.127 kJ +CuSe2 + CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2 + log_k -33.3655 + delta_h 140.582 kJ +Ag2Se + Ag2Se + H+ = 2Ag+ + HSe- + log_k -48.7 + delta_h 265.48 kJ +NiSe + NiSe + H+ = Ni+2 + HSe- + log_k -17.7 + delta_h -0 kJ +CoSe + CoSe + H+ = Co+2 + HSe- + log_k -16.2 + delta_h -0 kJ +FeSe + FeSe + H+ = Fe+2 + HSe- + log_k -11 + delta_h 2.092 kJ +Ferroselite + FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2 + log_k -18.5959 + delta_h 47.2792 kJ +MnSe + MnSe + H+ = Mn+2 + HSe- + log_k 3.5 + delta_h -98.15 kJ +AlSb + AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+ + log_k 65.6241 + delta_h -0 kJ +ZnSb + ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+ + log_k 11.0138 + delta_h -54.8773 kJ +CdSb + CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2 + log_k -0.3501 + delta_h 22.36 kJ +Cu2Sb:3H2O + Cu2Sb:3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2 + log_k -34.8827 + delta_h 233.237 kJ +Cu3Sb + Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+ + log_k -42.5937 + delta_h 308.131 kJ +#Ag4Sb +# Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ +# log_k -56.1818 +# delta_h -0 kJ +Breithauptite + NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2 + log_k -18.5225 + delta_h 96.0019 kJ +MnSb + MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+ + log_k -2.9099 + delta_h 21.1083 kJ +Mn2Sb + Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+ + log_k 61.0796 + delta_h -0 kJ +USb2 + USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+ + log_k 29.5771 + delta_h -103.56 kJ +U3Sb4 + U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+ + log_k 152.383 + delta_h -986.04 kJ +Mg2Sb3 + Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e- + log_k 74.6838 + delta_h -0 kJ +Ca3Sb2 + Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e- + log_k 142.974 + delta_h -732.744 kJ +NaSb + NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e- + log_k 23.1658 + delta_h -93.45 kJ +Na3Sb + Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e- + log_k 94.4517 + delta_h -432.13 kJ +SeO2 + SeO2 + H2O = HSeO3- + H+ + log_k 0.1246 + delta_h 1.4016 kJ +SeO3 + SeO3 + H2O = SeO4-2 + 2H+ + log_k 21.044 + delta_h -146.377 kJ +Sb2O5 + Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+ + log_k -9.6674 + delta_h -0 kJ +SbO2 + SbO2 + 4H2O = Sb(OH)6- + e- + 2H+ + log_k -27.8241 + delta_h -0 kJ +Sb2O4 + Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3 + log_k 3.4021 + delta_h -68.04 kJ +Sb4O6(cubic) + Sb4O6 + 6H2O = 4Sb(OH)3 + log_k -18.2612 + delta_h 61.1801 kJ +Sb4O6(orth) + Sb4O6 + 6H2O = 4Sb(OH)3 + log_k -17.9012 + delta_h 37.6801 kJ +Sb(OH)3 + Sb(OH)3 = Sb(OH)3 + log_k -7.1099 + delta_h 30.1248 kJ +Senarmontite + Sb2O3 + 3H2O = 2Sb(OH)3 + log_k -12.3654 + delta_h 30.6478 kJ +Valentinite + Sb2O3 + 3H2O = 2Sb(OH)3 + log_k -8.4806 + delta_h 19.0163 kJ +Chalcedony + SiO2 + 2H2O = H4SiO4 + log_k -3.55 + delta_h 19.7 kJ +Cristobalite + SiO2 + 2H2O = H4SiO4 + log_k -3.35 + delta_h 20.006 kJ +Quartz + SiO2 + 2H2O = H4SiO4 + log_k -4 + delta_h 22.36 kJ +SiO2(am-gel) + SiO2 + 2H2O = H4SiO4 + log_k -2.71 + delta_h 14 kJ +SiO2(am-ppt) + SiO2 + 2H2O = H4SiO4 + log_k -2.74 + delta_h 15.15 kJ +SnO + SnO + H2O = Sn(OH)2 + log_k -4.9141 + delta_h -0 kJ +SnO2 + SnO2 + 4H2O = Sn(OH)6-2 + 2H+ + log_k -28.9749 + delta_h -0 kJ +Sn(OH)2 + Sn(OH)2 = Sn(OH)2 + log_k -5.4309 + delta_h -0 kJ +Sn(OH)4 + Sn(OH)4 + 2H2O = Sn(OH)6-2 + 2H+ + log_k -22.2808 + delta_h -0 kJ +H2Sn(OH)6 + H2Sn(OH)6 = Sn(OH)6-2 + 2H+ + log_k -23.5281 + delta_h -0 kJ +Massicot + PbO + 2H+ = Pb+2 + H2O + log_k 12.894 + delta_h -66.848 kJ +Litharge + PbO + 2H+ = Pb+2 + H2O + log_k 12.694 + delta_h -65.501 kJ +PbO:0.3H2O + PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O + log_k 12.98 + delta_h -0 kJ +Plattnerite + PbO2 + 4H+ + 2e- = Pb+2 + 2H2O + log_k 49.6001 + delta_h -296.27 kJ +Pb(OH)2 + Pb(OH)2 + 2H+ = Pb+2 + 2H2O + log_k 8.15 + delta_h -58.5342 kJ +Pb2O(OH)2 + Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O + log_k 26.188 + delta_h -0 kJ +Al(OH)3(am) + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 10.8 + delta_h -111 kJ +Boehmite + AlOOH + 3H+ = Al+3 + 2H2O + log_k 8.578 + delta_h -117.696 kJ +Diaspore + AlOOH + 3H+ = Al+3 + 2H2O + log_k 6.873 + delta_h -103.052 kJ +Gibbsite + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 8.291 + delta_h -95.3952 kJ +Tl2O + Tl2O + 2H+ = 2Tl+ + H2O + log_k 27.0915 + delta_h -96.41 kJ +TlOH + TlOH + H+ = Tl+ + H2O + log_k 12.9186 + delta_h -41.57 kJ +Avicennite + Tl2O3 + 3H2O = 2Tl(OH)3 + log_k -13 + delta_h -0 kJ +Tl(OH)3 + Tl(OH)3 = Tl(OH)3 + log_k -5.441 + delta_h -0 kJ +Zn(OH)2(am) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 12.474 + delta_h -80.62 kJ +Zn(OH)2 + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 12.2 + delta_h -0 kJ +Zn(OH)2(beta) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.754 + delta_h -83.14 kJ +Zn(OH)2(gamma) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.734 + delta_h -0 kJ +Zn(OH)2(epsilon) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.534 + delta_h -81.8 kJ +ZnO(active) + ZnO + 2H+ = Zn+2 + H2O + log_k 11.1884 + delta_h -88.76 kJ +Zincite + ZnO + 2H+ = Zn+2 + H2O + log_k 11.334 + delta_h -89.62 kJ +Cd(OH)2(am) + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.73 + delta_h -86.9017 kJ +Cd(OH)2 + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.644 + delta_h -94.62 kJ +Monteponite + CdO + 2H+ = Cd+2 + H2O + log_k 15.1034 + delta_h -103.4 kJ +Hg2(OH)2 + Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O + log_k 5.2603 + delta_h -0 kJ +Montroydite + HgO + H2O = Hg(OH)2 + log_k -3.64 + delta_h -38.9 kJ +Hg(OH)2 + Hg(OH)2 = Hg(OH)2 + log_k -3.4963 + delta_h -0 kJ +Cuprite + Cu2O + 2H+ = 2Cu+ + H2O + log_k -1.406 + delta_h -124.02 kJ +Cu(OH)2 + Cu(OH)2 + 2H+ = Cu+2 + 2H2O + log_k 8.674 + delta_h -56.42 kJ +Tenorite + CuO + 2H+ = Cu+2 + H2O + log_k 7.644 + delta_h -64.867 kJ +Ag2O + Ag2O + 2H+ = 2Ag+ + H2O + log_k 12.574 + delta_h -45.62 kJ +Ni(OH)2 + Ni(OH)2 + 2H+ = Ni+2 + 2H2O + log_k 12.794 + delta_h -95.96 kJ +Bunsenite + NiO + 2H+ = Ni+2 + H2O + log_k 12.4456 + delta_h -100.13 kJ +CoO + CoO + 2H+ = Co+2 + H2O + log_k 13.5864 + delta_h -106.295 kJ +Co(OH)2 + Co(OH)2 + 2H+ = Co+2 + 2H2O + log_k 13.094 + delta_h -0 kJ +Co(OH)3 + Co(OH)3 + 3H+ = Co+3 + 3H2O + log_k -2.309 + delta_h -92.43 kJ +#Wustite-0.11 +# WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O +# log_k 11.6879 +# delta_h -103.938 kJ +Fe(OH)2 + Fe(OH)2 + 2H+ = Fe+2 + 2H2O + log_k 13.564 + delta_h -0 kJ +Ferrihydrite + Fe(OH)3 + 3H+ = Fe+3 + 3H2O + log_k 3.191 + delta_h -73.374 kJ +Fe3(OH)8 + Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O + log_k 20.222 + delta_h -0 kJ +Goethite + FeOOH + 3H+ = Fe+3 + 2H2O + log_k 0.491 + delta_h -60.5843 kJ +Pyrolusite + MnO2 + 4H+ + 2e- = Mn+2 + 2H2O + log_k 41.38 + delta_h -272 kJ +Birnessite + MnO2 + 4H+ + e- = Mn+3 + 2H2O + log_k 18.091 + delta_h -0 kJ +Nsutite + MnO2 + 4H+ + e- = Mn+3 + 2H2O + log_k 17.504 + delta_h -0 kJ +Pyrochroite + Mn(OH)2 + 2H+ = Mn+2 + 2H2O + log_k 15.194 + delta_h -97.0099 kJ +Manganite + MnOOH + 3H+ + e- = Mn+2 + 2H2O + log_k 25.34 + delta_h -0 kJ +Cr(OH)2 + Cr(OH)2 + 2H+ = Cr+2 + 2H2O + log_k 10.8189 + delta_h -35.6058 kJ +Cr(OH)3(am) + Cr(OH)3 + H+ = Cr(OH)2+ + H2O + log_k -0.75 + delta_h -0 kJ +Cr(OH)3 + Cr(OH)3 + H+ = Cr(OH)2+ + H2O + log_k 1.3355 + delta_h -29.7692 kJ +CrO3 + CrO3 + H2O = CrO4-2 + 2H+ + log_k -3.2105 + delta_h -5.2091 kJ +MoO3 + MoO3 + H2O = MoO4-2 + 2H+ + log_k -8 + delta_h -0 kJ +VO + VO + 2H+ = V+3 + H2O + e- + log_k 14.7563 + delta_h -113.041 kJ +V(OH)3 + V(OH)3 + 3H+ = V+3 + 3H2O + log_k 7.591 + delta_h -0 kJ +VO(OH)2 + VO(OH)2 + 2H+ = VO+2 + 2H2O + log_k 5.1506 + delta_h -0 kJ +Uraninite + UO2 + 4H+ = U+4 + 2H2O + log_k -4.6693 + delta_h -77.86 kJ +UO2(am) + UO2 + 4H+ = U+4 + 2H2O + log_k 0.934 + delta_h -109.746 kJ +UO3 + UO3 + 2H+ = UO2+2 + H2O + log_k 7.7 + delta_h -81.0299 kJ +Gummite + UO3 + 2H+ = UO2+2 + H2O + log_k 7.6718 + delta_h -81.0299 kJ +UO2(OH)2(beta) + UO2(OH)2 + 2H+ = UO2+2 + 2H2O + log_k 5.6116 + delta_h -56.7599 kJ +Schoepite + UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O + log_k 5.994 + delta_h -49.79 kJ +Be(OH)2(am) + Be(OH)2 + 2H+ = Be+2 + 2H2O + log_k 7.194 + delta_h -0 kJ +Be(OH)2(alpha) + Be(OH)2 + 2H+ = Be+2 + 2H2O + log_k 6.894 + delta_h -0 kJ +Be(OH)2(beta) + Be(OH)2 + 2H+ = Be+2 + 2H2O + log_k 6.494 + delta_h -0 kJ +Brucite + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + log_k 16.844 + delta_h -113.996 kJ +Periclase + MgO + 2H+ = Mg+2 + H2O + log_k 21.5841 + delta_h -151.23 kJ +Mg(OH)2(active) + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + log_k 18.794 + delta_h -0 kJ +Lime + CaO + 2H+ = Ca+2 + H2O + log_k 32.6993 + delta_h -193.91 kJ +Portlandite + Ca(OH)2 + 2H+ = Ca+2 + 2H2O + log_k 22.804 + delta_h -128.62 kJ +Ba(OH)2:8H2O + Ba(OH)2:8H2O + 2H+ = Ba+2 + 10H2O + log_k 24.394 + delta_h -54.32 kJ +Cu(SbO3)2 + Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2 + log_k 45.2105 + delta_h -0 kJ +Arsenolite + As2O3 + 3H2O = 2H3AsO3 + log_k -1.38 + delta_h 59.9567 kJ +Claudetite + As2O3 + 3H2O = 2H3AsO3 + log_k -1.5325 + delta_h 55.6054 kJ +As2O5 + As2O5 + 3H2O = 2H3AsO4 + log_k 6.7061 + delta_h -22.64 kJ +Pb2O3 + Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O + log_k 61.04 + delta_h -0 kJ +Minium + Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O + log_k 73.5219 + delta_h -421.874 kJ +Al2O3 + Al2O3 + 6H+ = 2Al+3 + 3H2O + log_k 19.6524 + delta_h -258.59 kJ +Co3O4 + Co3O4 + 8H+ = Co+2 + 2Co+3 + 4H2O + log_k -10.4956 + delta_h -107.5 kJ +CoFe2O4 + CoFe2O4 + 8H+ = Co+2 + 2Fe+3 + 4H2O + log_k -3.5281 + delta_h -158.82 kJ +Magnetite + Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O + log_k 3.4028 + delta_h -208.526 kJ +Hercynite + FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O + log_k 22.893 + delta_h -313.92 kJ +Hematite + Fe2O3 + 6H+ = 2Fe+3 + 3H2O + log_k -1.418 + delta_h -128.987 kJ +Maghemite + Fe2O3 + 6H+ = 2Fe+3 + 3H2O + log_k 6.386 + delta_h -0 kJ +Lepidocrocite + FeOOH + 3H+ = Fe+3 + 2H2O + log_k 1.371 + delta_h -0 kJ +Hausmannite + Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O + log_k 61.03 + delta_h -421 kJ +Bixbyite + Mn2O3 + 6H+ = 2Mn+3 + 3H2O + log_k -0.6445 + delta_h -124.49 kJ +Cr2O3 + Cr2O3 + H2O + 2H+ = 2Cr(OH)2+ + log_k -2.3576 + delta_h -50.731 kJ +#V2O3 +# V2O3 + 3H+ = V+3 + 1.5H2O +# log_k 4.9 +# delta_h -82.5085 kJ +V3O5 + V3O5 + 4H+ = 3VO+2 + 2H2O + 2e- + log_k 1.8361 + delta_h -98.46 kJ +#V2O4 +# V2O4 + 2H+ = VO+2 + H2O +# log_k 4.27 +# delta_h -58.8689 kJ +V4O7 + V4O7 + 6H+ = 4VO+2 + 3H2O + 2e- + log_k 7.1865 + delta_h -163.89 kJ +V6O13 + V6O13 + 2H+ = 6VO2+ + H2O + 4e- + log_k -60.86 + delta_h 271.5 kJ +V2O5 + V2O5 + 2H+ = 2VO2+ + H2O + log_k -1.36 + delta_h 34 kJ +U4O9 + U4O9 + 18H+ + 2e- = 4U+4 + 9H2O + log_k -3.0198 + delta_h -426.87 kJ +U3O8 + U3O8 + 16H+ + 4e- = 3U+4 + 8H2O + log_k 21.0834 + delta_h -485.44 kJ +Spinel + MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O + log_k 36.8476 + delta_h -388.012 kJ +Magnesioferrite + Fe2MgO4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O + log_k 16.8597 + delta_h -278.92 kJ +Natron + Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O + log_k -1.311 + delta_h 65.8771 kJ +Cuprousferrite + CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O + log_k -8.9171 + delta_h -15.89 kJ +Cupricferrite + CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O + log_k 5.9882 + delta_h -210.21 kJ +FeCr2O4 + FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2 + log_k 7.2003 + delta_h -140.4 kJ +MgCr2O4 + MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2 + log_k 16.2007 + delta_h -179.4 kJ +SbF3 + SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F- + log_k -10.2251 + delta_h -6.7279 kJ +PbF2 + PbF2 = Pb+2 + 2F- + log_k -7.44 + delta_h 20 kJ +ZnF2 + ZnF2 = Zn+2 + 2F- + log_k -0.5343 + delta_h -59.69 kJ +CdF2 + CdF2 = Cd+2 + 2F- + log_k -1.2124 + delta_h -46.22 kJ +Hg2F2 + Hg2F2 = Hg2+2 + 2F- + log_k -10.3623 + delta_h -18.486 kJ +CuF + CuF = Cu+ + F- + log_k -4.9056 + delta_h 16.648 kJ +CuF2 + CuF2 = Cu+2 + 2F- + log_k 1.115 + delta_h -66.901 kJ +CuF2:2H2O + CuF2:2H2O = Cu+2 + 2F- + 2H2O + log_k -4.55 + delta_h -15.2716 kJ +AgF:4H2O + AgF:4H2O = Ag+ + F- + 4H2O + log_k 1.0491 + delta_h 15.4202 kJ +CoF2 + CoF2 = Co+2 + 2F- + log_k -1.5969 + delta_h -57.368 kJ +CoF3 + CoF3 = Co+3 + 3F- + log_k -1.4581 + delta_h -123.692 kJ +CrF3 + CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+ + log_k -11.3367 + delta_h -23.3901 kJ +VF4 + VF4 + H2O = VO+2 + 4F- + 2H+ + log_k 14.93 + delta_h -199.117 kJ +UF4 + UF4 = U+4 + 4F- + log_k -29.5371 + delta_h -79.0776 kJ +UF4:2.5H2O + UF4:2.5H2O = U+4 + 4F- + 2.5H2O + log_k -32.7179 + delta_h 24.325 kJ +MgF2 + MgF2 = Mg+2 + 2F- + log_k -8.13 + delta_h -8 kJ +Fluorite + CaF2 = Ca+2 + 2F- + log_k -10.5 + delta_h 8 kJ +SrF2 + SrF2 = Sr+2 + 2F- + log_k -8.58 + delta_h 4 kJ +BaF2 + BaF2 = Ba+2 + 2F- + log_k -5.82 + delta_h 4 kJ +Cryolite + Na3AlF6 = 3Na+ + Al+3 + 6F- + log_k -33.84 + delta_h 38 kJ +SbCl3 + SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+ + log_k 0.5719 + delta_h -35.18 kJ +SnCl2 + SnCl2 + 2H2O = Sn(OH)2 + 2H+ + 2Cl- + log_k -9.2752 + delta_h -0 kJ +Cotunnite + PbCl2 = Pb+2 + 2Cl- + log_k -4.78 + delta_h 26.166 kJ +Matlockite + PbClF = Pb+2 + Cl- + F- + log_k -8.9733 + delta_h 33.19 kJ +Phosgenite + PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 + log_k -19.81 + delta_h -0 kJ +Laurionite + PbOHCl + H+ = Pb+2 + Cl- + H2O + log_k 0.623 + delta_h -0 kJ +Pb2(OH)3Cl + Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- + log_k 8.793 + delta_h -0 kJ +TlCl + TlCl = Tl+ + Cl- + log_k -3.74 + delta_h 41 kJ +ZnCl2 + ZnCl2 = Zn+2 + 2Cl- + log_k 7.05 + delta_h -72.5 kJ +Zn2(OH)3Cl + Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl- + log_k 15.191 + delta_h -0 kJ +Zn5(OH)8Cl2 + Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- + log_k 38.5 + delta_h -0 kJ +CdCl2 + CdCl2 = Cd+2 + 2Cl- + log_k -0.6588 + delta_h -18.58 kJ +CdCl2:1H2O + CdCl2:1H2O = Cd+2 + 2Cl- + H2O + log_k -1.6932 + delta_h -7.47 kJ +CdCl2:2.5H2O + CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O + log_k -1.913 + delta_h 7.2849 kJ +CdOHCl + CdOHCl + H+ = Cd+2 + H2O + Cl- + log_k 3.5373 + delta_h -30.93 kJ +Calomel + Hg2Cl2 = Hg2+2 + 2Cl- + log_k -17.91 + delta_h 92 kJ +HgCl2 + HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+ + log_k -21.2621 + delta_h 107.82 kJ +Nantokite + CuCl = Cu+ + Cl- + log_k -6.73 + delta_h 42.662 kJ +Melanothallite + CuCl2 = Cu+2 + 2Cl- + log_k 6.2572 + delta_h -63.407 kJ +Atacamite + Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- + log_k 7.391 + delta_h -93.43 kJ +Cerargyrite + AgCl = Ag+ + Cl- + log_k -9.75 + delta_h 65.2 kJ +CoCl2 + CoCl2 = Co+2 + 2Cl- + log_k 8.2672 + delta_h -79.815 kJ +CoCl2:6H2O + CoCl2:6H2O = Co+2 + 2Cl- + 6H2O + log_k 2.5365 + delta_h 8.0598 kJ +(Co(NH3)6)Cl3 + (Co(NH3)6)Cl3 + 6H+ = Co+3 + 6NH4+ + 3Cl- + log_k 20.0317 + delta_h -33.1 kJ +(Co(NH3)5OH2)Cl3 + (Co(NH3)5OH2)Cl3 + 5H+ = Co+3 + 5NH4+ + 3Cl- + H2O + log_k 11.7351 + delta_h -25.37 kJ +(Co(NH3)5Cl)Cl2 + (Co(NH3)5Cl)Cl2 + 5H+ = Co+3 + 5NH4+ + 3Cl- + log_k 4.5102 + delta_h -10.74 kJ +Fe(OH)2.7Cl.3 + Fe(OH)2.7Cl.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl- + log_k -3.04 + delta_h -0 kJ +MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O + log_k 2.7151 + delta_h -10.83 kJ +CrCl2 + CrCl2 = Cr+2 + 2Cl- + log_k 14.0917 + delta_h -110.76 kJ +CrCl3 + CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+ + log_k 15.1145 + delta_h -121.08 kJ +VCl2 + VCl2 = V+3 + 2Cl- + e- + log_k 18.8744 + delta_h -141.16 kJ +VCl3 + VCl3 = V+3 + 3Cl- + log_k 23.4326 + delta_h -179.54 kJ +VOCl + VOCl + 2H+ = V+3 + Cl- + H2O + log_k 11.1524 + delta_h -104.91 kJ +VOCl2 + VOCl2 = VO+2 + 2Cl- + log_k 12.7603 + delta_h -117.76 kJ +VO2Cl + VO2Cl = VO2+ + Cl- + log_k 2.8413 + delta_h -40.28 kJ +Halite + NaCl = Na+ + Cl- + log_k 1.6025 + delta_h 3.7 kJ +SbBr3 + SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+ + log_k 0.9689 + delta_h -20.94 kJ +SnBr2 + SnBr2 + 2H2O = Sn(OH)2 + 2H+ + 2Br- + log_k -9.5443 + delta_h -0 kJ +SnBr4 + SnBr4 + 6H2O = Sn(OH)6-2 + 6H+ + 4Br- + log_k -28.8468 + delta_h -0 kJ +PbBr2 + PbBr2 = Pb+2 + 2Br- + log_k -5.3 + delta_h 35.499 kJ +PbBrF + PbBrF = Pb+2 + Br- + F- + log_k -8.49 + delta_h -0 kJ +TlBr + TlBr = Tl+ + Br- + log_k -5.44 + delta_h 54 kJ +ZnBr2:2H2O + ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O + log_k 5.2005 + delta_h -30.67 kJ +CdBr2:4H2O + CdBr2:4H2O = Cd+2 + 2Br- + 4H2O + log_k -2.425 + delta_h 30.5001 kJ +Hg2Br2 + Hg2Br2 = Hg2+2 + 2Br- + log_k -22.25 + delta_h 133 kJ +HgBr2 + HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ + log_k -25.2734 + delta_h 138.492 kJ +CuBr + CuBr = Cu+ + Br- + log_k -8.3 + delta_h 54.86 kJ +Cu2(OH)3Br + Cu2(OH)3Br + 3H+ = 2Cu+2 + 3H2O + Br- + log_k 7.9085 + delta_h -93.43 kJ +Bromyrite + AgBr = Ag+ + Br- + log_k -12.3 + delta_h 84.5 kJ +(Co(NH3)6)Br3 + (Co(NH3)6)Br3 + 6H+ = Co+3 + 6NH4+ + 3Br- + log_k 18.3142 + delta_h -21.1899 kJ +(Co(NH3)5Cl)Br2 + (Co(NH3)5Cl)Br2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2Br- + log_k 5.0295 + delta_h -6.4 kJ +CrBr3 + CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+ + log_k 19.9086 + delta_h -141.323 kJ +AsI3 + AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ + log_k 4.2307 + delta_h 3.15 kJ +SbI3 + SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I- + log_k -0.538 + delta_h 13.5896 kJ +PbI2 + PbI2 = Pb+2 + 2I- + log_k -8.1 + delta_h 62 kJ +TlI + TlI = Tl+ + I- + log_k -7.23 + delta_h 75 kJ +ZnI2 + ZnI2 = Zn+2 + 2I- + log_k 7.3055 + delta_h -58.92 kJ +CdI2 + CdI2 = Cd+2 + 2I- + log_k -3.5389 + delta_h 13.82 kJ +Hg2I2 + Hg2I2 = Hg2+2 + 2I- + log_k -28.34 + delta_h 163 kJ +Coccinite + HgI2 + 2H2O = Hg(OH)2 + 2H+ + 2I- + log_k -34.9525 + delta_h 210.72 kJ +HgI2:2NH3 + HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+ + log_k -16.2293 + delta_h 132.18 kJ +HgI2:6NH3 + HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+ + log_k 33.7335 + delta_h -90.3599 kJ +CuI + CuI = Cu+ + I- + log_k -12 + delta_h 82.69 kJ +Iodyrite + AgI = Ag+ + I- + log_k -16.08 + delta_h 110 kJ +(Co(NH3)6)I3 + (Co(NH3)6)I3 + 6H+ = Co+3 + 6NH4+ + 3I- + log_k 16.5831 + delta_h -9.6999 kJ +(Co(NH3)5Cl)I2 + (Co(NH3)5Cl)I2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2I- + log_k 5.5981 + delta_h 0.66 kJ +CrI3 + CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+ + log_k 20.4767 + delta_h -134.419 kJ +Cerrusite + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 + delta_h 24.79 kJ +Pb2OCO3 + Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2 + log_k -0.5578 + delta_h -40.8199 kJ +Pb3O2CO3 + Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O + log_k 11.02 + delta_h -110.583 kJ +Hydrocerrusite + Pb3(OH)2(CO3)2 + 2H+ = 3Pb+2 + 2H2O + 2CO3-2 + log_k -18.7705 + delta_h -0 kJ +Pb10(OH)6O(CO3)6 + Pb10(OH)6O(CO3)6 + 8H+ = 10Pb+2 + 6CO3-2 + 7H2O + log_k -8.76 + delta_h -0 kJ +Tl2CO3 + Tl2CO3 = 2Tl+ + CO3-2 + log_k -3.8367 + delta_h 35.49 kJ +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + log_k -10 + delta_h -15.84 kJ +ZnCO3:1H2O + ZnCO3:1H2O = Zn+2 + CO3-2 + H2O + log_k -10.26 + delta_h -0 kJ +Otavite + CdCO3 = Cd+2 + CO3-2 + log_k -12 + delta_h -0.55 kJ +Hg2CO3 + Hg2CO3 = Hg2+2 + CO3-2 + log_k -16.05 + delta_h 45.14 kJ +Hg3O2CO3 + Hg3O2CO3 + 4H2O = 3Hg(OH)2 + 2H+ + CO3-2 + log_k -29.682 + delta_h -0 kJ +CuCO3 + CuCO3 = Cu+2 + CO3-2 + log_k -11.5 + delta_h -0 kJ +Malachite + Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2 + log_k -5.306 + delta_h 76.38 kJ +Azurite + Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2 + log_k -16.906 + delta_h -95.22 kJ +Ag2CO3 + Ag2CO3 = 2Ag+ + CO3-2 + log_k -11.09 + delta_h 42.15 kJ +NiCO3 + NiCO3 = Ni+2 + CO3-2 + log_k -6.87 + delta_h -41.589 kJ +CoCO3 + CoCO3 = Co+2 + CO3-2 + log_k -9.98 + delta_h -12.7612 kJ +Siderite + FeCO3 = Fe+2 + CO3-2 + log_k -10.24 + delta_h -16 kJ +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + log_k -10.58 + delta_h -1.88 kJ +Rutherfordine + UO2CO3 = UO2+2 + CO3-2 + log_k -14.5 + delta_h -3.03 kJ +Artinite + MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O + log_k 9.6 + delta_h -120.257 kJ +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O + log_k -8.766 + delta_h -218.447 kJ +Magnesite + MgCO3 = Mg+2 + CO3-2 + log_k -7.46 + delta_h 20 kJ +Nesquehonite + MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O + log_k -4.67 + delta_h -24.2212 kJ +Aragonite + CaCO3 = Ca+2 + CO3-2 + log_k -8.3 + delta_h -12 kJ +Calcite + CaCO3 = Ca+2 + CO3-2 + log_k -8.48 + delta_h -8 kJ +Dolomite(ordered) + CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 + log_k -17.09 + delta_h -39.5 kJ +Dolomite(disordered) + CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 + log_k -16.54 + delta_h -46.4 kJ +Huntite + CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 + log_k -29.968 + delta_h -107.78 kJ +Strontianite + SrCO3 = Sr+2 + CO3-2 + log_k -9.27 + delta_h -0 kJ +Witherite + BaCO3 = Ba+2 + CO3-2 + log_k -8.57 + delta_h 4 kJ +Thermonatrite + Na2CO3:H2O = 2Na+ + CO3-2 + H2O + log_k 0.637 + delta_h -10.4799 kJ +TlNO3 + TlNO3 = Tl+ + NO3- + log_k -1.6127 + delta_h 42.44 kJ +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O + log_k 3.3153 + delta_h 24.5698 kJ +Cu2(OH)3NO3 + Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- + log_k 9.251 + delta_h -72.5924 kJ +(Co(NH3)6)(NO3)3 + (Co(NH3)6)(NO3)3 + 6H+ = Co+3 + 6NH4+ + 3NO3- + log_k 17.9343 + delta_h 1.59 kJ +(Co(NH3)5Cl)(NO3)2 + (Co(NH3)5Cl)(NO3)2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2NO3- + log_k 6.2887 + delta_h 6.4199 kJ +UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2NO3- + log_k 12.1476 + delta_h -83.3999 kJ +UO2(NO3)2:2H2O + UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O + log_k 4.851 + delta_h -25.355 kJ +UO2(NO3)2:3H2O + UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O + log_k 3.39 + delta_h -9.1599 kJ +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O + log_k 2.0464 + delta_h 20.8201 kJ +Pb(BO2)2 + Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 + log_k 6.5192 + delta_h -15.6119 kJ +Zn(BO2)2 + Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 + log_k 8.29 + delta_h -0 kJ +Cd(BO2)2 + Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 + log_k 9.84 + delta_h -0 kJ +Co(BO2)2 + Co(BO2)2 + 2H2O + 2H+ = Co+2 + 2H3BO3 + log_k 27.0703 + delta_h -0 kJ +SnSO4 + SnSO4 + 2H2O = Sn(OH)2 + 2H+ + SO4-2 + log_k -56.9747 + delta_h -0 kJ +Sn(SO4)2 + Sn(SO4)2 + 6H2O = Sn(OH)6-2 + 6H+ + 2SO4-2 + log_k -15.2123 + delta_h -0 kJ +Larnakite + PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O + log_k -0.4344 + delta_h -21.83 kJ +Pb3O2SO4 + Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O + log_k 10.6864 + delta_h -79.14 kJ +Pb4O3SO4 + Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O + log_k 21.8772 + delta_h -136.45 kJ +Anglesite + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 + delta_h 12 kJ +Pb4(OH)6SO4 + Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O + log_k 21.1 + delta_h -0 kJ +AlOHSO4 + AlOHSO4 + H+ = Al+3 + SO4-2 + H2O + log_k -3.23 + delta_h -0 kJ +Al4(OH)10SO4 + Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O + log_k 22.7 + delta_h -0 kJ +Tl2SO4 + Tl2SO4 = 2Tl+ + SO4-2 + log_k -3.7868 + delta_h 33.1799 kJ +Zn2(OH)2SO4 + Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 + log_k 7.5 + delta_h -0 kJ +Zn4(OH)6SO4 + Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ +Zn3O(SO4)2 + Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O + log_k 18.9135 + delta_h -258.08 kJ +Zincosite + ZnSO4 = Zn+2 + SO4-2 + log_k 3.9297 + delta_h -82.586 kJ +ZnSO4:1H2O + ZnSO4:1H2O = Zn+2 + SO4-2 + H2O + log_k -0.638 + delta_h -44.0699 kJ +Bianchite + ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O + log_k -1.765 + delta_h -0.6694 kJ +Goslarite + ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O + log_k -2.0112 + delta_h 14.21 kJ +Cd3(OH)4SO4 + Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 + log_k 22.56 + delta_h -0 kJ +Cd3(OH)2(SO4)2 + Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 + log_k 6.71 + delta_h -0 kJ +Cd4(OH)6SO4 + Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ +CdSO4 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1722 + delta_h -51.98 kJ +CdSO4:1H2O + CdSO4:1H2O = Cd+2 + SO4-2 + H2O + log_k -1.7261 + delta_h -31.5399 kJ +CdSO4:2.67H2O + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O + log_k -1.873 + delta_h -17.9912 kJ +Hg2SO4 + Hg2SO4 = Hg2+2 + SO4-2 + log_k -6.13 + delta_h 5.4 kJ +HgSO4 + HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+ + log_k -9.4189 + delta_h 14.6858 kJ +Cu2SO4 + Cu2SO4 = 2Cu+ + SO4-2 + log_k -1.95 + delta_h -19.079 kJ +Antlerite + Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 + log_k 8.788 + delta_h -0 kJ +Brochantite + Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 + log_k 15.222 + delta_h -202.86 kJ +Langite + Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 + log_k 17.4886 + delta_h -165.55 kJ +CuOCuSO4 + CuOCuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 + log_k 10.3032 + delta_h -137.777 kJ +CuSO4 + CuSO4 = Cu+2 + SO4-2 + log_k 2.9395 + delta_h -73.04 kJ +Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O + log_k -2.64 + delta_h 6.025 kJ +Ag2SO4 + Ag2SO4 = 2Ag+ + SO4-2 + log_k -4.82 + delta_h 17 kJ +Ni4(OH)6SO4 + Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O + log_k 32 + delta_h -0 kJ +Retgersite + NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O + log_k -2.04 + delta_h 4.6024 kJ +Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O + log_k -2.1449 + delta_h 12.1802 kJ +CoSO4 + CoSO4 = Co+2 + SO4-2 + log_k 2.8024 + delta_h -79.277 kJ +CoSO4:6H2O + CoSO4:6H2O = Co+2 + SO4-2 + 6H2O + log_k -2.4726 + delta_h 1.0801 kJ +Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O + log_k -2.209 + delta_h 20.5 kJ +Fe2(SO4)3 + Fe2(SO4)3 = 2Fe+3 + 3SO4-2 + log_k -3.7343 + delta_h -242.028 kJ +H-Jarosite + (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O + log_k -12.1 + delta_h -230.748 kJ +Na-Jarosite + NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -11.2 + delta_h -151.377 kJ +K-Jarosite + KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -14.8 + delta_h -130.875 kJ +MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.5831 + delta_h -64.8401 kJ +Mn2(SO4)3 + Mn2(SO4)3 = 2Mn+3 + 3SO4-2 + log_k -5.711 + delta_h -163.427 kJ +VOSO4 + VOSO4 = VO+2 + SO4-2 + log_k 3.6097 + delta_h -86.7401 kJ +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O + log_k -2.1265 + delta_h 11.5601 kJ +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 + delta_h -7.2 kJ +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O + log_k -4.61 + delta_h 1 kJ +Celestite + SrSO4 = Sr+2 + SO4-2 + log_k -6.62 + delta_h 2 kJ +Barite + BaSO4 = Ba+2 + SO4-2 + log_k -9.98 + delta_h 23 kJ +Mirabilite + Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O + log_k -1.114 + delta_h 79.4416 kJ +Thenardite + Na2SO4 = 2Na+ + SO4-2 + log_k 0.3217 + delta_h -9.121 kJ +K-Alum + KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O + log_k -5.17 + delta_h 30.2085 kJ +Alunite + KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O + log_k -1.4 + delta_h -210 kJ +(NH4)2CrO4 + (NH4)2CrO4 = CrO4-2 + 2NH4+ + log_k 0.4046 + delta_h 9.163 kJ +PbCrO4 + PbCrO4 = Pb+2 + CrO4-2 + log_k -12.6 + delta_h 44.18 kJ +Tl2CrO4 + Tl2CrO4 = 2Tl+ + CrO4-2 + log_k -12.01 + delta_h 74.27 kJ +Hg2CrO4 + Hg2CrO4 = Hg2+2 + CrO4-2 + log_k -8.7 + delta_h -0 kJ +CuCrO4 + CuCrO4 = Cu+2 + CrO4-2 + log_k -5.44 + delta_h -0 kJ +Ag2CrO4 + Ag2CrO4 = 2Ag+ + CrO4-2 + log_k -11.59 + delta_h 62 kJ +MgCrO4 + MgCrO4 = CrO4-2 + Mg+2 + log_k 5.3801 + delta_h -88.9518 kJ +CaCrO4 + CaCrO4 = Ca+2 + CrO4-2 + log_k -2.2657 + delta_h -26.945 kJ +SrCrO4 + SrCrO4 = Sr+2 + CrO4-2 + log_k -4.65 + delta_h -10.1253 kJ +BaCrO4 + BaCrO4 = Ba+2 + CrO4-2 + log_k -9.67 + delta_h 33 kJ +Li2CrO4 + Li2CrO4 = CrO4-2 + 2Li+ + log_k 4.8568 + delta_h -45.2792 kJ +Na2CrO4 + Na2CrO4 = CrO4-2 + 2Na+ + log_k 2.9302 + delta_h -19.6301 kJ +Na2Cr2O7 + Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+ + log_k -9.8953 + delta_h 22.1961 kJ +K2CrO4 + K2CrO4 = CrO4-2 + 2K+ + log_k -0.5134 + delta_h 18.2699 kJ +K2Cr2O7 + K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+ + log_k -17.2424 + delta_h 80.7499 kJ +Hg2SeO3 + Hg2SeO3 + H+ = Hg2+2 + HSeO3- + log_k -4.657 + delta_h -0 kJ +HgSeO3 + HgSeO3 + 2H2O = Hg(OH)2 + H+ + HSeO3- + log_k -12.43 + delta_h -0 kJ +Ag2SeO3 + Ag2SeO3 + H+ = 2Ag+ + HSeO3- + log_k -7.15 + delta_h 39.68 kJ +CuSeO3:2H2O + CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2H2O + log_k 0.5116 + delta_h -36.861 kJ +NiSeO3:2H2O + NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O + log_k 2.8147 + delta_h -31.0034 kJ +CoSeO3 + CoSeO3 + H+ = Co+2 + HSeO3- + log_k 1.32 + delta_h -0 kJ +Fe2(SeO3)3:2H2O + Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O + log_k -20.6262 + delta_h -0 kJ +Fe2(OH)4SeO3 + Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O + log_k 1.5539 + delta_h -0 kJ +MnSeO3 + MnSeO3 + H+ = Mn+2 + HSeO3- + log_k 1.13 + delta_h -0 kJ +MnSeO3:2H2O + MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O + log_k 0.9822 + delta_h 8.4935 kJ +MgSeO3:6H2O + MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6H2O + log_k 3.0554 + delta_h 5.23 kJ +CaSeO3:2H2O + CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O + log_k 2.8139 + delta_h -19.4556 kJ +SrSeO3 + SrSeO3 + H+ = Sr+2 + HSeO3- + log_k 2.3 + delta_h -0 kJ +BaSeO3 + BaSeO3 + H+ = Ba+2 + HSeO3- + log_k 1.83 + delta_h 11.98 kJ +Na2SeO3:5H2O + Na2SeO3:5H2O + H+ = 2Na+ + HSeO3- + 5H2O + log_k 10.3 + delta_h -0 kJ +PbSeO4 + PbSeO4 = Pb+2 + SeO4-2 + log_k -6.84 + delta_h 15 kJ +Tl2SeO4 + Tl2SeO4 = 2Tl+ + SeO4-2 + log_k -4.1 + delta_h 43 kJ +ZnSeO4:6H2O + ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6H2O + log_k -1.52 + delta_h -0 kJ +CdSeO4:2H2O + CdSeO4:2H2O = Cd+2 + SeO4-2 + 2H2O + log_k -1.85 + delta_h -0 kJ +Ag2SeO4 + Ag2SeO4 = 2Ag+ + SeO4-2 + log_k -8.91 + delta_h -43.5 kJ +CuSeO4:5H2O + CuSeO4:5H2O = Cu+2 + SeO4-2 + 5H2O + log_k -2.44 + delta_h -0 kJ +NiSeO4:6H2O + NiSeO4:6H2O = Ni+2 + SeO4-2 + 6H2O + log_k -1.52 + delta_h -0 kJ +CoSeO4:6H2O + CoSeO4:6H2O = Co+2 + SeO4-2 + 6H2O + log_k -1.53 + delta_h -0 kJ +MnSeO4:5H2O + MnSeO4:5H2O = Mn+2 + SeO4-2 + 5H2O + log_k -2.05 + delta_h -0 kJ +UO2SeO4:4H2O + UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4H2O + log_k -2.25 + delta_h -0 kJ +MgSeO4:6H2O + MgSeO4:6H2O = Mg+2 + SeO4-2 + 6H2O + log_k -1.2 + delta_h -0 kJ +CaSeO4:2H2O + CaSeO4:2H2O = Ca+2 + SeO4-2 + 2H2O + log_k -3.02 + delta_h -8.3 kJ +SrSeO4 + SrSeO4 = Sr+2 + SeO4-2 + log_k -4.4 + delta_h 0.4 kJ +BaSeO4 + BaSeO4 = Ba+2 + SeO4-2 + log_k -7.46 + delta_h 22 kJ +BeSeO4:4H2O + BeSeO4:4H2O = Be+2 + SeO4-2 + 4H2O + log_k -2.94 + delta_h -0 kJ +Na2SeO4 + Na2SeO4 = 2Na+ + SeO4-2 + log_k 1.28 + delta_h -0 kJ +K2SeO4 + K2SeO4 = 2K+ + SeO4-2 + log_k -0.73 + delta_h -0 kJ +(NH4)2SeO4 + (NH4)2SeO4 = 2NH4+ + SeO4-2 + log_k 0.45 + delta_h -0 kJ +H2MoO4 + H2MoO4 = MoO4-2 + 2H+ + log_k -12.8765 + delta_h 49 kJ +PbMoO4 + PbMoO4 = Pb+2 + MoO4-2 + log_k -15.62 + delta_h 53.93 kJ +Al2(MoO4)3 + Al2(MoO4)3 = 3MoO4-2 + 2Al+3 + log_k 2.3675 + delta_h -260.8 kJ +Tl2MoO4 + Tl2MoO4 = MoO4-2 + 2Tl+ + log_k -7.9887 + delta_h -0 kJ +ZnMoO4 + ZnMoO4 = MoO4-2 + Zn+2 + log_k -10.1254 + delta_h -10.6901 kJ +CdMoO4 + CdMoO4 = MoO4-2 + Cd+2 + log_k -14.1497 + delta_h 19.48 kJ +CuMoO4 + CuMoO4 = MoO4-2 + Cu+2 + log_k -13.0762 + delta_h 12.2 kJ +Ag2MoO4 + Ag2MoO4 = 2Ag+ + MoO4-2 + log_k -11.55 + delta_h 52.7 kJ +NiMoO4 + NiMoO4 = MoO4-2 + Ni+2 + log_k -11.1421 + delta_h 1.3 kJ +CoMoO4 + CoMoO4 = MoO4-2 + Co+2 + log_k -7.7609 + delta_h -23.3999 kJ +FeMoO4 + FeMoO4 = MoO4-2 + Fe+2 + log_k -10.091 + delta_h -11.1 kJ +BeMoO4 + BeMoO4 = MoO4-2 + Be+2 + log_k -1.7817 + delta_h -56.4 kJ +MgMoO4 + MgMoO4 = Mg+2 + MoO4-2 + log_k -1.85 + delta_h -0 kJ +CaMoO4 + CaMoO4 = Ca+2 + MoO4-2 + log_k -7.95 + delta_h -2 kJ +BaMoO4 + BaMoO4 = MoO4-2 + Ba+2 + log_k -6.9603 + delta_h 10.96 kJ +Li2MoO4 + Li2MoO4 = MoO4-2 + 2Li+ + log_k 2.4416 + delta_h -33.9399 kJ +Na2MoO4 + Na2MoO4 = MoO4-2 + 2Na+ + log_k 1.4901 + delta_h -9.98 kJ +Na2MoO4:2H2O + Na2MoO4:2H2O = MoO4-2 + 2Na+ + 2H2O + log_k 1.224 + delta_h -0 kJ +Na2Mo2O7 + Na2Mo2O7 + H2O = 2MoO4-2 + 2Na+ + 2H+ + log_k -16.5966 + delta_h 56.2502 kJ +K2MoO4 + K2MoO4 = MoO4-2 + 2K+ + log_k 3.2619 + delta_h -3.38 kJ +PbHPO4 + PbHPO4 = Pb+2 + H+ + PO4-3 + log_k -23.805 + delta_h -0 kJ +Pb3(PO4)2 + Pb3(PO4)2 = 3Pb+2 + 2PO4-3 + log_k -43.53 + delta_h -0 kJ +Pyromorphite + Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- + log_k -84.43 + delta_h -0 kJ +Hydroxylpyromorphite + Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O + log_k -62.79 + delta_h -0 kJ +Plumbgummite + PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O + log_k -32.79 + delta_h -0 kJ +Hinsdalite + PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O + log_k -2.5 + delta_h -0 kJ +Tsumebite + Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O + log_k -9.79 + delta_h -0 kJ +Zn3(PO4)2:4H2O + Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O + log_k -35.42 + delta_h -0 kJ +Cd3(PO4)2 + Cd3(PO4)2 = 3Cd+2 + 2PO4-3 + log_k -32.6 + delta_h -0 kJ +Hg2HPO4 + Hg2HPO4 = Hg2+2 + H+ + PO4-3 + log_k -24.775 + delta_h -0 kJ +Cu3(PO4)2 + Cu3(PO4)2 = 3Cu+2 + 2PO4-3 + log_k -36.85 + delta_h -0 kJ +Cu3(PO4)2:3H2O + Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O + log_k -35.12 + delta_h -0 kJ +Ag3PO4 + Ag3PO4 = 3Ag+ + PO4-3 + log_k -17.59 + delta_h -0 kJ +Ni3(PO4)2 + Ni3(PO4)2 = 3Ni+2 + 2PO4-3 + log_k -31.3 + delta_h -0 kJ +CoHPO4 + CoHPO4 = Co+2 + PO4-3 + H+ + log_k -19.0607 + delta_h -0 kJ +Co3(PO4)2 + Co3(PO4)2 = 3Co+2 + 2PO4-3 + log_k -34.6877 + delta_h -0 kJ +Vivianite + Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O + log_k -36 + delta_h -0 kJ +Strengite + FePO4:2H2O = Fe+3 + PO4-3 + 2H2O + log_k -26.4 + delta_h -9.3601 kJ +Mn3(PO4)2 + Mn3(PO4)2 = 3Mn+2 + 2PO4-3 + log_k -23.827 + delta_h 8.8701 kJ +MnHPO4 + MnHPO4 = Mn+2 + PO4-3 + H+ + log_k -25.4 + delta_h -0 kJ +(VO)3(PO4)2 + (VO)3(PO4)2 = 3VO+2 + 2PO4-3 + log_k -25.1 + delta_h -0 kJ +Mg3(PO4)2 + Mg3(PO4)2 = 3Mg+2 + 2PO4-3 + log_k -23.28 + delta_h -0 kJ +MgHPO4:3H2O + MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3H2O + log_k -18.175 + delta_h -0 kJ +FCO3Apatite + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- + log_k -114.4 + delta_h 164.808 kJ +Hydroxylapatite + Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O + log_k -44.333 + delta_h -0 kJ +CaHPO4:2H2O + CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2H2O + log_k -18.995 + delta_h 23 kJ +CaHPO4 + CaHPO4 = Ca+2 + H+ + PO4-3 + log_k -19.275 + delta_h 31 kJ +Ca3(PO4)2(beta) + Ca3(PO4)2 = 3Ca+2 + 2PO4-3 + log_k -28.92 + delta_h 54 kJ +Ca4H(PO4)3:3H2O + Ca4H(PO4)3:3H2O = 4Ca+2 + H+ + 3PO4-3 + 3H2O + log_k -47.08 + delta_h -0 kJ +SrHPO4 + SrHPO4 = Sr+2 + H+ + PO4-3 + log_k -19.295 + delta_h -0 kJ +BaHPO4 + BaHPO4 = Ba+2 + H+ + PO4-3 + log_k -19.775 + delta_h -0 kJ +U(HPO4)2:4H2O + U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O + log_k -51.584 + delta_h 16.0666 kJ +(UO2)3(PO4)2 + (UO2)3(PO4)2 = 3UO2+2 + 2PO4-3 + log_k -49.4 + delta_h 397.062 kJ +UO2HPO4 + UO2HPO4 = UO2+2 + H+ + PO4-3 + log_k -24.225 + delta_h -0 kJ +Uramphite + (NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3 + log_k -51.749 + delta_h 40.5848 kJ +Przhevalskite + Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3 + log_k -44.365 + delta_h -46.024 kJ +Torbernite + Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3 + log_k -45.279 + delta_h -66.5256 kJ +Bassetite + Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3 + log_k -44.485 + delta_h -83.2616 kJ +Saleeite + Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3 + log_k -43.646 + delta_h -84.4331 kJ +Ningyoite + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O + log_k -53.906 + delta_h -9.4977 kJ +H-Autunite + H2(UO2)2(PO4)2 = 2UO2+2 + 2H+ + 2PO4-3 + log_k -47.931 + delta_h -15.0624 kJ +Autunite + Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3 + log_k -43.927 + delta_h -59.9986 kJ +Sr-Autunite + Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3 + log_k -44.457 + delta_h -54.6012 kJ +Na-Autunite + Na2(UO2)2(PO4)2 = 2UO2+2 + 2Na+ + 2PO4-3 + log_k -47.409 + delta_h -1.9246 kJ +K-Autunite + K2(UO2)2(PO4)2 = 2UO2+2 + 2K+ + 2PO4-3 + log_k -48.244 + delta_h 24.5182 kJ +Uranocircite + Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3 + log_k -44.631 + delta_h -42.2584 kJ +Pb3(AsO4)2 + Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4 + log_k 5.8 + delta_h -0 kJ +AlAsO4:2H2O + AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O + log_k 4.8 + delta_h -0 kJ +Zn3(AsO4)2:2.5H2O + Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O + log_k 13.65 + delta_h -0 kJ +Cu3(AsO4)2:2H2O + Cu3(AsO4)2:2H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 2H2O + log_k 6.1 + delta_h -0 kJ +Ag3AsO3 + Ag3AsO3 + 3H+ = 3Ag+ + H3AsO3 + log_k 2.1573 + delta_h -0 kJ +Ag3AsO4 + Ag3AsO4 + 3H+ = 3Ag+ + H3AsO4 + log_k -2.7867 + delta_h -0 kJ +Ni3(AsO4)2:8H2O + Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O + log_k 15.7 + delta_h -0 kJ +Co3(AsO4)2 + Co3(AsO4)2 + 6H+ = 3Co+2 + 2H3AsO4 + log_k 13.0341 + delta_h -0 kJ +FeAsO4:2H2O + FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O + log_k 0.4 + delta_h -0 kJ +Mn3(AsO4)2:8H2O + Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O + log_k 12.5 + delta_h -0 kJ +Ca3(AsO4)2:4H2O + Ca3(AsO4)2:4H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 4H2O + log_k 22.3 + delta_h -0 kJ +Ba3(AsO4)2 + Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4 + log_k -8.91 + delta_h 11.0458 kJ +#NH4VO3 +# NH4VO3 + 2H+ = 2VO2+ + H2O +# log_k 3.8 +# delta_h 30 kJ +Pb3(VO4)2 + Pb3(VO4)2 + 8H+ = 3Pb+2 + 2VO2+ + 4H2O + log_k 6.14 + delta_h -72.6342 kJ +Pb2V2O7 + Pb2V2O7 + 6H+ = 2Pb+2 + 2VO2+ + 3H2O + log_k -1.9 + delta_h -26.945 kJ +AgVO3 + AgVO3 + 2H+ = Ag+ + VO2+ + H2O + log_k 0.77 + delta_h -0 kJ +Ag2HVO4 + Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O + log_k 1.48 + delta_h -0 kJ +Ag3H2VO5 + Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O + log_k 5.18 + delta_h -0 kJ +Fe(VO3)2 + Fe(VO3)2 + 4H+ = Fe+2 + 2VO2+ + 2H2O + log_k -3.72 + delta_h -61.6722 kJ +Mn(VO3)2 + Mn(VO3)2 + 4H+ = Mn+2 + 2VO2+ + 2H2O + log_k 4.9 + delta_h -92.4664 kJ +Mg(VO3)2 + Mg(VO3)2 + 4H+ = Mg+2 + 2VO2+ + 2H2O + log_k 11.28 + delta_h -136.649 kJ +Mg2V2O7 + Mg2V2O7 + 6H+ = 2Mg+2 + 2VO2+ + 3H2O + log_k 26.36 + delta_h -255.224 kJ +Carnotite + KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O + log_k 0.23 + delta_h -36.4008 kJ +Tyuyamunite + Ca(UO2)2(VO4)2 + 8H+ = Ca+2 + 2UO2+2 + 2VO2+ + 4H2O + log_k 4.08 + delta_h -153.134 kJ +Ca(VO3)2 + Ca(VO3)2 + 4H+ = Ca+2 + 2VO2+ + 2H2O + log_k 5.66 + delta_h -84.7678 kJ +Ca3(VO4)2 + Ca3(VO4)2 + 8H+ = 3Ca+2 + 2VO2+ + 4H2O + log_k 38.96 + delta_h -293.466 kJ +Ca2V2O7 + Ca2V2O7 + 6H+ = 2Ca+2 + 2VO2+ + 3H2O + log_k 17.5 + delta_h -159.494 kJ +Ca3(VO4)2:4H2O + Ca3(VO4)2:4H2O + 8H+ = 3Ca+2 + 2VO2+ + 8H2O + log_k 39.86 + delta_h -0 kJ +Ca2V2O7:2H2O + Ca2V2O7:2H2O + 6H+ = 2Ca+2 + 2VO2+ + 5H2O + log_k 21.552 + delta_h -0 kJ +Ba3(VO4)2:4H2O + Ba3(VO4)2:4H2O + 8H+ = 3Ba+2 + 2VO2+ + 8H2O + log_k 32.94 + delta_h -0 kJ +Ba2V2O7:2H2O + Ba2V2O7:2H2O + 6H+ = 2Ba+2 + 2VO2+ + 5H2O + log_k 15.872 + delta_h -0 kJ +NaVO3 + NaVO3 + 2H+ = Na+ + VO2+ + H2O + log_k 3.8582 + delta_h -30.1799 kJ +Na3VO4 + Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O + log_k 36.6812 + delta_h -184.61 kJ +Na4V2O7 + Na4V2O7 + 6H+ = 4Na+ + 2VO2+ + 3H2O + log_k 37.4 + delta_h -201.083 kJ +Halloysite + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O + log_k 9.5749 + delta_h -181.43 kJ +Kaolinite + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O + log_k 7.435 + delta_h -148 kJ +Greenalite + Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O + log_k 20.81 + delta_h -0 kJ +Chrysotile + Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O + log_k 32.2 + delta_h -196 kJ +Sepiolite + Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 2Mg+2 + 3H4SiO4 + log_k 15.76 + delta_h -114.089 kJ +Sepiolite(A) + Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4 + log_k 18.78 + delta_h -0 kJ +PHASES +O2(g) + O2 + 4H+ + 4e- = 2H2O + log_k 83.0894 + delta_h -571.66 kJ +CH4(g) + CH4 + 3H2O = CO3-2 + 8e- + 10H+ + log_k -41.0452 + delta_h 257.133 kJ +CO2(g) + CO2 + H2O = 2H+ + CO3-2 + log_k -18.147 + delta_h 4.06 kJ +H2S(g) + H2S = H+ + HS- + log_k -8.01 + delta_h -0 kJ +H2Se(g) + H2Se = HSe- + H+ + log_k -4.96 + delta_h -15.3 kJ +Hg(g) + Hg = 0.5Hg2+2 + e- + log_k -7.8733 + delta_h 22.055 kJ +Hg2(g) + Hg2 = Hg2+2 + 2e- + log_k -14.9554 + delta_h 58.07 kJ +Hg(CH3)2(g) + Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+ + log_k -73.7066 + delta_h 481.99 kJ +HgF(g) + HgF = 0.5Hg2+2 + F- + log_k 32.6756 + delta_h -254.844 kJ +HgF2(g) + HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+ + log_k 12.5652 + delta_h -165.186 kJ +HgCl(g) + HgCl = 0.5Hg2+2 + Cl- + log_k 19.4966 + delta_h -162.095 kJ +HgBr(g) + HgBr = 0.5Hg2+2 + Br- + log_k 16.7566 + delta_h -142.157 kJ +HgBr2(g) + HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ + log_k -18.3881 + delta_h 54.494 kJ +HgI(g) + HgI = 0.5Hg2+2 + I- + log_k 11.3322 + delta_h -106.815 kJ +HgI2(g) + HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+ + log_k -27.2259 + delta_h 114.429 kJ +# +# +SURFACE_MASTER_SPECIES + Goe_uni Goe_uniOH-0.5 # =FeO site on goethite + Goe_tri Goe_triO-0.5 # =Fe3O site on goethite + Hfocd_uni Hfocd_uniOH-0.5 # =FeO site on HFO + Hfocd_tri Hfocd_triO-0.5 # =Fe3O site on HFO +SURFACE_SPECIES +# +# Goethite +# + Goe_triO-0.5 = Goe_triO-0.5 + -cd_music 0 0 0 0 0 + log_k 0 + Goe_triO-0.5 + H+ = Goe_triOH+0.5 + -cd_music 1 0 0 0 0 + log_k 9.20 + Goe_uniOH-0.5 = Goe_uniOH-0.5 + -cd_music 0 0 0 0 0 + log_k 0 + Goe_uniOH-0.5 + H+ = Goe_uniOH2+0.5 + -cd_music 1 0 0 0 0 + log_k 9.20 +# Na+ + Goe_triO-0.5 + Na+ = Goe_triONa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 + Goe_uniOH-0.5 + Na+ = Goe_uniOHNa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 +# K+ + Goe_triO-0.5 + K+ = Goe_triOK+0.5 + -cd_music 0 1 0 0 0 + log_k -1.71 + Goe_uniOH-0.5 + K+ = Goe_uniOHK+0.5 + -cd_music 0 1 0 0 0 + log_k -1.71 +# Cl- + Goe_uniOH-0.5 + H+ + Cl- = Goe_uniOH2Cl-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.76 + Goe_triO-0.5 + H+ + Cl- = Goe_triOHCl-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.76 +# NO3- + Goe_triO-0.5 + H+ + NO3- = Goe_triOHNO3-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.52 + Goe_uniOH-0.5 + H+ + NO3- = Goe_uniOH2NO3-0.5 + log_k 8.52 + -cd_music 1 -1 0 0 0 +# Ca+2 + Goe_triO-0.5 + Ca+2 = Goe_triOCa+1.5 + log_k 3.00 + -cd_music 0.0 2.0 0 0 0 + Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5 + log_k 3.00 + -cd_music 0.0 2.0 0 0 0 + Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5 + log_k 3.65 + -cd_music 0.32 1.68 0 0 0 + Goe_uniOH-0.5 + Ca+2 + H2O = Goe_uniOHCaOH+0.5 + H+ + log_k -9.25 + -cd_music 0.32 0.68 0 0 0 +# Mg+2 + 2Goe_uniOH-0.5 + Mg+2 = (Goe_uniOH)2Mg+ + log_k 4.90 + -cd_music 0.71 1.29 0 0 0 + 2Goe_uniOH-0.5 + Mg+2 + H2O = (Goe_uniOH)2MgOH + H+ + log_k -6.47 + -cd_music 0.71 0.29 0 0 0 +# CO3-2 + 2Goe_uniOH-0.5 + 2H+ + CO3-2 = (Goe_uniO)2CO- + 2H2O + log_k 22.33 + -cd_music 0.68 -0.68 0 0 0 +# PO4-3 + Goe_uniOH-0.5 + 2H+ + PO4-3 = Goe_uniOPO2OH-1.5 + H2O + log_k 27.65 + -cd_music 0.28 -1.28 0 0 0 + 2Goe_uniOH-0.5 + 2H+ + PO4-3 = (Goe_uniO)2PO2-2 + 2H2O + log_k 29.77 + -cd_music 0.46 -1.46 0 0 0 +# H3AsO3 + Goe_uniOH-0.5 + H3AsO3 = Goe_uniOAs(OH)2-0.5 + H2O + log_k 4.33 # Stachowicz et al 2006 + -cd_music 0.16 -0.16 0 0 0 + 2Goe_uniOH-0.5 + H3AsO3 = (Goe_uniO)2AsOH- + 2H2O + log_k 6.99 # Stachowicz et al 2006 + -cd_music 0.34 -0.34 0 0 0 +# AsO4-3 + Goe_uniOH-0.5 + 2H+ + AsO4-3 = Goe_uniOAsO2OH-1.5 + H2O + log_k 25.88 + -cd_music 0.30 -1.30 0 0 0 + 2Goe_uniOH-0.5 + 2H+ + AsO4-3 = (Goe_uniO)2AsO2-2 + 2H2O + log_k 29.41 + -cd_music 0.47 -1.47 0 0 0 + 2Goe_uniOH-0.5 + 3H+ + AsO4-3 = (Goe_uniO)2AsOOH- + 2H2O + log_k 33.72 + -cd_music 0.58 -0.58 0 0 0 +# H3BO3 + Goe_uniOH-0.5 + H3BO3 = Goe_uniOBH2O2-0.5 + H2O + log_k 1.99 + -cd_music 0.16 -0.16 0 0 0 + Goe_uniOH-0.5 + H3BO3 = Goe_uniOH3BO3-1.5 + H+ + log_k -8.31 + -cd_music 0.16 -0.16 0 0 0 +# CrO4-2 + Goe_uniOH-0.5 + H+ + CrO4-2 = Goe_uniOCrO3-1.5 + H2O + log_k 12.45 + -cd_music 0.5 -1.5 0 0 0 +# MoO4-2 + Goe_uniOH-0.5 + 2H+ + MoO4-2 + H2O = Goe_uniOMo(OH)5-0.5 + log_k 18.25 + -cd_music 0.5 -0.5 0 0 0 # RH99 + Goe_uniOH-0.5 + H+ + MoO4-2 = Goe_uniOMoO3-1.5 + H2O + log_k 12.28 + -cd_music 0.5 -1.5 0 0 0 # RH99 +# SO4-2 + Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniSO4-1.5 + H2O + log_k 9.21 + -cd_music 0.65 -1.65 0 0 0 # RH99 + 2Goe_uniOH-0.5 + 2H+ +SO4-2 = Goe_uni2SO4- + 2H2O + log_k 19.01 + -cd_music 1.5 -0.5 0 0 0 + Goe_uniOH-0.5 + 2H+ + SO4-2 = Goe_uniSO4H-0.5 + H2O + log_k 3.97 + -cd_music 1.5 -0.5 0 0 0 # RH99 + 2Goe_uniOH-0.5 + 3H+ +SO4-2 = Goe_uni2SO4H + 2H2O + log_k 19.00 + -cd_music 1 0 0 0 0 +# Sb(OH)3 + Goe_uniOH-0.5 + Sb(OH)3 = Goe_uniOSb(OH)2-0.5 + H2O + log_k 15.55 + -cd_music 0.16 -0.16 0 0 0 + 2Goe_uniOH-0.5 + Sb(OH)3 = Goe_uni2O2Sb(OH)- + 2H2O + log_k 25.22 + -cd_music 0.34 -0.34 0 0 0 +# Sb(OH)6- + Goe_uniOH-0.5 + Sb(OH)6- = Goe_uniOSb(OH)5-1.5 + H2O + log_k 6.66 + -cd_music 0.84 -1.83 0 0 0 + 2Goe_uniOH-0.5 + Sb(OH)6- = Goe_uni2O2Sb(OH)4-2 + 2H2O + log_k -7.80 + -cd_music 1.67 -2.66 0 0 0 +# HSeO3- + 2Goe_uniOH-0.5 + H+ + HSeO3- = Goe_uni2SeO3- + 2H2O + log_k 4.33 + -cd_music 0.72 -0.72 0 0 0 + 2Goe_uniOH-0.5 + 2H+ + HSeO3- = Goe_uni2HSeO3 + 2H2O + log_k 9.46 + -cd_music 1.03 -0.03 0 0 0 + Goe_uniOH-0.5 + H+ + HSeO3- = Goe_uniSeO3H-0.5 + H2O + log_k 6.85 + -cd_music 0.43 -0.43 0 0 0 + Goe_uniOH-0.5 + HSeO3- = Goe_uniSeO3-1.5 + H2O + log_k 2.29 + -cd_music 0.20 -1.20 0 0 0 +# SeO4-2 + Goe_uniOH-0.5 + H+ + SeO4-2 = Goe_uniSeO4-1.5 + H2O + log_k 10.48 + -cd_music 0.50 -1.50 0 0 0 + 2Goe_uniOH-0.5 + SeO4-2 + 2H+ = Goe_uni2SeO4- + 2H2O + log_k -5.84 + -cd_music 1. -1. 0 0 0 + Goe_uniOH-0.5 + 2H+ + SeO4-2 = Goe_uniOH2SeO4H-0.5 + log_k -2.19 + -cd_music 0.50 -0.50 0 0 0 +# +# HFO +# + Hfocd_triO-0.5 = Hfocd_triO-0.5 + -cd_music 0 0 0 0 0 + log_k 0 + Hfocd_triO-0.5 + H+ = Hfocd_triOH+0.5 + -cd_music 1 0 0 0 0 + log_k 9.20 + Hfocd_uniOH-0.5 = Hfocd_uniOH-0.5 + -cd_music 0 0 0 0 0 + log_k 0 + Hfocd_uniOH-0.5 + H+ = Hfocd_uniOH2+0.5 + -cd_music 1 0 0 0 0 + log_k 9.20 +# Na+ + Hfocd_triO-0.5 + Na+ = Hfocd_triONa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 + Hfocd_uniOH-0.5 + Na+ = Hfocd_uniOHNa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 +# K+ + Hfocd_triO-0.5 + K+ = Hfocd_triOK+0.5 + -cd_music 0 1 0 0 0 + log_k -1.71 + Hfocd_uniOH-0.5 + K+ = Hfocd_uniOHK+0.5 + -cd_music 0 1 0 0 0 + log_k 1.71 +# Cl- + Hfocd_triO-0.5 + H+ + Cl- = Hfocd_triOHCl-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.76 + Hfocd_uniOH-0.5 + H+ + Cl- = Hfocd_uniOH2Cl-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.76 +# NO3- + Hfocd_triO-0.5 + H+ + NO3- = Hfocd_triOHNO3-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.52 + Hfocd_uniOH-0.5 + H+ + NO3- = Hfocd_uniOH2NO3-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.52 +# Ca+2 + Hfocd_triO-0.5 + Ca+2 = Hfocd_triOCa+1.5 + log_k 3.00 + -cd_music 0.0 2.0 0 0 0 + Hfocd_uniOH-0.5 + Ca+2 = Hfocd_uniOHCa+1.5 + log_k 3.00 + -cd_music 0.0 2.0 0 0 0 + Hfocd_uniOH-0.5 + Ca+2 = Hfocd_uniOHCa+1.5 + log_k 3.65 + -cd_music 0.32 1.68 0 0 0 + Hfocd_uniOH-0.5 + Ca+2 + H2O = Hfocd_uniOHCaOH+0.5 + H+ + log_k -9.25 + -cd_music 0.32 1.68 0 0 0 +# Mg+2 + 2Hfocd_uniOH-0.5 + Mg+2 = (Hfocd_uniOH)2Mg+ + log_k 4.90 + -cd_music 0.71 1.29 0 0 0 + 2Hfocd_uniOH-0.5 + Mg+2 + H2O = (Hfocd_uniOH)2MgOH + H+ + log_k -6.47 + -cd_music 0.71 1.29 0 0 0 +# CO3-2 + 2Hfocd_uniOH-0.5 + 2H+ + CO3-2 = (Hfocd_uniO)2CO- + 2H2O + log_k 22.33 + -cd_music 0.68 -0.68 0 0 0 +# H3AsO3 + Hfocd_uniOH-0.5 + H3AsO3 = Hfocd_uniOAs(OH)2-0.5 + H2O + log_k 5.31 + -cd_music 0.16 -0.16 0 0 0 + + 2Hfocd_uniOH-0.5 + H3AsO3 = (Hfocd_uniO)2AsOH- + 2H2O + log_k 5.89 + -cd_music 0.34 -0.34 0 0 0 +# AsO4-3 + Hfocd_uniOH-0.5 + 2H+ + AsO4-3 = Hfocd_uniOAsO2OH-1.5 + H2O + log_k 25.83 + -cd_music 0.30 -1.30 0 0 0 + 2Hfocd_uniOH-0.5 + 2H+ + AsO4-3 = (Hfocd_uniO)2AsO2-2 + 2H2O + log_k 28.11 + -cd_music 0.47 -1.47 0 0 0 + 2Hfocd_uniOH-0.5 + 3H+ + AsO4-3 = (Hfocd_uniO)2AsOOH- + 2H2O + log_k 33.41 + -cd_music 0.58 -0.58 0 0 0 +# H3BO3 + Hfocd_uniOH-0.5 + H3BO3 = Hfocd_uniOBH2O2-0.5 + H2O + log_k 1.92 + -cd_music 0.16 -0.16 0 0 0 + Hfocd_uniOH-0.5 + H3BO3 = Hfocd_uniOH3BO3-1.5 + H+ + log_k -8.10 + -cd_music 0.16 -0.16 0 0 0 +# CrO4-2 + Hfocd_uniOH-0.5 + H+ + CrO4-2 = Hfocd_uniOCrO3-1.5 + H2O + log_k 11.11 + -cd_music 0.5 -1.5 0 0 0 +# MoO4-2 + Hfocd_uniOH-0.5 + 2H+ + MoO4-2 + H2O = Hfocd_uniOMo(OH)5-0.5 + log_k 14.94 + -cd_music 0.5 -0.5 0 0 0 # RH99 + Hfocd_uniOH-0.5 + H+ + MoO4-2 = Hfocd_uniOMoO3-1.5 + H2O + log_k 11.38 + -cd_music 0.5 -1.5 0 0 0 # RH99 +# SO4-2 + Hfocd_uniOH-0.5 + H+ + SO4-2 = Hfocd_uniSO4-1.5 + H2O + log_k 2.77 + -cd_music 0.65 -1.65 0 0 0 # RH99 + 2Hfocd_uniOH-0.5 + 2H+ +SO4-2 = Hfocd_uni2SO4- + 2H2O + log_k 0.20 + -cd_music 1.5 -0.5 0 0 0 + Hfocd_uniOH-0.5 + 2H+ + SO4-2 = Hfocd_uniSO4H-0.5 + H2O + log_k 4.12 + -cd_music 1.5 -0.5 0 0 0 # RH99 + 2Hfocd_uniOH-0.5 + 3H+ +SO4-2 = Hfocd_uni2SO4H + 2H2O + log_k 17.68 + -cd_music 1 0 0 0 0 +# Sb(OH)6- + Hfocd_uniOH-0.5 + Sb(OH)6- = Hfocd_uniOSb(OH)5-1.5 + H2O + log_k 9.75 + -cd_music 0.84 -1.83 0 0 0 + 2Hfocd_uniOH-0.5 + Sb(OH)6- = Hfocd_uni2O2Sb(OH)4-2 + 2H2O + log_k -0.21 + -cd_music 1.67 -2.66 0 0 0 +# HSeO3- + 2Hfocd_uniOH-0.5 + H+ + HSeO3- = Hfocd_uni2SeO3- + 2H2O + log_k 9.61 + -cd_music 0.72 -0.72 0 0 0 + 2Hfocd_uniOH-0.5 + 2H+ + HSeO3- = Hfocd_uni2HSeO3 + 2H2O + log_k 15.15 + -cd_music 1.03 -0.03 0 0 0 + Hfocd_uniOH-0.5 + H+ + HSeO3- = Hfocd_uniSeO3H-0.5 + H2O + log_k 5.00 + -cd_music 0.43 -0.43 0 0 0 + Hfocd_uniOH-0.5 + HSeO3- = Hfocd_uniSeO3-1.5 + H2O + log_k 5.00 + -cd_music 0.20 -1.20 0 0 0 +# SeO4-2 + Hfocd_uniOH-0.5 + H+ + SeO4-2 = Hfocd_uniSeO4-1.5 + H2O + log_k 11.57 + -cd_music 0.50 -1.50 0 0 0 + 2Hfocd_uniOH-0.5 + SeO4-2 + 2H+ = Hfocd_uni2SeO4- + 2H2O + log_k 4.04 + -cd_music 1. -1. 0 0 0 + Hfocd_uniOH-0.5 + 2H+ + SeO4-2 = Hfocd_uniOH2SeO4H-0.5 + log_k 3.76 + -cd_music 0.50 -0.50 0 0 0 +# VO2+ + 2Hfocd_uniOH-0.5 + VO2+ = Hfocd_uni2O2VO + H2O + log_k 18.15 + -cd_music 1.50 -0.50 0 0 0 +END + + diff --git a/SIT/ThermoChimie7d_sit_JUNE_2011.dat b/SIT/ThermoChimie7d_sit_JUNE_2011.dat new file mode 100644 index 00000000..a0be86d5 --- /dev/null +++ b/SIT/ThermoChimie7d_sit_JUNE_2011.dat @@ -0,0 +1,14398 @@ +# +# Update note: ThermoChimie v.7.d June 2011. +# The database contains modifications related to SIT approach: +# -elimination of weak complexes: NaCl, Na(OH), Na(NO3), Na(SO4)-, +# KCl, K(OH), K(NO3), K(SO4)-, CaCl+, CaCl2, Ca(NO3)+, Ca(NO3)2, BaCl+ +# -update of SIT interaction coefficients +# +# --------------------------------------------------------------- +# This database corresponds to the PHREEQCi version of the +# ThermoChimie v.7.c (December 2010), +# developed by Amphos 21, BRGM and HydrAsa for +# ANDRA, the French National Radioactive Waste Management Agency.The +# data selection process includes a compilation of the thermodynamic +# data reported in previous databases such as SUPCRT92, NBS (Wagman, +# D.D., Evans, W.H., Parker, V.B., Schumm, R.H., Halow, I., Bailey, +# S.M.,Churney, K.L., Nuttall, R.L., (1982), The NBS tables of +# chemical thermodynamic properties, selected values for inorganic +# and c1 and c2 organic substances in SI units. J. Phys. Chem. Ref. +# Data, V. 11, supp. 2, 392p), USGS Database (Robie R.A., and +# Hemingway B.S., 1995. Thermodynamic properties of minerals and +# related substances at 298.15 K and 1 Bar (105 Pascals) pressure +# and at higher temperatures. U.S. Geol. Survey Bull., 2131, 461 p) +# for major elements and the IAEA (Fuger J., Oetting F.L. The +# Chemical thermodynamics of actinide elements and compounds: Part +# I. The actinide aqueous ions, IAEA Vienna, 1976, 65pp.). Special +# review efforts are focused on elements of interest for radioactive +# waste management: Rb; Cs; Ba; Ra; B; Sn; Pb; Sb; Se; Zr; Hf; Nb; +# Mo; Mn; Tc; Fe; Co; Ni; Pd; Ag; Cd; Sm; Eu; Ho; Th; Pa; U; Np; Pu; +# Am; Cm; (Main data sources for U, Np, Pu, Am, Se, Ni and Zr and +# auxiliary species are the OECD NEA TDB Project compilations. The +# specific ionic theory for activity corrections has been used in +# the derivation of the stability constants when possible. +# +# Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, +# A.B., Nguyen-Trung, C., Wanner, H. (1992): Chemical Thermodynamics +# 1; Chemical Thermodynamics of Uranium. NEA OECD, Elsevier; +# +# Lemire, R.J., Fuger, J., Nitsche, H., Potter, P., Rand, M.H., +# Rydberg, J., Spahiu, K., Sullivan, J.C., Ullman, W.J., Vitorge, P., +# Wanner, H. (2001) Chemical Thermodynamics 4. Chemical +# thermodynamics of neptunium and plutonium. NEA OECD, Elsevier; +# +# Guillaumont, R., Fanghänel, J., Neck, V., Fuger, J., Palmer, D.A., +# Grenthe, I., Rand, M.H. (2003) Chemical Thermodynamics 5. Update on +# the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, +# Americium and Technetium. NEA OECD, Elsevier; +# +# Brown, P., Curti, E., Grambow, B. (with a collaboration from +# Ekberg, C.) (2005) Chemical Thermodynamics 8. Chemical +# Thermodynamics of Zirconium. NEA Data bank, OECD. North Holland +# Elsevier Science Publishers B.V., Amsterdam, Netherlands; +# +# Hummel, W., Anderegg, G., Rao, L., Puigdomènech, I., Tochiyama, O., +# (2005). Chemical Thermodynamics 9: Chemical Thermodynamics of +# Compounds and Complexes of U, Np, Pu, Am, Tc, Se, Ni and Zr with +# Selected Organic Ligands. NEA OECD. Elsevier. +# +# Gamsjäger, H., Bugajski, J., Gajda, T., Lemire, R.J. and Preis, W. +# (2005). Chemical Thermodynamics 6: Chemical Thermodynamics of +# Nickel. NEA OECD, Elsevier +# +# Olin, A., Noläng, B., Osadchii, E.G., Öhman, L.O. and Rosén, E. +# (2005). Chemical Thermodynamics 7: Chemical Thermodynamics of +# Selenium. NEA OECD, Elsevier +# +# Rand, M. H., J. Fuger, I. Grenthe, V. Neck and D. Rai. 2009. +# Chemical Thermodynamics of Thorium. Chemical Thermodynamics 11. NEA +# OECD. Issy-les- Moulineaux, France +# +# SIT coefficients have been implemented in the Thermochimie data +# base, following two purposes: +# +# - Ensure and make comprehensive the data selection with +# respect to species activity calculations, from the literature +# survey up to the extrapolation at the standard state. NEA TDB +# guidelines are currently applied here for consistency with the +# recommended values from this project; +# +# - Give relevant data sets for numerical applications under high +# ionic strength conditions. Modelling exercises are addressed to +# natural systems or material behaviour, which require large number of +# chemical equilibria. It is then needed to complete thermodynamic +# functions and SIT coefficients, in comparison to data sets available +# in literature. +# +# Data gaps for estabilty, entropy/enthalpy and SIT coefficients have +# been filled in by estimations. More detailed information about some +# of the methodologies used for data estimation can be found in the +# following references. Three main estimation methods have been +# followed for SIT interaction coefficients: a) by analogy to similar +# compounds, b) by correlation with "epsilon" of the same complex but +# with other ionic media (nitrate or perchlorate) and c) by using the +# approach of (Ciavatta, L.. (1990) The specific interaction theory +# in equilibrium analysis. Some empirical rules for estimating +# interaction coefficients of metal ion complexes. Annali di Chimica, +# 80, 255-263). +# +# Bruno, J., Duro, L., Cera, E., Grivé, M., El Aamrani, F., Rovira, +# M. (2001) Revision of the ThermoChimie Thermodynamic Database for +# radioelements. Version A. ANDRA report C.RP. 0ENQ.01.002 211 pp. +# +# Duro, L., Grivé, M., Cera, E., And Bruno, J. (2002) Revision of the +# thermodynamic database for radioelements. Version B. Final report. +# ANDRA report C.RP.0ENQ.02-001. 352 pp. +# +# Duro, L., Cera, E., Grivé, M., Domènech, C., Gaona, X. and Bruno, +# J. (2006) Development of the ThermoChimie thermodynamic database. +# Janvier 2006. ANDRA report C.RP.0ENQ.06.0001. 373 pp. +# +# Blanc, P., Piantone, P., Lassin, A., Burnol, A. (2006) ThemoChimie: +# Sélection de constantes thermodynamiques pour les éléments +# majeours, le plom et le cadmium. ANDRA report C RP PSTR.07.0014 +# +# Colàs, E., Montoya, V., Gaona, X., Domènech, C., Grivé, M. and +# Duro, L. (2007) Development of ThermoChimie data base. Version 6. +# up-date. ANDRA report D.RP.0ENQ.07.0001. 362 pp. +# +# Gaona X., Montoya V., Colàs E., Grivé M., Duro L.. (2008) Review of +# the complexation of tetravalent actinides by ISA and gluconate +# under alkaline to hyperalkaline conditions. Journal of Contaminant +# Hydrology 102 (2008) 217–227. +# +# Montoya, V., Tamayo, A, Gaona, X, Grivé, M and Duro, L. (2008) +# Update of the ThermoChimie database. Reporting of new data +# selection 2007 Project ANDRA-TDB6-Task 1. Amphos 21 Progress Report +# vs.01. +# +# Duro L, Grivé M., Gaona X., Tamayo A (2009). Review and assessment +# of enthalpy data: procedures for data estimation and final data +# selection for solid compounds. December 2009. Project ANDRA- TDB6- +# Task2. v01. Amphos 21 internal report. +# +# Grivé M., Riba O., Montoya V. and Duro L. (2009) Update of the +# ThermoChimie database: Reporting of new data selection 2009. +# November 2009 Project ANDRA-TDB6-Task1. +# +# Grivé M., Riba O., Montoya V. and Duro L. (2010) Update of the +# ThermoChimie database: Reporting of new data selection 2010. +# June 2010 +# +# +# +# This version has to be periodically up-dated and tested. Kindly +# send comments or corrections to thermochimie@amphos21.com +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +Ag Ag+ 0 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am 243 +Am(+3) Am+3 0 Am 243 +Am(+4) Am+4 0 Am 243 +Am(+5) AmO2+ 0 Am 243 +Am(+6) AmO2+2 0 Am 243 +As AsO4-3 0 As 74.9216 +B B(OH)4- 0 B 10.811 +Ba Ba+2 0 Ba 137.327 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.011 +C(+4) CO3-2 2 CO3 12.011 +C(-4) CH4 0 CH4 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.411 +Cit Cit-3 0 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 +Cm Cm+3 0 Cm 247 +Cn Cn- 0 Cn 26.018 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 0 CrO4 51.9961 +Cr(+2) Cr+2 0 Cr 51.9961 +Cr(+3) Cr+3 0 Cr 51.9961 +Cr(+6) CrO4-2 0 CrO4 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+ 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu 63.546 +E e- 0 0 +Edta Edta-4 0 Edta 288.2134 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu 151.965 +Eu(+3) Eu+3 0 Eu 151.965 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe 55.847 +Fe(+3) Fe+3 0 Fe 55.847 +Glu HGlu- 0 Glu 195.1459 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 0 Hf 178.49 +Hg Hg+2 0 Hg 200.59 +Hg(+2) Hg+2 0 Hg 200.59 +Hg(+1) Hg2+2 0 Hg2 401.18 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(+5) IO3- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +Isa HIsa- 0 HIsa 180.1548 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 0 Nb 92.9064 +Ni Ni+2 0 Ni 58.69 +Np NpO2+2 0 Np 237.048 +Np(+3) Np+3 0 Np 237.048 +Np(+4) Np+4 0 Np 237.048 +Np(+5) NpO2+ 0 Np 237.048 +Np(+6) NpO2+2 0 Np 237.048 +Nta Nta-3 0 Nta 188.1165 +O H2O 0 O 15.999 +O(0) O2 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 1 P 30.9738 +Pa Pa+4 0 Pa 231.0359 +Pa(+4) Pa+4 0 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 0 Pd 106.42 +Pu PuO2+2 0 Pu 244 +Pu(+3) Pu+3 0 Pu 244 +Pu(+4) Pu+4 0 Pu 244 +Pu(+5) PuO2+ 0 Pu 244 +Pu(+6) PuO2+2 0 Pu 244 +Pyrophos Pyrophos-4 0 Pyrophos 173.95 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 SO4 32.066 +S(+2) S2O3-2 0 S 32.066 +S(+3) S2O4-2 0 S2O4-2 128.128 +S(+4) SO3-2 0 S 32.066 +S(+6) SO4-2 0 SO4 32.066 +S(-2) HS- 1 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sb(+3) Sb(OH)3 0 Sb 121.76 +Sb(+5) Sb(OH)5 0 Sb 121.76 +Scn Scn- 0 Scn 58.084 +Se SeO4-2 0 Se 78.96 +Se(+4) SeO3-2 0 Se 78.96 +Se(+6) SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Si H4(SiO4) 0 Si 28.0855 +Sm Sm+3 0 Sm 150.36 +Sn Sn+2 0 Sn 118.71 +Sn(+2) Sn+2 0 Sn 118.71 +Sn(+4) Sn+4 0 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Tc TcO(OH)2 0 Tc 98 +Tc(+4) TcO(OH)2 0 Tc 98 +Tc(+6) TcO4-2 0 Tc 98 +Tc(+7) TcO4- 0 Tc 98 +Th Th+4 0 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 0 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +Zn Zn+2 0 Zn 65.39 +Zr Zr+4 0 Zr 91.22 + + +SIT +-epsilon + +(NpO2)2(OH)2+2 Cl- -0.248 +(NpO2)2(OH)2+2 ClO4- 0.57 +(NpO2)3(OH)5+ Cl- -0.226 +(NpO2)3(OH)5+ ClO4- 0.45 +PuO2(OH)+ Cl- -0.003 +(PuO2)2(OH)2+2 Cl- -0.248 +PuO2Cl+ Cl- 0.318 +(UO2)2(OH)2+2 Cl- 0.69 +(UO2)2(OH)2+2 ClO4- 0.57 +(UO2)2(OH)2+2 NO3- 0.49 +(UO2)3(OH)4+2 Cl- 0.5 +(UO2)3(OH)5+ Cl- 0.81 +Ag+ Cl- 0.031 +Al(OH)+2 Cl- 0.09 +Al(OH)2+ Cl- 0.09 +Al+3 Cl- 0.33 +Am(CO3)+ Cl- 0.129 +Am(CO3)+ ClO4- 0.17 +Am(H2PO4)+2 Cl- 0.191 +Am(H2PO4)+2 ClO4- 0.39 +Am(NO3)+2 Cl- 0.191 +Am(NO3)+2 ClO4- 0.39 +Am(OH)+2 Cl- -0.04 +Am(OH)+2 ClO4- 0.39 +Am(OH)2+ Cl- -0.29 +Am(OH)2+ ClO4- 0.17 +Am(Ox)+ ClO4- 0.08 +Am(SO4)+ Cl- 0.157 +Am(SO4)+ ClO4- 0.22 +Am+3 Cl- 0.23 +Am+3 ClO4- 0.49 +AmCl+2 Cl- 0.191 +AmCl2+ Cl- 0.129 +AmF+2 Cl- 0.191 +AmF+2 ClO4- 0.39 +AmF2+ Cl- 0.129 +AmF2+ ClO4- 0.17 +AmO2+ Cl- 0.09 +AmO2+2 Cl- 0.39 +Ba+2 Cl- 0.07 +Ba+2 ClO4- 0.15 +Ba+2 NO3- -0.28 +Ca+2 Cl- 0.14 +Ca+2 ClO4- 0.27 +Ca+2 NO3- 0.02 +Ca4Th(OH)8+4 Cl- -0.01 +Ca4Th(OH)8+4 ClO4- 0.21 +Cd(HCO3)+ Cl- 0.2 +Cd+2 Cl- 0.16 +Cd+2 ClO4- 0.09 +CdCl+ Cl- 0.127 +CdCl+ ClO4- 0.25 +CdI+ Cl- 0.136 +CdI+ ClO4- 0.27 +Cm(H2PO4)+2 Cl- 0.191 +Cm(H2PO4)+2 ClO4- 0.39 +Cm(OH)+2 Cl- -0.04 +Cm(OH)+2 ClO4- 0.39 +Cm(OH)2+ Cl- -0.27 +Cm(OH)2+ ClO4- 0.17 +Cm+3 Cl- 0.23 +Cm+3 ClO4- 0.49 +CmCl+2 Cl- 0.191 +CmCl+2 ClO4- 0.39 +CmCl2+ Cl- 0.129 +CmCO3+ Cl- 0.35 +CmF+2 ClO4- 0.39 +CmF2+ ClO4- 0.17 +CmNO3+2 ClO4- 0.39 +CmSO4+ Cl- 0.157 +CmSO4+ ClO4- 0.22 +Co+2 Cl- 0.16 +Co+2 ClO4- 0.34 +Co+2 NO3- 0.14 +Cr+3 Cl- 0.30 +Cr+3 ClO4- 0.27 +Cu+ ClO4- 0.11 +Cu+2 Cl- 0.08 +Cu+2 ClO4- 0.32 +Cu+2 NO3- 0.11 +Eu(CO3)+ Cl- 0.129 +Eu(CO3)+ ClO4- 0.17 +Eu(H2PO4)+2 Cl- 0.191 +Eu(H2PO4)+2 ClO4- 0.39 +Eu(NO3)+2 Cl- 0.191 +Eu(NO3)+2 ClO4- 0.39 +Eu(OH)+2 Cl- -0.04 +Eu(OH)+2 ClO4- 0.39 +Eu(OH)2+ Cl- -0.29 +Eu(OH)2+ ClO4- 0.17 +Eu(SO4)+ Cl- 0.157 +Eu(SO4)+ ClO4- 0.22 +Eu+3 Cl- 0.23 +Eu+3 ClO4- 0.49 +EuCl+2 Cl- 0.191 +EuCl+2 ClO4- 0.39 +EuCl2+ Cl- 0.129 +EuF+2 Cl- 0.191 +EuF2+ Cl- 0.129 +Fe+3 ClO4- 0.56 +Fe+3 NO3- 0.42 +Fe(OH)+2 Cl- 0.186 +H+ Cl- 0.12 +H+ ClO4- 0.14 +H+ NO3- 0.07 +H5(Edta)+ Cl- -0.23 +H5(Edta)+ ClO4- -0.23 +H5(Edta)+ NO3- -0.23 +H6(Edta)+2 Cl- -0.20 +H6(Edta)+2 ClO4- -0.20 +H6(Edta)+2 NO3- -0.20 +Hf(NO3)2+2 ClO4- 0.84 +Hf(OH)+3 ClO4- 0.57 +Hf+4 Cl- 0.89 +Hf+4 ClO4- 0.89 +Hf+4 NO3- 0.89 +HfCl+3 ClO4- 0.87 +HfCl2+2 ClO4- 0.84 +HfF+3 ClO4- 0.63 +HfF2+2 ClO4- 0.47 +HfNO3+3 ClO4- 0.91 +Hg+2 Cl- 0.168 +Hg2+2 Cl- 0.054 +Ho(CO3)+ Cl- 0.129 +Ho(CO3)+ ClO4- 0.17 +Ho(H2PO4)+2 Cl- 0.191 +Ho(H2PO4)+2 ClO4- 0.39 +Ho(NO3)+2 Cl- 0.191 +Ho(NO3)+2 ClO4- 0.39 +Ho(OH)+2 Cl- -0.04 +Ho(OH)+2 ClO4- 0.39 +Ho(OH)2+ Cl- -0.29 +Ho(OH)2+ ClO4- 0.17 +Ho(SO4)+ Cl- 0.157 +Ho(SO4)+ ClO4- 0.22 +Ho+3 Cl- 0.23 +Ho+3 ClO4- 0.49 +HoCl+2 Cl- 0.191 +HoCl+2 ClO4- 0.39 +HoCl2+ Cl- 0.129 +HoF+2 Cl- 0.191 +HoF+2 ClO4- 0.39 +HoF2+ Cl- 0.129 +HoF2+ ClO4- 0.17 +K+ Cl- 0.00 +K+ NO3- -0.11 +Li+ Cl- 0.1 +Li+ ClO4- 0.15 +Li+ NO3- 0.08 +Mg+2 Cl- 0.19 +Mg+2 ClO4- 0.33 +Mg+2 NO3- 0.17 +Mn+2 Cl- 0.13 +Na+ Cl- 0.03 +Na+ ClO4- 0.01 +Na+ NO3- -0.04 +NH4+ Cl- -0.01 +NH4+ ClO4- -0.08 +NH4+ NO3- -0.06 +Ni(HCO3)+ Cl- 0.085 +Ni(NO3)+ Cl- 0.06 +Ni(NO3)+ ClO4- 0.44 +Ni(OH)+ Cl- -0.01 +Ni(OH)+ ClO4- 0.14 +Ni(Scn)+ Cl- 0.11 +Ni(Scn)+ ClO4- 0.31 +Ni+2 Cl- 0.17 +Ni+2 ClO4- 0.37 +Ni+2 NO3- 0.182 +Ni4(OH)4+4 ClO4- 1.08 +NiCl+ Cl- 0.1 +NiCl+ ClO4- 0.34 +NiF+ Cl- 0.065 +NiF+ ClO4- 0.34 +NiHS+ ClO4- -0.85 +Np(CO3)+ Cl- 0.129 +Np(CO3)+ ClO4- 0.17 +Np(NO3)+3 ClO4- 0.71 +Np(OH)+2 Cl- -0.04 +Np(OH)+2 ClO4- 0.39 +Np(OH)+3 Cl- 0.2 +Np(OH)+3 ClO4- 0.5 +Np(OH)2+ Cl- -0.29 +Np(OH)2+ ClO4- 0.17 +Np(OH)2+2 Cl- 0.1 +Np(OH)3+ Cl- 0.05 +Np(SO4)+ Cl- 0.157 +Np(SO4)+ ClO4- 0.22 +Np(SO4)+2 Cl- 0.232 +Np(SO4)+2 ClO4- 0.48 +Np+3 Cl- 0.23 +Np+3 ClO4- 0.49 +Np+4 Cl- 0.4 +Np+4 ClO4- 0.84 +NpCl+3 ClO4- 0.81 +NpF+3 ClO4- 0.58 +NpF2+2 Cl- 0.186 +NpF2+2 ClO4- 0.38 +NpF3+ Cl- 0.1 +NpI+3 ClO4- 0.77 +NpO2(NO3)+ Cl- 0.22 +NpO2(OH)+ Cl- -0.003 +NpO2(OH)+ ClO4- -0.06 +NpO2+ Cl- 0.09 +NpO2+ ClO4- 0.25 +NpO2+2 Cl- 0.223 +NpO2+2 ClO4- 0.46 +NpO2Cl+ Cl- 0.318 +NpO2Cl+ ClO4- 0.5 +NpO2F+ Cl- 0.197 +NpO2F+ ClO4- 0.29 +Pa+4 Cl- 0.3 +PaO(OH)+2 Cl- 0.13 +Pb+2 Cl- 0.081 +Pb+2 ClO4- 0.15 +Pb+2 NO3- -0.2 +PbF+ Cl- 0.14 +Pd+2 Cl- 0.16 +PdBr+ Cl- 0.175 +PdCl+ Cl- 0.175 +Pu(CO3)+ Cl- 0.129 +Pu(CO3)+ ClO4- 0.17 +Pu(NO3)+2 Cl- 0.191 +Pu(NO3)+2 ClO4- 0.39 +Pu(NO3)+3 ClO4- 0.59 +Pu(OH)+2 Cl- -0.04 +Pu(OH)+2 ClO4- 0.39 +Pu(OH)+3 Cl- 0.2 +Pu(OH)+3 ClO4- 0.5 +Pu(OH)2+ Cl- -0.29 +Pu(OH)2+ ClO4- 0.17 +Pu(OH)2+2 Cl- 0.1 +Pu(OH)3+ Cl- 0.05 +Pu(SO4)+ Cl- 0.157 +Pu(SO4)+ ClO4- 0.22 +Pu(SO4)+2 Cl- 0.232 +Pu(SO4)+2 ClO4- 0.36 +Pu+3 Cl- 0.23 +Pu+3 ClO4- 0.49 +Pu+4 Cl- 0.37 +Pu+4 ClO4- 0.82 +PuBr+3 Cl- 0.1 +PuBr+3 ClO4- 0.58 +PuCl+3 Cl- 0.1 +PuCl+3 ClO4- 0.85 +PuF+3 Cl- 0.1 +PuF+3 ClO4- 0.56 +PuF2+2 Cl- 0.177 +PuF2+2 ClO4- 0.36 +PuF3+ Cl- 0.1 +PuI+2 Cl- 0.191 +PuI+2 ClO4- 0.39 +PuI+3 Cl- 0.1 +PuO2+ Cl- 0.129 +PuO2+ ClO4- 0.24 +PuO2+2 Cl- 0.223 +PuO2+2 ClO4- 0.46 +PuO2Cl+ ClO4- 0.5 +PuO2F+ Cl- 0.197 +PuO2F+ ClO4- 0.29 +PuO2NO3+ Cl- 0.22 +Sm(CO3)+ Cl- 0.129 +Sm(CO3)+ ClO4- 0.17 +Sm(H2PO4)+2 Cl- 0.191 +Sm(H2PO4)+2 ClO4- 0.39 +Sm(NO3)+2 Cl- 0.191 +Sm(NO3)+2 ClO4- 0.39 +Sm(OH)+2 Cl- -0.04 +Sm(OH)+2 ClO4- 0.39 +Sm(OH)2+ Cl- -0.29 +Sm(OH)2+ ClO4- 0.17 +Sm(SO4)+ Cl- 0.157 +Sm(SO4)+ ClO4- 0.22 +Sm+3 Cl- 0.23 +Sm+3 ClO4- 0.49 +SmCl+2 Cl- 0.191 +SmCl+2 ClO4- 0.39 +SmF+2 Cl- 0.191 +SmF+2 ClO4- 0.39 +Sn(OH)+ Cl- 0.2 +Sn+2 Cl- 0.26 +Th(H2PO4)+3 ClO4- 0.5 +Th(H2PO4)2+2 ClO4- 0.4 +Th(H3PO4)(H2PO4)+3 ClO4- 0.5 +Th(H3PO4)+4 ClO4- 0.7 +Th(NO3)+3 ClO4- 0.56 +Th(NO3)+3 NO3- 0.56 +Th(NO3)2+2 ClO4- 0.43 +Th(NO3)2+2 NO3- 0.43 +Th(OH)+3 Cl- 0.19 +Th(OH)+3 ClO4- 0.48 +Th(OH)+3 NO3- 0.2 +Th(OH)2+2 Cl- 0.13 +Th(OH)2+2 ClO4- 0.33 +Th(OH)2+2 NO3- 0.1 +Th(OH)3+ Cl- 0.06 +Th(OH)3+ ClO4- 0.15 +Th(OH)3+ NO3- 0.05 +Th(SO4)+2 Cl- 0.14 +Th(SO4)+2 ClO4- 0.3 +Th+4 Cl- 0.7 +Th+4 ClO4- 0.7 +Th+4 NO3- 0.7 +Th2(OH)2+6 Cl- 0.4 +Th2(OH)2+6 ClO4- 1.22 +Th2(OH)2+6 NO3- 0.69 +Th2(OH)3+5 Cl- 0.29 +Th2(OH)3+5 ClO4- 0.91 +Th2(OH)3+5 NO3- 0.69 +Th4(OH)12+4 Cl- 0.25 +Th4(OH)12+4 ClO4- 0.56 +Th4(OH)12+4 NO3- 0.42 +Th4(OH)8+8 Cl- 0.7 +Th4(OH)8+8 ClO4- 1.69 +Th4(OH)8+8 NO3- 1.59 +Th6(OH)14+10 Cl- 0.83 +Th6(OH)14+10 ClO4- 2.2 +Th6(OH)14+10 NO3- 2.9 +Th6(OH)15+9 Cl- 0.72 +Th6(OH)15+9 ClO4- 1.85 +Th6(OH)15+9 NO3- 2.2 +ThCl+3 Cl- 0.62 +ThCl+3 ClO4- 0.62 +ThF+3 ClO4- 0.48 +ThF+3 NO3- 0.25 +ThF2+2 ClO4- 0.3 +ThF2+2 NO3- 0.15 +ThF3+ ClO4- 0.1 +ThF3+ NO3- 0.0 +U(NO3)+3 ClO4- 0.62 +U(NO3)2+2 Cl- 0.236 +U(NO3)2+2 ClO4- 0.49 +U(OH)+3 Cl- 0.2 +U(OH)+3 ClO4- 0.48 +U(OH)2+2 Cl- 0.1 +U(OH)3+ Cl- 0.05 +U(SO4)+2 Cl- 0.149 +U(SO4)+2 ClO4- 0.3 +U+3 Cl- 0.23 +U+3 ClO4- 0.49 +U+4 Cl- 0.36 +U+4 ClO4- 0.76 +UBr+3 ClO4- 0.52 +UCl+3 Cl- 0.1 +UCl+3 ClO4- 0.5 +UF+3 Cl- 0.1 +UF+3 ClO4- 0.48 +UF2+2 Cl- 0.149 +UF2+2 ClO4- 0.3 +UF3+ Cl- 0.1 +UF3+ ClO4- 0.1 +UI+3 ClO4- 0.55 +UI+3 NO3- 0.56 +UO2(NO3)+ Cl- 0.22 +UO2(NO3)+ ClO4- 0.33 +UO2(OH)+ Cl- -0.003 +UO2(OH)+ ClO4- -0.06 +UO2(OH)+ NO3- 0.51 +UO2+ Cl- 0.18 +UO2+ ClO4- 0.26 +UO2+2 Cl- 0.46 +UO2+2 ClO4- 0.46 +UO2+2 NO3- 0.46 +UO2Br+ Cl- 0.169 +UO2Br+ ClO4- 0.24 +UO2Cl+ Cl- 0.22 +UO2Cl+ ClO4- 0.33 +UO2F+ Cl- 0.04 +UO2F+ ClO4- 0.28 +Zn+2 Cl- 0.163 +Zn+2 ClO4- 0.33 +Zn+2 NO3- 0.16 +Zr(NO3)2+2 ClO4- 0.84 +Zr(OH)+3 ClO4- 0.57 +Zr(OH)2+2 ClO4- 0.62 +Zr+4 Cl- 0.89 +Zr+4 ClO4- 0.89 +Zr+4 NO3- 0.89 +Zr4(OH)15+ ClO4- 0.09 +ZrCl+3 ClO4- 0.87 +ZrCl2+2 ClO4- 0.84 +ZrF+3 ClO4- 0.63 +ZrF2+2 ClO4- 0.47 +ZrNO3+3 ClO4- 0.88 +(NpO2)2CO3(OH)3- Na+ 0 +(NpO2)3(CO3)6-6 Na+ -0.46 +(PuO2)3(CO3)6-6 Na+ -0.46 +(UO2)2(CO3)(OH)3- Na+ 0 +(UO2)2(NpO2)(CO3)6-6 Na+ 0.09 +(UO2)3(CO3)6-6 Na+ 0.37 +Ag(SeO3)- Na+ -0.024 +Am(CO3)2- Na+ -0.14 +Am(CO3)3-3 Na+ -0.23 +Am(CO3)5-6 Na+ -0.3 +Am(Edta)- Na+ 0.01 +Am(Ox)2- Na+ -0.21 +Am(Ox)3-3 Na+ -0.23 +Am(SO4)2- Na+ -0.05 +AmO2(CO3)- Na+ -0.18 +AmO2(CO3)2-3 Na+ -0.33 +AmO2(CO3)3-5 Na+ -0.53 +B(OH)4- Na+ -0.07 +Br- Na+ 0.05 +Ca(Ox)2-2 Na+ -0.15 +Cit-3 Na+ -0.076 +Cm(CO3)2- Na+ 0.34 +Cm(CO3)3-3 Na+ 0.16 +Cm(SO4)2- Na+ -0.05 +Cn- Na+ 0.07 +CO3-2 Na+ -0.08 +Edta-4 Na+ 0.32 +Eu(CO3)2- Na+ -0.14 +Eu(CO3)3-3 Na+ -0.23 +Eu(SO4)2- Na+ -0.05 +F- Na+ 0.02 +H(Cit)-2 Na+ -0.04 +H(Edta)-3 Na+ -0.10 +H(Ox)- Na+ -0.07 +H(SeO3)- Na+ 0.02 +H(SeO4)- Na+ 0 +H(SO4)- Na+ -0.01 +H2(Cit)- Na+ -0.05 +H2(Edta)-2 Na+ -0.37 +H2(PO4)- Na+ -0.08 +H2(SiO4)-2 Na+ -0.1 +H3(Edta)- Na+ -0.33 +H3(SiO4)- Na+ -0.08 +HCO3- Na+ 0.00 +Hg(SeO3)2-2 Na+ 0.008 +HGlu- Na+ -0.07 +HIsa- Na+ -0.07 +HMoO4- Na+ -0.099 +Ho(CO3)2- Na+ -0.14 +Ho(CO3)3-3 Na+ -0.23 +Ho(SO4)2- Na+ -0.05 +HPO4-2 Na+ -0.15 +I- Na+ 0.08 +IO3- Na+ -0.06 +Mg(Cit)- Na+ 0.03 +Mg(Edta)-2 Na+ -0.01 +Mg(HEdta)- Na+ 0.11 +Mg(Ox)2-2 Na+ -0.15 +Mo7O21(OH)3-3 Na+ -1.455 +Mo7O22(OH)2-4 Na+ -1.346 +Mo7O23(OH)-5 Na+ -1.145 +Mo7O24-6 Na+ -1.265 +MoO4-2 Na+ 0.034 +Ni(Cit)- Na+ 0.22 +Ni(Cn)4-2 Na+ 0.185 +Ni(Cn)5-3 Na+ 0.25 +Ni(CO3)2-2 Na+ 0.003 +Ni(OH)3- Na+ 0.88 +Ni(Scn)3- Na+ 0.66 +Ni(SO4)2-2 Na+ -0.263 +NO3- Na+ -0.04 +Np(CO3)(OH)3- Na+ -0.11 +Np(CO3)2- Na+ -0.14 +Np(CO3)3-3 Na+ -0.23 +Np(CO3)4-4 Na+ -0.09 +Np(CO3)5-6 Na+ 0 +Np(OH)4(CO3)-2 Na+ -0.13 +Np(SO4)2- Na+ -0.05 +NpO2(Cit)-2 Na+ -0.06 +NpO2(CO3)- Na+ -0.18 +NpO2(CO3)2-2 Na+ -0.02 +NpO2(CO3)2-3 Na+ -0.33 +NpO2(CO3)2OH-4 Na+ -0.4 +NpO2(CO3)3-4 Na+ -0.4 +NpO2(CO3)3-5 Na+ -0.53 +NpO2(Edta)-3 Na+ 0.2 +NpO2(H2Edta)- Na+ -0.18 +NpO2(HEdta)-2 Na+ 0.07 +NpO2(HPO4)2-2 Na+ -0.1 +NpO2(OH)2- Na+ -0.01 +NpO2(Ox)- Na+ -0.4 +NpO2(Ox)2-3 Na+ -0.3 +NpO2(SO4)- Na+ -0.74 +NpO2(SO4)2-2 Na+ -0.12 +OH- Na+ 0.04 +OH- K+ 0.09 +Ox-2 Na+ -0.08 +Pb(OH)3- Na+ 0.02 +Pb(SO4)2-2 Na+ -0.52 +Pd(SO4)2-2 Na+ -0.12 +PdBr3- Na+ 0 +PdBr4-2 Na+ 0.1 +PdCl3- Na+ 0 +PdCl4-2 Na+ 0.1 +PO4-3 Na+ -0.25 +Pu(CO3)2- Na+ -0.14 +Pu(CO3)3-3 Na+ -0.23 +Pu(CO3)4-4 Na+ -0.09 +Pu(CO3)5-6 Na+ 0 +Pu(SO4)2- Na+ -0.05 +PuO2(CO3)2-2 Na+ -0.7 +PuO2(CO3)3-4 Na+ -0.2 +PuO2(CO3)3-5 Na+ -0.53 +PuO2(SO4)- Na+ -0.74 +PuO2(SO4)2-2 Na+ -0.12 +PuO2CO3- Na+ -0.18 +PuO2F3- Na+ 0 +Scn- Na+ 0.05 +SeO3-2 Na+ -0.08 +SeO4-2 Na+ -0.12 +Si2O2(OH)5- Na+ -0.08 +Si2O3(OH)4-2 Na+ -0.15 +Si3O5(OH)5-3 Na+ -0.25 +Si3O6(OH)3-3 Na+ -0.25 +Si4O7(OH)5-3 Na+ -0.25 +Sm(CO3)2- Na+ -0.14 +Sm(CO3)3-3 Na+ -0.23 +Sm(SO4)2- Na+ -0.05 +Sn(OH)3- Na+ 0.33 +SnBr3- Na+ -0.04 +SnCl3- Na+ -0.36 +SO3-2 Na+ -0.08 +SO4-2 Na+ -0.12 +SO4-2 K+ -0.06 +Th(CO3)5-6 Na+ -0.3 +Th(OH)(CO3)4-5 Na+ -0.22 +Th(OH)2(CO3)2-2 Na+ -0.1 +Th(OH)3(CO3)- Na+ -0.05 +Th(OH)4(CO3)-2 Na+ -0.1 +Th(SO4)3-2 Na+ -0.091 +U(CO3)4-4 Na+ -0.09 +U(CO3)5-6 Na+ -0.3 +UO2(Cit)- Na+ -0.11 +UO2(CO3)2-2 Na+ -0.02 +UO2(CO3)3-4 Na+ -0.01 +UO2(CO3)3-5 Na+ -0.62 +UO2(OH)3- Na+ -0.09 +UO2(Ox)2-2 Na+ -0.18 +UO2(Ox)3-4 Na+ -0.01 +UO2(SO4)2-2 Na+ -0.12 +UO2F3- Na+ -0.14 +UO2F4-2 Na+ -0.3 +Zr(CO3)4-4 Na+ -0.09 +Zr(OH)6-2 Na+ -0.1 +ZrF5- Na+ -0.14 +ZrF6-2 Na+ -0.15 + + +SOLUTION_SPECIES + ++1.000Co+2 = Co+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -57.6 kJ/mol 98PLY/ZHA + + ++1.000Mn+2 = Mn+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -220.8 kJ/mol 95ROB/HEM + + ++1.000Cu+2 = Cu+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 64.9 kJ/mol 92GRE/FUG + + ++1.000Ca+2 = Ca+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -543 kJ/mol 89COX/WAG + + ++1.000Ni+2 = Ni+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -55.012 kJ/mol 05GAM/BUG + + ++1.000Hg+2 = Hg+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 170.21 kJ/mol 92GRE/FUG + + ++1.000Mg+2 +2.000NH3 = Mg(NH3)2+2 + log_k 0 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: -629.296 kJ/mol + + ++1.000Mg+2 = Mg+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -467 kJ/mol 89COX/WAG + + ++1.000Eu+3 = Eu+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -605.331 kJ/mol + + ++1.000Li+ = Li+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 = Sr+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -550.9 kJ/mol 84BUS/PLUS + + ++1.000Th+4 = Th+4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -768.7 kJ/mol 09RAN/FUG + + ++1.000PuO2+2 = PuO2+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -822.036 kJ/mol 01LEM/FUG + + ++1.000K+ = K+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -252.14 kJ/mol 89COX/WAG + + ++1.000NpO2+2 = NpO2+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -860.733 kJ/mol 01LEM/FUG + + ++1.000Sm+3 = Sm+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -691.199 kJ/mol + + ++1.000Cd+2 = Cd+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -75.92 kJ/mol 89COX/WAG + + ++1.000Pyrophos-4 = Pyrophos-4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H4(SiO4) = H4(SiO4) + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1461.194 kJ/mol + + ++1.000Na+ = Na+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -240.34 kJ/mol 92GRE/FUG (89COX/WAG) + + ++1.000H+ = H+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + ++1.000Pd+2 = Pd+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 189.883 kJ/mol + + ++1.000Am+3 = Am+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -616.7 kJ/mol 95SIL/BID + + ++1.000Ra+2 = Ra+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -528.025 kJ/mol + + ++1.000Ho+3 = Ho+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -707.042 kJ/mol + + ++1.000Nb(OH)6- = Nb(OH)6- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1925.665 kJ/mol + + ++1.000e- = e- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + ++1.000Ba+2 = Ba+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -534.8 kJ/mol 95SIL/BID + + ++1.000Cn- = Cn- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 150.624 kJ/mol 92JOH/OEL + + ++1.000Cit-3 = Cit-3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1519.92 kJ/mol + + ++1.000Ox-2 = Ox-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -830.66 kJ/mol + + ++1.000Zn+2 = Zn+2 + log_k 0 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -153.39 kJ/mol 92GRE/FUG + + ++1.000H2(PO4)- = H2(PO4)- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1302.6 kJ/mol 89COX/WAG + + ++1.000Nta-3 = Nta-3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Edta-4 = Edta-4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1704.8 kJ/mol 05HUM/AND + + ++1.000HIsa- = HIsa- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cs+ = Cs+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -258 kJ/mol 95SIL/BID + + ++1.000HGlu- = HGlu- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hf+4 = Hf+4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -628.91 kJ/mol 99VAS/LYT + + ++1.000Sb(OH)3 = Sb(OH)3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -733.892 kJ/mol + + ++1.000B(OH)4- = B(OH)4- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1345.116 kJ/mol 99RAR/RAN + + ++1.000Fe+2 = Fe+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -90 kJ/mol 98CHI + + ++1.000Pb+2 = Pb+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 0.92 kJ/mol 89COX/WAG + + ++1.000MoO4-2 = MoO4-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -997 kJ/mol 74OHA + + ++1.000SeO4-2 = SeO4-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -603.5 kJ/mol 05OLI/NOL + + ++1.000Ag+ = Ag+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 105.79 kJ/mol 95SIL/BID + + ++1.000Al+3 = Al+3 + log_k 0 # + delta_h 0 kJ/mol # + # Enthalpy of formation: -538.4 kJ/mol 95POK/HEL + + ++1.000Rb+ = Rb+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -251.12 kJ/mol 92GRE/FUG + + ++1.000Pa+4 = Pa+4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -620 kJ/mol 85BAR/PAR + + ++1.000Zr+4 = Zr+4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -608.5 kJ/mol 05BRO/CUR + + ++1.000Cm+3 = Cm+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -615 kJ/mol 01KON + + ++1.000CrO4-2 = CrO4-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -879 kJ/mol + + ++1.000H2O = H2O + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 = Sn+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -8.9 kJ/mol 89COX/WAG + + ++1.000UO2+2 = UO2+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1019 kJ/mol 92GRE/FUG + + ++1.000TcO(OH)2 = TcO(OH)2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -749.32 kJ/mol + + ++1.000CO3-2 = CO3-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -675.23 kJ/mol 89COX/WAG + + ++1.000SO4-2 = SO4-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -909.34 kJ/mol 89COX/WAG + + ++1.000Cl- = Cl- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -167.08 kJ/mol 89COX/WAG + + ++1.000F- = F- + log_k 0 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: -335.35 kJ/mol 95SIL/BID + + ++1.000Br- = Br- + log_k 0 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: -121.41 kJ/mol 95SIL/BID + + ++1.000I- = I- + log_k 0 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -56.78 kJ/mol 92GRE/FUG + + ++1.000Scn- = Scn- + log_k 0 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: 76.4 kJ/mol 92GRE/FUG + + ++1.000AsO4-3 = AsO4-3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -888.14 kJ/mol 01LEM/FUG + + ++1.000NO3- = NO3- + log_k 0 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -206.85 kJ/mol 92GRE/FUG + + ++1.000Ca+2 +1.000Ox-2 = Ca(Ox) + log_k 3.19 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000Ox-2 = Ca(Ox)2-2 + log_k 4.02 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000H+ +1.000Cit-3 = Ca(H2Cit)+ + log_k 12.67 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000H+ +1.000Cit-3 = Ca(HCit) + log_k 9.28 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Cit-3 = Ca(Cit)- + log_k 4.8 #05HUM/AND + delta_h 0 kJ/mol # + # Enthalpy of formation: -2062.92 kJ/mol + + ++1.000Ca+2 +1.000Nta-3 = Ca(Nta)- + log_k 7.73 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000H+ +1.000Nta-3 = Ca(HNta) + log_k 13.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000H+ +2.000Nta-3 = Ca(HNta)2-2 + log_k 23.63 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000H+ +1.000Edta-4 = Ca(HEdta)- + log_k 16.23 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Edta-4 = Ca(Edta)-2 + log_k 12.69 #05HUM/AND + delta_h -22.2 kJ/mol # + # Enthalpy of formation: -2270 kJ/mol + + ++1.000Ca+2 +1.000HIsa- = Ca(HIsa)+ + log_k 1.7 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000HIsa- = Ca(Isa) + log_k -10.4 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000HGlu- = Ca(HGlu)+ + log_k 1.73 #52SCH/LIN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000HGlu- +1.000H2O = Ca(OH)(HGlu) + log_k -10.4 #02TIT/WIE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Th+4 -4.000H+ +2.000HGlu- +4.000H2O = CaTh(OH)4(HGlu)2 + log_k -0.6 #05TIT/WIE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000CrO4-2 = CaCrO4 + log_k 2.77 #00PER/PAL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Sm+3 -3.000H+ +3.000H2O = Ca(Sm(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Ca+2 +1.000Sm+3 -4.000H+ +4.000H2O = Ca2(Sm(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 +1.000Sm+3 -6.000H+ +6.000H2O = Ca3(Sm(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Eu+3 -3.000H+ +3.000H2O = Ca(Eu(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000Mg+2 -4.000H+ +4.000H2O = Mg4(OH)4+4 + log_k -39.75 #76BAE/MES + delta_h 229.186 kJ/mol # + # Enthalpy of formation: -2782.134 kJ/mol + + ++1.000Mg+2 +1.000Ox-2 = Mg(Ox) + log_k 3.56 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +2.000Ox-2 = Mg(Ox)2-2 + log_k 5.17 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +2.000H+ +1.000Cit-3 = Mg(H2Cit)+ + log_k 12.45 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000H+ +1.000Cit-3 = Mg(HCit) + log_k 8.96 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000Cit-3 = Mg(Cit)- + log_k 4.81 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000Nta-3 = Mg(Nta)- + log_k 6.79 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000H+ +1.000Edta-4 = Mg(HEdta)- + log_k 15.4 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000Edta-4 = Mg(Edta)-2 + log_k 10.9 #05HUM/AND + delta_h 19.8 kJ/mol # + # Enthalpy of formation: -2152 kJ/mol + + ++2.000Ca+2 +1.000Eu+3 -4.000H+ +4.000H2O = Ca2(Eu(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000B(OH)4- = MgB(OH)4+ + log_k 1.6 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 +1.000Eu+3 -6.000H+ +6.000H2O = Ca3(Eu(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -3.000H+ +1.000Ho+3 +3.000H2O = Ca(Ho(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Ca+2 -4.000H+ +1.000Ho+3 +4.000H2O = Ca2(Ho(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 -6.000H+ +1.000Ho+3 +6.000H2O = Ca3(Ho(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -3.000H+ +1.000Am+3 +3.000H2O = Ca(Am(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Ca+2 -4.000H+ +1.000Am+3 +4.000H2O = Ca2(Am(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 -6.000H+ +1.000Am+3 +6.000H2O = Ca3(Am(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -3.000H+ +1.000Cm+3 +3.000H2O = Ca(Cm(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Ca+2 -4.000H+ +1.000Cm+3 +4.000H2O = Ca2(Cm(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 -6.000H+ +1.000Cm+3 +6.000H2O = Ca3(Cm(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000H+ +1.000Ox-2 = Sr(HOx)+ + log_k 5.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Ox-2 = Sr(Ox) + log_k 2.54 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000H+ +2.000Ox-2 = Sr(HOx)2 + log_k 10.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000Ox-2 = Sr(Ox)2-2 + log_k 3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000H+ +1.000Cit-3 = Sr(H2Cit)+ + log_k 12.46 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000H+ +1.000Cit-3 = Sr(HCit) + log_k 9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Cit-3 = Sr(Cit)- + log_k 4.24 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000Cit-3 = Sr(Cit)2-4 + log_k 4.84 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 -1.000H+ +2.000Cit-3 +1.000H2O = Sr(Cit)2(OH)-5 + log_k -1.78 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Sr+2 -1.000H+ +1.000Cit-3 +1.000H2O = Sr2(Cit)(OH) + log_k 0.38 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Nta-3 = Sr(Nta)- + log_k 6.25 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000H+ +1.000Edta-4 = Sr(HEdta)- + log_k 14.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Edta-4 = Sr(Edta)-2 + log_k 10.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + ++1.000K+ +1.000H+ +1.000Nta-3 = K(HNta)- + log_k 10.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000Nta-3 = K(Nta)-2 + log_k 1.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000Edta-4 = K(Edta)-3 + log_k 1.8 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000Al+3 -4.000H+ +4.000H2O = KAl(OH)4 + log_k -24.22 # + delta_h 211.675 kJ/mol # + # Enthalpy of formation: -1722.185 kJ/mol 97POK/HEL + + ++1.000K+ -2.000H+ +1.000H2(PO4)- = KPO4-2 + log_k -18.26 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000H2(PO4)- = KH2PO4 + log_k 0.44 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000B(OH)4- = NaB(OH)4 + log_k -0.1 # + delta_h 1.226 kJ/mol # + # Enthalpy of formation: -1584.23 kJ/mol + + ++1.000Na+ +1.000H+ +1.000Nta-3 = Na(HNta)- + log_k 10.32 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000Nta-3 = Na(Nta)-2 + log_k 1.88 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000Edta-4 = Na(Edta)-3 + log_k 2.8 #05HUM/AND + delta_h -4 kJ/mol # + # Enthalpy of formation: -1949.14 kJ/mol + + ++2.000Na+ +1.000Pyrophos-4 = Na2(Pyrophos)-2 + log_k 2.29 #76SMI/MAR + delta_h 5.858 kJ/mol #76SMI/MAR + # Enthalpy of formation: -2761.716 kJ/mol + + ++1.000Na+ -1.000H+ +1.000H4(SiO4) = NaH3SiO4 + log_k -8.01 #97SVE/SHO + delta_h 7.728 kJ/mol # + # Enthalpy of formation: -1693.806 kJ/mol + + ++1.000Na+ -2.000H+ +1.000H2(PO4)- = NaPO4-2 + log_k -18.07 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000H2(PO4)- = NaH2PO4 + log_k 0.41 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 -1.000H+ +1.000H2(PO4)- = PbHPO4 + log_k -4.11 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000H2(PO4)- = Pb(H2PO4)+ + log_k 1.5 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 -4.000H+ +4.000H2O = Pb(OH)4-2 + log_k -38.9 #01PER/HEF + delta_h 197.474 kJ/mol # + # Enthalpy of formation: -944.926 kJ/mol + + ++1.000Co+2 +1.000SeO4-2 = Co(SeO4) + log_k 2.7 #05OLI/NOL + delta_h -3.654 kJ/mol # + # Enthalpy of formation: -664.754 kJ/mol + + ++1.000Co+2 -2.000H+ +2.000H2O = Co(OH)2 + log_k -18.6 #98PLY/ZHA + delta_h 105.707 kJ/mol # + # Enthalpy of formation: -523.553 kJ/mol + + ++1.000Co+2 -3.000H+ +3.000H2O = Co(OH)3- + log_k -31.7 #98PLY/ZHA + delta_h 160.297 kJ/mol # + # Enthalpy of formation: -754.792 kJ/mol + + ++1.000Co+2 -4.000H+ +4.000H2O = Co(OH)4-2 + log_k -46.42 #98PLY/ZHA + delta_h 214.483 kJ/mol # + # Enthalpy of formation: -986.436 kJ/mol + + ++1.000Co+2 -1.000H+ +1.000H2O = Co(OH)+ + log_k -9.23 #98PLY/ZHA + delta_h 45.962 kJ/mol # + # Enthalpy of formation: -297.468 kJ/mol + + ++2.000Co+2 -1.000H+ +1.000H2O = Co2(OH)+3 + log_k -9.83 #98PLY/ZHA + delta_h 30.03 kJ/mol # + # Enthalpy of formation: -371 kJ/mol 98PLY/ZHA + + ++4.000Co+2 -4.000H+ +4.000H2O = Co4(OH)4+4 + log_k -29.88 #98PLY/ZHA + delta_h 149.72 kJ/mol # + # Enthalpy of formation: -1224 kJ/mol 98PLY/ZHA + + ++1.000Co+2 +1.000CO3-2 = CoCO3 + log_k 4.23 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +1.000H+ +1.000CO3-2 = CoHCO3+ + log_k 12.22 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 -1.000H+ +1.000H2(PO4)- = CoHPO4 + log_k -4.15 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +1.000SO4-2 = CoSO4 + log_k 2.3 #97MAR/SMI + delta_h 2.092 kJ/mol #74NAU/RYZ + # Enthalpy of formation: -964.848 kJ/mol + + ++1.000Co+2 +1.000HS- = CoHS+ + log_k 5.67 #66KHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +2.000HS- = Co(HS)2 + log_k 8.77 #66KHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +1.000S2O3-2 = CoS2O3 + log_k 2.05 #51DEN/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +1.000F- = CoF+ + log_k 1.5 #97MAR/SMI + delta_h -0.631 kJ/mol # + # Enthalpy of formation: -393.581 kJ/mol + + ++1.000Co+2 +1.000Cl- = CoCl+ + log_k 0.57 #81TUR/WHI + delta_h -2.18 kJ/mol # + # Enthalpy of formation: -226.859 kJ/mol + + ++1.000Co+2 +2.000Cl- = CoCl2 + log_k 0.02 #06BLA/ING + delta_h 4.074 kJ/mol #06BLA/ING + # Enthalpy of formation: -387.686 kJ/mol + + ++1.000Co+2 +3.000Cl- = CoCl3- + log_k -1.71 #06BLA/ING + delta_h 6.688 kJ/mol #06BLA/ING + # Enthalpy of formation: -552.152 kJ/mol + + ++1.000Fe+2 -1.000e- = Fe+3 + log_k -13.01 # + delta_h 41 kJ/mol # + # Enthalpy of formation: -49 kJ/mol 98CHI + + ++1.000Fe+3 +2.000Br- = FeBr2+ + log_k 0.9 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000CO3-2 +1.000H2O = FeCO3OH + log_k 10.76 #05GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000CrO4-2 = FeCrO4+ + log_k 7.8 #96BAR/PAL + delta_h 19.1 kJ/mol #96BAR/PAL + # Enthalpy of formation: -908.9 kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000Ox-2 = Fe(HOx)+2 + log_k 9.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Ox-2 = Fe(Ox)+ + log_k 9.53 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000Ox-2 = Fe(Ox)2- + log_k 15.75 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +3.000Ox-2 = Fe(Ox)3-3 + log_k 20.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000H+ +1.000Cit-3 = Fe(H2Cit)+2 + log_k 30.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000Cit-3 = Fe(HCit)+ + log_k 13.56 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Cit-3 = Fe(Cit) + log_k 12.65 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000Cit-3 +1.000H2O = Fe(Cit)(OH)- + log_k 10.33 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -2.000H+ +1.000Cit-3 +2.000H2O = Fe(OH)2(Cit)-2 + log_k 2.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000H+ +2.000Cit-3 = Fe(HCit)2- + log_k 24.92 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +2.000Cit-3 = Fe(HCit)(Cit)-2 + log_k 19.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000Cit-3 = Fe(Cit)2-3 + log_k 18.15 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -2.000H+ +2.000Cit-3 +2.000H2O = Fe(Cit)2(OH)2-5 + log_k 3.44 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Fe+3 -2.000H+ +2.000Cit-3 +2.000H2O = Fe2(Cit)2(OH)2-2 + log_k 45 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Nta-3 = Fe(Nta) + log_k 18.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000Nta-3 +1.000H2O = Fe(OH)(Nta)- + log_k 14.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -2.000H+ +1.000Nta-3 +2.000H2O = Fe(OH)2(Nta)-2 + log_k 6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000Nta-3 = Fe(Nta)2-3 + log_k 27 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000Edta-4 = Fe(HEdta) + log_k 29.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Edta-4 = Fe(Edta)- + log_k 27.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000Edta-4 +1.000H2O = Fe(OH)(Edta)-2 + log_k 20.84 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -2.000H+ +1.000Edta-4 +2.000H2O = Fe(OH)2(Edta)-3 + log_k 10.06 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -3.000H+ +1.000Edta-4 +3.000H2O = Fe(OH)3(Edta)-4 + log_k 8.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Fe+3 -2.000H+ +2.000Edta-4 +2.000H2O = Fe2(OH)2(Edta)2-4 + log_k 68 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +6.000Cn- = Fe(Cn)6-3 + log_k 43.6 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000NO3- = Fe(NO3)+2 + log_k 0.95 #HATCHES 8.0 1996 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000H+ +1.000Pyrophos-4 = FeH2Pyrophos+ + log_k 26 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000SO4-2 = FeHSO4+2 + log_k 4.47 #90NOR/PLU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000S2O3-2 = FeS2O3+ + log_k 3.9 #82SCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Scn- = FeScn+2 + log_k 3.1 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +3.000Cl- = FeCl3 + log_k 1.13 #90NOR/PLU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +4.000Cl- = FeCl4- + log_k -0.79 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Br- = FeBr+2 + log_k 0.7 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000I- = FeI+2 + log_k 2.1 #96BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +3.000CO3-2 = Fe(CO3)3-3 + log_k 24.24 #05GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -4.000H+ +4.000H2O = Fe(OH)4-2 + log_k -46 #76BAE/MES in 99CHIa + delta_h 158.797 kJ/mol # + # Enthalpy of formation: -1074.523 kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000CO3-2 +1.000H2O = FeCO3OH- + log_k -4.03 #98KIN in 99CHIb + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000CO3-2 = Fe(CO3)2-2 + log_k 7.45 #98KIN in 99CHIb + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000Ox-2 = Fe(Ox) + log_k 4.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000Ox-2 = Fe(Ox)2-2 + log_k 6.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +3.000Ox-2 = Fe(Ox)3-4 + log_k 5.22 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000H+ +1.000Cit-3 = Fe(H2Cit)+ + log_k 24.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000Cit-3 = Fe(HCit) + log_k 10.02 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000Cit-3 = Fe(Cit)- + log_k 6.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000Cit-3 +1.000H2O = Fe(OH)(Cit)-2 + log_k 1.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000Nta-3 = Fe(HNta) + log_k 12.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000Nta-3 = Fe(Nta)- + log_k 10.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000Nta-3 +1.000H2O = Fe(OH)(Nta)-2 + log_k -0.12 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000Nta-3 = Fe(Nta)2-4 + log_k 13.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000Edta-4 = Fe(HEdta)- + log_k 18.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000Edta-4 = Fe(Edta)-2 + log_k 16.02 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000Edta-4 +1.000H2O = Fe(OH)(Edta)-3 + log_k 6.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -2.000H+ +1.000Edta-4 +2.000H2O = Fe(OH)2(Edta)-4 + log_k -4.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000CO3-2 = FeHCO3+ + log_k 11.77 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +6.000Cn- = Fe(Cn)6-4 + log_k 35.4 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000NH3 = Fe(NH3)+2 + log_k 1.3 #82SCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000NH3 = Fe(NH3)2+2 + log_k 2.1 #82SCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +4.000NH3 = Fe(NH3)4+2 + log_k 3.6 #82SCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000HS- = Fe(HS)+ + log_k 4.34 #04CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000HS- = Fe(HS)2 + log_k 6.45 #04CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -8.000H+ -3.000e- +4.000H2O = MnO4-3 + log_k -113 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cu+2 +1.000e- = Cu+ + log_k 2.64 # + delta_h 6.77 kJ/mol # + # Enthalpy of formation: 71.67 kJ/mol 82WAG/EVA + + ++1.000Cu+2 +1.000SeO4-2 = Cu(SeO4) + log_k 2.2 #Upper value suggested in 05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000CO3-2 = CaCO3 + log_k 3.22 #96BOU + delta_h 14.83 kJ/mol # + # Enthalpy of formation: -1203.4 kJ/mol 96BOU + + ++1.000Ba+2 +1.000F- = BaF+ + log_k 0.4 # + delta_h 6.697 kJ/mol # + # Enthalpy of formation: -863.452 kJ/mol 97SVE/SHO + + ++1.000Ca+2 +1.000H+ +1.000CO3-2 = Ca(HCO3)+ + log_k 11.43 #96BOU + delta_h -23.597 kJ/mol # + # Enthalpy of formation: -1241.827 kJ/mol + + + ++1.000Ca+2 +1.000SO4-2 = Ca(SO4) + log_k 2.31 #53BEL/GEO + delta_h 4.292 kJ/mol # + # Enthalpy of formation: -1448.048 kJ/mol + + ++1.000Ca+2 +1.000B(OH)4- = CaB(OH)4+ + log_k 1.8 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000F- = CaF+ + log_k 0.94 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + delta_h 17.238 kJ/mol # + # Enthalpy of formation: -861.112 kJ/mol + + ++1.000Ca+2 +1.000I- = CaI+ + log_k 0.14 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000I- = CaI2 + log_k -0.02 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000NH3 = Ca(NH3)+2 + log_k -0.1 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000NH3 = Ca(NH3)2+2 + log_k -0.7 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +3.000NH3 = Ca(NH3)3+2 + log_k -1.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +4.000NH3 = Ca(NH3)4+2 + log_k -2.6 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000H2(PO4)- = Ca(HPO4) + log_k -4.37 #68CHU/MAR + delta_h 17.565 kJ/mol # + # Enthalpy of formation: -1828.035 kJ/mol + + ++1.000Ca+2 -2.000H+ +1.000H2(PO4)- = Ca(PO4)- + log_k -13.11 #68CHU/MAR + delta_h 38.532 kJ/mol # + # Enthalpy of formation: -1807.068 kJ/mol + + ++1.000Ca+2 +1.000H2(PO4)- = Ca(H2PO4)+ + log_k 1.5 #68CHU/MAR + delta_h 7.777 kJ/mol # + # Enthalpy of formation: -1837.823 kJ/mol + + ++1.000Ca+2 +1.000Pyrophos-4 = Ca(Pyrophos)-2 + log_k 7.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000H+ +1.000Pyrophos-4 = Ca(HPyrophos)- + log_k 13.8 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000S2O3-2 = Cd(S2O3) + log_k 2.46 # + delta_h 5.405 kJ/mol # + # Enthalpy of formation: -722.801 kJ/mol 74NAU/RYZ + + ++1.000Cd+2 -1.000H+ -2.000e- +1.000Cn- +1.000HSe- = Cd(SeCn)+ + log_k 15.27 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- = Cd(SeCn)2 + log_k 29.39 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -3.000H+ -6.000e- +3.000Cn- +3.000HSe- = Cd(SeCn)3- + log_k 42.89 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -4.000H+ -8.000e- +4.000Cn- +4.000HSe- = Cd(SeCn)4-2 + log_k 56.71 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +2.000HS- = Cd(HS)2 + log_k 14.43 #99WAN/TES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000HS- = CdHS+ + log_k 7.38 #99WAN/TES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -1.000H+ +1.000H2(PO4)- = CdHPO4 + log_k -2.38 #01AYA/MAD + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000H4(SiO4) = Ca(H3SiO4)+ + log_k -8.83 #97SVE/SHO + delta_h 31.633 kJ/mol # + # Enthalpy of formation: -1972.561 kJ/mol + + ++1.000Ca+2 +1.000S2O3-2 = Ca(S2O3) + log_k 1.9 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de Hatches3.0) + #delta_h kJ/mol # + # Enthalpy of formation: -1191.5 kJ/mol + + ++1.000Cd+2 +1.000SeO4-2 = Cd(SeO4) + log_k 2.27 #05OLI/NOL + delta_h 8.3 kJ/mol #05OLI/NOL + # Enthalpy of formation: -671.12 kJ/mol + + ++1.000Zn+2 -1.000H+ -2.000e- +1.000Cn- +1.000HSe- = Zn(SeCn)+ + log_k 14.24 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Zn+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- = Zn(SeCn)2 + log_k 27.73 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Pyrophos-4 = Ni(Pyrophos)-2 + log_k 8.73 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000Pyrophos-4 = NiHPyrophos- + log_k 14.54 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -3.000H+ +1.000H2(PO4)- +2.000H2O = Ni(OH)2(HPO4)-2 + log_k -23.24 #95LEM + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Cl- = NiCl+ + log_k 0.08 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Ox-2 = Ni(Ox) + log_k 5.19 #05HUM/AND + delta_h 0 kJ/mol # + # Enthalpy of formation: -885.672 kJ/mol + + ++1.000Ni+2 +2.000Ox-2 = Ni(Ox)2-2 + log_k 7.64 #05HUM/AND + delta_h -7.8 kJ/mol # + # Enthalpy of formation: -1724.132 kJ/mol + + ++1.000Ni+2 +2.000H+ +1.000Cit-3 = Ni(H2Cit)+ + log_k 13.19 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000Cit-3 = Ni(HCit) + log_k 10.52 #05HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Cit-3 = Ni(Cit)- + log_k 6.76 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000Cit-3 = Ni(Cit)2-4 + log_k 8.5 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Nta-3 = Ni(Nta)- + log_k 12.75 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000Nta-3 = Ni(Nta)2-4 + log_k 16.95 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -1.000H+ +1.000Nta-3 +1.000H2O = Ni(OH)(Nta)-2 + log_k 1.47 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000Edta-4 = Ni(HEdta)- + log_k 24.2 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Edta-4 = Ni(Edta)-2 + log_k 20.54 #05HUM/AND + delta_h -26.1 kJ/mol # + # Enthalpy of formation: -1785.912 kJ/mol + + ++1.000Ni+2 +1.000NH3 = Ni(NH3)+2 + log_k 2.61 #70LET/ROC in 82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000NH3 = Ni(NH3)2+2 + log_k 4.76 #70LET/ROC in 82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +3.000NH3 = Ni(NH3)3+2 + log_k 6.79 #70LET/ROC in 82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +4.000NH3 = Ni(NH3)4+2 + log_k 8.34 #70LET/ROC in 82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000S2O3-2 = Ni(S2O3) + log_k 2.06 #51DEU/HEI in 64SIL/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000HS- = NiHS+ + log_k 5.5 #02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000HS- = Ni(HS)2 + log_k 11.1 #02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +4.000Cn- = Ni(Cn)4-2 + log_k 30.2 # + delta_h -180.7 kJ/mol #05GAM/BUG + # Enthalpy of formation: 353.688 kJ/mol + + ++1.000Ni+2 +5.000Cn- = Ni(Cn)5-3 + log_k 28.5 # + delta_h -191.1 kJ/mol #05GAM/BUG + # Enthalpy of formation: 490.638 kJ/mol + + ++1.000Ni+2 +1.000Scn- = Ni(Scn)+ + log_k 1.81 # + delta_h -11.8 kJ/mol #05GAM/BUG + # Enthalpy of formation: 9.588 kJ/mol + + ++1.000Ni+2 +2.000Scn- = Ni(Scn)2 + log_k 2.69 # + delta_h -21 kJ/mol #05GAM/BUG + # Enthalpy of formation: 76.788 kJ/mol + + ++1.000Ni+2 +3.000Scn- = Ni(Scn)3- + log_k 3.02 # + delta_h -29 kJ/mol #05GAM/BUG + # Enthalpy of formation: 145.188 kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000AsO4-3 = NiHAsO4 + log_k 14.5 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000H2O = Ca(OH)+ + log_k -12.78 #87GAR/PAR + delta_h 77.206 kJ/mol # + # Enthalpy of formation: -751.624 kJ/mol + + ++1.000Ca+2 +1.000IO3- = Ca(IO3)+ + log_k 0.4 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000CO3-2 = Mg(CO3) + log_k 2.98 #97SVE/SHO + delta_h 8.804 kJ/mol # + # Enthalpy of formation: -1133.426 kJ/mol + + ++1.000Mg+2 +1.000H+ +1.000CO3-2 = Mg(HCO3)+ + log_k 11.37 #95SHO/KOR + delta_h -12.859 kJ/mol # + # Enthalpy of formation: -1155.089 kJ/mol + + ++1.000Mg+2 +1.000SO4-2 = Mg(SO4) + log_k 2.23 #76SMI/MAR + delta_h 5.858 kJ/mol #76SMI/MAR + # Enthalpy of formation: -1370.482 kJ/mol + + ++1.000Mg+2 +1.000F- = MgF+ + log_k 1.8 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + delta_h 13.389 kJ/mol # + # Enthalpy of formation: -788.961 kJ/mol + + ++1.000Mg+2 +1.000I- = MgI+ + log_k 0.18 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000NH3 = Mg(NH3)+2 + log_k 0.1 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: -548.148 kJ/mol + + ++2.000Hg+2 +2.000e- = Hg2+2 + log_k 30.79 # + delta_h -173.55 kJ/mol # + # Enthalpy of formation: 166.87 kJ/mol 01LEM/FUG + + ++1.000Hg+2 -1.000H+ +1.000HSe- = HgSe + log_k 37.59 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hg+2 -2.000H+ +2.000HSe- = HgSe2-2 + log_k 32.63 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +3.000NH3 = Mg(NH3)3+2 + log_k -0.3 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: -710.444 kJ/mol + + ++1.000Mg+2 +4.000NH3 = Mg(NH3)4+2 + log_k -1 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: -791.592 kJ/mol + + ++1.000Mg+2 -2.000H+ +1.000H2(PO4)- = Mg(PO4)- + log_k -14.71 #81TUR/WHI + delta_h 31.17 kJ/mol #96BOU + # Enthalpy of formation: -1738.43 kJ/mol + + ++1.000Mg+2 -1.000H+ +1.000H2(PO4)- = Mg(HPO4) + log_k -4.3 #76SMI/MAR + delta_h 16.152 kJ/mol #76SMI/MAR + # Enthalpy of formation: -1753.448 kJ/mol + + ++1.000Mg+2 +1.000H2(PO4)- = Mg(H2PO4)+ + log_k 1.17 #81TUR/WHI + delta_h 13.514 kJ/mol #96BOU + # Enthalpy of formation: -1756.086 kJ/mol + + ++1.000Mg+2 +1.000Pyrophos-4 = Mg(Pyrophos)-2 + log_k 7.2 #76SMI/MAR + delta_h 12.542 kJ/mol # + # Enthalpy of formation: -2741.352 kJ/mol + + ++1.000Mg+2 +1.000S2O3-2 = Mg(S2O3) + log_k 1.82 #76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +2.000I- = PbI2 + log_k 3.15 #82HÖG + delta_h 7.106 kJ/mol # + # Enthalpy of formation: -105.534 kJ/mol + + ++1.000Pb+2 +1.000F- = PbF+ + log_k 2.27 #99LOT/OCH + delta_h -4.054 kJ/mol # + # Enthalpy of formation: -338.484 kJ/mol + + ++1.000Pb+2 +2.000F- = PbF2 + log_k 3.01 #99LOT/OCH + delta_h -8.881 kJ/mol # + # Enthalpy of formation: -678.661 kJ/mol + + ++1.000Pb+2 +2.000HS- = Pb(HS)2 + log_k 15.01 #06BLA/PIA + delta_h -65.579 kJ/mol # + # Enthalpy of formation: -97.259 kJ/mol + + ++1.000Pb+2 +3.000HS- = Pb(HS)3- + log_k 16.26 #06BLA/PIA + delta_h -73.328 kJ/mol # + # Enthalpy of formation: -121.308 kJ/mol + + ++1.000Pb+2 +1.000Pyrophos-4 = PbPyrophos-2 + log_k 8.33 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +4.000Cl- = CoCl4-2 + log_k -2.09 #06BLA/ING + delta_h 22.57 kJ/mol #06BLA/ING + # Enthalpy of formation: -703.35 kJ/mol + + ++1.000Mg+2 +1.000IO3- = Mg(IO3)+ + log_k 0.7 #estimation NEA87 08/2/95 ; + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 -1.000H+ +1.000H2O = Mg(OH)+ + log_k -11.68 #97SHO/SAS + delta_h 62.835 kJ/mol # + # Enthalpy of formation: -689.995 kJ/mol + + ++1.000Sr+2 -1.000H+ +1.000H2(PO4)- = Sr(HPO4) + log_k -4.7 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000H2(PO4)- = Sr(H2PO4)+ + log_k 0.83 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 -2.000H+ +1.000H2(PO4)- = Sr(PO4)- + log_k -13.56 #96BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Pyrophos-4 = Sr(Pyrophos)-2 + log_k 5.4 #76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000S2O3-2 = Sr(S2O3) + log_k 2.04 #76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ag+ -2.000H+ +2.000H2O = Ag(OH)2- + log_k -24 #76BAE/MES + delta_h 111.634 kJ/mol # + # Enthalpy of formation: -354.236 kJ/mol + + ++1.000Ag+ +2.000CO3-2 = Ag(CO3)2-3 + log_k 2.16 #97SVE/SHO + delta_h -28.044 kJ/mol # + # Enthalpy of formation: -1272.714 kJ/mol + + ++1.000Ag+ +1.000CO3-2 = AgCO3- + log_k 2.69 #97SVE/SHO + delta_h -22.832 kJ/mol # + # Enthalpy of formation: -592.272 kJ/mol + + ++1.000Ag+ +1.000NO3- = AgNO3 + log_k -0.29 #91BAL/NOR, 68WAG + delta_h -0.74 kJ/mol # + # Enthalpy of formation: -101.8 kJ/mol 82WAG/EVA + + ++1.000Ag+ +4.000Cl- = AgCl4-3 + log_k 5.51 #91BAL/NOR + delta_h -26.094 kJ/mol # + # Enthalpy of formation: -588.624 kJ/mol + + ++1.000Sr+2 -1.000H+ +1.000H2O = Sr(OH)+ + log_k -13.29 #76BAE/MES + delta_h 82.609 kJ/mol # + # Enthalpy of formation: -754.12 kJ/mol + + ++1.000Sr+2 +1.000CO3-2 = Sr(CO3) + log_k 2.81 #84BUS/PLU + delta_h 21.824 kJ/mol # + # Enthalpy of formation: -1204.306 kJ/mol + + ++1.000Sr+2 +1.000H+ +1.000CO3-2 = Sr(HCO3)+ + log_k 11.51 #84BUS/PLUS + delta_h 10.598 kJ/mol # + # Enthalpy of formation: -1215.533 kJ/mol + + ++1.000Sr+2 +1.000SO4-2 = Sr(SO4) + log_k 2.3 #06BLA/ING + delta_h 7.029 kJ/mol #06BLA/ING + # Enthalpy of formation: -1453.211 kJ/mol + + ++1.000Sr+2 +1.000Cl- = SrCl+ + log_k 0.23 #96BOU + delta_h 4.924 kJ/mol # + # Enthalpy of formation: -713.054 kJ/mol + + ++1.000Sr+2 +1.000F- = SrF+ + log_k 0.3 # + delta_h 16.74 kJ/mol # + # Enthalpy of formation: -869.51 kJ/mol + + ++1.000Sr+2 +2.000F- = SrF2 + log_k 2.02 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000I- = SrI+ + log_k 0.14 #estimation NEA87 01/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000I- = SrI2 + log_k -0.04 #estimation NEA87 01/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000NH3 = Sr(NH3)+2 + log_k -0.55 #estimation NEA87 08/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000NO3- = Sr(NO3)+ + log_k 0.6 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000NO3- = Sr(NO3)2 + log_k 0.31 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000IO3- = Sr(IO3)+ + log_k 0.33 #estimation NEA87 01/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000IO3- = Sr(IO3)2 + log_k -0.55 #estimation NEA87 01/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Cn- = Sr(Cn)+ + log_k 0.71 #estimation NEA87 08/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000Cn- = Sr(Cn)2 + log_k 0.2 #estimation NEA87 08/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + + ++1.000K+ +1.000I- = KI + log_k -1.57 #estimation NEA87 08/2/95 + delta_h 9.011 kJ/mol # + # Enthalpy of formation: -299.909 kJ/mol + + ++1.000K+ -1.000H+ +1.000H2(PO4)- = K(HPO4)- + log_k -6.4 #97MAR/SMI + delta_h 31.589 kJ/mol #97MAR/SMI + # Enthalpy of formation: -1523.151 kJ/mol + + ++1.000K+ +1.000Pyrophos-4 = K(Pyrophos)-3 + log_k 2.1 #76MAR/SMI + delta_h 7.113 kJ/mol #76MAR/SMI + # Enthalpy of formation: -2531.921 kJ/mol + + ++1.000K+ +1.000IO3- = K(IO3) + log_k 0.02 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000CO3-2 = Na(CO3)- + log_k 1.27 #90NOR/PLU + delta_h 37.279 kJ/mol #90NOR/PLU + # Enthalpy of formation: -878.291 kJ/mol + + ++1.000Mg+2 +1.000Cl- = MgCl+ + log_k 0.35 #96BOU + delta_h -1.729 kJ/mol # + # Enthalpy of formation: -635.809 kJ/mol + + ++1.000Na+ +1.000I- = NaI + log_k -1.52 #estimation NEA87 08/2/95 + delta_h 7.252 kJ/mol # + # Enthalpy of formation: -289.868 kJ/mol + + ++1.000Al+3 +1.000Ox-2 = Al(Ox)+ + log_k 9.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +2.000Ox-2 = Al(Ox)2- + log_k 15.39 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +3.000Ox-2 = Al(Ox)3-3 + log_k 18.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Al+3 -2.000H+ +4.000Ox-2 +2.000H2O = Al2(Ox)4(OH)2-4 + log_k -6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Al+3 -3.000H+ +3.000Ox-2 +3.000H2O = Al3(Ox)3(OH)3 + log_k 16 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000Al+3 -4.000H+ +4.000Ox-2 +4.000H2O = Al4(Ox)4(OH)4 + log_k 21 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000H+ +1.000Cit-3 = Al(HCit)+ + log_k 12.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000Cit-3 = Al(Cit) + log_k 9.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +1.000Cit-3 +1.000H2O = Al(OH)(Cit)- + log_k 8.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +2.000Cit-3 = Al(Cit)2-3 + log_k 14.13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +2.000Cit-3 +1.000H2O = Al(Cit)2(OH)-4 + log_k 10.19 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Al+3 -4.000H+ +3.000Cit-3 +4.000H2O = Al3(Cit)3(OH)4-4 + log_k 20.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000Nta-3 = Al(Nta) + log_k 13.23 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000H+ +1.000Nta-3 = Al(HNta)+ + log_k 15.13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +1.000Nta-3 +1.000H2O = Al(OH)(Nta)- + log_k 6.79 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -2.000H+ +1.000Nta-3 +2.000H2O = Al(Nta)(OH)2-2 + log_k -0.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +2.000Nta-3 = Al(Nta)2-3 + log_k 20.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000H+ +1.000Edta-4 = Al(HEdta) + log_k 21.82 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000Edta-4 = Al(Edta)- + log_k 19.08 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +1.000Edta-4 +1.000H2O = Al(OH)(Edta)-2 + log_k 13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000S2O3-2 = Na(S2O3)- + log_k 0.61 # + delta_h 4.656 kJ/mol # + # Enthalpy of formation: -887.97 kJ/mol 82WAG/EVA + + ++1.000Al+3 -2.000H+ +1.000Edta-4 +2.000H2O = Al(OH)2(Edta)-3 + log_k 2.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -2.000H+ +1.000F- +2.000H2O = Al(OH)2F + log_k -4.21 # + delta_h 118.636 kJ/mol # + # Enthalpy of formation: -1326.774 kJ/mol 01TAG/SCH + + ++1.000Al+3 -2.000H+ +2.000F- +2.000H2O = Al(OH)2F2- + log_k -1.99 # + delta_h 134.839 kJ/mol # + # Enthalpy of formation: -1645.921 kJ/mol 01TAG/SCH + + ++1.000Al+3 -1.000H+ +1.000H4(SiO4) = AlH3SiO4+2 + log_k -2.38 #01TAG/SCH + delta_h 77.389 kJ/mol # + # Enthalpy of formation: -1922.205 kJ/mol + + ++1.000Al+3 -1.000H+ +2.000F- +1.000H2O = AlOHF2 + log_k 0.21 # + delta_h 139.337 kJ/mol # + # Enthalpy of formation: -1355.593 kJ/mol 01TAG/SCH + + ++1.000Na+ +1.000Al+3 -4.000H+ +4.000H2O = NaAl(OH)4 + log_k -23.63 # + delta_h 190.348 kJ/mol # + # Enthalpy of formation: -1731.712 kJ/mol 95POK/HEL + + ++1.000Al+3 +1.000H+ +1.000Ox-2 = Al(HOx)+2 + log_k 7.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000IO3- = Na(IO3) + log_k 0.06 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000SO4-2 = Fe(SO4)+ + log_k 4.1 #95BOU in 98CHI + delta_h 16.359 kJ/mol # + # Enthalpy of formation: -941.981 kJ/mol + + ++1.000Fe+3 +1.000Cl- = FeCl+2 + log_k 1.4 #95BOU in 98CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000Cl- = FeCl2+ + log_k 2.1 #95BOU in 98CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 -1.000H+ +1.000H4(SiO4) = Mg(H3SiO4)+ + log_k -8.58 #97SVE/SHO + delta_h 27.114 kJ/mol # + # Enthalpy of formation: -1901.08 kJ/mol + + ++1.000Cs+ +1.000Cit-3 = Cs(Cit)-2 + log_k 0.98 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000Br- = MgBr+ + log_k -0.14 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cs+ +1.000Edta-4 = Cs(Edta)-3 + log_k 1.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cs+ +1.000Nta-3 = Cs(Nta)-2 + log_k 0.85 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cs+ +1.000Br- = CsBr + log_k 0.09 # + delta_h 5.922 kJ/mol # + # Enthalpy of formation: -373.488 kJ/mol + + ++1.000Mg+2 +1.000SeO4-2 = Mg(SeO4) + log_k 2.2 #05OLI/NOL + delta_h -6.614 kJ/mol # + # Enthalpy of formation: -1077.114 kJ/mol + + ++1.000NpO2+2 -2.000H+ +2.000H2(PO4)- = NpO2(HPO4)2-2 + log_k -4.92 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +1.000Nta-3 = NpO2(Nta)- + log_k 11 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +1.000H2(PO4)- = NpO2H2PO4+ + log_k 3.32 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000NpO2+2 -5.000H+ +5.000H2O = (NpO2)3(OH)5+ + log_k -17.12 #01LEM/FUG + delta_h 110.667 kJ/mol # + # Enthalpy of formation: -3900.682 kJ/mol + + ++1.000TcO(OH)2 +1.000H+ +1.000Nta-3 -1.000H2O = TcO(OH)(Nta)-2 + log_k 13.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +1.000H+ +1.000CO3-2 = Tc(OH)3CO3- + log_k 10.96 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +2.000H+ -2.000H2O = TcO+2 + log_k 2.58 #97NGU/LAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +1.000H+ +2.000Nta-3 -1.000H2O = TcO(OH)(Nta)2-5 + log_k 11.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +1.000H+ +1.000Edta-4 -1.000H2O = TcO(OH)(Edta)-3 + log_k 19 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 -4.000H+ -3.000e- +1.000H2O = TcO4- + log_k -29.43 # + delta_h 305.75 kJ/mol # + # Enthalpy of formation: -729.4 kJ/mol 99RAR/RAN + + ++1.000Eu+3 +3.000CO3-2 = Eu(CO3)3-3 + log_k 14.8 #05VER/VIT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000e- = Eu+2 + log_k -5.97 # + delta_h 77.729 kJ/mol # + # Enthalpy of formation: -527.602 kJ/mol 92JOH/OEL + + ++1.000Eu+3 -1.000H+ +1.000H4(SiO4) = EuSiO(OH)3+2 + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000NO3- = Eu(NO3)+2 + log_k 0.8 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +3.000F- = EuF3 + log_k 10.6 #95SPA/BRU + delta_h -8.343 kJ/mol # + # Enthalpy of formation: -1619.724 kJ/mol + + ++1.000Ba+2 +1.000CO3-2 = Ba(CO3) + log_k 2.71 #86BUS/PLU + delta_h 14.841 kJ/mol #86BUS/PLU + # Enthalpy of formation: -1195.189 kJ/mol + + ++1.000Ba+2 +1.000SO4-2 = Ba(SO4) + log_k 2.7 #76SMI/MAR + delta_h 7.367 kJ/mol # + # Enthalpy of formation: -1436.773 kJ/mol + + ++1.000Fe+3 +1.000F- = FeF+2 + log_k 6.13 #92PEA/BER in 98CHI + delta_h 11.297 kJ/mol # + # Enthalpy of formation: -373.053 kJ/mol + + ++1.000Fe+3 +2.000F- = FeF2+ + log_k 10.8 #92PEA/BER in 98CHI + delta_h 19.665 kJ/mol # + # Enthalpy of formation: -700.035 kJ/mol + + ++1.000Mg+2 +2.000I- = MgI2 + log_k 0.03 #estimation NEA87 08/2/95 ; + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +3.000F- = FeF3 + log_k 14 #92PEA/BER in 98CHI + delta_h 22.595 kJ/mol # + # Enthalpy of formation: -1032.455 kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000H2(PO4)- = Fe(HPO4)+ + log_k 1.63 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H2(PO4)- = Fe(H2PO4)+2 + log_k 5.42 #USGS original + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000H4(SiO4) = Fe(H3SiO4)+2 + log_k 0.36 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Ox-2 = Sn(Ox) + log_k 6.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000H+ +1.000CO3-2 = SnHCO3+ + log_k 14.9 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000Ox-2 = Sn(Ox)2-2 + log_k 12.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 -1.000H+ +1.000Cl- +1.000H2O = Sn(OH)Cl + log_k -3.1 #52VAN/RHO recalculated in 02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +3.000Ox-2 = Sn(Ox)3-4 + log_k 17.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Cit-3 = Sn(Cit)- + log_k 8.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000Cit-3 = Sn(Cit)2-4 + log_k 11.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Nta-3 = Sn(Nta)- + log_k 13.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000H+ +1.000Edta-4 = Sn(H2Edta) + log_k 24.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000H+ +1.000Edta-4 = Sn(HEdta)- + log_k 23.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Edta-4 = Sn(Edta)-2 + log_k 24.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000CO3-2 = Sn(CO3)2-2 + log_k 17.85 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000CO3-2 = Sn(CO3) + log_k 9.72 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 -1.000H+ +1.000H2(PO4)- = SnHPO4 + log_k 2.29 #00CIA/MUL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 -2.000H+ +1.000H2(PO4)- = SnPO4- + log_k -1.56 #00CIA/MUL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +4.000Cl- = SnCl4-2 + log_k 3.33 #62HAI/ZOL in 99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000SeO3-2 = Fe(HSeO3)+2 + log_k 12.35 #01SEB/POT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000H2O = Fe(OH)+2 + log_k -2.19 #76BAE/MES in 98CHI + delta_h 43.514 kJ/mol # + # Enthalpy of formation: -291.316 kJ/mol + + ++1.000Fe+3 -2.000H+ +2.000H2O = Fe(OH)2+ + log_k -5.67 #76BAE/MES in 98CHI + delta_h 71.546 kJ/mol # + # Enthalpy of formation: -549.114 kJ/mol + + ++1.000Fe+3 -3.000H+ +3.000H2O = Fe(OH)3 + log_k -12.56 #91PEA/VER in 98CHI + delta_h 103.764 kJ/mol # + # Enthalpy of formation: -802.726 kJ/mol + + ++1.000Fe+3 -4.000H+ +4.000H2O = Fe(OH)4- + log_k -21.6 #76BAE/MES in 76CHI + delta_h 133.471 kJ/mol # + # Enthalpy of formation: -1058.849 kJ/mol + + ++1.000Sn+4 +4.000CO3-2 = Sn(CO3)4-4 + log_k 38.14 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +5.000CO3-2 = Sn(CO3)5-6 + log_k 44.47 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +2.000Cl- = SnCl2+2 + log_k 10.22 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +3.000Cl- = SnCl3+ + log_k 13.62 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +4.000Cl- = SnCl4 + log_k 14.85 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +5.000Cl- = SnCl5- + log_k 16.6 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +6.000Cl- = SnCl6-2 + log_k 17.24 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Fe+3 -2.000H+ +2.000H2O = Fe2(OH)2+4 + log_k -2.95 #91PEA/BER in 98CHI + delta_h 56.484 kJ/mol # + # Enthalpy of formation: -613.175 kJ/mol + + ++1.000Fe+2 +1.000Cl- = FeCl+ + log_k 0.14 #91PEA/BER in 98CHI + delta_h -0.078 kJ/mol # + # Enthalpy of formation: -257.158 kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000H2(PO4)- = Fe(HPO4) + log_k -3.61 #USGS original + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H2(PO4)- = Fe(H2PO4)+ + log_k 2.69 #USGS original + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000H+ +1.000Ox-2 = Th(HOx)+3 + log_k 11 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Ox-2 = Th(Ox)+2 + log_k 9.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000H+ +2.000Ox-2 = Th(HOx)2+2 + log_k 18.13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000Ox-2 = Th(Ox)2 + log_k 17.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +3.000Ox-2 = Th(Ox)3-2 + log_k 26.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +4.000Ox-2 = Th(Ox)4-4 + log_k 29.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +4.000H+ +4.000Ox-2 = Th(HOx)4 + log_k 24.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Th+4 -1.000H+ +1.000Ox-2 +1.000H2O = Th2(Ox)(OH)+5 + log_k 26.24 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Cit-3 = Th(Cit)+ + log_k 16.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000Cit-3 = Th(Cit)2-2 + log_k 25.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Nta-3 = Th(Nta)+ + log_k 17.15 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -1.000H+ +1.000Nta-3 +1.000H2O = Th(OH)(Nta) + log_k 25.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -2.000H+ +1.000Nta-3 +2.000H2O = Th(OH)2(Nta)- + log_k 35.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000H+ +1.000Edta-4 = Th(HEdta)+ + log_k 28.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Edta-4 = Th(Edta) + log_k 26.95 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -1.000H+ +1.000Edta-4 +1.000H2O = Th(OH)(Edta)- + log_k 19.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000Th+4 -12.000H+ +12.000H2O = Th4(OH)12+4 + log_k -26.6 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +3.000SO4-2 = Th(SO4)3-2 + log_k 10.75 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -1.000H+ +4.000CO3-2 +1.000H2O = Th(OH)(CO3)4-5 + log_k 21.6 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -2.000H+ +1.000CO3-2 +2.000H2O = Th(OH)2(CO3) + log_k 2.5 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -2.000H+ +2.000CO3-2 +2.000H2O = Th(OH)2(CO3)2-2 + log_k 8.8 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +1.000CO3-2 +4.000H2O = Th(OH)4(CO3)-2 + log_k -15.6 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -3.000H+ +1.000HIsa- +3.000H2O = Th(OH)3(HIsa) + log_k -5.65 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -3.000H+ +2.000HIsa- +3.000H2O = Th(OH)3(HIsa)2- + log_k -3.5 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +1.000HIsa- +4.000H2O = Th(OH)4(HIsa)- + log_k -11.4 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +2.000HIsa- +4.000H2O = Th(OH)4(HIsa)2-2 + log_k -11.4 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Th+4 -4.000H+ +2.000HIsa- +4.000H2O = CaTh(OH)4(HIsa)2 + log_k -3.6 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -3.000H+ +1.000HGlu- +3.000H2O = Th(OH)3(HGlu) + log_k -6.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +1.000HGlu- +4.000H2O = Th(OH)4(HGlu)- + log_k -13.2 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -5.000H+ +1.000HGlu- +4.000H2O = Th(OH)4(Glu)-2 + log_k -22.4 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Th+4 -2.000H+ +2.000Edta-4 +2.000H2O = (Th(OH)(Edta))2-2 + log_k 43.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -1.000H+ +1.000H4(SiO4) = UO2SiO(OH)3+ + log_k -1.84 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 +2.000Cit-3 = (UO2)2(Cit)2-2 + log_k 21.3 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++11.000UO2+2 -12.000H+ +6.000CO3-2 +12.000H2O = (UO2)11(CO3)6(OH)12-2 + log_k 36.43 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -6.000H+ -6.000e- +1.000Br- +3.000H2O = UO2BrO3+ + log_k -145.54 #92GRE/FUG + delta_h 912.3 kJ/mol # + # Enthalpy of formation: -1085.6 kJ/mol + + ++1.000UO2+2 -6.000H+ -6.000e- +1.000Cl- +3.000H2O = UO2ClO3+ + log_k -145.74 #92GRE/FUG + delta_h 916.67 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1126.9 kJ/mol + + ++1.000UO2+2 +1.000Ox-2 = UO2(Ox) + log_k 7.13 #05HUM/AND + delta_h 25.36 kJ/mol # + # Enthalpy of formation: -1824.3 kJ/mol 05HUM/AND + + ++1.000UO2+2 +2.000Ox-2 = UO2(Ox)2-2 + log_k 11.65 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +3.000Ox-2 = UO2(Ox)3-4 + log_k 13.8 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000H+ +1.000Cit-3 = UO2(HCit) + log_k 11.36 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000Cit-3 = UO2(Cit)- + log_k 8.96 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000H+ +1.000Nta-3 = UO2(HNta) + log_k 9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000Nta-3 = UO2(Nta)- + log_k 10.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000H+ +1.000Edta-4 = UO2(HEdta)- + log_k 19.61 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000Edta-4 = UO2(Edta)-2 + log_k 13.7 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 +1.000Edta-4 = (UO2)2(Edta) + log_k 20.6 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +3.000SO4-2 = UO2(SO4)3-4 + log_k 3.02 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +2.000SeO4-2 = UO2(SeO4)2-2 + log_k 3.1 #99DJO/PIZ recalculated in 05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -6.000H+ -6.000e- +1.000I- +3.000H2O = UO2IO3+ + log_k -109.56 #92GRE/FUG + delta_h 704.37 kJ/mol # + # Enthalpy of formation: -1228.9 kJ/mol + + ++1.000UO2+2 -12.000H+ -12.000e- +2.000I- +6.000H2O = UO2(IO3)2 + log_k -219.54 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000HIsa- = UO2(HIsa)+ + log_k 3.7 #04RAO/GAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +2.000HIsa- = UO2(HIsa)2 + log_k 6.6 #04RAO/GAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +3.000HIsa- = UO2(HIsa)3- + log_k 8.5 #04RAO/GAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -4.000H+ +1.000HIsa- +4.000H2O = UO2(OH)4(HIsa)-3 + log_k -28.1 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000H2O = Fe(OH)+ + log_k -9.5 #76BAE/MES in 99CHIa + delta_h 55.304 kJ/mol # + # Enthalpy of formation: -320.526 kJ/mol + + ++1.000Fe+2 +1.000SeO4-2 = Fe(SeO4) + log_k 2.71 #01SEB/POT + delta_h -12.601 kJ/mol # + # Enthalpy of formation: -706.101 kJ/mol + + ++1.000Mn+2 +1.000H+ +1.000CO3-2 = Mn(HCO3)+ + log_k 11.61 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000SO4-2 = Mn(SO4) + log_k 2.25 #95CHI + delta_h 14.1 kJ/mol # + # Enthalpy of formation: -1115.99 kJ/mol + + ++1.000Mn+2 +1.000Cl- = MnCl+ + log_k 0.3 # + delta_h 18.466 kJ/mol # + # Enthalpy of formation: -369.364 kJ/mol + + ++1.000Mn+2 +2.000Cl- = MnCl2 + log_k 0.25 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +3.000Cl- = MnCl3- + log_k -0.31 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000I- = MnI+ + log_k 0.23 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000NH3 = Mn(NH3)+2 + log_k 0.7 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +2.000NH3 = Mn(NH3)2+2 + log_k 1.2 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -1.000H+ +1.000H2(PO4)- = Mn(HPO4) + log_k -3.26 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000Pyrophos-4 = Mn(Pyrophos)-2 + log_k 6 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000S2O3-2 = Mn(S2O3) + log_k 1.9 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000NO3- = PuO2NO3+ + log_k 0.3 #In analogy to U + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000Ox-2 = PuO2(Ox) + log_k 7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +2.000Ox-2 = PuO2(Ox)2-2 + log_k 10.5 #73POR/PAO in 96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000Nta-3 = PuO2(Nta)- + log_k 11 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+ -1.000H+ +1.000H2O = PuO2OH + log_k -11.3 #01LEM/FUG + delta_h 71.826 kJ/mol # + # Enthalpy of formation: -1124.131 kJ/mol + + ++1.000PuO2+ +1.000CO3-2 = PuO2CO3- + log_k 5.12 #01LEM/FUG + delta_h 44.874 kJ/mol # + # Enthalpy of formation: -1540.483 kJ/mol + + ++1.000PuO2+ +1.000Nta-3 = PuO2(Nta)-2 + log_k 7.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+ +4.000H+ +1.000e- -2.000H2O = Pu+4 + log_k 17.45 # + delta_h -201.428 kJ/mol # + # Enthalpy of formation: -539.895 kJ/mol 01LEM/FUG + + ++1.000Pu+4 +1.000Ox-2 = Pu(Ox)+2 + log_k 11.4 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +2.000Ox-2 = Pu(Ox)2 + log_k 20.6 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +3.000Ox-2 = Pu(Ox)3-2 + log_k 26.5 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +4.000Ox-2 = Pu(Ox)4-4 + log_k 28.3 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000Nta-3 = Pu(Nta)+ + log_k 21 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000Edta-4 = Pu(Edta) + log_k 31.8 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -2.000H+ +2.000CO3-2 +2.000H2O = Pu(CO3)2(OH)2-2 + log_k 16.76 #99RAI/HES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000H+ +1.000H2(PO4)- = PuH3PO4+4 + log_k 4.54 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -3.000H+ +1.000HIsa- +3.000H2O = Pu(OH)3(HIsa) + log_k 4.75 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -3.000H+ +2.000HIsa- +3.000H2O = Pu(OH)3(HIsa)2- + log_k 6.86 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -4.000H+ +1.000HIsa- +4.000H2O = Pu(OH)4(HIsa)- + log_k -3.6 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -4.000H+ +2.000HIsa- +4.000H2O = Pu(OH)4(HIsa)2-2 + log_k 0.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -3.000H+ +1.000HGlu- +3.000H2O = Pu(OH)3(HGlu) + log_k 4.75 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -4.000H+ +1.000HGlu- +4.000H2O = Pu(OH)4(HGlu)- + log_k -2.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 -2.000H+ +1.000H2(PO4)- = PuPO4 + log_k -7.92 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 -4.000H+ +2.000H2(PO4)- = Pu(PO4)2-3 + log_k -19.73 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000Nta-3 = Pu(Nta) + log_k 13.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000H+ +1.000Edta-4 = Pu(HEdta) + log_k 22.02 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000Edta-4 = Pu(Edta)- + log_k 20.18 #05HUM/AND + delta_h -8.7 kJ/mol # + # Enthalpy of formation: -2305.29 kJ/mol + + ++1.000Mn+2 +1.000Scn- = Mn(Scn)+ + log_k 1.4 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000IO3- = Mn(IO3)+ + log_k 0.84 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +2.000IO3- = Mn(IO3)2 + log_k 0.13 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000SeO4-2 = Mn(SeO4) + log_k 2.43 #05OLI/NOL + delta_h -1.282 kJ/mol # + # Enthalpy of formation: -825.582 kJ/mol + + ++1.000Mn+2 -1.000H+ +1.000H2O = Mn(OH)+ + log_k -10.59 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -3.000H+ +3.000H2O = Mn(OH)3- + log_k -34.8 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -2.000H+ +2.000H2O = U(OH)2+2 + log_k -1.1 #01NEC/KIM + delta_h 59.974 kJ/mol # + # Enthalpy of formation: -1102.886 kJ/mol + + ++1.000U+4 -3.000H+ +3.000H2O = U(OH)3+ + log_k -4.7 #01NEC/KIM + delta_h 82.944 kJ/mol # + # Enthalpy of formation: -1365.746 kJ/mol + + ++1.000U+4 +1.000Nta-3 = U(Nta)+ + log_k 20 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000Edta-4 = U(Edta) + log_k 29.5 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -1.000H+ +1.000Edta-4 +1.000H2O = U(OH)(Edta)- + log_k 24.6 #63ERM/KRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -3.000H+ +1.000HIsa- +3.000H2O = U(OH)3(HIsa) + log_k 0.29 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -3.000H+ +2.000HIsa- +3.000H2O = U(OH)3(HIsa)2- + log_k 2.4 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -4.000H+ +1.000HIsa- +4.000H2O = U(OH)4(HIsa)- + log_k -6.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -4.000H+ +2.000HIsa- +4.000H2O = U(OH)4(HIsa)2-2 + log_k -5.1 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -3.000H+ +1.000HGlu- +3.000H2O = U(OH)3(HGlu) + log_k 0.29 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -4.000H+ +1.000HGlu- +4.000H2O = U(OH)4(HGlu)- + log_k -5.94 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -2.000H+ +1.000Edta-4 +2.000H2O = U(OH)2(Edta)-2 + log_k 16.5 #63ERM/KRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000U+4 -2.000H+ +2.000Edta-4 +2.000H2O = (U(OH)(Edta))2-2 + log_k 51.7 #63ERM/KRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + + ++1.000Np+3 -2.000H+ +1.000H2(PO4)- = NpPO4 + log_k -7.83 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 -4.000H+ +2.000H2(PO4)- = Np(PO4)2-3 + log_k -19.57 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 -1.000H+ +1.000H2(PO4)- = NpHPO4+ + log_k -1.78 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 +1.000Nta-3 = Np(Nta) + log_k 13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 +1.000Edta-4 = Np(Edta)- + log_k 19.9 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 -2.000H+ +2.000H2(PO4)- = Np(HPO4)2- + log_k -5.38 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -2.000H+ +2.000H2O = Np(OH)2+2 + log_k 0.35 #03GUI/FAN + delta_h 54.53 kJ/mol # + # Enthalpy of formation: -1073.152 kJ/mol + + ++1.000Np+4 -3.000H+ +3.000H2O = Np(OH)3+ + log_k -2.8 #01NEC/KIM, 99NEC + delta_h 74.932 kJ/mol # + # Enthalpy of formation: -1338.58 kJ/mol + + ++1.000Np+4 -4.000H+ +1.000CO3-2 +4.000H2O = Np(OH)4(CO3)-2 + log_k -6.83 #93ERI/NDA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -2.000H+ +2.000CO3-2 +2.000H2O = Np(OH)2(CO3)2-2 + log_k 15.17 #99RAI/HES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000Br- = NpBr+3 + log_k 1.55 #Estimated by correlation with An(IV) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000Ox-2 = Np(Ox)+2 + log_k 12.4 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000Nta-3 = Np(Nta)+ + log_k 20.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +2.000Nta-3 = Np(Nta)2-2 + log_k 36.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000Edta-4 = Np(Edta) + log_k 31.2 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -4.000H+ +1.000HIsa- +4.000H2O = Np(OH)4(HIsa)- + log_k -4.06 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -4.000H+ +2.000HIsa- +4.000H2O = Np(OH)4(HIsa)2-2 + log_k -2.2 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -3.000H+ +1.000HIsa- +3.000H2O = Np(OH)3(HIsa) + log_k 3.27 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -3.000H+ +2.000HIsa- +3.000H2O = Np(OH)3(HIsa)2- + log_k 5.38 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -3.000H+ +1.000HGlu- +3.000H2O = Np(OH)3(HGlu) + log_k 3.27 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -4.000H+ +1.000HGlu- +4.000H2O = Np(OH)4(HGlu)- + log_k -3.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ -2.000H+ +2.000H2O = NpO2(OH)2- + log_k -23.6 #01LEM/FUG + delta_h 118.61 kJ/mol # + # Enthalpy of formation: -1431.23 kJ/mol + + ++1.000NpO2+ -1.000H+ +2.000CO3-2 +1.000H2O = NpO2(CO3)2OH-4 + log_k -5.31 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000Ox-2 = NpO2(Ox)- + log_k 3.9 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +2.000Ox-2 = NpO2(Ox)2-3 + log_k 5.8 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000Cit-3 = NpO2(Cit)-2 + log_k 3.68 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000H+ +1.000Nta-3 = NpO2(HNta)- + log_k 11.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000Nta-3 = NpO2(Nta)-2 + log_k 7.46 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ -1.000H+ +1.000Nta-3 +1.000H2O = NpO2(OH)(Nta)-3 + log_k -4.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000H+ +1.000Edta-4 = NpO2(HEdta)-2 + log_k 17.06 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000Edta-4 = NpO2(Edta)-3 + log_k 9.23 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +4.000H+ +1.000e- -2.000H2O = Np+4 + log_k 10.21 # + delta_h -149.501 kJ/mol # + # Enthalpy of formation: -556.022 kJ/mol 01LEM/FUG + + ++1.000NpO2+ -1.000H+ +1.000H2(PO4)- = NpO2HPO4- + log_k -4.26 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +2.000H+ +1.000Edta-4 = NpO2(H2Edta)- + log_k 22.51 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000NpO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (NpO2)2CO3(OH)3- + log_k -2.87 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 +3.000CO3-2 = Sm(CO3)3-3 + log_k 14.8 #05VER/VIT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++10.000H+ +8.000e- +2.000SO4-2 -5.000H2O = S2O3-2 + log_k 38.56 # + delta_h -262.756 kJ/mol # + # Enthalpy of formation: -652.286 kJ/mol 04CHI + + ++8.000H+ +6.000e- +2.000SO4-2 -4.000H2O = S2O4-2 + log_k 10.7 # + delta_h -78.14 kJ/mol # + # Enthalpy of formation: -735.5 kJ/mol 82WAG/EVA + + ++4.000H+ +2.000e- +1.000SO4-2 -2.000H2O = SO2 + log_k 5.41 # + delta_h 13.9 kJ/mol # + # Enthalpy of formation: -323.78 kJ/mol 85GOL/PAR + + ++16.000H+ +14.000e- +2.000SO4-2 -8.000H2O = S2-2 + log_k 56.85 # + delta_h -432.92 kJ/mol # + # Enthalpy of formation: 35.04 kJ/mol 04CHI + + ++24.000H+ +20.000e- +3.000SO4-2 -12.000H2O = S3-2 + log_k 94.57 # + delta_h -676 kJ/mol # + # Enthalpy of formation: 25.94 kJ/mol 74NAU/RYZ + + ++32.000H+ +26.000e- +4.000SO4-2 -16.000H2O = S4-2 + log_k 131.19 # + delta_h -912.91 kJ/mol # + # Enthalpy of formation: 23.01 kJ/mol 74NAU/RYZ + + ++40.000H+ +32.000e- +5.000SO4-2 -20.000H2O = S5-2 + log_k 167.59 # + delta_h -1148.56 kJ/mol # + # Enthalpy of formation: 21.34 kJ/mol 74NAU/RYZ + + ++12.000H+ +8.000e- +3.000SO4-2 -6.000H2O = S3O6-2 + log_k 25.96 # + delta_h -154.296 kJ/mol # + # Enthalpy of formation: -1167.336 kJ/mol 04CHI + + ++20.000H+ +14.000e- +4.000SO4-2 -10.000H2O = S4O6-2 + log_k 76.32 # + delta_h -445.178 kJ/mol # + # Enthalpy of formation: -1224.238 kJ/mol 04CHI + + ++28.000H+ +20.000e- +5.000SO4-2 -14.000H2O = S5O6-2 + log_k 97.28 # + delta_h -630.624 kJ/mol # + # Enthalpy of formation: -1175.704 kJ/mol 04CHI + + +-2.000e- +2.000SO4-2 = S2O8-2 + log_k -65.38 # + delta_h 473.98 kJ/mol # + # Enthalpy of formation: -1344.7 kJ/mol 82WAG/EVA + + +-1.000H+ -2.000e- +1.000SO4-2 +1.000H2O = HSO5- + log_k -60.21 # + delta_h 419.54 kJ/mol # + # Enthalpy of formation: -775.63 kJ/mol 88SHO/HEL + + ++9.000H+ +8.000e- +1.000SO4-2 -4.000H2O = HS- + log_k 33.69 # + delta_h -250.28 kJ/mol # + # Enthalpy of formation: -16.3 kJ/mol 89COX/WAG + + +-2.000e- +2.000Cl- = Cl2 + log_k -47.21 # + delta_h 310.76 kJ/mol # + # Enthalpy of formation: -23.4 kJ/mol 82WAG/EVA + + ++1.000Ho+3 +2.000Cl- = HoCl2+ + log_k -0.29 #81TUR/WHI + delta_h 36.3 kJ/mol # + # Enthalpy of formation: -1004.902 kJ/mol + + +-8.000H+ -8.000e- +1.000Cl- +4.000H2O = ClO4- + log_k -188.09 # + delta_h 1182.3 kJ/mol # + # Enthalpy of formation: -128.1 kJ/mol 89COX/WAG + + ++1.000Al+3 +1.000IO3- = Al(IO3)+2 + log_k 2.46 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +2.000IO3- = Al(IO3)2+ + log_k 4.3 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +1.000H2O = Al(OH)+2 + log_k -4.95 #95POK/HEL + delta_h 49.76 kJ/mol # + # Enthalpy of formation: -774.47 kJ/mol + + ++1.000Al+3 -2.000H+ +2.000H2O = Al(OH)2+ + log_k -10.58 # + delta_h 98.264 kJ/mol # + # Enthalpy of formation: -1011.796 kJ/mol 95POK/HEL + + ++1.000Al+3 -3.000H+ +3.000H2O = Al(OH)3 + log_k -16.42 # + delta_h 144.686 kJ/mol # + # Enthalpy of formation: -1251.204 kJ/mol 95POK/HEL + + ++1.000Al+3 -4.000H+ +4.000H2O = Al(OH)4- + log_k -22.87 # + delta_h 180.881 kJ/mol # + # Enthalpy of formation: -1500.839 kJ/mol 95POK/HEL + + ++1.000Cs+ -1.000H+ +1.000H2O = Cs(OH) + log_k -15.64 # + delta_h 65.736 kJ/mol # + # Enthalpy of formation: -478.094 kJ/mol 97SHO/SAS + + ++1.000Cs+ +1.000Cl- = CsCl + log_k -0.09 # + delta_h 7.523 kJ/mol # + # Enthalpy of formation: -417.557 kJ/mol + + ++1.000Cs+ +1.000F- = CsF + log_k -0.38 # + delta_h 2.446 kJ/mol # + # Enthalpy of formation: -590.904 kJ/mol + + ++1.000Cs+ +1.000I- = CsI + log_k 1.05 # + delta_h -0.055 kJ/mol # + # Enthalpy of formation: -314.835 kJ/mol + + +-2.000e- +2.000Cl- +1.000I- = ICl2- + log_k -26.8 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000e- +3.000I- = I3- + log_k -18.17 # + delta_h 118.877 kJ/mol # + # Enthalpy of formation: -51.463 kJ/mol + + +-8.000H+ -8.000e- +1.000I- +4.000H2O = IO4- + log_k -164.98 # + delta_h 1048.639 kJ/mol # + # Enthalpy of formation: -151.461 kJ/mol + + ++9.000H+ +8.000e- +1.000NO3- -3.000H2O = NH3 + log_k 110 #95SIL/BID + delta_h -731.81 kJ/mol # + # Enthalpy of formation: -81.17 kJ/mol 95SIL/BID + + +-1.000H+ +1.000HS- = S-2 + log_k -17.1 #04CHI + delta_h 73.278 kJ/mol # + # Enthalpy of formation: 56.978 kJ/mol + + ++1.000H+ +1.000HS- = H2S + log_k 6.99 # + delta_h -22.3 kJ/mol # + # Enthalpy of formation: -38.6 kJ/mol 89COX/WAG + + ++1.000Sn+2 +1.000SO4-2 = Sn(SO4) + log_k 2.6 #81PET/MIL recalculated in 02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Cl- = SnCl+ + log_k 1.7 #02HUM/BER + delta_h 7.023 kJ/mol # + # Enthalpy of formation: -168.956 kJ/mol + + ++1.000Sn+2 +2.000Cl- = SnCl2 + log_k 2.36 #02HUM/BER + delta_h 9.039 kJ/mol # + # Enthalpy of formation: -334.018 kJ/mol + + ++1.000Sn+2 +3.000Cl- = SnCl3- + log_k 2.1 #02HUM/BER + delta_h 19.587 kJ/mol # + # Enthalpy of formation: -490.549 kJ/mol + + ++1.000Sn+2 +1.000F- = SnF+ + log_k 5 #02HUM/BER + delta_h -8.152 kJ/mol # + # Enthalpy of formation: -352.402 kJ/mol + + ++1.000Sn+2 +2.000F- = SnF2 + log_k 7.74 #99LOT/OCH + delta_h -3.405 kJ/mol # + # Enthalpy of formation: -683.004 kJ/mol + + ++1.000Sn+2 +3.000F- = SnF3- + log_k 9.61 #99LOT/OCH + delta_h 6.309 kJ/mol # + # Enthalpy of formation: -1008.64 kJ/mol + + ++1.000Sn+2 +1.000Br- = SnBr+ + log_k 1.07 #01SEB/POT2 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000Br- = SnBr2 + log_k 1.88 #01SEB/POT2 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +3.000Br- = SnBr3- + log_k 1.5 #01SEB/POT2 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000I- = SnI+ + log_k 1.74 #68HAI/JOH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 -1.000H+ +1.000H2O = Sn(OH)+ + log_k -3.8 #02HUM/BER + delta_h 20.153 kJ/mol # + # Enthalpy of formation: -274.577 kJ/mol + + ++1.000Sn+2 -2.000H+ +2.000H2O = Sn(OH)2 + log_k -7.7 #02HUM/BER + delta_h 40.876 kJ/mol # + # Enthalpy of formation: -539.684 kJ/mol + + ++1.000Sn+2 -3.000H+ +3.000H2O = Sn(OH)3- + log_k -17.5 #02HUM/BER + delta_h 95.277 kJ/mol # + # Enthalpy of formation: -771.113 kJ/mol + + ++3.000Sn+2 -4.000H+ +4.000H2O = Sn3(OH)4+2 + log_k -5.6 #02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 -4.000H+ +4.000H2O = Sn(OH)4 + log_k -0.49 # + delta_h -3.35 kJ/mol # + # Enthalpy of formation: -1116.169 kJ/mol + + ++1.000Sn+4 +1.000Cl- = SnCl+3 + log_k 5.86 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000H+ +1.000CO3-2 = Cd(HCO3)+ + log_k 11.83 #93STI/PAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +2.000CO3-2 = Cd(CO3)2-2 + log_k 6.5 #91RAI/FEL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000H2(PO4)- = Cd(H2PO4)+ + log_k 1.8 #01AYA/MAD + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +2.000H4(SiO4) -1.000H2O = Si2O3(OH)4-2 + log_k -19 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2 + log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 +2.000F- = SmF2+ + log_k 6.43 #Original data 99SCH/BYR and 04LUO/BYR + delta_h 18.85 kJ/mol # + # Enthalpy of formation: -1343.049 kJ/mol + + +-2.000H+ -2.000e- +1.000I- +1.000H2O = IO- + log_k -44 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000H+ +1.000CO3-2 = Na(HCO3) + log_k 10.08 #90NOR/PLU + delta_h -26.127 kJ/mol # + # Enthalpy of formation: -941.697 kJ/mol + + ++1.000H+ +1.000Cit-3 = H(Cit)-2 + log_k 6.36 #05HUM/AND + delta_h 3.3 kJ/mol # + # Enthalpy of formation: -1516.62 kJ/mol + + ++1.000Na+ +1.000F- = NaF + log_k -0.45 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + delta_h -12.552 kJ/mol # + # Enthalpy of formation: -588.242 kJ/mol + + ++1.000Na+ -1.000H+ +1.000H2(PO4)- = Na(HPO4)- + log_k -6.34 #97MAR/SMI + delta_h 34.936 kJ/mol #97MAR/SMI + # Enthalpy of formation: -1508.004 kJ/mol + + + ++2.000H+ +1.000Cit-3 = H2(Cit)- + log_k 11.14 #05HUM/AND + delta_h 0.9 kJ/mol # + # Enthalpy of formation: -1519.02 kJ/mol + + ++2.000H+ +2.000e- = H2 + log_k -3.08 # + delta_h -4.2 kJ/mol # + # Enthalpy of formation: -4.2 kJ/mol 82WAG/EVA + + ++3.000H+ +1.000Cit-3 = H3(Cit) + log_k 14.27 #05HUM/AND + delta_h -3.6 kJ/mol # + # Enthalpy of formation: -1523.52 kJ/mol + + ++1.000Eu+3 -4.000H+ +4.000H2O = Eu(OH)4- + log_k -40.7 #07NEC/ALT + delta_h 296.791 kJ/mol # + # Enthalpy of formation: -1451.86 kJ/mol + + ++1.000H+ +1.000Ox-2 = H(Ox)- + log_k 4.25 #05HUM/AND + delta_h 7.3 kJ/mol # + # Enthalpy of formation: -823.36 kJ/mol + + ++2.000H+ +1.000Ox-2 = H2(Ox) + log_k 5.65 #05HUM/AND + delta_h 10.6 kJ/mol #05HUM/AND + # Enthalpy of formation: -820.06 kJ/mol + + ++1.000H+ +1.000Nta-3 = H(Nta)-2 + log_k 10.28 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Nta-3 = H2(Nta)- + log_k 13.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Nta-3 = H3(Nta) + log_k 15.33 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000H+ +1.000Nta-3 = H4(Nta)+ + log_k 16.13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Edta-4 = H(Edta)-3 + log_k 11.24 #05HUM/AND + delta_h -19.8 kJ/mol # + # Enthalpy of formation: -1724.6 kJ/mol + + ++2.000H+ +1.000Edta-4 = H2(Edta)-2 + log_k 18.04 #05HUM/AND + delta_h -35 kJ/mol # + # Enthalpy of formation: -1739.8 kJ/mol + + ++3.000H+ +1.000Edta-4 = H3(Edta)- + log_k 21.19 #05HUM/AND + delta_h -27.9 kJ/mol # + # Enthalpy of formation: -1732.7 kJ/mol + + ++4.000H+ +1.000Edta-4 = H4(Edta) + log_k 23.42 #05HUM/AND + delta_h -26 kJ/mol # + # Enthalpy of formation: -1730.8 kJ/mol + + ++5.000H+ +1.000Edta-4 = H5(Edta)+ + log_k 24.72 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++6.000H+ +1.000Edta-4 = H6(Edta)+2 + log_k 24.22 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000HIsa- = H2Isa + log_k 4 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000HGlu- = H2Glu + log_k 3.9 #98ZUB/CAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Cl- = HCl + log_k -0.71 #97TAG/ZOT + delta_h -12.298 kJ/mol # + # Enthalpy of formation: -179.378 kJ/mol + + ++1.000H4(SiO4) -1.000H+ +1.000PuO2+2 = PuO2(OSi(OH)3)+ + log_k -3.64 #03YUS/FED + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +2.000e- +0.500O2 = H2O + log_k 42.99 # + delta_h -279.763 kJ/mol # + # Enthalpy of formation: -285.83 kJ/mol 89COX/WAG + + ++1.000Ba+2 +1.000NO3- = Ba(NO3)+ + log_k -0.31 # + delta_h 6.819 kJ/mol # + # Enthalpy of formation: -734.831 kJ/mol + + ++1.000Ba+2 -1.000H+ +1.000H2O = Ba(OH)+ + log_k -13.47 #76BAE/MES + delta_h 87.395 kJ/mol # + # Enthalpy of formation: -733.235 kJ/mol + + ++1.000Cd+2 +1.000CO3-2 = Cd(CO3) + log_k 4.7 #91RAI/FEL + delta_h 4.299 kJ/mol # + # Enthalpy of formation: -746.851 kJ/mol + + ++1.000Cd+2 +1.000SO4-2 = Cd(SO4) + log_k 2.37 #97MAR/SMI + delta_h 8.7 kJ/mol #97MAR/SMI + # Enthalpy of formation: -976.56 kJ/mol + + ++1.000Cd+2 +2.000SO4-2 = Cd(SO4)2-2 + log_k 3.44 #76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000Cl- = CdCl+ + log_k 1.97 #76BAE/MES + delta_h -5.52 kJ/mol # + # Enthalpy of formation: -248.52 kJ/mol + + ++1.000Cd+2 +2.000Cl- = CdCl2 + log_k 2.59 #76BAE/MES + delta_h -14.068 kJ/mol # + # Enthalpy of formation: -424.148 kJ/mol + + ++1.000Cd+2 +3.000Cl- = CdCl3- + log_k 2.4 #76BAE/MES + delta_h -25.804 kJ/mol # + # Enthalpy of formation: -602.964 kJ/mol + + ++1.000Cd+2 +4.000Cl- = CdCl4-2 + log_k 1.47 #76BAE/MES + delta_h -44.765 kJ/mol # + # Enthalpy of formation: -789.005 kJ/mol + + ++1.000Cd+2 +1.000Br- = CdBr+ + log_k 2.16 # + delta_h -7.959 kJ/mol # + # Enthalpy of formation: -205.289 kJ/mol + + ++1.000Cd+2 +2.000Br- = CdBr2 + log_k 2.92 # + delta_h -15.742 kJ/mol # + # Enthalpy of formation: -334.482 kJ/mol + + ++1.000Cd+2 +3.000Br- = CdBr3- + log_k 3.19 # + delta_h -28.845 kJ/mol # + # Enthalpy of formation: -468.995 kJ/mol + + ++1.000Cd+2 +1.000I- = CdI+ + log_k 2.09 # + delta_h -8.739 kJ/mol # + # Enthalpy of formation: -141.439 kJ/mol + + ++1.000Cd+2 +2.000I- = CdI2 + log_k 3.52 # + delta_h -18.988 kJ/mol # + # Enthalpy of formation: -208.468 kJ/mol + + ++1.000Cd+2 +3.000I- = CdI3- + log_k 4.64 # + delta_h -38.647 kJ/mol # + # Enthalpy of formation: -284.907 kJ/mol + + ++1.000Cd+2 +4.000I- = CdI4-2 + log_k 5.48 # + delta_h -75.609 kJ/mol # + # Enthalpy of formation: -378.649 kJ/mol + + ++1.000Pd+2 +3.000Br- = PdBr3- + log_k 13.75 #72ELD + delta_h -92.385 kJ/mol # + # Enthalpy of formation: -266.731 kJ/mol + + ++1.000Pd+2 +4.000Br- = PdBr4-2 + log_k 15.11 #72ELD + delta_h -126.683 kJ/mol # + # Enthalpy of formation: -422.439 kJ/mol + + ++1.000Pd+2 +3.000NH3 = Pd(NH3)3+2 + log_k 26 #68RAS/JOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +4.000NH3 = Pd(NH3)4+2 + log_k 32.8 #68RAS/JOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Pd+2 +3.000Cl- +1.000H2O = PdCl3(OH)-2 + log_k 2.31 #00BYR/YAO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +2.000Br- = PdBr2 + log_k 10.06 #72ELD + delta_h -57.708 kJ/mol # + # Enthalpy of formation: -110.645 kJ/mol + + ++1.000Pd+2 +1.000CO3-2 = Pd(CO3) + log_k 6.83 #87BRO/WAN + delta_h -8.829 kJ/mol # + # Enthalpy of formation: -494.175 kJ/mol + + ++1.000Cd+2 +1.000NH3 = Cd(NH3)+2 + log_k 2.52 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +2.000CO3-2 = Pd(CO3)2-2 + log_k 12.53 #87BRO/WAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +2.000NH3 = Cd(NH3)2+2 + log_k 4.87 # + delta_h -27.965 kJ/mol # + # Enthalpy of formation: -266.225 kJ/mol + + ++1.000Cd+2 +3.000NH3 = Cd(NH3)3+2 + log_k 5.93 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +4.000NH3 = Cd(NH3)4+2 + log_k 7.3 # + delta_h -49.714 kJ/mol # + # Enthalpy of formation: -450.314 kJ/mol + + ++1.000Cd+2 +1.000Pyrophos-4 = Cd(Pyrophos)-2 + log_k 8.7 #92CLE/JOH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000Cn- = Cd(Cn)+ + log_k 5.3 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +2.000Cn- = Cd(Cn)2 + log_k 10.34 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +3.000Cn- = Cd(Cn)3- + log_k 14.81 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +4.000Cn- = Cd(Cn)4-2 + log_k 18.25 # + delta_h -98.48 kJ/mol # + # Enthalpy of formation: 428.096 kJ/mol + + ++1.000Am+3 +1.000e- = Am+2 + log_k -38.88 #95SIL/BID + delta_h 262.076 kJ/mol # + # Enthalpy of formation: -354.624 kJ/mol + + ++1.000Am+3 -1.000e- +5.000CO3-2 = Am(CO3)5-6 + log_k -5.1 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Am+3 +1.000H4(SiO4) = AmOSi(OH)3+2 + log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Am+3 +1.000H2(PO4)- = AmPO4 + log_k -7.76 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Am+3 +2.000H2(PO4)- = Am(PO4)2-3 + log_k -19.43 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Am+3 +1.000H2(PO4)- = Am(HPO4)+ + log_k -1.74 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Am+3 +2.000H2(PO4)- = Am(HPO4)2- + log_k -5.31 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +3.000F- = AmF3 + log_k 10.82 #69AZI/LYL + delta_h -12.119 kJ/mol # + # Enthalpy of formation: -1634.869 kJ/mol + + +-3.000H+ +1.000Am+3 +1.000HIsa- +3.000H2O = Am(OH)3(HIsa)- + log_k -21.5 #05TIT/WIE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +1.000Am+3 +1.000HGlu- +3.000H2O = Am(OH)3(HGlu)- + log_k -19.7 #05TIT/WIE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000Ox-2 = Am(Ox)+ + log_k 6.51 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +2.000Ox-2 = Am(Ox)2- + log_k 10.71 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +3.000Ox-2 = Am(Ox)3-3 + log_k 13 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Am+3 +1.000Cit-3 = Am(HCit)+ + log_k 12.86 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000Cit-3 = Am(Cit) + log_k 8.55 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Am+3 +2.000Cit-3 = Am(HCit)2- + log_k 23.52 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +2.000Cit-3 = Am(Cit)2-3 + log_k 13.9 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000Nta-3 = Am(Nta) + log_k 13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +2.000Nta-3 = Am(Nta)2-3 + log_k 22 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Am+3 +1.000Edta-4 = Am(HEdta) + log_k 21.84 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000Edta-4 = Am(Edta)- + log_k 19.67 #05HUM/AND + delta_h -10.6 kJ/mol # + # Enthalpy of formation: -2332.1 kJ/mol + + ++1.000H+ +1.000Am+3 +1.000CO3-2 = Am(HCO3)+2 + log_k 13.43 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Am+3 +4.000H2O = Am(OH)4- + log_k -40.7 #07NEC/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Ra+2 +1.000CO3-2 = Ra(HCO3)+ + log_k 10.92 #01ILE/TWE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ra+2 +2.000Cl- = RaCl2 + log_k -0.1 # + delta_h 0.496 kJ/mol # + # Enthalpy of formation: -861.689 kJ/mol + + ++1.000Cd+2 +1.000NO3- = Cd(NO3)+ + log_k 0.46 #74FED/ROB in 82HÖG + delta_h -21.757 kJ/mol #74NAU/RYZ in 91BAL/NOR + # Enthalpy of formation: -304.527 kJ/mol + + ++1.000Cd+2 +2.000NO3- = Cd(NO3)2 + log_k 0.17 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -1.000H+ +1.000H2O = Cd(OH)+ + log_k -10.08 #81BAE/MES + delta_h 54.81 kJ/mol #81BAE/MES + # Enthalpy of formation: -306.94 kJ/mol + + ++1.000Cd+2 -2.000H+ +2.000H2O = Cd(OH)2 + log_k -20.9 #91RAI/FEL + delta_h 114.9 kJ/mol # + # Enthalpy of formation: -532.68 kJ/mol + + ++1.000Cd+2 -3.000H+ +3.000H2O = Cd(OH)3- + log_k -33.3 #81BAE/MES + delta_h 156.416 kJ/mol # + # Enthalpy of formation: -776.994 kJ/mol + + ++1.000Cd+2 -4.000H+ +4.000H2O = Cd(OH)4-2 + log_k -47.48 #91RAI/FEL + delta_h 229.571 kJ/mol # + # Enthalpy of formation: -989.669 kJ/mol + + ++4.000Cd+2 -4.000H+ +4.000H2O = Cd4(OH)4+4 + log_k -32.07 # + delta_h 172.135 kJ/mol # + # Enthalpy of formation: -1274.865 kJ/mol 99YUN/GLU + + ++1.000Fe+3 +2.000SO4-2 = Fe(SO4)2- + log_k 5.4 #91PEA/BER in 98CHI + delta_h 19.248 kJ/mol # + # Enthalpy of formation: -1848.432 kJ/mol + + ++3.000Fe+3 -4.000H+ +4.000H2O = Fe3(OH)4+5 + log_k -6.3 #76BAE/MES in 98CHI + delta_h 59.831 kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000SeO3-2 = Fe(SeO3)+ + log_k 11.15 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Ho+3 +1.000H2O = Ho(OH)+2 + log_k -7.9 #95SPA/BRU + delta_h 79.9 kJ/mol # + # Enthalpy of formation: -912.972 kJ/mol + + +-2.000H+ +1.000Ho+3 +2.000H2O = Ho(OH)2+ + log_k -15.7 #07NEC/ALT + delta_h 143.846 kJ/mol # + # Enthalpy of formation: -1134.856 kJ/mol + + +-3.000H+ +1.000Ho+3 +3.000H2O = Ho(OH)3 + log_k -26.2 #07NEC/ALT + delta_h 226.067 kJ/mol # + # Enthalpy of formation: -1338.465 kJ/mol + + +-4.000H+ +1.000Ho+3 +4.000H2O = Ho(OH)4- + log_k -40.7 #07NEC/ALT + delta_h 295.822 kJ/mol # + # Enthalpy of formation: -1554.54 kJ/mol + + ++1.000Ho+3 +3.000CO3-2 = Ho(CO3)3-3 + log_k 14.8 #05VER/VIT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Ho+3 +1.000H4(SiO4) = HoSiO(OH)3+2 + log_k -2.62 #Original data from 07THA/SIN and 96JEN/CHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ho+3 +2.000F- = HoF2+ + log_k 6.52 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.11 kJ/mol #04LUO/MIL + # Enthalpy of formation: -1356.632 kJ/mol + + ++1.000Zn+2 +1.000SeO4-2 = Zn(SeO4) + log_k 2.16 #05OLI/NOL + delta_h 4.6 kJ/mol #05OLI/NOL + # Enthalpy of formation: -752.29 kJ/mol + + ++1.000Ni+2 +1.000CO3-2 = Ni(CO3) + log_k 4.2 #03BAE/BRA in 05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000CO3-2 = Ni(CO3)2-2 + log_k 6.2 #03BAE/BRA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000CO3-2 = Ni(HCO3)+ + log_k 11.73 #03BAE/BRA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000SO4-2 = Ni(SO4) + log_k 2.35 #05GAM/BUG + delta_h 5.66 kJ/mol #05GAM/BUG + # Enthalpy of formation: -958.692 kJ/mol + + ++1.000Ni+2 +2.000SO4-2 = Ni(SO4)2-2 + log_k 3.01 #89BAE/McK + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000F- = NiF+ + log_k 1.43 #05GAM/BUG + delta_h 9.5 kJ/mol #05GAM/BUG + # Enthalpy of formation: -380.862 kJ/mol + + ++1.000Ni+2 -1.000H+ +1.000H2(PO4)- = Ni(HPO4) + log_k -4.16 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000AmO2+ +1.000H2O = AmO2OH + log_k -11.3 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000AmO2+ +2.000H2O = AmO2(OH)2- + log_k -23.6 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000AmO2+ +1.000CO3-2 = AmO2(CO3)- + log_k 5.1 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000AmO2+ +2.000CO3-2 = AmO2(CO3)2-3 + log_k 6.7 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000AmO2+ +3.000CO3-2 = AmO2(CO3)3-5 + log_k 5.1 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -2.000H+ +2.000H2O = Fe(OH)2 + log_k -20.6 #76BAE/MES in 99CHIa + delta_h 119.662 kJ/mol # + # Enthalpy of formation: -541.998 kJ/mol + + ++1.000Fe+2 -3.000H+ +3.000H2O = Fe(OH)3- + log_k -31.9 #76BAE/MES in 99CHIa + delta_h 138.072 kJ/mol # + # Enthalpy of formation: -809.418 kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000SO4-2 = Fe(HSO4)+ + log_k 3.07 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000CO3-2 = Fe(CO3) + log_k 5.69 #99CHIb + delta_h -5.764 kJ/mol # + # Enthalpy of formation: -770.994 kJ/mol + + ++1.000Fe+2 +1.000F- = FeF+ + log_k 1 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000SO4-2 = Fe(SO4) + log_k 2.2 #91PEA/BER in 98CHI + delta_h 13.514 kJ/mol # + # Enthalpy of formation: -985.826 kJ/mol + + ++3.000H+ +1.000Nb(OH)6- +1.000Ox-2 -4.000H2O = NbO2(HOx) + log_k 13.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Nb(OH)6- -3.000H2O = Nb(OH)3+2 + log_k 7.5 #97PEI/NGU + delta_h -10.23 kJ/mol #97PEI/NGU + # Enthalpy of formation: -1078.405 kJ/mol + + ++4.000H+ +1.000Nb(OH)6- +2.000Ox-2 -4.000H2O = NbO2(HOx)2- + log_k 20.96 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Nb(OH)6- +1.000Ox-2 -4.000H2O = NbO2(Ox)- + log_k 10.94 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++5.000H+ +1.000Nb(OH)6- +1.000Cit-3 -4.000H2O = NbO2(H3Cit)+ + log_k 25.64 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000NO3- = Ni(NO3)+ + log_k 0.5 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000NO3- = Ni(NO3)2 + log_k -0.6 #76SMI/MAR in 89BAE/McK + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000SeO4-2 = Ni(SeO4) + log_k 2.67 #05OLI/NOL + delta_h -0.675 kJ/mol # + # Enthalpy of formation: -659.187 kJ/mol + + ++1.000Ni+2 -1.000H+ +1.000H2O = Ni(OH)+ + log_k -9.54 #05GAM/BUG + delta_h 53.8 kJ/mol #05GAM/BUG + # Enthalpy of formation: -287.042 kJ/mol + + ++1.000Ni+2 -2.000H+ +2.000H2O = Ni(OH)2 + log_k -18 #49GAY/GAR reevaluated in 05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -3.000H+ +3.000H2O = Ni(OH)3- + log_k -29.38 #49GAY/GAR reevaluated in 05GAM/BUG + delta_h 121.2 kJ/mol #05GAM/BUG + # Enthalpy of formation: -791.302 kJ/mol + + ++2.000Ni+2 -1.000H+ +1.000H2O = Ni2(OH)+3 + log_k -10.6 #05GAM/BUG + delta_h 45.9 kJ/mol #05GAM/BUG + # Enthalpy of formation: -349.954 kJ/mol + + ++4.000Ni+2 -4.000H+ +4.000H2O = Ni4(OH)4+4 + log_k -27.52 #05GAM/BUG + delta_h 190 kJ/mol #05GAM/BUG + # Enthalpy of formation: -1173.368 kJ/mol + + ++1.000Pb+2 +1.000CO3-2 = Pb(CO3) + log_k 7 #06BLA/PIA + delta_h -3.015 kJ/mol # + # Enthalpy of formation: -677.325 kJ/mol + + ++1.000Pb+2 +2.000CO3-2 = Pb(CO3)2-2 + log_k 10.13 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000SO4-2 = Pb(SO4) + log_k 2.82 #99LOT/OCH + delta_h 6.861 kJ/mol # + # Enthalpy of formation: -901.559 kJ/mol + + ++1.000Pb+2 +2.000SO4-2 = Pb(SO4)2-2 + log_k 3.47 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000Cl- = PbCl+ + log_k 1.44 #97SVE/SHO + delta_h 4.318 kJ/mol # + # Enthalpy of formation: -161.842 kJ/mol + + ++1.000Pb+2 +2.000Cl- = PbCl2 + log_k 2 #97SVE/SHO + delta_h 7.949 kJ/mol # + # Enthalpy of formation: -325.291 kJ/mol + + ++1.000Pb+2 +3.000Cl- = PbCl3- + log_k 1.69 #97SVE/SHO + delta_h 7.813 kJ/mol # + # Enthalpy of formation: -492.507 kJ/mol + + ++1.000Pb+2 +4.000Cl- = PbCl4-2 + log_k 1.4 #97SVE/SHO + delta_h 1.323 kJ/mol # + # Enthalpy of formation: -666.077 kJ/mol + + ++1.000Mn+2 -1.000e- = Mn+3 + log_k -25.51 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -8.000H+ -4.000e- +4.000H2O = MnO4-2 + log_k -118.4 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + delta_h 711.366 kJ/mol # + # Enthalpy of formation: -652.704 kJ/mol + + ++1.000Mn+2 -8.000H+ -5.000e- +4.000H2O = MnO4- + log_k -127.78 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + delta_h 822.66 kJ/mol # + # Enthalpy of formation: -541.41 kJ/mol + + ++1.000Mn+2 -2.000H+ +2.000H2O = Mn(OH)2 + log_k -22.2 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000Br- = PbBr+ + log_k 1.7 #82HÖG + delta_h 4.228 kJ/mol # + # Enthalpy of formation: -116.262 kJ/mol + + ++1.000Mn+2 -4.000H+ +4.000H2O = Mn(OH)4-2 + log_k -48.3 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92EUR 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Mn+2 -3.000H+ +3.000H2O = Mn2(OH)3+ + log_k -24.9 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000CO3-2 = Mn(CO3) + log_k 6.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000NO3- = Mn(NO3)+ + log_k 0.16 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +2.000NO3- = Mn(NO3)2 + log_k 0.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000F- = MnF+ + log_k 0.85 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +2.000F- = MnF2 + log_k 9.04 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +3.000F- = MnF3- + log_k 11.64 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +2.000Br- = PbBr2 + log_k 1.9 #82HÖG + delta_h 10.991 kJ/mol # + # Enthalpy of formation: -230.909 kJ/mol + + ++1.000Mn+2 +4.000F- = MnF4-2 + log_k 13.4 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +6.000F- = MnF6-4 + log_k 15.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000Br- = MnBr+ + log_k 0.13 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Mn+2 -1.000H+ +1.000H2O = Mn2(OH)+3 + log_k -10.1 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -2.000H+ +2.000H2(PO4)- = Mn(HPO4)2-2 + log_k -9.12 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +5.000F- = MnF5-3 + log_k 14.7 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +3.000Br- = PbBr3- + log_k 2.9 #82HÖG + delta_h 10.653 kJ/mol # + # Enthalpy of formation: -352.657 kJ/mol + + ++1.000Pb+2 +1.000I- = PbI+ + log_k 1.98 #82HÖG + delta_h 3.874 kJ/mol # + # Enthalpy of formation: -51.986 kJ/mol + + ++1.000Pb+2 +3.000I- = PbI3- + log_k 3.81 #82HÖG + delta_h 3.163 kJ/mol # + # Enthalpy of formation: -166.257 kJ/mol + + ++1.000Pb+2 +4.000I- = PbI4-2 + log_k 3.75 #82HÖG + delta_h -15.561 kJ/mol # + # Enthalpy of formation: -241.761 kJ/mol + + ++1.000Pb+2 +1.000NO3- = Pb(NO3)+ + log_k 1.06 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +2.000NO3- = Pb(NO3)2 + log_k 1.48 #99LOT/OCH + delta_h -11.012 kJ/mol # + # Enthalpy of formation: 401.768 kJ/mol + + ++1.000Pb+2 -1.000H+ +1.000H2O = Pb(OH)+ + log_k -7.51 #99LOT/OCH + delta_h 53.92 kJ/mol # + # Enthalpy of formation: -230.99 kJ/mol + + ++1.000Pb+2 -2.000H+ +2.000H2O = Pb(OH)2 + log_k -16.95 #99LOT/OCH + delta_h 97.824 kJ/mol # + # Enthalpy of formation: -472.916 kJ/mol + + ++1.000Pb+2 -3.000H+ +3.000H2O = Pb(OH)3- + log_k -27.2 #01PER/HEF + delta_h 130.485 kJ/mol # + # Enthalpy of formation: -726.085 kJ/mol + + ++2.000Pb+2 -1.000H+ +1.000H2O = Pb2(OH)+3 + log_k -7.18 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000Pb+2 -4.000H+ +4.000H2O = Pb4(OH)4+4 + log_k -20.63 #99LOT/OCH + delta_h 82.038 kJ/mol # + # Enthalpy of formation: -1057.602 kJ/mol + + ++1.000Ag+ +1.000SO4-2 = Ag(SO4)- + log_k 1.38 # + delta_h 4.646 kJ/mol # + # Enthalpy of formation: -798.904 kJ/mol + + ++1.000Ag+ +1.000Cl- = AgCl + log_k 3.27 #91BAL/NOR + delta_h -17.099 kJ/mol # + # Enthalpy of formation: -78.389 kJ/mol + + ++1.000Ag+ +2.000Cl- = AgCl2- + log_k 5.27 #91BAL/NOR + delta_h -28.752 kJ/mol # + # Enthalpy of formation: -257.122 kJ/mol + + ++1.000Ag+ +3.000Cl- = AgCl3-2 + log_k 5.29 #91BAL/NOR + delta_h -29.163 kJ/mol # + # Enthalpy of formation: -424.613 kJ/mol + + ++1.000Ag+ +1.000Br- = AgBr + log_k 4.24 #91BAL/NOR, 68WAG + delta_h -23.129 kJ/mol # + # Enthalpy of formation: -38.749 kJ/mol + + ++1.000Ag+ +2.000Br- = AgBr2- + log_k 7.28 #91BAL/NOR, 68WAG + delta_h -45.296 kJ/mol # + # Enthalpy of formation: -182.326 kJ/mol + + ++1.000Ag+ +3.000Br- = AgBr3-2 + log_k 8.71 #91BAL/NOR, 68WAG + delta_h -66.741 kJ/mol # + # Enthalpy of formation: -325.181 kJ/mol + + ++1.000Ag+ +1.000I- = AgI + log_k 6.58 #76SMI/MAR + delta_h -36.962 kJ/mol # + # Enthalpy of formation: 12.048 kJ/mol + + ++1.000Ag+ +2.000I- = AgI2- + log_k 11.7 #76SMI/MAR + delta_h -76.578 kJ/mol # + # Enthalpy of formation: -84.348 kJ/mol + + ++1.000Ag+ +3.000I- = AgI3-2 + log_k 13.28 # + delta_h -114.911 kJ/mol # + # Enthalpy of formation: -179.461 kJ/mol + + ++1.000Ag+ +1.000HS- = Ag(HS) + log_k 14.05 #74NAU/RYZ in 91BAL/NOR + delta_h -78.826 kJ/mol # + # Enthalpy of formation: 10.664 kJ/mol + + ++1.000Ag+ +2.000HS- = Ag(HS)2- + log_k 18.45 #74NAU/RYZ in 91BAL/NOR + delta_h -105.805 kJ/mol # + # Enthalpy of formation: -32.615 kJ/mol + + ++1.000Ag+ +1.000S2O3-2 = Ag(S2O3)- + log_k 9.23 #74BEL/MAR in 82HÖG + delta_h -58.994 kJ/mol #74BEL/MAR in 82HÖG + # Enthalpy of formation: -601.724 kJ/mol + + ++1.000Ag+ +2.000S2O3-2 = Ag(S2O3)2-3 + log_k 13.64 #72POU/RIG in 82HÖG + delta_h -94.45 kJ/mol # + # Enthalpy of formation: -1285.7 kJ/mol 82WAG/EVA + + ++1.000Ag+ +1.000SO3-2 = Ag(SO3)- + log_k 5.21 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ag+ -1.000H+ +1.000H2O = Ag(OH) + log_k -12 #76BAE/MES + delta_h 47.178 kJ/mol # + # Enthalpy of formation: -132.862 kJ/mol + + ++1.000Al+3 +1.000SO4-2 = Al(SO4)+ + log_k 3.17 #01TAG/SCH + delta_h 18.87 kJ/mol # + # Enthalpy of formation: -1428.87 kJ/mol + + ++1.000Al+3 +1.000F- = AlF+2 + log_k 6.98 #01TAG/SCH + delta_h -0.346 kJ/mol # + # Enthalpy of formation: -874.096 kJ/mol + + ++1.000Al+3 +2.000F- = AlF2+ + log_k 12.5 #01TAG/SCH + delta_h 0.42 kJ/mol # + # Enthalpy of formation: -1208.68 kJ/mol + + ++1.000Al+3 +3.000F- = AlF3 + log_k 16.55 #01TAG/SCH + delta_h 0.615 kJ/mol # + # Enthalpy of formation: -1543.835 kJ/mol + + ++1.000Al+3 +4.000F- = AlF4- + log_k 18.93 #01TAG/SCH + delta_h 0.823 kJ/mol # + # Enthalpy of formation: -1878.977 kJ/mol + + ++1.000H+ +1.000CO3-2 = HCO3- + log_k 10.33 # + delta_h -14.7 kJ/mol # + # Enthalpy of formation: -689.93 kJ/mol 89COX/WAG + + ++4.000H+ +2.000e- +1.000CO3-2 -2.000H2O = CO + log_k 11.6 # + delta_h -17.39 kJ/mol # + # Enthalpy of formation: -120.96 kJ/mol 82WAG/EVA + + ++2.000H+ +1.000CO3-2 -1.000H2O = CO2 + log_k 16.68 # + delta_h -23.86 kJ/mol # + # Enthalpy of formation: -413.26 kJ/mol 89COX/WAG + + ++10.000H+ +8.000e- +1.000CO3-2 -3.000H2O = CH4 + log_k 38.19 # + delta_h -270.166 kJ/mol # + # Enthalpy of formation: -87.906 kJ/mol 01SCH/SHO + + ++1.000Ba+2 +1.000H+ +1.000CO3-2 = Ba(HCO3)+ + log_k 11.31 #86BUS/PLU + delta_h 8.56 kJ/mol #86BUS/PLU + # Enthalpy of formation: -1201.47 kJ/mol + + +-1.000H+ +2.000H4(SiO4) -1.000H2O = Si2O2(OH)5- + log_k -8.1 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +3.000H4(SiO4) -3.000H2O = Si3O6(OH)3-3 + log_k -28.6 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +3.000H4(SiO4) -2.000H2O = Si3O5(OH)5-3 + log_k -27.5 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +4.000H4(SiO4) -4.000H2O = Si4O8(OH)4-4 + log_k -36.3 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +4.000H4(SiO4) -4.000H2O = Si4O7(OH)5-3 + log_k -25.5 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000H4(SiO4) = H2(SiO4)-2 + log_k -23.14 #92GRE/FUG + delta_h 75 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1386.194 kJ/mol + + ++1.000H+ +1.000SO4-2 = H(SO4)- + log_k 1.98 # + delta_h 22.44 kJ/mol # + # Enthalpy of formation: -886.9 kJ/mol + + ++1.000H+ +1.000NH3 = NH4+ + log_k 9.23 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -133.26 kJ/mol 92GRE/FUG + + +-1.000H+ +1.000H2(PO4)- = HPO4-2 + log_k -7.21 # + delta_h 3.6 kJ/mol # + # Enthalpy of formation: -1299 kJ/mol 89COX/WAG + + ++1.000H+ +1.000H2(PO4)- = H3(PO4) + log_k 2.14 #92GRE/FUG + delta_h 8.48 kJ/mol # + # Enthalpy of formation: -1294.12 kJ/mol + + ++1.000H+ +1.000Pyrophos-4 = H(Pyrophos)-3 + log_k 9.4 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Pyrophos-4 = H2(Pyrophos)-2 + log_k 16.05 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Pyrophos-4 = H3(Pyrophos)- + log_k 18.3 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000H+ +1.000Pyrophos-4 = H4(Pyrophos) + log_k 19.3 #92GRE/FUG + delta_h 6.684 kJ/mol # + # Enthalpy of formation: -2280.21 kJ/mol 92GRE/FUG + + +-1.000H+ +1.000H4(SiO4) = H3(SiO4)- + log_k -9.84 #06BLA/PIA + delta_h 29.363 kJ/mol # + # Enthalpy of formation: -1431.831 kJ/mol + + ++1.000H+ +1.000S2O3-2 = H(S2O3)- + log_k 1.72 #04CHI + delta_h 8.253 kJ/mol # + # Enthalpy of formation: -644.033 kJ/mol + + ++2.000H+ +1.000S2O3-2 = H2(S2O3) + log_k 2.32 #04CHI + delta_h 22.917 kJ/mol # + # Enthalpy of formation: -629.369 kJ/mol + + +-1.000H+ +1.000Hf+4 +1.000H2O = Hf(OH)+3 + log_k -0.2 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Hf+4 +4.000H2O = Hf(OH)4 + log_k -11.2 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-5.000H+ +1.000Hf+4 +5.000H2O = Hf(OH)5- + log_k -20.3 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-6.000H+ +1.000Hf+4 +6.000H2O = Hf(OH)6-2 + log_k -32.8 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000CO3-2 +1.000Hf+4 = Hf(CO3)4-4 + log_k 42.9 #analogy with Zr + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NO3- +1.000Hf+4 = HfNO3+3 + log_k 1.85 #65DES/KHO 69HAL/SMO recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000NO3- +1.000Hf+4 = Hf(NO3)2+2 + log_k 2.49 #65DES/KHO recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000SO4-2 +1.000Hf+4 = HfSO4+2 + log_k 6.06 #65DES/KHO recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000SO4-2 +1.000Hf+4 = Hf(SO4)2 + log_k 10.11 #65DES/KHO recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000F- +1.000Hf+4 = HfF+3 + log_k 9.29 #05SAW/THA and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000F- +1.000Hf+4 = HfF2+2 + log_k 17.85 #05SAW/THA and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000F- +1.000Hf+4 = HfF3+ + log_k 25.08 #05SAW/THA and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000F- +1.000Hf+4 = HfF4 + log_k 31.41 #05SAW/THA and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cl- +1.000Hf+4 = HfCl+3 + log_k 2.2 #65DES/KHO and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Cl- +1.000Hf+4 = HfCl2+2 + log_k 2.05 #65DES/KHO and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Br- +1.000Hf+4 = HfBr+3 + log_k 0.38 #67HAL/POH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000I- +1.000Hf+4 = HfI+3 + log_k 0.02 #67HAL/POH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ -2.000e- +1.000Sb(OH)3 +2.000H2O = Sb(OH)5 + log_k -21.74 #99LOT/OCH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Sb(OH)3 -3.000H2O = Sb+3 + log_k -0.73 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Sb(OH)3 -2.000H2O = Sb(OH)+2 + log_k 0.74 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Sb(OH)3 -1.000H2O = Sb(OH)2+ + log_k 1.33 #77ANT/NET and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Sb(OH)3 +1.000H2O = Sb(OH)4- + log_k -11.82 #52GAY/GAR recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2S4-2 + log_k 43.38 #88KRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2HS4- + log_k 52.9 #88KRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2H2S4 + log_k 57.81 #88KRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000F- +1.000Sb(OH)3 -3.000H2O = SbF+2 + log_k 6.37 #70BON recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +2.000F- +1.000Sb(OH)3 -3.000H2O = SbF2+ + log_k 12.42 #70BON recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +3.000F- +1.000Sb(OH)3 -3.000H2O = SbF3 + log_k 18.2 #70BON recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Cl- +1.000Sb(OH)3 -3.000H2O = SbCl+2 + log_k 2.8 #70BON/WAU and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +2.000Cl- +1.000Sb(OH)3 -3.000H2O = SbCl2+ + log_k 3.27 #70BON/WAU and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Sb(OH)5 -1.000H2O = Sb(OH)4+ + log_k -3.26 #57PIT/POU in 99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000SO3-2 = H(SO3)- + log_k 7.17 #85GOL/PAR + delta_h 3.668 kJ/mol # + # Enthalpy of formation: -627.392 kJ/mol + + ++2.000H+ +1.000SO3-2 = H2(SO3) + log_k 9.03 #85GOL/PAR + delta_h 21.453 kJ/mol # + # Enthalpy of formation: -609.607 kJ/mol + + ++1.000H+ +1.000AsO4-3 = H(AsO4)-2 + log_k 11.6 # + delta_h -18.2 kJ/mol # + # Enthalpy of formation: -906.34 kJ/mol 01LEM/FUG + + ++2.000H+ +1.000AsO4-3 = H2(AsO4)- + log_k 18.37 # + delta_h -21.42 kJ/mol # + # Enthalpy of formation: -909.56 kJ/mol 01LEM/FUG + + ++3.000H+ +1.000AsO4-3 = H3(AsO4) + log_k 20.63 # + delta_h -14.36 kJ/mol # + # Enthalpy of formation: -902.5 kJ/mol 01LEM/FUG + + ++1.000H+ +1.000SeO3-2 = H(SeO3)- + log_k 8.36 #05OLI/NOL + delta_h -5.17 kJ/mol # + # Enthalpy of formation: -512.33 kJ/mol 05OLI/NOL + + ++2.000H+ +1.000SeO3-2 = H2(SeO3) + log_k 11 #05OLI/NOL + delta_h 1.84 kJ/mol # + # Enthalpy of formation: -505.32 kJ/mol 05OLI/NOL + + ++1.000H+ +1.000SeO4-2 = H(SeO4)- + log_k 1.75 #05OLI/NOL + delta_h 20.8 kJ/mol #05OLI/NOL + # Enthalpy of formation: -582.7 kJ/mol + + ++1.000H+ +1.000HSe- = H2Se + log_k 3.85 # + delta_h 0 kJ/mol # + # Enthalpy of formation: 14.3 kJ/mol 05OLI/NOL + + +-1.000H+ +1.000H2O = OH- + log_k -14 # + delta_h 55.815 kJ/mol # + # Enthalpy of formation: -230.015 kJ/mol 89COX/WAG + + ++1.000Hg+2 +2.000SeO3-2 = Hg(SeO3)2-2 + log_k 14.85 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +2.000B(OH)4- -4.000H2O = HB2O4- + log_k 9.17 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +3.000B(OH)4- -7.000H2O = B3O5- + log_k 20.9 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +4.000B(OH)4- -9.000H2O = B4O7-2 + log_k 21.9 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000B(OH)4- -1.000H2O = B(OH)3 + log_k 9.24 # + delta_h -13.514 kJ/mol # + # Enthalpy of formation: -1072.8 kJ/mol 01LEM/FUG + + ++1.000Cu+2 +1.000B(OH)4- = Cu(B(OH)4)+ + log_k 7.13 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cu+2 +2.000B(OH)4- = Cu(B(OH)4)2 + log_k 12.45 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cu+2 +3.000B(OH)4- = Cu(B(OH)4)3- + log_k 15.17 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000B(OH)4- = Fe(B(OH)4)+2 + log_k 8.58 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000B(OH)4- = Fe(B(OH)4)2+ + log_k 15.54 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000B(OH)4- = Pb(B(OH)4)+ + log_k 5.2 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +3.000B(OH)4- = Pb(B(OH)4)3- + log_k 11.18 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ba+2 +1.000B(OH)4- = BaB(OH)4+ + log_k 1.49 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000B(OH)4- = SrB(OH)4+ + log_k 1.55 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000F- +1.000B(OH)4- -1.000H2O = BF(OH)3- + log_k 8.94 #77NOR/JEN + delta_h -39.078 kJ/mol #77NOR/JEN + # Enthalpy of formation: -1433.714 kJ/mol + + ++2.000H+ +2.000F- +1.000B(OH)4- -2.000H2O = BF2(OH)2- + log_k 16.97 #77NOR/JEN + delta_h -38.702 kJ/mol #77NOR/JEN + # Enthalpy of formation: -1482.858 kJ/mol + + ++3.000H+ +3.000F- +1.000B(OH)4- -3.000H2O = BF3(OH)- + log_k 23.01 #77NOR/JEN + delta_h -38.326 kJ/mol #77NOR/JEN + # Enthalpy of formation: -1532.002 kJ/mol + + ++4.000H+ +4.000F- +1.000B(OH)4- -4.000H2O = BF4- + log_k 29.62 #77NOR/JEN + delta_h 73.68 kJ/mol #77NOR/JEN + # Enthalpy of formation: -1616.876 kJ/mol + + ++2.000H+ +2.000SO3-2 -1.000H2O = S2O5-2 + log_k 12.85 #85GOL/PAR + delta_h 2.606 kJ/mol # + # Enthalpy of formation: -973.684 kJ/mol + + ++1.000Sn+2 -2.000e- = Sn+4 + log_k -5.07 #calculated from 34HUE/TAR, 79VAS/GLA + delta_h 39.4 kJ/mol # + # Enthalpy of formation: 30.5 kJ/mol 82WAG/EVA + + ++6.000Pb+2 -8.000H+ +8.000H2O = Pb6(OH)8+4 + log_k -42.68 #99LOT/OCH + delta_h 192.157 kJ/mol # + # Enthalpy of formation: -2088.963 kJ/mol + + ++1.000H+ +1.000MoO4-2 = HMoO4- + log_k 4.11 #68SAS/SIL, 64AVE/ANA + delta_h 58.576 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -938.424 kJ/mol + + ++2.000H+ +1.000MoO4-2 = H2MoO4 + log_k 8.15 #68SAS/SIL, 64AVE/ANA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++8.000H+ +7.000MoO4-2 -4.000H2O = Mo7O24-6 + log_k 50.35 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6069.984 kJ/mol + + ++9.000H+ +7.000MoO4-2 -4.000H2O = Mo7O23(OH)-5 + log_k 57.21 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6059.106 kJ/mol + + ++10.000H+ +7.000MoO4-2 -4.000H2O = Mo7O22(OH)2-4 + log_k 62.71 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6055.759 kJ/mol + + ++11.000H+ +7.000MoO4-2 -4.000H2O = Mo7O21(OH)3-3 + log_k 66.48 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6058.269 kJ/mol + + ++34.000H+ +19.000MoO4-2 -17.000H2O = Mo19O59-4 + log_k 196.3 #68SAS/SIL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++5.000H+ +2.000MoO4-2 -2.000H2O = Mo2O5(OH)+ + log_k 19 #68SAS/SIL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++8.000H+ +3.000e- +1.000MoO4-2 -4.000H2O = Mo+3 + log_k 21.76 #68SAS/SIL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +2.000e- +1.000AsO4-3 -1.000H2O = H(AsO3)-2 + log_k 19.8 # + delta_h -86.969 kJ/mol # + # Enthalpy of formation: -689.279 kJ/mol + + ++4.000H+ +2.000e- +1.000AsO4-3 -1.000H2O = H2(AsO3)- + log_k 30.81 # + delta_h -112.48 kJ/mol # + # Enthalpy of formation: -714.79 kJ/mol 01LEM/FUG + + ++5.000H+ +2.000e- +1.000AsO4-3 -1.000H2O = H3(AsO3) + log_k 40.02 # + delta_h -139.89 kJ/mol # + # Enthalpy of formation: -742.2 kJ/mol 01LEM/FUG + + ++1.000Pb+2 +1.000SeO3-2 = Pb(SeO3) + log_k 5.73 #01SEB/POT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000e- +1.000TcO4- = TcO4-2 + log_k -10.8 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000HSe- = Se-2 + log_k -14.91 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ -6.000e- +4.000HSe- = Se4-2 + log_k 13.38 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ -2.000e- +2.000HSe- = Se2-2 + log_k -4.5 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ -4.000e- +3.000HSe- = Se3-2 + log_k 5.24 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ -2.000e- +1.000Cn- +1.000HSe- = SeCn- + log_k 13.03 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hg+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- = Hg(SeCn)2 + log_k 48.35 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hg+2 -3.000H+ -6.000e- +3.000Cn- +3.000HSe- = Hg(SeCn)3- + log_k 65.88 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hg+2 -4.000H+ -8.000e- +4.000Cn- +4.000HSe- = Hg(SeCn)4-2 + log_k 81.41 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ag+ -3.000H+ -6.000e- +3.000Cn- +3.000HSe- = Ag(SeCn)3-2 + log_k 52.93 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -1.000H+ -2.000e- +1.000Cn- +1.000HSe- = Ni(SeCn)+ + log_k 14.8 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- = Ni(SeCn)2 + log_k 28.29 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 -1.000H+ -2.000e- +1.000Cn- +1.000HSe- = Co(SeCn)+ + log_k 14.53 #75SAT/SAH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000SeO4-2 = UO2(SeO4) + log_k 2.74 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++9.000H+ +8.000e- +1.000SeO4-2 -4.000H2O = HSe- + log_k 81.57 # + delta_h -525.52 kJ/mol # + # Enthalpy of formation: 14.3 kJ/mol 05OLI/NOL + + ++1.000Ca+2 +1.000SeO4-2 = Ca(SeO4) + log_k 2 #05OLI/NOL + delta_h 1.475 kJ/mol # + # Enthalpy of formation: -1145.025 kJ/mol + + ++1.000Ag+ +1.000SeO3-2 = Ag(SeO3)- + log_k 3.2 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H2O -4.000e- -4.000H+ = O2 + log_k -85.98 #89COX/WAG + delta_h 559.526 kJ/mol # + # Enthalpy of formation: -12.134 kJ/mol 01SCH/SHO + + +-1.000H+ +1.000Rb+ +1.000H2O = RbOH + log_k -14.26 # + delta_h 64.158 kJ/mol # + # Enthalpy of formation: -472.792 kJ/mol 97SHO/SAS + + ++1.000F- +1.000Rb+ = RbF + log_k 0.94 # + delta_h 1.923 kJ/mol # + # Enthalpy of formation: -584.547 kJ/mol 97SVE/SHO + + ++1.000Cl- +1.000Rb+ = RbCl + log_k -1.01 # + delta_h 13.189 kJ/mol # + # Enthalpy of formation: -405.011 kJ/mol 97SVE/SHO + + ++1.000Br- +1.000Rb+ = RbBr + log_k -1.24 # + delta_h 13.836 kJ/mol # + # Enthalpy of formation: -358.694 kJ/mol 97SVE/SHO + + ++1.000I- +1.000Rb+ = RbI + log_k -0.84 # + delta_h 6.987 kJ/mol # + # Enthalpy of formation: -300.913 kJ/mol 97SVE/SHO + + +-4.000H+ -1.000e- +1.000Pa+4 +2.000H2O = PaO2+ + log_k 4.22 #85BAR/PAR, 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Pa+4 +1.000H2O = Pa(OH)+3 + log_k 0.84 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Pa+4 +2.000H2O = Pa(OH)2+2 + log_k -0.02 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +1.000Pa+4 +3.000H2O = Pa(OH)3+ + log_k -1.5 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000PaO2+ = PaO(OH)+2 + log_k 1.25 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.7 kJ/mol #03TRU/LEN + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000PaO2+ +1.000H2O = PaO2(OH) + log_k -7 #Original data 03TRU/LEN and 04FOU/PER + delta_h 61 kJ/mol #03TRU/LEN + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)+ + log_k 5.13 #07GIA/TRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +2.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)2- + log_k 8.24 #07GIA/TRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +3.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)3-3 + log_k 9.83 #07GIA/TRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000PaO2+ +2.000H2O = PaO2(OH)2- + log_k -16.4 #04FOU/PER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Zr+4 +1.000H2O = Zr(OH)+3 + log_k 0.32 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Zr+4 +2.000H2O = Zr(OH)2+2 + log_k 0.98 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Zr+4 +4.000H2O = Zr(OH)4 + log_k -2.19 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-6.000H+ +1.000Zr+4 +6.000H2O = Zr(OH)6-2 + log_k -29 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-15.000H+ +4.000Zr+4 +15.000H2O = Zr4(OH)15+ + log_k 12.58 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-16.000H+ +4.000Zr+4 +16.000H2O = Zr4(OH)16 + log_k 8.39 #05BRO/CUR + delta_h 301.12 kJ/mol # + # Enthalpy of formation: -6706.16 kJ/mol 05BRO/CUR + + ++1.000NO3- +1.000Zr+4 = ZrNO3+3 + log_k 1.59 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000NO3- +1.000Zr+4 = Zr(NO3)2+2 + log_k 2.64 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000SO4-2 +1.000Zr+4 = ZrSO4+2 + log_k 7.04 #05BRO/CUR + delta_h 36.94 kJ/mol # + # Enthalpy of formation: -1480.9 kJ/mol 05BRO/CUR + + ++1.000F- +1.000Zr+4 = ZrF+3 + log_k 10.12 #05BRO/CUR + delta_h -17.5 kJ/mol #05BRO/CUR + # Enthalpy of formation: -961.35 kJ/mol + + ++2.000F- +1.000Zr+4 = ZrF2+2 + log_k 18.55 #05BRO/CUR + delta_h -16.8 kJ/mol #05BRO/CUR + # Enthalpy of formation: -1296 kJ/mol + + ++3.000F- +1.000Zr+4 = ZrF3+ + log_k 24.72 #05BRO/CUR + delta_h -11.2 kJ/mol #05BRO/CUR + # Enthalpy of formation: -1625.75 kJ/mol + + ++4.000F- +1.000Zr+4 = ZrF4 + log_k 30.11 #05BRO/CUR + delta_h -22 kJ/mol #05BRO/CUR + # Enthalpy of formation: -1971.9 kJ/mol + + ++5.000F- +1.000Zr+4 = ZrF5- + log_k 34.6 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++6.000F- +1.000Zr+4 = ZrF6-2 + log_k 38.11 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cl- +1.000Zr+4 = ZrCl+3 + log_k 1.59 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Cl- +1.000Zr+4 = ZrCl2+2 + log_k 2.17 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +3.000Zr+4 +4.000H2O = Zr3(OH)4+8 + log_k 0.4 #05BRO/CUR + delta_h -1.98 kJ/mol # + # Enthalpy of formation: -2970.8 kJ/mol 05BRO/CUR + + ++4.000CO3-2 +1.000Zr+4 = Zr(CO3)4-4 + log_k 42.9 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000SO4-2 +1.000Zr+4 = Zr(SO4)2 + log_k 11.54 #05BRO/CUR + delta_h 67.38 kJ/mol # + # Enthalpy of formation: -2359.8 kJ/mol 05BRO/CUR + + ++3.000SO4-2 +1.000Zr+4 = Zr(SO4)3-2 + log_k 14.3 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Sb(OH)5 +1.000H2O = Sb(OH)6- + log_k -2.72 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +12.000Sb(OH)5 +4.000H2O = Sb12(OH)64-4 + log_k 20.34 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-5.000H+ +12.000Sb(OH)5 +5.000H2O = Sb12(OH)65-5 + log_k 16.72 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-6.000H+ +12.000Sb(OH)5 +6.000H2O = Sb12(OH)66-6 + log_k 11.89 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-7.000H+ +12.000Sb(OH)5 +7.000H2O = Sb12(OH)67-7 + log_k 6.07 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Cm+3 +1.000H2O = Cm(OH)+2 + log_k -7.2 #03GUI/FAN + delta_h 79.365 kJ/mol # + # Enthalpy of formation: -821.465 kJ/mol + + +-2.000H+ +1.000Cm+3 +2.000H2O = Cm(OH)2+ + log_k -15.1 #03GUI/FAN + delta_h 144.956 kJ/mol # + # Enthalpy of formation: -1041.704 kJ/mol + + +-3.000H+ +1.000Cm+3 +3.000H2O = Cm(OH)3 + log_k -26.2 #03GUI/FAN + delta_h 231.675 kJ/mol # + # Enthalpy of formation: -1240.815 kJ/mol + + ++1.000CO3-2 +1.000Cm+3 = CmCO3+ + log_k 7.9 #06DUR/CER + delta_h 153.982 kJ/mol # + # Enthalpy of formation: -1136.248 kJ/mol + + ++2.000CO3-2 +1.000Cm+3 = Cm(CO3)2- + log_k 12.6 #06DUR/CER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000CO3-2 +1.000Cm+3 = Cm(CO3)3-3 + log_k 14.6 #06DUR/CER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000CO3-2 +1.000Cm+3 = CmHCO3+2 + log_k 13.43 #03GUI/FAN, same as Am + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000H4(SiO4) +1.000Cm+3 = CmSiO(OH)3+2 + log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NO3- +1.000Cm+3 = CmNO3+2 + log_k 1.33 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000H2(PO4)- +1.000Cm+3 = CmPO4 + log_k -7.66 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +2.000H2(PO4)- +1.000Cm+3 = Cm(PO4)2-3 + log_k -19.23 #estimated by corrlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000H2(PO4)- +1.000Cm+3 = Cm(HPO4)+ + log_k -1.7 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +2.000H2(PO4)- +1.000Cm+3 = Cm(HPO4)2- + log_k -5.21 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Cm+3 +4.000H2O = Cm(OH)4- + log_k -40.7 #07NEC/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000SO4-2 +1.000Cm+3 = CmSO4+ + log_k 3.3 #03GUI/FAN, same as Am + delta_h 15.64 kJ/mol # + # Enthalpy of formation: -1508.7 kJ/mol estimated by analogy with Ln + + ++2.000SO4-2 +1.000Cm+3 = Cm(SO4)2- + log_k 3.7 #03GUI/FAN, same as Am + delta_h 20.88 kJ/mol # + # Enthalpy of formation: -2412.8 kJ/mol estimated by analogy with Ln + + ++1.000F- +1.000Cm+3 = CmF+2 + log_k 3.4 #03GUI/FAN, same as Am + delta_h 25.613 kJ/mol # + # Enthalpy of formation: -924.737 kJ/mol + + ++2.000F- +1.000Cm+3 = CmF2+ + log_k 5.8 #03GUI/FAN, same as Am + delta_h 20.62 kJ/mol # + # Enthalpy of formation: -1265.08 kJ/mol + + ++3.000F- +1.000Cm+3 = CmF3 + log_k 11.18 #69AZI/LYL + delta_h -15.485 kJ/mol # + # Enthalpy of formation: -1636.535 kJ/mol + + ++1.000Cl- +1.000Cm+3 = CmCl+2 + log_k 0.24 #03GUI/FAN, same as Am + delta_h 22.512 kJ/mol # + # Enthalpy of formation: -759.568 kJ/mol + + ++2.000Cl- +1.000Cm+3 = CmCl2+ + log_k -0.74 #03GUI/FAN, same as Am + delta_h 41.165 kJ/mol # + # Enthalpy of formation: -907.995 kJ/mol + + ++1.000H2(PO4)- +1.000Cm+3 = Cm(H2PO4)+2 + log_k 2.4 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000S2O4-2 = H2S2O4 + log_k 2.8 #04CHI + delta_h 20.207 kJ/mol # + # Enthalpy of formation: -733.293 kJ/mol + + ++1.000H+ +1.000S2O4-2 = HS2O4- + log_k 2.5 #04CHI + delta_h 3.834 kJ/mol # + # Enthalpy of formation: -749.666 kJ/mol + + ++8.000H+ +4.000e- +1.000CrO4-2 -4.000H2O = Cr+2 + log_k 67.22 #04CHI + delta_h -421.939 kJ/mol # + # Enthalpy of formation: -157.62 kJ/mol + + ++8.000H+ +3.000e- +1.000CrO4-2 -4.000H2O = Cr+3 + log_k 73.62 # + delta_h -504.82 kJ/mol # + # Enthalpy of formation: -240.5 kJ/mol 04CHI + + ++1.000H+ +1.000CrO4-2 = HCrO4- + log_k 6.52 #87PAL/WES, 04CHI + delta_h 6.016 kJ/mol # + # Enthalpy of formation: -872.984 kJ/mol + + ++2.000H+ +1.000CrO4-2 = H2CrO4 + log_k 6.32 #76BAE/MES, 04CHI + delta_h 39.596 kJ/mol # + # Enthalpy of formation: -839.404 kJ/mol + + ++2.000H+ +2.000CrO4-2 -1.000H2O = Cr2O7-2 + log_k 14.75 #87PAL/WES, 04CHI + delta_h -3.752 kJ/mol # + # Enthalpy of formation: -1475.923 kJ/mol + + ++1.000H+ +1.000H2(PO4)- +1.000CrO4-2 -1.000H2O = HCrPO7-2 + log_k 6.37 # + delta_h -36.39 kJ/mol # + # Enthalpy of formation: -1932.16 kJ/mol 76DEL/HEP + + ++2.000H+ +1.000H2(PO4)- +1.000CrO4-2 -1.000H2O = H2CrPO7- + log_k 9.02 # + delta_h -51.49 kJ/mol # + # Enthalpy of formation: -1947.26 kJ/mol 76DEL/HWP + + ++2.000H+ +1.000Cl- +1.000CrO4-2 -1.000H2O = CrO3Cl- + log_k 8.08 # + delta_h 5.5 kJ/mol # + # Enthalpy of formation: -754.8 kJ/mol 76DEL/HEP + + +-1.000H+ +1.000Cr+2 +1.000H2O = Cr(OH)+ + log_k -5.3 #83MIC/DEB, 04CHI + delta_h 30.327 kJ/mol # + # Enthalpy of formation: -413.123 kJ/mol + + ++1.000Cl- +1.000Cr+2 = CrCl+ + log_k 5.6 #91ALL/BRO + delta_h -20.2 kJ/mol #91ALL/BRO + # Enthalpy of formation: -344.9 kJ/mol + + +-1.000H+ +1.000Cr+3 +1.000H2O = Cr(OH)+2 + log_k -3.57 #87RAI/SAS, 04CHI + delta_h 38.079 kJ/mol # + # Enthalpy of formation: -488.251 kJ/mol + + +-2.000H+ +1.000Cr+3 +2.000H2O = Cr(OH)2+ + log_k -9.84 #87RAI/SAS, 04CHI + delta_h 98.567 kJ/mol # + # Enthalpy of formation: -713.593 kJ/mol + + +-3.000H+ +1.000Cr+3 +3.000H2O = Cr(OH)3 + log_k -16.19 #87RAI/SAS, 04CHI + delta_h 154.249 kJ/mol # + # Enthalpy of formation: -943.74 kJ/mol + + +-4.000H+ +1.000Cr+3 +4.000H2O = Cr(OH)4- + log_k -27.65 #87RAI/SAS, 04CHI + delta_h 203.822 kJ/mol # + # Enthalpy of formation: -1179.997 kJ/mol + + +-2.000H+ +2.000Cr+3 +2.000H2O = Cr2(OH)2+4 + log_k -5 #87RAI/SAS, 04CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +3.000Cr+3 +4.000H2O = Cr3(OH)4+5 + log_k -10.75 #87RAI/SAS, 04CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000H2(PO4)- +1.000Cr+3 = Cr(HPO4)+ + log_k 2.25 #76ALE/MAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H2(PO4)- +1.000Cr+3 = Cr(H2PO4)+2 + log_k 2.56 #66LAH/ADI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(H2PO4)- + log_k -7.87 #98ZIE/JON + delta_h 12.2 kJ/mol #98ZIE/JON + # Enthalpy of formation: -2388.42 kJ/mol + + +-4.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(HPO4)-2 + log_k -17.92 #98ZIE/JON + delta_h 13.9 kJ/mol #98ZIE/JON + # Enthalpy of formation: -2386.7 kJ/mol + + +-5.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(PO4)-3 + log_k -30.39 #98ZIE/JON + delta_h 23.8 kJ/mol #98ZIE/JON + # Enthalpy of formation: -2376.8 kJ/mol + + +-5.000H+ +2.000H2(PO4)- +1.000Cr+3 +4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + log_k -28.76 #98ZIE/JON + delta_h 14 kJ/mol #98ZIE/JON + # Enthalpy of formation: -3975.04 kJ/mol + + ++1.000SO4-2 +1.000Cr+3 = CrSO4+ + log_k 4.61 #81TUR/WHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cl- +1.000Cr+3 = CrCl+2 + log_k 0.62 #64SIL/MAR + delta_h 20.92 kJ/mol #64SIL/MAR + # Enthalpy of formation: -386.66 kJ/mol + + ++2.000Cl- +1.000Cr+3 = CrCl2+ + log_k -0.71 #64SIL/MAR + delta_h 20.92 kJ/mol #64SIL/MAR + # Enthalpy of formation: -553.74 kJ/mol + + +-1.000H+ +2.000Cl- +1.000Cr+3 +1.000H2O = Cr(OH)Cl2 + log_k -5.73 # + delta_h 32.72 kJ/mol # + # Enthalpy of formation: -827.77 kJ/mol 76DEL/HEP + + ++1.000Br- +1.000Cr+3 = CrBr+2 + log_k -0.62 # + delta_h 22.6 kJ/mol # + # Enthalpy of formation: -339.322 kJ/mol 76DEL/HEP + + ++1.000F- +1.000Cr+3 = CrF+2 + log_k 5.21 #81TUR/WHI + delta_h -2.51 kJ/mol #53HEP/JOL + # Enthalpy of formation: -578.36 kJ/mol + + ++2.000F- +1.000Cr+3 = CrF2+ + log_k 9.31 #81TUR/WHI + delta_h -0.418 kJ/mol #53HEP/JOL + # Enthalpy of formation: -911.618 kJ/mol + + ++3.000F- +1.000Cr+3 = CrF3 + log_k 11.91 #81TUR/WHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000I- = SnI2 + log_k 2.69 #68HAI/JOH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 -6.000H+ +6.000H2O = Sn(OH)6-2 + log_k -18.88 #98ODA/AMA in 99LOT/OCH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 -5.000H+ +5.000H2O = Sn(OH)5- + log_k -8.46 #98ODA/AMA in 99 LOT/OCH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -1.000H+ +1.000H2O = Th(OH)+3 + log_k -2.5 #09RAN/FUG + delta_h 44.2 kJ/mol #09RAN/FUG + # Enthalpy of formation: -1010.33 kJ/mol + + ++1.000Th+4 -2.000H+ +2.000H2O = Th(OH)2+2 + log_k -6.2 #09RAN/FUG + delta_h 85.7 kJ/mol #09RAN/FUG + # Enthalpy of formation: -1254.66 kJ/mol + + ++1.000Th+4 -3.000H+ +3.000H2O = Th(OH)3+ + log_k -11 #09GRI/RIB + delta_h 125.623 kJ/mol # + # Enthalpy of formation: -1500.554 kJ/mol + + ++2.000Th+4 -2.000H+ +2.000H2O = Th2(OH)2+6 + log_k -5.9 #09RAN/FUG + delta_h 58.3 kJ/mol #09RAN/FUG + # Enthalpy of formation: -2050.76 kJ/mol + + ++4.000Th+4 -8.000H+ +8.000H2O = Th4(OH)8+8 + log_k -20.4 #09RAN/FUG + delta_h 243 kJ/mol #09RAN/FUG + # Enthalpy of formation: -5118.44 kJ/mol + + ++1.000Th+4 +1.000F- = ThF+3 + log_k 8.87 #09RAN/FUG + delta_h -0.4 kJ/mol #09RAN/FUG + # Enthalpy of formation: -1104.45 kJ/mol + + ++1.000Th+4 +2.000F- = ThF2+2 + log_k 15.63 #09RAN/FUG + delta_h -3.3 kJ/mol #09RAN/FUG + # Enthalpy of formation: -1442.7 kJ/mol + + ++1.000Th+4 +3.000F- = ThF3+ + log_k 20.67 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +4.000F- = ThF4 + log_k 25.58 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Cl- = ThCl+3 + log_k 1.7 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000SO4-2 = Th(SO4)+2 + log_k 6.17 #09RAN/FUG + delta_h 20.92 kJ/mol #09RAN/FUG + # Enthalpy of formation: -1657.12 kJ/mol + + ++1.000Th+4 +2.000SO4-2 = Th(SO4)2 + log_k 9.69 #09RAN/FUG + delta_h 40.38 kJ/mol #09RAN/FUG + # Enthalpy of formation: -2547 kJ/mol + + ++1.000Th+4 +1.000NO3- = Th(NO3)+3 + log_k 1.3 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +5.000CO3-2 = Th(CO3)5-6 + log_k 31 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++6.000Th+4 -15.000H+ +15.000H2O = Th6(OH)15+9 + log_k -36.8 #09RAN/FUG + delta_h 472.8 kJ/mol #09RAN/FUG + # Enthalpy of formation: -8426.85 kJ/mol + + ++1.000Th+4 -3.000H+ +1.000CO3-2 +3.000H2O = Th(OH)3(CO3)- + log_k -3.7 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +4.000H2O = Th(OH)4 + log_k -17.4 #09RAN/FUG + delta_h 152.688 kJ/mol # + # Enthalpy of formation: -1759.319 kJ/mol + + ++1.000UO2+2 -1.000H+ +1.000H2O = UO2(OH)+ + log_k -5.25 #03GUI/FAN + delta_h 43.458 kJ/mol # + # Enthalpy of formation: -1261.372 kJ/mol + + ++2.000UO2+2 -1.000H+ +1.000H2O = (UO2)2(OH)+3 + log_k -2.7 #92GRE/FUG + delta_h 14.354 kJ/mol # + # Enthalpy of formation: -2309.476 kJ/mol + + ++2.000UO2+2 -2.000H+ +2.000H2O = (UO2)2(OH)2+2 + log_k -5.62 #92GRE/FUG + delta_h 37.595 kJ/mol # + # Enthalpy of formation: -2572.065 kJ/mol + + ++3.000UO2+2 -5.000H+ +5.000H2O = (UO2)3(OH)5+ + log_k -15.55 #92GRE/FUG + delta_h 97.063 kJ/mol # + # Enthalpy of formation: -4389.086 kJ/mol + + ++3.000UO2+2 -7.000H+ +7.000H2O = (UO2)3(OH)7- + log_k -32.2 #92SAN/BRU + delta_h 229.868 kJ/mol # + # Enthalpy of formation: -4827.942 kJ/mol + + ++1.000UO2+2 -2.000H+ +2.000H2O = UO2(OH)2 + log_k -12.15 #03GUI/FAN + delta_h 111.16 kJ/mol # + # Enthalpy of formation: -1479.5 kJ/mol 82WAG/EVA + + ++1.000UO2+2 -3.000H+ +3.000H2O = UO2(OH)3- + log_k -20.25 #03GUI/FAN + delta_h 148.06 kJ/mol #Estimated by linear correlations + # Enthalpy of formation: -1728.43 kJ/mol + + ++1.000UO2+2 -4.000H+ +4.000H2O = UO2(OH)4-2 + log_k -32.4 #03GUI/FAN + delta_h 156.138 kJ/mol # + # Enthalpy of formation: -2006.182 kJ/mol + + ++1.000UO2+2 +1.000SO4-2 = UO2(SO4) + log_k 3.15 #03GUI/FAN + delta_h 19.5 kJ/mol #03GUI/FAN + # Enthalpy of formation: -1908.84 kJ/mol + + ++1.000UO2+2 +2.000SO4-2 = UO2(SO4)2-2 + log_k 4.14 #03GUI/FAN + delta_h 35.1 kJ/mol #03GUI/FAN + # Enthalpy of formation: -2802.58 kJ/mol + + ++1.000UO2+2 +1.000Cl- = UO2Cl+ + log_k 0.17 #92GRE/FUG + delta_h 8 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1178.08 kJ/mol + + ++1.000UO2+2 +2.000Cl- = UO2Cl2 + log_k -1.1 #92GRE/FUG + delta_h 15 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1338.16 kJ/mol + + ++1.000UO2+2 +1.000F- = UO2F+ + log_k 5.16 #03GUI/FAN + delta_h 1.7 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1352.65 kJ/mol + + ++1.000UO2+2 +2.000F- = UO2F2 + log_k 8.83 #03GUI/FAN + delta_h 2.1 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1687.6 kJ/mol + + ++1.000UO2+2 +3.000F- = UO2F3- + log_k 10.9 #03GUI/FAN + delta_h 2.35 kJ/mol #92GRE/FUG + # Enthalpy of formation: -2022.7 kJ/mol + + ++1.000UO2+2 +4.000F- = UO2F4-2 + log_k 11.84 #03GUI/FAN + delta_h 0.29 kJ/mol #92GRE/FUG + # Enthalpy of formation: -2360.11 kJ/mol + + ++1.000UO2+2 +1.000Br- = UO2Br+ + log_k 0.22 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000NO3- = UO2(NO3)+ + log_k 0.3 #92GRE/FUG + delta_h 3.9 kJ/mol #08RAO/TIA + # Enthalpy of formation: -1221.95 kJ/mol + + ++1.000UO2+2 +2.000CO3-2 = UO2(CO3)2-2 + log_k 16.61 #03GUI/FAN + delta_h 18.5 kJ/mol #92GRE/FUG + # Enthalpy of formation: -2350.96 kJ/mol + + ++1.000UO2+2 +3.000CO3-2 = UO2(CO3)3-4 + log_k 21.84 #03GUI/FAN + delta_h -39.2 kJ/mol # + # Enthalpy of formation: -3083.89 kJ/mol + + ++1.000UO2+2 +1.000S2O3-2 = UO2(S2O3) + log_k 2.8 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000UO2+2 +6.000CO3-2 = (UO2)3(CO3)6-6 + log_k 54 #92GRE/FUG + delta_h -62.7 kJ/mol #92GRE/FUG + # Enthalpy of formation: -7171.08 kJ/mol + + ++1.000UO2+2 +1.000CO3-2 = UO2(CO3) + log_k 9.94 #03GUI/FAN + delta_h 5 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1689.23 kJ/mol + + ++1.000UO2+2 +1.000H2(PO4)- = UO2(H2PO4)+ + log_k 3.26 #92GRE/FUG + delta_h -15.34 kJ/mol # + # Enthalpy of formation: -2336.94 kJ/mol + + ++1.000UO2+2 +2.000H2(PO4)- = UO2(H2PO4)2 + log_k 4.92 #92GRE/FUG + delta_h -51.871 kJ/mol # + # Enthalpy of formation: -6902.925 kJ/mol + + ++1.000UO2+2 -2.000H+ +1.000H2(PO4)- = UO2(PO4)- + log_k -6.33 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -1.000H+ +1.000H2(PO4)- = UO2(HPO4) + log_k 0.03 #92GRE/FUG + delta_h 2.795 kJ/mol # + # Enthalpy of formation: -4408.507 kJ/mol + + ++1.000UO2+2 +1.000H+ +1.000H2(PO4)- = UO2(H3PO4)+2 + log_k 2.9 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000H+ +2.000H2(PO4)- = UO2H5(PO4)2+ + log_k 5.93 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000SO3-2 = UO2(SO3) + log_k 6.6 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 +1.000NpO2+2 +6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 + log_k 53.59 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (UO2)2(CO3)(OH)3- + log_k -0.86 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000UO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (UO2)3(CO3)(OH)3+ + log_k 0.66 #92GRE/FUG + delta_h 81.159 kJ/mol # + # Enthalpy of formation: -4361.23 kJ/mol + + ++3.000UO2+2 -4.000H+ +4.000H2O = (UO2)3(OH)4+2 + log_k -11.9 #92GRE/FUG + delta_h 84.264 kJ/mol # + # Enthalpy of formation: -4251.906 kJ/mol + + ++4.000UO2+2 -7.000H+ +7.000H2O = (UO2)4(OH)7+ + log_k -21.9 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 -1.000H+ +1.000H2O = PuO2(OH)+ + log_k -5.5 #01LEM/FUG + delta_h 28 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1079.866 kJ/mol + + ++1.000PuO2+2 -2.000H+ +2.000H2O = PuO2(OH)2 + log_k -13.2 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000PuO2+2 -2.000H+ +2.000H2O = (PuO2)2(OH)2+2 + log_k -7.5 #01LEM/FUG + delta_h 43.583 kJ/mol # + # Enthalpy of formation: -2172.149 kJ/mol + + ++1.000PuO2+2 +1.000CO3-2 = PuO2(CO3) + log_k 9.5 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +2.000CO3-2 = PuO2(CO3)2-2 + log_k 14.7 #03GUI/FAN + delta_h -27 kJ/mol #03GUI/FAN + # Enthalpy of formation: -2199.496 kJ/mol + + ++1.000PuO2+2 +3.000CO3-2 = PuO2(CO3)3-4 + log_k 18 #03GUI/FAN + delta_h -38.6 kJ/mol #03GUI/FAN + # Enthalpy of formation: -2886.326 kJ/mol + + ++3.000PuO2+2 +6.000CO3-2 = (PuO2)3(CO3)6-6 + log_k 46.02 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 +1.000PuO2+2 +6.000CO3-2 = PuO2(CO3)6(UO2)2-6 + log_k 53.48 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000Cl- = PuO2Cl+ + log_k 0.23 #03GUI/FAN + delta_h 4.187 kJ/mol # + # Enthalpy of formation: -984.929 kJ/mol + + ++1.000PuO2+2 +2.000Cl- = PuO2Cl2 + log_k -1.15 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000F- = PuO2F+ + log_k 4.56 #01LEM/FUG + delta_h -3.653 kJ/mol # + # Enthalpy of formation: -1161.039 kJ/mol + + ++1.000PuO2+2 +2.000F- = PuO2F2 + log_k 7.25 #01LEM/FUG + delta_h 1.208 kJ/mol # + # Enthalpy of formation: -1491.528 kJ/mol + + ++1.000PuO2+2 +3.000F- = PuO2F3- + log_k 9.59 #85SAW/CHA + delta_h 2.401 kJ/mol # + # Enthalpy of formation: -1825.685 kJ/mol + + ++1.000PuO2+2 +1.000SO4-2 = PuO2(SO4) + log_k 3.38 #01LEM/FUG + delta_h 16.1 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1715.276 kJ/mol + + ++1.000PuO2+2 +2.000SO4-2 = PuO2(SO4)2-2 + log_k 4.4 #01LEM/FUG + delta_h 43 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2597.716 kJ/mol + + ++1.000PuO2+2 +1.000e- = PuO2+ + log_k 15.82 # + delta_h -88.091 kJ/mol #01LEM/FUG + # Enthalpy of formation: -910.127 kJ/mol + + ++1.000PuO2+ +3.000CO3-2 = PuO2(CO3)3-5 + log_k 5.03 # + delta_h -19.11 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2954.927 kJ/mol + + ++1.000PuO2+ +1.000SO4-2 = PuO2(SO4)- + log_k 0.44 #In analogy to NpO2)(SO4)- + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+ +1.000F- = PuO2F + log_k 1.2 #In analogy to NpO2)F + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+ -1.000H+ +1.000H2(PO4)- = PuO2(HPO4)- + log_k -4.86 #NEA Guidelines in 01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -1.000H+ +1.000H2O = Pu(OH)+3 + log_k 0.6 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 36 kJ/mol #01LEM/FUG + # Enthalpy of formation: -789.725 kJ/mol + + ++1.000Pu+4 -2.000H+ +2.000H2O = Pu(OH)2+2 + log_k 0.6 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 49.569 kJ/mol # + # Enthalpy of formation: -1061.986 kJ/mol + + ++1.000Pu+4 -3.000H+ +3.000H2O = Pu(OH)3+ + log_k -2.3 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 68.543 kJ/mol # + # Enthalpy of formation: -1328.842 kJ/mol + + ++1.000Pu+4 -4.000H+ +4.000H2O = Pu(OH)4 + log_k -8.5 #03GUI/FAN + delta_h 99.049 kJ/mol # + # Enthalpy of formation: -1584.166 kJ/mol + + ++1.000Pu+4 +5.000CO3-2 = Pu(CO3)5-6 + log_k 35.65 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +4.000CO3-2 = Pu(CO3)4-4 + log_k 37 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000SO4-2 = Pu(SO4)+2 + log_k 6.89 #01LEM/FUG + delta_h 13.753 kJ/mol # + # Enthalpy of formation: -1435.482 kJ/mol + + ++1.000Pu+4 +2.000SO4-2 = Pu(SO4)2 + log_k 11.14 #01LEM/FUG + delta_h 43.906 kJ/mol # + # Enthalpy of formation: -2314.669 kJ/mol + + ++1.000Pu+4 +1.000Cl- = PuCl+3 + log_k 1.8 #01LEM/FUG + delta_h 19.82 kJ/mol # + # Enthalpy of formation: -687.155 kJ/mol + + ++1.000Pu+4 +1.000F- = PuF+3 + log_k 8.84 #01LEM/FUG + delta_h 9.1 kJ/mol #01LEM/FUG + # Enthalpy of formation: -866.145 kJ/mol + + ++1.000Pu+4 +2.000F- = PuF2+2 + log_k 15.7 #01LEM/FUG + delta_h 11 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1199.595 kJ/mol + + ++1.000Pu+4 +1.000I- = PuI+3 + log_k 1.62 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000NO3- = Pu(NO3)+3 + log_k 1.95 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000Br- = PuBr+3 + log_k 1.6 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +3.000F- = PuF3+ + log_k 20.11 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000e- = Pu+3 + log_k 17.69 # + delta_h -51.895 kJ/mol # + # Enthalpy of formation: -591.79 kJ/mol 01LEM/FUG + + ++1.000Pu+3 -1.000H+ +1.000H2O = Pu(OH)+2 + log_k -6.9 #01LEM/FUG + delta_h 78.274 kJ/mol # + # Enthalpy of formation: -799.346 kJ/mol + + ++1.000Pu+3 -2.000H+ +2.000H2O = Pu(OH)2+ + log_k -15.9 #80ALL/KIP + delta_h 150.342 kJ/mol # + # Enthalpy of formation: -1013.108 kJ/mol + + ++1.000Pu+3 -3.000H+ +3.000H2O = Pu(OH)3 + log_k -25.3 #80ALL/KIP + delta_h 227.54 kJ/mol # + # Enthalpy of formation: -1221.74 kJ/mol + + ++1.000Pu+3 +1.000CO3-2 = Pu(CO3)+ + log_k 7.64 #Estimated by correlation with An(III) in function of ionic radii + delta_h 152.754 kJ/mol # + # Enthalpy of formation: -1114.266 kJ/mol + + ++1.000Pu+3 +2.000CO3-2 = Pu(CO3)2- + log_k 12.54 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +3.000CO3-2 = Pu(CO3)3-3 + log_k 16.4 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000SO4-2 = Pu(SO4)+ + log_k 3.91 #01LEM/FUG + delta_h 17.24 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1483.89 kJ/mol + + ++1.000Pu+3 +2.000SO4-2 = Pu(SO4)2- + log_k 5.7 #01LEM/FUG + delta_h 11.88 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2398.59 kJ/mol + + ++1.000Pu+3 +1.000I- = PuI+2 + log_k 1.1 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 -1.000H+ +1.000H2(PO4)- = Pu(HPO4)+ + log_k -1.82 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 -2.000H+ +2.000H2(PO4)- = Pu(HPO4)2- + log_k -5.46 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000NO3- = Pu(NO3)+2 + log_k 1.33 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000e- = U+3 + log_k -9.35 #92GRE/FUG + delta_h 102.1 kJ/mol #92GRE/FUG + # Enthalpy of formation: -489.1 kJ/mol + + ++1.000UO2+2 +4.000H+ +2.000e- -2.000H2O = U+4 + log_k 9.04 #92GRE/FUG + delta_h -143.86 kJ/mol # + # Enthalpy of formation: -591.2 kJ/mol 92GRE/FUG + + ++1.000U+4 -1.000H+ +1.000H2O = U(OH)+3 + log_k -0.54 #92GRE/FUG + delta_h 46.91 kJ/mol # + # Enthalpy of formation: -830.12 kJ/mol + + ++1.000U+4 -4.000H+ +4.000H2O = U(OH)4 + log_k -10 #03GUI/FAN + delta_h 109.881 kJ/mol # + # Enthalpy of formation: -1624.639 kJ/mol + + ++1.000U+4 +5.000CO3-2 = U(CO3)5-6 + log_k 34 #03GUI/FAN + delta_h -20 kJ/mol #03GUI/FAN + # Enthalpy of formation: -3987.35 kJ/mol + + ++1.000U+4 +1.000SO4-2 = U(SO4)+2 + log_k 6.58 #92GRE/FUG + delta_h 8 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1492.54 kJ/mol + + ++1.000U+4 +2.000SO4-2 = U(SO4)2 + log_k 10.51 #92GRE/FUG + delta_h 32.7 kJ/mol #92GRE/FUG + # Enthalpy of formation: -2377.18 kJ/mol + + ++1.000U+4 +1.000Cl- = UCl+3 + log_k 1.72 #92GRE/FUG + delta_h -19 kJ/mol #92GRE/FUG + # Enthalpy of formation: -777.28 kJ/mol + + ++1.000U+4 +1.000Br- = UBr+3 + log_k 1.46 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000F- = UF+3 + log_k 9.42 #03GUI/FAN + delta_h -5.6 kJ/mol #92GRE/FUG + # Enthalpy of formation: -932.15 kJ/mol + + ++1.000U+4 +2.000F- = UF2+2 + log_k 16.56 #03GUI/FAN + delta_h -3.5 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1265.4 kJ/mol + + ++1.000U+4 +3.000F- = UF3+ + log_k 21.89 #03GUI/FAN + delta_h 0.5 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1596.75 kJ/mol + + ++1.000U+4 +4.000F- = UF4 + log_k 26.34 #03GUI/FAN + delta_h -8.429 kJ/mol # + # Enthalpy of formation: -1941.029 kJ/mol + + ++1.000U+4 +5.000F- = UF5- + log_k 27.73 #03GUI/FAN + delta_h -11.624 kJ/mol # + # Enthalpy of formation: -2279.574 kJ/mol + + ++1.000U+4 +6.000F- = UF6-2 + log_k 29.8 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000I- = UI+3 + log_k 1.25 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000NO3- = U(NO3)+3 + log_k 1.47 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +2.000NO3- = U(NO3)2+2 + log_k 2.3 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +4.000CO3-2 = U(CO3)4-4 + log_k 35.12 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000e- = UO2+ + log_k 1.48 # + delta_h -6.127 kJ/mol # + # Enthalpy of formation: -1025.127 kJ/mol + + ++1.000UO2+ +3.000CO3-2 = UO2(CO3)3-5 + log_k 6.95 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000e- = Np+3 + log_k 3.7 # + delta_h 28.838 kJ/mol # + # Enthalpy of formation: -527.184 kJ/mol 01LEM/FUG + + ++1.000Np+3 -1.000H+ +1.000H2O = Np(OH)+2 + log_k -6.8 #01LEM/FUG + delta_h 77.089 kJ/mol # + # Enthalpy of formation: -735.925 kJ/mol + + ++1.000Np+3 -2.000H+ +2.000H2O = Np(OH)2+ + log_k -17 #80ALL/KIP + delta_h 155.529 kJ/mol # + # Enthalpy of formation: -943.315 kJ/mol + + ++1.000Np+3 -3.000H+ +3.000H2O = Np(OH)3 + log_k -27 #80ALL/KIP + delta_h 235.824 kJ/mol # + # Enthalpy of formation: -1148.85 kJ/mol + + ++1.000Np+3 +1.000CO3-2 = Np(CO3)+ + log_k 7.67 #Estimated by correlation with An(III) in function of ionic radii + delta_h 156.37 kJ/mol # + # Enthalpy of formation: -1046.044 kJ/mol + + ++1.000Np+3 +2.000CO3-2 = Np(CO3)2- + log_k 12.6 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 +3.000CO3-2 = Np(CO3)3-3 + log_k 15.66 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 +1.000SO4-2 = Np(SO4)+ + log_k 3.86 #Estimated by correlation with An(III) in function of ionic radii + delta_h 17.886 kJ/mol # + # Enthalpy of formation: -1418.638 kJ/mol + + ++1.000Np+3 +2.000SO4-2 = Np(SO4)2- + log_k 5.56 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -1.000H+ +1.000H2O = Np(OH)+3 + log_k 0.55 #03GUI/FAN + delta_h 38.192 kJ/mol # + # Enthalpy of formation: -803.66 kJ/mol + + ++1.000Np+4 -4.000H+ +4.000H2O = Np(OH)4 + log_k -8.3 #03GUI/FAN + delta_h 101.442 kJ/mol # + # Enthalpy of formation: -1597.9 kJ/mol + + ++1.000Np+4 +4.000CO3-2 = Np(CO3)4-4 + log_k 36.68 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +5.000CO3-2 = Np(CO3)5-6 + log_k 35.61 #01LEM/FUG + delta_h -1.612 kJ/mol # + # Enthalpy of formation: -3933.784 kJ/mol + + ++1.000Np+4 +1.000SO4-2 = Np(SO4)+2 + log_k 6.85 #01LEM/FUG + delta_h 29.84 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1435.522 kJ/mol 01LEM/FUG + + ++1.000Np+4 +2.000SO4-2 = Np(SO4)2 + log_k 11.05 #01LEM/FUG + delta_h 55.38 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2319.322 kJ/mol + + ++1.000Np+4 +1.000Cl- = NpCl+3 + log_k 1.5 #01LEM/FUG + delta_h 24.173 kJ/mol # + # Enthalpy of formation: -698.929 kJ/mol + + ++1.000Np+4 +1.000F- = NpF+3 + log_k 8.96 #01LEM/FUG + delta_h 1.5 kJ/mol #01LEM/FUG + # Enthalpy of formation: -889.872 kJ/mol + + ++1.000Np+4 +2.000F- = NpF2+2 + log_k 15.7 #01LEM/FUG + delta_h 15.93 kJ/mol # + # Enthalpy of formation: -1210.792 kJ/mol + + ++1.000Np+4 +3.000F- = NpF3+ + log_k 20.05 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +4.000F- = NpF4 + log_k 25.95 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000I- = NpI+3 + log_k 1.5 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000NO3- = Np(NO3)+3 + log_k 1.9 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -3.000H+ +1.000CO3-2 +3.000H2O = Np(CO3)(OH)3- + log_k 3.82 #93ERI/NDA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +1.000e- = NpO2+ + log_k 19.59 # + delta_h -117.448 kJ/mol # + # Enthalpy of formation: -978.181 kJ/mol 01LEM/FUG + + ++1.000NpO2+ -1.000H+ +1.000H2O = NpO2(OH) + log_k -11.3 #01LEM/FUG + delta_h 64.785 kJ/mol # + # Enthalpy of formation: -1199.226 kJ/mol + + ++1.000NpO2+ +1.000CO3-2 = NpO2(CO3)- + log_k 4.96 #01LEM/FUG + delta_h 59.904 kJ/mol # + # Enthalpy of formation: -1593.507 kJ/mol + + ++1.000NpO2+ +2.000CO3-2 = NpO2(CO3)2-3 + log_k 6.53 #01LEM/FUG + delta_h 39.027 kJ/mol # + # Enthalpy of formation: -2289.614 kJ/mol + + ++1.000NpO2+ +3.000CO3-2 = NpO2(CO3)3-5 + log_k 5.5 # + delta_h -13.249 kJ/mol # + # Enthalpy of formation: -3017.12 kJ/mol 01LEM/FUG + + ++1.000NpO2+ +1.000SO4-2 = NpO2(SO4)- + log_k 0.44 #01LEM/FUG + delta_h 23.2 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1864.321 kJ/mol + + ++1.000NpO2+ +1.000Cl- = NpO2Cl + log_k -0.93 #94NEC/KIM + delta_h 25.972 kJ/mol # + # Enthalpy of formation: -1119.289 kJ/mol + + ++1.000NpO2+ +1.000F- = NpO2F + log_k 1.2 #01LEM/FUG + delta_h 40.768 kJ/mol # + # Enthalpy of formation: -1272.763 kJ/mol + + ++1.000NpO2+2 +3.000CO3-2 = NpO2(CO3)3-4 + log_k 19.37 # + delta_h -41.9 kJ/mol # + # Enthalpy of formation: -2928.323 kJ/mol 01LEM/FUG + + ++1.000NpO2+2 -1.000H+ +1.000H2O = NpO2(OH)+ + log_k -5.1 #01LEM/FUG + delta_h 42.957 kJ/mol # + # Enthalpy of formation: -1103.606 kJ/mol + + ++1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2 + log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000NpO2+2 -2.000H+ +2.000H2O = (NpO2)2(OH)2+2 + log_k -6.27 #01LEM/FUG + delta_h 44.996 kJ/mol # + # Enthalpy of formation: -2248.13 kJ/mol + + ++1.000NpO2+2 +1.000CO3-2 = NpO2(CO3) + log_k 9.32 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +2.000CO3-2 = NpO2(CO3)2-2 + log_k 16.52 #01LEM/FUG + delta_h 13.776 kJ/mol # + # Enthalpy of formation: -2197.417 kJ/mol + + ++3.000NpO2+2 +6.000CO3-2 = (NpO2)3(CO3)6-6 + log_k 49.84 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +1.000SO4-2 = NpO2(SO4) + log_k 3.28 #01LEM/FUG + delta_h 16.7 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1753.373 kJ/mol + + ++1.000NpO2+2 +2.000SO4-2 = NpO2(SO4)2-2 + log_k 4.7 #01LEM/FUG + delta_h 26 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2653.413 kJ/mol + + ++1.000NpO2+2 +1.000Cl- = NpO2Cl+ + log_k 0.4 #01LEM/FUG + delta_h 8.387 kJ/mol # + # Enthalpy of formation: -1019.426 kJ/mol + + ++1.000NpO2+2 +1.000F- = NpO2F+ + log_k 4.57 #01LEM/FUG + delta_h 1.4 kJ/mol # + # Enthalpy of formation: -1194.683 kJ/mol + + ++1.000NpO2+2 +2.000F- = NpO2F2 + log_k 7.6 #01LEM/FUG + delta_h 4.321 kJ/mol # + # Enthalpy of formation: -1527.112 kJ/mol + + ++1.000NpO2+2 -1.000H+ +1.000H2(PO4)- = NpO2(HPO4) + log_k -1.01 #01LEM/FUG + delta_h 92.209 kJ/mol # + # Enthalpy of formation: -2071.124 kJ/mol + + ++1.000NpO2+2 +1.000NO3- = NpO2(NO3)+ + log_k 0.3 #logK value in analogy to UO2NO3+ + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 -2.000H+ +1.000CO3-2 +2.000H2O = NpO2(CO3)(OH)2-2 + log_k -7.69 #99CHO/BRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +1.000H+ -1.000H2O = TcO(OH)+ + log_k 2.79 # + delta_h 4.02 kJ/mol #97NGU/LAN + # Enthalpy of formation: -459.47 kJ/mol + + ++1.000TcO(OH)2 -1.000H+ +1.000H2O = (TcO)(OH)3- + log_k -10.8 # + delta_h 39.03 kJ/mol #97NGU/LAN + # Enthalpy of formation: -996.12 kJ/mol + + ++1.000Eu+3 -1.000H+ +1.000H2O = Eu(OH)+2 + log_k -7.8 #95SPA/BRU + delta_h 79.824 kJ/mol # + # Enthalpy of formation: -811.337 kJ/mol + + ++1.000Eu+3 -2.000H+ +2.000H2O = Eu(OH)2+ + log_k -15.7 #07NEC/ALT + delta_h 144.521 kJ/mol # + # Enthalpy of formation: -1032.471 kJ/mol + + ++1.000Eu+3 -3.000H+ +3.000H2O = Eu(OH)3 + log_k -26.2 #07NEC/ALT + delta_h 226.86 kJ/mol # + # Enthalpy of formation: -1235.961 kJ/mol + + ++1.000Eu+3 +1.000CO3-2 = Eu(CO3)+ + log_k 7.9 #95SPA/BRU + delta_h 167.549 kJ/mol # + # Enthalpy of formation: -1113.013 kJ/mol + + ++1.000Eu+3 +1.000F- = EuF+2 + log_k 4.33 #07LUO/BYR + delta_h 24.956 kJ/mol # + # Enthalpy of formation: -915.725 kJ/mol + + ++1.000Eu+3 +2.000F- = EuF2+ + log_k 6.55 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.483 kJ/mol # + # Enthalpy of formation: -1254.548 kJ/mol + + ++1.000Eu+3 +1.000Br- = EuBr+2 + log_k 0.25 #95SPA/BRU + delta_h 16.223 kJ/mol # + # Enthalpy of formation: -710.518 kJ/mol + + ++1.000Eu+3 +2.000Br- = EuBr2+ + log_k -0.09 #95SPA/BRU + delta_h 26.498 kJ/mol # + # Enthalpy of formation: -821.653 kJ/mol + + ++1.000Eu+3 +2.000CO3-2 = Eu(CO3)2- + log_k 12.9 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000H+ +1.000CO3-2 = Eu(HCO3)+2 + log_k 12.43 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 -2.000H+ +1.000H2(PO4)- = Eu(PO4) + log_k -7.36 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 -4.000H+ +2.000H2(PO4)- = Eu(PO4)2-3 + log_k -18.46 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000SO4-2 = Eu(SO4)+ + log_k 3.5 #95SPA/BRU + delta_h 15.577 kJ/mol # + # Enthalpy of formation: -1499.094 kJ/mol + + ++1.000Eu+3 +2.000SO4-2 = Eu(SO4)2- + log_k 5.2 #95SPA/BRU + delta_h 27.787 kJ/mol # + # Enthalpy of formation: -2396.224 kJ/mol + + ++1.000Eu+3 -1.000H+ +1.000H2(PO4)- = Eu(HPO4)+ + log_k -1.51 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 -2.000H+ +2.000H2(PO4)- = Eu(HPO4)2- + log_k -4.82 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000H2(PO4)- = Eu(H2PO4)+2 + log_k 2.4 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000Cl- = EuCl+2 + log_k 0.76 #Original data 01LUO/BYR and 04LUO/BYR + delta_h 21.929 kJ/mol # + # Enthalpy of formation: -750.482 kJ/mol + + ++1.000Eu+3 +2.000Cl- = EuCl2+ + log_k -0.05 #95SPA/BRU + delta_h 35.334 kJ/mol # + # Enthalpy of formation: -904.158 kJ/mol + + ++1.000Sm+3 -1.000H+ +1.000H2O = Sm(OH)+2 + log_k -7.9 #95SPA/BRU + delta_h 81.304 kJ/mol # + # Enthalpy of formation: -895.725 kJ/mol + + ++1.000Sm+3 +1.000Cl- = SmCl+2 + log_k 0.72 #Original data 01LUO/BYR and 07LUO/BYR + delta_h 22.277 kJ/mol # + # Enthalpy of formation: -836.002 kJ/mol + + ++1.000Sm+3 +1.000F- = SmF+2 + log_k 4.21 #07LUO/BYR + delta_h 24.18 kJ/mol # + # Enthalpy of formation: -1002.369 kJ/mol + + ++1.000Sm+3 +1.000Br- = SmBr+2 + log_k 0.23 #96FAL/REA + delta_h 17.023 kJ/mol # + # Enthalpy of formation: -795.586 kJ/mol + + ++1.000Sm+3 +1.000H+ +1.000CO3-2 = Sm(HCO3)+2 + log_k 12.43 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 +1.000NO3- = Sm(NO3)+2 + log_k 0.9 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -2.000H+ +1.000H2(PO4)- = Sm(PO4) + log_k -7.46 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -4.000H+ +2.000H2(PO4)- = Sm(PO4)2-3 + log_k -18.72 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -1.000H+ +1.000H2(PO4)- = Sm(HPO4)+ + log_k -1.61 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -2.000H+ +2.000H2(PO4)- = Sm(HPO4)2- + log_k -5.02 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 +1.000H2(PO4)- = Sm(H2PO4)+2 + log_k 2.35 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -4.000H+ +4.000H2O = Sm(OH)4- + log_k -40.7 #07NEC/ALT + delta_h 298.594 kJ/mol # + # Enthalpy of formation: -1535.925 kJ/mol + + ++1.000Sm+3 -2.000H+ +2.000H2O = Sm(OH)2+ + log_k -15.7 #07NEC/ALT + delta_h 145.698 kJ/mol # + # Enthalpy of formation: -1117.161 kJ/mol + + ++1.000Sm+3 -3.000H+ +3.000H2O = Sm(OH)3 + log_k -26.2 #07NEC/ALT + delta_h 228.395 kJ/mol # + # Enthalpy of formation: -1320.294 kJ/mol + + ++1.000Sm+3 +1.000CO3-2 = Sm(CO3)+ + log_k 7.8 #95SPA/BRU + delta_h 163.392 kJ/mol # + # Enthalpy of formation: -1203.037 kJ/mol + + ++1.000Sm+3 +2.000CO3-2 = Sm(CO3)2- + log_k 12.8 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 +1.000SO4-2 = Sm(SO4)+ + log_k 3.5 #95SPA/BRU + delta_h 16.575 kJ/mol # + # Enthalpy of formation: -1583.964 kJ/mol + + ++1.000Sm+3 +2.000SO4-2 = Sm(SO4)2- + log_k 5.2 #95SPA/BRU + delta_h 24.91 kJ/mol # + # Enthalpy of formation: -2484.969 kJ/mol + + +-1.000H+ +1.000Pd+2 +1.000H2O = Pd(OH)+ + log_k -1.86 #70NAB/KAL + delta_h 11.9 kJ/mol # + # Enthalpy of formation: -84.047 kJ/mol + + +-2.000H+ +1.000Pd+2 +2.000H2O = Pd(OH)2 + log_k -3.79 #70NAB/KAL + delta_h 15.293 kJ/mol # + # Enthalpy of formation: -366.483 kJ/mol + + +-3.000H+ +1.000Pd+2 +3.000H2O = Pd(OH)3- + log_k -15.93 #70NAB/KAL + delta_h 54.863 kJ/mol # + # Enthalpy of formation: -612.744 kJ/mol + + +-4.000H+ +1.000Pd+2 +4.000H2O = Pd(OH)4-2 + log_k -29.36 #70NAB/KAL + delta_h 118.563 kJ/mol # + # Enthalpy of formation: -834.874 kJ/mol + + ++1.000Pd+2 +1.000SO4-2 = Pd(SO4) + log_k 2.91 #87BRO/WAN + delta_h 4.596 kJ/mol # + # Enthalpy of formation: -714.86 kJ/mol + + ++1.000Pd+2 +2.000SO4-2 = Pd(SO4)2-2 + log_k 4.17 #82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +1.000Cl- = PdCl+ + log_k 5.1 #99LOT/OCH + delta_h -24.542 kJ/mol # + # Enthalpy of formation: -1.739 kJ/mol + + ++1.000Pd+2 +2.000Cl- = PdCl2 + log_k 8.3 #99LOT/OCH + delta_h -47.297 kJ/mol # + # Enthalpy of formation: -191.573 kJ/mol + + ++1.000Pd+2 +3.000Cl- = PdCl3- + log_k 10.9 #99LOT/OCH + delta_h -77.344 kJ/mol # + # Enthalpy of formation: -388.7 kJ/mol + + ++1.000Pd+2 +4.000Cl- = PdCl4-2 + log_k 11.7 #99LOT/OCH + delta_h -112.469 kJ/mol # + # Enthalpy of formation: -590.906 kJ/mol + + ++1.000Pd+2 +1.000Br- = PdBr+ + log_k 5.77 #72ELD + delta_h -30.14 kJ/mol # + # Enthalpy of formation: 38.344 kJ/mol + + ++1.000Pd+2 +1.000NH3 = Pd(NH3)+2 + log_k 9.6 #68RAS/JOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +2.000NH3 = Pd(NH3)2+2 + log_k 18.5 #68RAS/JOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +1.000I- = PdI+ + log_k 10.4 #89BAE/McK + delta_h -58.201 kJ/mol # + # Enthalpy of formation: 74.902 kJ/mol + + ++1.000Pd+2 +2.000I- = PdI2 + log_k 14.5 #97BOU + delta_h -83.42 kJ/mol # + # Enthalpy of formation: -7.096 kJ/mol + + ++1.000Pd+2 +3.000I- = PdI3- + log_k 18.6 #97BOU + delta_h -121.75 kJ/mol # + # Enthalpy of formation: -102.207 kJ/mol + + ++1.000Pd+2 +4.000I- = PdI4-2 + log_k 24.64 # + delta_h -190.052 kJ/mol # + # Enthalpy of formation: -227.288 kJ/mol + + +-1.000H+ +1.000Am+3 +1.000H2O = Am(OH)+2 + log_k -7.2 #03GUI/FAN, 88STA/KIM, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 78.411 kJ/mol # + # Enthalpy of formation: -824.119 kJ/mol + + +-2.000H+ +1.000Am+3 +2.000H2O = Am(OH)2+ + log_k -15.1 #03GUI/FAN, 88STA/KIM, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 143.704 kJ/mol # + # Enthalpy of formation: -1044.656 kJ/mol + + +-3.000H+ +1.000Am+3 +3.000H2O = Am(OH)3 + log_k -26.2 #03GUI/FAN, 88STA/KIM, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 230.125 kJ/mol # + # Enthalpy of formation: -1244.065 kJ/mol + + ++1.000Am+3 +1.000CO3-2 = Am(CO3)+ + log_k 7.9 #recalculated from 03GUI/FAN + delta_h 158.156 kJ/mol # + # Enthalpy of formation: -1133.774 kJ/mol + + ++1.000Am+3 +2.000CO3-2 = Am(CO3)2- + log_k 12.6 #recalculated from 03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +3.000CO3-2 = Am(CO3)3-3 + log_k 14.6 #Recalculated from 03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000F- = AmF+2 + log_k 3.4 #03GUI/FAN + delta_h 27.134 kJ/mol # + # Enthalpy of formation: -924.916 kJ/mol + + ++1.000Am+3 +2.000F- = AmF2+ + log_k 5.8 #95SIL/BID + delta_h 22.32 kJ/mol # + # Enthalpy of formation: -1265.08 kJ/mol + + ++1.000Am+3 +1.000Cl- = AmCl+2 + log_k 0.24 #97KÖN/FAN + delta_h 25.106 kJ/mol # + # Enthalpy of formation: -758.674 kJ/mol + + ++1.000Am+3 +2.000Cl- = AmCl2+ + log_k -0.74 #97KÖN/FAN + delta_h 40.568 kJ/mol # + # Enthalpy of formation: -910.292 kJ/mol + + ++1.000Am+3 +1.000SO4-2 = Am(SO4)+ + log_k 3.3 #03GUI/FAN + delta_h 15.493 kJ/mol # + # Enthalpy of formation: -1510.547 kJ/mol + + ++1.000Am+3 +2.000SO4-2 = Am(SO4)2- + log_k 3.7 #03GUI/FAN + delta_h 20.927 kJ/mol # + # Enthalpy of formation: -2414.453 kJ/mol + + ++1.000Am+3 +1.000NO3- = Am(NO3)+2 + log_k 1.33 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000H2(PO4)- = Am(H2PO4)+2 + log_k 3 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 -1.000e- = Am+4 + log_k -44.21 # + delta_h 210.7 kJ/mol # + # Enthalpy of formation: -406 kJ/mol 95SIL/BID + + +-4.000H+ +1.000Am+3 -3.000e- +2.000H2O = AmO2+2 + log_k -85.35 # + delta_h 537.6 kJ/mol #95SIL/BID + # Enthalpy of formation: -650.76 kJ/mol + + +-4.000H+ +1.000Am+3 -2.000e- +2.000H2O = AmO2+ + log_k -58.37 # + delta_h 384.1 kJ/mol #95SIL/BID + # Enthalpy of formation: -804.26 kJ/mol + + +-1.000H+ +1.000Ra+2 +1.000H2O = Ra(OH)+ + log_k -13.49 # + delta_h 60.417 kJ/mol #85LAN/RIE + # Enthalpy of formation: -753.438 kJ/mol + + +-2.000H+ +1.000Ra+2 +2.000H2O = Ra(OH)2 + log_k -28.07 # + delta_h 112.197 kJ/mol # + # Enthalpy of formation: -987.488 kJ/mol + + ++1.000Ra+2 +1.000CO3-2 = Ra(CO3) + log_k 2.5 #99SCH + delta_h 4.496 kJ/mol # + # Enthalpy of formation: -1198.76 kJ/mol + + ++1.000Ra+2 +1.000SO4-2 = Ra(SO4) + log_k 2.76 # + delta_h 5.481 kJ/mol # + # Enthalpy of formation: -1431.884 kJ/mol + + ++1.000Ra+2 +1.000Cl- = RaCl+ + log_k -0.1 #85LAN/RIE + delta_h 2.479 kJ/mol # + # Enthalpy of formation: -692.626 kJ/mol + + ++1.000Ra+2 +1.000F- = RaF+ + log_k 0.48 #87BRO/WAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +2.000e- +1.000SeO4-2 -1.000H2O = SeO3-2 + log_k 28.04 #05OLI/NOL + delta_h -189.49 kJ/mol # + # Enthalpy of formation: -507.16 kJ/mol 05OLI/NOL + + ++1.000Ho+3 +1.000Cl- = HoCl+2 + log_k 0.74 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h 22.013 kJ/mol # + # Enthalpy of formation: -852.109 kJ/mol + + ++1.000Ho+3 +1.000F- = HoF+2 + log_k 4.33 #07LUO/BYR + delta_h 25.761 kJ/mol # + # Enthalpy of formation: -1016.631 kJ/mol + + ++1.000Ho+3 +1.000CO3-2 = Ho(CO3)+ + log_k 8 #95SPA/BRU + delta_h 168.562 kJ/mol # + # Enthalpy of formation: -1213.71 kJ/mol + + ++1.000Ho+3 +2.000CO3-2 = Ho(CO3)2- + log_k 13.3 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Ho+3 +1.000CO3-2 = Ho(HCO3)+2 + log_k 12.5 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ho+3 +1.000SO4-2 = Ho(SO4)+ + log_k 3.4 #95SPA/BRU + delta_h 15.387 kJ/mol # + # Enthalpy of formation: -1600.995 kJ/mol + + ++1.000Ho+3 +2.000SO4-2 = Ho(SO4)2- + log_k 4.9 #95SPA/BRU + delta_h 23.67 kJ/mol # + # Enthalpy of formation: -2502.052 kJ/mol + + ++1.000Ho+3 +1.000NO3- = Ho(NO3)+2 + log_k 0.5 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Ho+3 +1.000H2(PO4)- = Ho(PO4) + log_k -6.96 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Ho+3 +2.000H2(PO4)- = Ho(PO4)2-3 + log_k -17.82 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Ho+3 +1.000H2(PO4)- = Ho(HPO4)+ + log_k -1.41 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Ho+3 +2.000H2(PO4)- = Ho(HPO4)2- + log_k -4.52 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ho+3 +1.000H2(PO4)- = Ho(H2PO4)+2 + log_k 2.3 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-6.000H+ -6.000e- +1.000I- +3.000H2O = IO3- + log_k -111.56 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -219.7 kJ/mol 92GRE/FUG + + ++2.000H+ +1.000Nb(OH)6- -2.000H2O = Nb(OH)4+ + log_k 6.64 #97PEI/NGU + delta_h -35.35 kJ/mol #97PEI/NGU + # Enthalpy of formation: -1389.355 kJ/mol + + ++1.000H+ +1.000Nb(OH)6- -1.000H2O = Nb(OH)5 + log_k 5.08 #97PEI/NGU + delta_h -13.39 kJ/mol #97PEI/NGU + # Enthalpy of formation: -1653.225 kJ/mol + + +-1.000H+ +1.000Nb(OH)6- +1.000H2O = Nb(OH)7-2 + log_k -8.88 #97PEI/NGU + delta_h 10.17 kJ/mol #97PEI/NGU + # Enthalpy of formation: -2201.325 kJ/mol + + ++2.000H+ +2.000e- +1.000SO4-2 -1.000H2O = SO3-2 + log_k -3.62 # + delta_h -7.55 kJ/mol # + # Enthalpy of formation: -631.06 kJ/mol 85GOL/PAR + + +-2.000H+ +1.000H2(PO4)- = PO4-3 + log_k -19.56 #89COX/WAG + #delta_h kJ/mol # + # Enthalpy of formation: -1284.4 kJ/mol 89COX/WAG + + ++1.000Th+4 +8.000H2O -8.000H+ +4.000Ca+2 = Ca4Th(OH)8+4 + log_k -63.1 #08ALT/NEC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000NO3- = Th(NO3)2+2 + log_k 2.3 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000H2(PO4)- +1.000H+ = Th(H3PO4)(H2PO4)+3 + log_k 9.7 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000H2(PO4)- = Th(H2PO4)+3 + log_k 5.59 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000H2(PO4)- = Th(H2PO4)2+2 + log_k 10.48 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000H2(PO4)- +1.000H+ = Th(H3PO4)+4 + log_k 4.03 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Th+4 +3.000H2O -3.000H+ = Th2(OH)3+5 + log_k -6.8 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++6.000Th+4 +14.000H2O -14.000H+ = Th6(OH)14+10 + log_k -36.8 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + + + +PHASES + +Ca(HPO4)(s) +Ca(HPO4) = +1.000Ca+2 -1.000H+ +1.000H2(PO4)- + log_k 0.3 #84NAN + delta_h -24.098 kJ/mol # + # Enthalpy of formation: -1821.502 kJ/mol + + +Ca(NO3)2(s) +Ca(NO3)2 = +1.000Ca+2 +2.000NO3- + log_k 5.89 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca2Fe2O5(s) +Ca2Fe2O5 = +2.000Ca+2 +2.000Fe+3 -10.000H+ +5.000H2O + log_k 56.76 # + delta_h -473.87 kJ/mol # + # Enthalpy of formation: -2138.3 kJ/mol + + +CaF2:6H2O(s) +CaF2:6H2O = +1.000Ca+2 +2.000F- +6.000H2O + log_k -5.48 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CaFe2O4(s) +CaFe2O4 = +1.000Ca+2 +2.000Fe+3 -8.000H+ +4.000H2O + log_k 21.24 #79ROB + delta_h -263.98 kJ/mol # + # Enthalpy of formation: -1520.34 kJ/mol + + +CaI2(s) +CaI2 = +1.000Ca+2 +2.000I- + log_k 22.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cd3(PO4)2(s) +Cd3(PO4)2 = +3.000Cd+2 -4.000H+ +2.000H2(PO4)- + log_k 8.97 # + delta_h -206.96 kJ/mol # + # Enthalpy of formation: -2626 kJ/mol 01BEN/JEM + + +CdO(s) +CdO = +1.000Cd+2 -2.000H+ +1.000H2O + log_k 15.1 # + delta_h -103.4 kJ/mol # + # Enthalpy of formation: -258.35 kJ/mol 89COX/WAG + + +Gypsum +CaSO4:2H2O = +1.000Ca+2 +1.000SO4-2 +2.000H2O + log_k -4.61 # + delta_h -1.05 kJ/mol # + # Enthalpy of formation: -2022.95 kJ/mol 87GAR/PAR + + +Cd(SO4)(cr) +Cd(SO4) = +1.000Cd+2 +1.000SO4-2 + log_k -0.16 # + delta_h -51.98 kJ/mol # + # Enthalpy of formation: -933.28 kJ/mol 82WAG/EVA + + +Fluorite +CaF2 = +1.000Ca+2 +2.000F- + log_k -10.6 # + delta_h 19.623 kJ/mol # + # Enthalpy of formation: -1233.323 kJ/mol + + +Chloroapatite +Ca5Cl(PO4)3 = +5.000Ca+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- + log_k 5.21 #68VAL/KOG + delta_h -132.541 kJ/mol # + # Enthalpy of formation: -6657.339 kJ/mol + + +Hydrophilite +CaCl2 = +1.000Ca+2 +2.000Cl- + log_k 11.77 # + delta_h -81.36 kJ/mol # + # Enthalpy of formation: -795.8 kJ/mol 98CHA + + +CaMg3(CO3)4(s) +CaMg3(CO3)4 = +1.000Ca+2 +3.000Mg+2 +4.000CO3-2 + log_k -30.81 # + delta_h -112.34 kJ/mol # + # Enthalpy of formation: -4532.58 kJ/mol 73HEM/ROB + + +Anapaite +Ca2Fe(PO4)2:4H2O = +2.000Ca+2 +1.000Fe+2 -4.000H+ +2.000H2(PO4)- +4.000H2O + log_k 5.02 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O = +6.000Ca+2 +2.000Al+3 -12.000H+ +3.000SO4-2 +38.000H2O + log_k 56.97 #07BLA/BOU + delta_h -379.83 kJ/mol # + # Enthalpy of formation: -17544.53 kJ/mol 07BLA/BOU + + +Hemicarboaluminate +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = +8.000Ca+2 +4.000Al+3 -26.000H+ +1.000CO3-2 +35.000H2O + log_k 173.2 #07MAT/LOT + delta_h -1189.08 kJ/mol # + # Enthalpy of formation: -15987.8 kJ/mol + + +Jennite +Ca9Si6O16(OH)10:6(H2O) = +9.000Ca+2 -18.000H+ +6.000H4(SiO4) +8.000H2O + log_k 147.33 #07BLA/BOU + delta_h -751.765 kJ/mol # + # Enthalpy of formation: -15189.04 kJ/mol 07BLA/BOU + + +Afwillite +Ca3Si2O4(OH)6 = +3.000Ca+2 -6.000H+ +2.000H4(SiO4) +2.000H2O + log_k 49.42 #07BLA/BOU + delta_h -269.228 kJ/mol # + # Enthalpy of formation: -4853.82 kJ/mol 07BLA/BOU + + +C4AH13 +Ca4Al2(OH)14:6H2O = +4.000Ca+2 +2.000Al+3 -14.000H+ +20.000H2O + log_k 103.65 #07BLA/BOU + delta_h -647.4 kJ/mol # + # Enthalpy of formation: -8318 kJ/mol 76HOU/STE + + +C3ASH4 +Ca3Al2(SiO4)(OH)8 = +3.000Ca+2 +2.000Al+3 -12.000H+ +1.000H4(SiO4) +8.000H2O + log_k 71.16 #07BLA/BOU + delta_h -545.767 kJ/mol # + # Enthalpy of formation: -5907.867 kJ/mol + + +Stratlingite +Ca2Al2SiO3(OH)8:4H2O = +2.000Ca+2 +2.000Al+3 -10.000H+ +1.000H4(SiO4) +11.000H2O + log_k 49.66 #07BLA/BOU + delta_h -397.95 kJ/mol # + # Enthalpy of formation: -6370.175 kJ/mol + + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O = +2.000Ca+2 -4.000H+ +1.000H4(SiO4) +1.170H2O + log_k 36.85 #07BLA/BOU + delta_h -219.135 kJ/mol # + # Enthalpy of formation: -2662.48 kJ/mol 56NEW + + +Foshagite +Ca4Si3O9(OH)2:0.5H2O = +4.000Ca+2 -8.000H+ +3.000H4(SiO4) -0.500H2O + log_k 65.96 #07BLA/BOU + delta_h -380.238 kJ/mol # + # Enthalpy of formation: -6032.43 kJ/mol 56NEW + + +Xonotlite +Ca6Si6O17(OH)2 = +6.000Ca+2 -12.000H+ +6.000H4(SiO4) -5.000H2O + log_k 91.34 #07BLA/BOU + delta_h -573.865 kJ/mol # + # Enthalpy of formation: -10022.15 kJ/mol 56NEW + + +Gyrolite +Ca2Si3O7.5(OH):2H2O = +2.000Ca+2 -4.000H+ +3.000H4(SiO4) -1.500H2O + log_k 22.34 #07BLA/BOU + delta_h -122.848 kJ/mol # + # Enthalpy of formation: -4917.99 kJ/mol 07BLA/BOU + + +Okenite +CaSi2O5:2H2O = +1.000Ca+2 -2.000H+ +2.000H4(SiO4) -1.000H2O + log_k 9.18 # + delta_h -44.388 kJ/mol # + # Enthalpy of formation: -3135.17 kJ/mol 07BLA/BOU + + +Ca(Ox):H2O(s) +Ca(Ox):H2O = +1.000Ca+2 +1.000Ox-2 +1.000H2O + log_k -8.73 #05HUM/AND + delta_h 21.5 kJ/mol # + # Enthalpy of formation: -1680.99 kJ/mol + + +Ca(Ox):2H2O(s) +Ca(Ox):2H2O = +1.000Ca+2 +1.000Ox-2 +2.000H2O + log_k -8.3 #05HUM/AND + delta_h 25.2 kJ/mol # + # Enthalpy of formation: -1970.52 kJ/mol + + +Ca(Ox):3H2O(s) +Ca(Ox):3H2O = +1.000Ca+2 +1.000Ox-2 +3.000H2O + log_k -8.19 #05HUM/AND + delta_h 29.7 kJ/mol # + # Enthalpy of formation: -2260.85 kJ/mol + + +Ca3(Cit)2:4H2O(s) +Ca3(Cit)2:4H2O = +3.000Ca+2 +2.000Cit-3 +4.000H2O + log_k -17.9 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca(HIsa)2(cr) +Ca(HIsa)2 = +1.000Ca+2 +2.000HIsa- + log_k -6.4 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca(HGlu)2(s) +Ca(HGlu)2 = +1.000Ca+2 +2.000HGlu- + log_k -4.19 #99VAN/GLA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Bassanite +CaSO4:0.5H2O = +1.000Ca+2 +1.000SO4-2 +0.500H2O + log_k -3.92 #06BLA/PIA + delta_h -17.358 kJ/mol # + # Enthalpy of formation: -1577.897 kJ/mol + + +Ca(s) +Ca = +1.000Ca+2 +2.000e- + log_k 96.85 # + delta_h -543 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +CaCO3:H2O(s) +CaCO3:H2O = +1.000Ca+2 +1.000CO3-2 +1.000H2O + log_k -7.6 #73HUL/TUR + delta_h -5.77 kJ/mol # + # Enthalpy of formation: -1498.29 kJ/mol 73HUL/TUR + + +Anorthite +CaAl2Si2O8 = +1.000Ca+2 +2.000Al+3 -8.000H+ +2.000H4(SiO4) + log_k 25.31 # + delta_h -314.358 kJ/mol # + # Enthalpy of formation: -4227.83 kJ/mol 00ARN/STE + + +Antarcticite +CaCl2:6H2O = +1.000Ca+2 +2.000Cl- +6.000H2O + log_k 3.94 # + delta_h 13.99 kJ/mol # + # Enthalpy of formation: -2606.13 kJ/mol 87GAR/PAR + + +CaCl2:4H2O(cr) +CaCl2:4H2O = +1.000Ca+2 +2.000Cl- +4.000H2O + log_k 5.35 # + delta_h -11.31 kJ/mol # + # Enthalpy of formation: -2009.17 kJ/mol 87GAR/PAR + + +Ca4Cl2(OH)6:13H2O(s) +Ca4Cl2(OH)6:13H2O = +4.000Ca+2 -6.000H+ +2.000Cl- +19.000H2O + log_k 68.73 #84HAR/MOL + delta_h -271.93 kJ/mol # + # Enthalpy of formation: -7665 kJ/mol 82WAG/EVA + + +Ca2Cl2(OH)2:H2O(s) +Ca2Cl2(OH)2:H2O = +2.000Ca+2 -2.000H+ +2.000Cl- +3.000H2O + log_k 26.53 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CaCl2:2H2O(cr) +CaCl2:2H2O = +1.000Ca+2 +2.000Cl- +2.000H2O + log_k 7.95 # + delta_h -44.79 kJ/mol # + # Enthalpy of formation: -1404.03 kJ/mol 87GAR/PAR + + +CaCl2:H2O(s) +CaCl2:H2O = +1.000Ca+2 +2.000Cl- +1.000H2O + log_k 7.85 # + delta_h -52.16 kJ/mol # + # Enthalpy of formation: -1110.83 kJ/mol 87GAR/PAR + + +Gaylussite +CaNa2(CO3)2:5H2O = +1.000Ca+2 +2.000Na+ +2.000CO3-2 +5.000H2O + log_k -9.43 #99KON/KON + delta_h 31.099 kJ/mol # + # Enthalpy of formation: -3834.389 kJ/mol + + +Ca4H(PO4)3:2.5H2O(s) +Ca4H(PO4)3:2.5H2O = +4.000Ca+2 -5.000H+ +3.000H2(PO4)- +2.500H2O + log_k 11.81 #84NAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CaCrO4(s) +CaCrO4 = +1.000Ca+2 +1.000CrO4-2 + log_k -3.15 #03DEA + delta_h -22.814 kJ/mol # + # Enthalpy of formation: -1399.186 kJ/mol + + +Ca6(Al(OH)6)2(CrO4)3:26H2O(s) +Ca6(Al(OH)6)2(CrO4)3:26H2O = +6.000Ca+2 +2.000Al+3 -12.000H+ +3.000CrO4-2 +38.000H2O + log_k 60.28 #00PER/PAL + delta_h -509.59 kJ/mol #00PER/PAL + # Enthalpy of formation: -17323.75 kJ/mol + + +Ca4Al2O6(CrO4):15H2O(s) +Ca4Al2O6(CrO4):15H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000CrO4-2 +21.000H2O + log_k 71.36 #01PER/PAL + delta_h -545.98 kJ/mol #01PER/PAL + # Enthalpy of formation: -9584.25 kJ/mol + + +Monosulfoaluminate +Ca4Al2(SO4)(OH)12:6H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000SO4-2 +18.000H2O + log_k 72.73 #07BLA/BOU + delta_h -522.63 kJ/mol # + # Enthalpy of formation: -8780.45 kJ/mol 82WAG/EVA + + +Monocarboaluminate +(CaO)3Al2O3:CaCO3:10.68H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000CO3-2 +16.680H2O + log_k 70.3 #94DAM/GLA + delta_h -515.924 kJ/mol # + # Enthalpy of formation: -8175.75 kJ/mol 07BLA/BOU + + +Friedel-salt +Ca4Al2(OH)12Cl2:4H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +2.000Cl- +16.000H2O + log_k 74.93 #07BLA/BOU + delta_h -486.2 kJ/mol # + # Enthalpy of formation: -7670.04 kJ/mol 76HOU/STE + + +Hydrogarnet +Ca3Al2(OH)12 = +3.000Ca+2 +2.000Al+3 -12.000H+ +12.000H2O + log_k 80.32 #07BLA/BOU + delta_h -584.26 kJ/mol # + # Enthalpy of formation: -5551.5 kJ/mol 99SCH/NAV + + +Chabazite +CaAl2Si4O12:6H2O = +1.000Ca+2 +2.000Al+3 -8.000H+ +4.000H4(SiO4) +2.000H2O + log_k 13.67 # + delta_h -214.638 kJ/mol # + # Enthalpy of formation: -7821.599 kJ/mol 07VIE + + +Gismondine +Ca2Al4Si4O16:9H2O = +2.000Ca+2 +4.000Al+3 -16.000H+ +4.000H4(SiO4) +9.000H2O + log_k 37.44 # + delta_h -477.477 kJ/mol # + # Enthalpy of formation: -11179.37 kJ/mol 07VIE + + +C4FH13 +Ca4Fe2(OH)14:6H2O = +4.000Ca+2 +2.000Fe+3 -14.000H+ +20.000H2O + log_k 93.71 # + delta_h -568.99 kJ/mol # + # Enthalpy of formation: -7417.61 kJ/mol 07BLA/BOU + + +C3FH6 +Ca3Fe2(OH)12 = +3.000Ca+2 +2.000Fe+3 -12.000H+ +12.000H2O + log_k 70.38 # + delta_h -505.85 kJ/mol # + # Enthalpy of formation: -4651.11 kJ/mol 07BLA/BOU + + +Ettringite-Fe +Ca6Fe2(SO4)3(OH)12:26H2O = +6.000Ca+2 +2.000Fe+3 -12.000H+ +3.000SO4-2 +38.000H2O + log_k 54.53 #07BLA/BOU + delta_h -344.219 kJ/mol # + # Enthalpy of formation: -16601.341 kJ/mol + + +Monosulfate-Fe +Ca4Fe2(SO4)(OH)12:6H2O = +4.000Ca+2 +2.000Fe+3 -12.000H+ +1.000SO4-2 +18.000H2O + log_k 65.6 #07BLA/BOU + delta_h -460.253 kJ/mol # + # Enthalpy of formation: -7864.027 kJ/mol + + +Tobermorite-14A +Ca5Si6O16.5(OH):10H2O = +5.000Ca+2 -10.000H+ +6.000H4(SiO4) +3.500H2O + log_k 62.94 #07BLA/BOU + delta_h -307.42 kJ/mol # + # Enthalpy of formation: -12175.15 kJ/mol 07BLA/BOU + + +Tobermorite-11A +Ca5Si6O16.5(OH):5H2O = +5.000Ca+2 -10.000H+ +6.000H4(SiO4) -1.500H2O + log_k 65.58 #07BLA/BOU + delta_h -372.5 kJ/mol # + # Enthalpy of formation: -10680.92 kJ/mol 00ZUE/FEH + + +Epsonite +Mg(SO4):7H2O = +1.000Mg+2 +1.000SO4-2 +7.000H2O + log_k -1.88 #84HAR/MOL + delta_h 10.99 kJ/mol # + # Enthalpy of formation: -3388.14 kJ/mol + + +Mg(NO3)2(s) +Mg(NO3)2 = +1.000Mg+2 +2.000NO3- + log_k 15.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mg(NO3)2:6H2O(s) +Mg(NO3)2:6H2O = +1.000Mg+2 +2.000NO3- +6.000H2O + log_k 2.58 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgBr2(s) +MgBr2 = +1.000Mg+2 +2.000Br- + log_k 27.8 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgBr2:6H2O(s) +MgBr2:6H2O = +1.000Mg+2 +2.000Br- +6.000H2O + log_k 5.22 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgCl2(s) +MgCl2 = +1.000Mg+2 +2.000Cl- + log_k 22.03 # + delta_h -159.54 kJ/mol # + # Enthalpy of formation: -641.62 kJ/mol 98CHA + + +MgCl2:2H2O(s) +MgCl2:2H2O = +1.000Mg+2 +2.000Cl- +2.000H2O + log_k 12.9 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgCl2:4H2O(s) +MgCl2:4H2O = +1.000Mg+2 +2.000Cl- +4.000H2O + log_k 7.44 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Bischofite +MgCl2:6H2O = +1.000Mg+2 +2.000Cl- +6.000H2O + log_k 4.46 #84HAR/MOL + delta_h -8.71 kJ/mol # + # Enthalpy of formation: -2507.43 kJ/mol + + +MgCl2:H2O(s) +MgCl2:H2O = +1.000Mg+2 +2.000Cl- +1.000H2O + log_k 16.22 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgI2(s) +MgI2 = +1.000Mg+2 +2.000I- + log_k 35 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mg(SO4)(s) +Mg(SO4) = +1.000Mg+2 +1.000SO4-2 + log_k 9.1 # + delta_h -114.55 kJ/mol # + # Enthalpy of formation: -1261.79 kJ/mol 98CHA + + +Hexahydrite +Mg(SO4):6H2O = +1.000Mg+2 +1.000SO4-2 +6.000H2O + log_k -1.64 #84HAR/MOL + delta_h -4.625 kJ/mol # + # Enthalpy of formation: -3086.695 kJ/mol + + +Mg(SO4):H2O(s) +Mg(SO4):H2O = +1.000Mg+2 +1.000SO4-2 +1.000H2O + log_k -0.12 #84HAR/MOL + delta_h -51.464 kJ/mol # + # Enthalpy of formation: -1610.706 kJ/mol + + +Hydrotalcite +Mg4Al2(OH)14:3H2O = +4.000Mg+2 +2.000Al+3 -14.000H+ +17.000H2O + log_k 73.74 #91ATK/GLA + delta_h -536.41 kJ/mol # + # Enthalpy of formation: -7267.5 kJ/mol 06ALL/NAV + + +Magnesite(nat) +MgCO3 = +1.000Mg+2 +1.000CO3-2 + log_k -8.91 # + delta_h -24.29 kJ/mol # + # Enthalpy of formation: -1117.94 kJ/mol 99KON/KON + + +Mg(cr) +Mg = +1.000Mg+2 +2.000e- + log_k 79.78 # + delta_h -467 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Leonhardtite +MgSO4:4H2O = +1.000Mg+2 +1.000SO4-2 +4.000H2O + log_k -0.89 #80HAR/WEA + delta_h -24.03 kJ/mol # + # Enthalpy of formation: -2495.63 kJ/mol 74NAU/RYZ + + +Mg-oxychlorur +Mg2Cl(OH)3:4H2O = +2.000Mg+2 -3.000H+ +1.000Cl- +7.000H2O + log_k 26.03 #84HAR/MOL + delta_h -154.69 kJ/mol # + # Enthalpy of formation: -2947.2 kJ/mol 82WAG/EVA + + +Pentahydrite +MgSO4:5H2O = +1.000Mg+2 +1.000SO4-2 +5.000H2O + log_k -1.28 #80HAR/WEA + delta_h -14.187 kJ/mol # + # Enthalpy of formation: -2791.303 kJ/mol + + +Tachyhydrite +Mg2CaCl6:12H2O = +1.000Ca+2 +2.000Mg+2 +6.000Cl- +12.000H2O + log_k 17.38 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgCrO4(s) +MgCrO4 = +1.000Mg+2 +1.000CrO4-2 + log_k -86.99 # + delta_h 437.6 kJ/mol # + # Enthalpy of formation: -1783.6 kJ/mol 95ROB/HEM + + +Chrysotile +Mg3Si2O5(OH)4 = +3.000Mg+2 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k 33.17 # + delta_h -249.218 kJ/mol # + # Enthalpy of formation: -4360 kJ/mol 95ROB/HEM + + +Hydrotalcite-CO3 +Mg4Al2(OH)12CO3:2H2O = +4.000Mg+2 +2.000Al+3 -12.000H+ +1.000CO3-2 +14.000H2O + log_k 50.86 #03JOH/GLA + delta_h -498.47 kJ/mol # + # Enthalpy of formation: -7123.18 kJ/mol 06ALL/NAV + + +Clinochlore +Mg5Al2Si3O10(OH)8 = +5.000Mg+2 +2.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O + log_k 60.7 # + delta_h -593.918 kJ/mol # + # Enthalpy of formation: -8916.445 kJ/mol 07VIE + + +Amesite +Mg4Al4Si2O10(OH)8 = +4.000Mg+2 +4.000Al+3 -20.000H+ +2.000H4(SiO4) +10.000H2O + log_k 63.59 # + delta_h -738.751 kJ/mol # + # Enthalpy of formation: -9063.537 kJ/mol 07VIE + + +Sudoite +Mg2Al4Si3O10(OH)8 = +2.000Mg+2 +4.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O + log_k 37.24 # + delta_h -530.404 kJ/mol # + # Enthalpy of formation: -8655.759 kJ/mol 07VIE + + +Truscottite +Ca7Si12O29(OH)4:H2O = +7.000Ca+2 -14.000H+ +12.000H4(SiO4) -14.000H2O + log_k 77.08 # + delta_h -479.091 kJ/mol # + # Enthalpy of formation: -16854.62 kJ/mol 07BLA/BOU + + +C2SH(alfa) +Ca2(HSiO4)(OH) = +2.000Ca+2 -4.000H+ +1.000H4(SiO4) +1.000H2O + log_k 35.54 # + delta_h -198.104 kJ/mol # + # Enthalpy of formation: -2634.92 kJ/mol 07BLA/BOU + + +Jaffeite +Ca6(Si2O7)(OH)6 = +6.000Ca+2 -12.000H+ +2.000H4(SiO4) +5.000H2O + log_k 114.06 # + delta_h -636.768 kJ/mol # + # Enthalpy of formation: -6972.77 kJ/mol 07BLA/BOU + + +Mg-Montmorillonite-Ca +Ca0.17Mg0.33Al1.68Si3.99O10(OH)2 = +0.170Ca+2 +0.330Mg+2 +1.680Al+3 -6.040H+ +3.990H4(SiO4) -3.960H2O + log_k 5.07 # + delta_h -160.38 kJ/mol # + # Enthalpy of formation: -5688.83 kJ/mol 07VIE + + +Mg-Montmorillonite-Mg +Mg0.17Mg0.33Al1.68Si3.99O10(OH)2 = +0.500Mg+2 +1.680Al+3 -6.040H+ +3.990H4(SiO4) -3.960H2O + log_k 4.48 # + delta_h -160.97 kJ/mol # + # Enthalpy of formation: -5675.32 kJ/mol 07VIE + + +Beidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2 = +0.170Ca+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 4.42 # + delta_h -200.226 kJ/mol # + # Enthalpy of formation: -5745.32 kJ/mol 07VIE + + +Beidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2 = +0.170Mg+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k -0.17 # + delta_h -200.166 kJ/mol # + # Enthalpy of formation: -5732.46 kJ/mol 07VIE + + +Fe-Montmorillonite-Ca +Ca0.17Mg0.33Fe0.67Al1.01Si3.99O10(OH)2 = +0.170Ca+2 +0.330Mg+2 +0.670Fe+3 +1.010Al+3 -6.040H+ +3.990H4(SiO4) -3.960H2O + log_k 3.69 # + delta_h -149.802 kJ/mol # + # Enthalpy of formation: -5371.51 kJ/mol 07VIE + + +Fe-Montmorillonite-Mg +Mg0.17Mg0.33Fe0.67Al1.01Si3.99O10(OH)2 = +0.500Mg+2 +0.670Fe+3 +1.010Al+3 -6.040H+ +3.990H4(SiO4) -3.960H2O + log_k 3.01 # + delta_h -149.892 kJ/mol # + # Enthalpy of formation: -5358.5 kJ/mol 07VIE + + +Beidellite-FeCa +Ca0.17Fe0.66Al1.68Si3.66O10(OH)2 = +0.170Ca+2 +0.660Fe+3 +1.680Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 3.09 # + delta_h -190.202 kJ/mol # + # Enthalpy of formation: -5432.34 kJ/mol 07VIE + + +Beidellite-FeMg +Mg0.17Fe0.66Al1.68Si3.66O10(OH)2 = +0.170Mg+2 +0.660Fe+3 +1.680Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 2.39 # + delta_h -190.142 kJ/mol # + # Enthalpy of formation: -5419.48 kJ/mol 07VIE + + +Fe-Saponite-Ca +Ca0.17Fe3Al0.34Si3.66O10(OH)2 = +0.170Ca+2 +3.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 22.43 # + delta_h -222.166 kJ/mol # + # Enthalpy of formation: -4916.58 kJ/mol 07VIE + + +Fe-Saponite-Mg +Mg0.17Fe3Al0.34Si3.66O10(OH)2 = +0.170Mg+2 +3.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 21.73 # + delta_h -222.096 kJ/mol # + # Enthalpy of formation: -4903.73 kJ/mol 07VIE + + +Saponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = +0.170Ca+2 +3.000Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 30.23 # + delta_h -273.696 kJ/mol # + # Enthalpy of formation: -5996.05 kJ/mol 07VIE + + +Saponite-Mg +Mg3.17Al0.34Si3.66O10(OH)2 = +3.170Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 29.53 # + delta_h -273.636 kJ/mol # + # Enthalpy of formation: -5983.19 kJ/mol 07VIE + + +Vermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = +0.430Ca+2 +3.000Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O + log_k 40.68 # + delta_h -378.219 kJ/mol # + # Enthalpy of formation: -6147.38 kJ/mol 07VIE + + +Vermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = +3.430Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O + log_k 38.8 # + delta_h -377.469 kJ/mol # + # Enthalpy of formation: -6115.45 kJ/mol 07VIE + + +Beidellite-Ca(hydrated) +Ca0.17Al2.34Si3.66O10(OH)2:5H2O = +0.170Ca+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 6.95 # + delta_h -198.947 kJ/mol # + # Enthalpy of formation: -7175.749 kJ/mol + + +Beidellite-Mg(hydrated) +Mg0.17Al2.34Si3.66O10(OH)2:5H2O = +0.170Mg+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 6.38 # + delta_h -199.611 kJ/mol # + # Enthalpy of formation: -7162.165 kJ/mol + + +Mg-Montmorillonite-Ca(hydrated) +Ca0.17Mg0.33Al1.68Si3.99O10(OH)2:5H2O = +0.170Ca+2 +0.330Mg+2 +1.680Al+3 -6.040H+ +3.990H4(SiO4) +1.040H2O + log_k 6.59 # + delta_h -153.339 kJ/mol # + # Enthalpy of formation: -7125.022 kJ/mol + + +Mg-Montmorillonite-Mg(hydrated) +Mg0.17Mg0.33Al1.68Si3.99O10(OH)2:5H2O = +0.500Mg+2 +1.680Al+3 -6.040H+ +3.990H4(SiO4) +1.040H2O + log_k 6.04 # + delta_h -154.162 kJ/mol # + # Enthalpy of formation: -7111.278 kJ/mol + + +Fe-Montmorillonite-Ca(hydrated) +Ca0.17Mg0.33Fe0.67Al1.01Si3.99O10(OH)2:5H2O = +0.170Ca+2 +0.330Mg+2 +0.670Fe+3 +1.010Al+3 -6.040H+ +3.990H4(SiO4) +1.040H2O + log_k 0.73 # + delta_h -117.207 kJ/mol # + # Enthalpy of formation: -6833.255 kJ/mol + + +Fe-Montmorillonite-Mg(hydrated) +Mg0.17Mg0.33Fe0.67Al1.01Si3.99O10(OH)2:5H2O = +0.500Mg+2 +0.670Fe+3 +1.010Al+3 -6.040H+ +3.990H4(SiO4) +1.040H2O + log_k 0.18 # + delta_h -118.031 kJ/mol # + # Enthalpy of formation: -6819.512 kJ/mol + + +Beidellite-FeCa(hydrated) +Ca0.17Fe0.66Al1.68Si3.66O10(OH)2:5H2O = +0.170Ca+2 +0.660Fe+3 +1.680Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 1.17 # + delta_h -163.546 kJ/mol # + # Enthalpy of formation: -6888.146 kJ/mol + + +Beidellite-FeMg(hydrated) +Mg0.17Fe0.66Al1.68Si3.66O10(OH)2:5H2O = +0.170Mg+2 +0.660Fe+3 +1.680Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 0.59 # + delta_h -164.2 kJ/mol # + # Enthalpy of formation: -6874.572 kJ/mol + + +Fe-Saponite-Ca(hydrated) +Ca0.17Fe3Al0.34Si3.66O10(OH)2:5H2O = +0.170Ca+2 +3.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 18.4 # + delta_h -183.462 kJ/mol # + # Enthalpy of formation: -6384.434 kJ/mol + + +Fe-Saponite-Mg(hydrated) +Mg0.17Fe3Al0.34Si3.66O10(OH)2:5H2O = +0.170Mg+2 +3.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 17.93 # + delta_h -184.715 kJ/mol # + # Enthalpy of formation: -6370.26 kJ/mol + + +Saponite-Ca(hydrated) +Ca0.17Mg3Al0.34Si3.66O10(OH)2:5H2O = +0.170Ca+2 +3.000Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 34.38 # + delta_h -281.705 kJ/mol # + # Enthalpy of formation: -7417.19 kJ/mol + + +Saponite-Mg(hydrated) +Mg3.17Al0.34Si3.66O10(OH)2:5H2O = +3.170Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 33.81 # + delta_h -282.359 kJ/mol # + # Enthalpy of formation: -7403.617 kJ/mol + + +Vermiculite-Ca(hydrated) +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:5H2O = +0.430Ca+2 +3.000Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) +4.440H2O + log_k 43.18 # + delta_h -376.798 kJ/mol # + # Enthalpy of formation: -7577.951 kJ/mol + + +Vermiculite-Mg(hydrated) +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:5H2O = +3.430Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) +4.440H2O + log_k 41.61 # + delta_h -377.827 kJ/mol # + # Enthalpy of formation: -7544.242 kJ/mol + + +CSH1.6 +Ca1.6SiO3.6:2.58H2O = +1.600Ca+2 -3.200H+ +1.000H4(SiO4) +2.180H2O + log_k 28 #07BLA/BOU + delta_h -133.314 kJ/mol # + # Enthalpy of formation: -2819.79 kJ/mol 07BLA/BOU + + +CSH1.2 +Ca1.2SiO3.2:2.06H2O = +1.200Ca+2 -2.400H+ +1.000H4(SiO4) +1.260H2O + log_k 19.3 #07BLA/BOU + delta_h -88.6 kJ/mol # + # Enthalpy of formation: -2384.34 kJ/mol 07BLA/BOU + + +CSH0.8 +Ca0.8SiO2.8:1.54H2O = +0.800Ca+2 -1.600H+ +1.000H4(SiO4) +0.340H2O + log_k 11.05 #07BLA/BOU + delta_h -47.646 kJ/mol # + # Enthalpy of formation: -1945.13 kJ/mol 07BLA/BOU + + +MX80(hyd1) +(Ca0.01Na0.434K0.026)(Si3.612Al0.388)(Al1.608Fe0.184Fe0.038Mg0.228)O10(OH)2:5.441H2O = +0.010Ca+2 +0.228Mg+2 +0.026K+ +0.434Na+ +0.184Fe+3 +0.038Fe+2 +1.996Al+3 -7.552H+ +3.612H4(SiO4) +2.993H2O + log_k 7.09 # + delta_h -194.364 kJ/mol # + # Enthalpy of formation: -7248.81 kJ/mol 07GAI/BLA + + +MX80(hyd2) +(Ca0.01Na0.434K0.026)(Si3.612Al0.388)(Al1.608Fe0.184Fe0.038Mg0.228)O10(OH)2:4.183H2O = +0.010Ca+2 +0.228Mg+2 +0.026K+ +0.434Na+ +0.184Fe+3 +0.038Fe+2 +1.996Al+3 -7.552H+ +3.612H4(SiO4) +1.735H2O + log_k 6.8 # + delta_h -199.17 kJ/mol # + # Enthalpy of formation: -6884.43 kJ/mol 07GAI/BLA + + +Chlorite-Cca-2 +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = +0.011Ca+2 +2.964Mg+2 +0.215Fe+3 +1.712Fe+2 +2.483Al+3 -17.468H+ +2.633H4(SiO4) +7.468H2O + log_k 61.23 # + delta_h -632.836 kJ/mol # + # Enthalpy of formation: -8240.69 kJ/mol 06GAI + + +SrCrO4(s) +SrCrO4 = +1.000Sr+2 +1.000CrO4-2 + log_k -4.65 #97MAR/SMI + delta_h -10.125 kJ/mol #97MAR/SMI + # Enthalpy of formation: -1419.775 kJ/mol + + +Sr(cr) +Sr = +1.000Sr+2 +2.000e- + log_k 98.79 # + delta_h -550.9 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Sr(OH)2:8H2O(s) +Sr(OH)2:8H2O = +1.000Sr+2 -2.000H+ +10.000H2O + log_k 24.32 #98FEL/DIX + delta_h -57 kJ/mol # + # Enthalpy of formation: -3352.2 kJ/mol 82WAG/EVA + + +SrSiO3(s) +SrSiO3 = +1.000Sr+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 13.16 # + delta_h -80.278 kJ/mol # + # Enthalpy of formation: -1645.986 kJ/mol 74NAU/RYZ + + +Sr2SiO4(s) +Sr2SiO4 = +2.000Sr+2 -4.000H+ +1.000H4(SiO4) + log_k 43.25 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sr5(PO4)3(OH)(s) +Sr5(PO4)3(OH) = +5.000Sr+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k 7.17 #05KIM/PAR + delta_h -261.63 kJ/mol # + # Enthalpy of formation: -6686.5 kJ/mol 95JEM/CHE + + +K2O(s) +K2O = +2.000K+ -2.000H+ +1.000H2O + log_k 84.11 # + delta_h -426.94 kJ/mol # + # Enthalpy of formation: -363.17 kJ/mol 98CHA + + +KBr(s) +KBr = +1.000K+ +1.000Br- + log_k 1.13 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +KI(s) +KI = +1.000K+ +1.000I- + log_k 1.74 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +K(NO3)(s) +K(NO3) = +1.000K+ +1.000NO3- + log_k -0.1 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +K(OH)(s) +K(OH) = +1.000K+ -1.000H+ +1.000H2O + log_k 24.6 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sylvite +KCl = +1.000K+ +1.000Cl- + log_k 0.87 # + delta_h 17.46 kJ/mol # + # Enthalpy of formation: -436.68 kJ/mol 98CHA + + +K(cr) +K = +1.000K+ +1.000e- + log_k 49.49 # + delta_h -252.14 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Sanidine +KAlSi3O8 = +1.000K+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k 0.58 # + delta_h -65.073 kJ/mol # + # Enthalpy of formation: -3965.73 kJ/mol 00ARN/STE + + +Muscovite +KAl3Si3O10(OH)2 = +1.000K+ +3.000Al+3 -10.000H+ +3.000H4(SiO4) + log_k 14 # + delta_h -276.123 kJ/mol # + # Enthalpy of formation: -5974.8 kJ/mol 95HAS/CYG + + +Carnallite +KMgCl3:6H2O = +1.000Mg+2 +1.000K+ +3.000Cl- +6.000H2O + log_k 4.33 #84HAR/MOL + delta_h 9.339 kJ/mol # + # Enthalpy of formation: -2944.699 kJ/mol 74NAU/RYZ + + +Kainite +KMgCl(SO4):3H2O = +1.000Mg+2 +1.000K+ +1.000SO4-2 +1.000Cl- +3.000H2O + log_k -0.19 #84HAR/MOL + delta_h -12.95 kJ/mol # + # Enthalpy of formation: -2640.1 kJ/mol 82WAG/EVA + + +Kalicinite +KHCO3 = +1.000K+ +1.000H+ +1.000CO3-2 + log_k -10.06 #84HAR/MOL + delta_h 34.95 kJ/mol # + # Enthalpy of formation: -962.32 kJ/mol 74NAU/RYZ + + +K-carbonate +K2CO3:1.5H2O = +2.000K+ +1.000CO3-2 +1.500H2O + log_k 3.03 #84HAR/MOL + delta_h -1.188 kJ/mol # + # Enthalpy of formation: -1607.067 kJ/mol + + +K-trona +K2NaH(CO3)2:2H2O = +2.000K+ +1.000Na+ +1.000H+ +2.000CO3-2 +2.000H2O + log_k -9.1 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Leonite +K2Mg(SO4)2:4H2O = +1.000Mg+2 +2.000K+ +2.000SO4-2 +4.000H2O + log_k -3.98 #84HAR/MOL + delta_h 15.29 kJ/mol # + # Enthalpy of formation: -3948.57 kJ/mol 74NAU/RYZ + + +Mercallite +KHSO4 = +1.000K+ +1.000H+ +1.000SO4-2 + log_k -1.4 #84HAR/MOL + delta_h -0.59 kJ/mol # + # Enthalpy of formation: -1160.89 kJ/mol 74NAU/RYZ + + +Picromerite +K2Mg(SO4)2:6H2O = +1.000Mg+2 +2.000K+ +2.000SO4-2 +6.000H2O + log_k -4.33 #84HAR/MOL + delta_h 33.487 kJ/mol # + # Enthalpy of formation: -4538.427 kJ/mol 74NAU/RYZ + + +Polyhalite +K2MgCa2(SO4)4:2H2O = +2.000Ca+2 +1.000Mg+2 +2.000K+ +4.000SO4-2 +2.000H2O + log_k -13.74 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Syngenite +K2Ca(SO4)2:6H2O = +1.000Ca+2 +2.000K+ +2.000SO4-2 +6.000H2O + log_k -7.45 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Arcanite +K2SO4 = +2.000K+ +1.000SO4-2 + log_k -1.85 # + delta_h 24.08 kJ/mol # + # Enthalpy of formation: -1437.7 kJ/mol 95ROB/HEM + + +KH2PO4(cr) +KH2PO4 = +1.000K+ +1.000H2(PO4)- + log_k -0.37 # + delta_h 19.686 kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1574.426 kJ/mol + + +K2CO3(cr) +K2CO3 = +2.000K+ +1.000CO3-2 + log_k 5.41 # + delta_h -31.798 kJ/mol # + # Enthalpy of formation: -1147.712 kJ/mol + + +KAl(SO4)2:12H2O(s) +KAl(SO4)2:12H2O = +1.000K+ +1.000Al+3 +2.000SO4-2 +12.000H2O + log_k -6.68 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +KAl(SO4)2(s) +KAl(SO4)2 = +1.000K+ +1.000Al+3 +2.000SO4-2 + log_k 3.74 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +KFe3(CrO4)2(OH)6(cr) +KFe3(CrO4)2(OH)6 = +1.000K+ +3.000Fe+3 -6.000H+ +2.000CrO4-2 +6.000H2O + log_k -18.4 #95BAR/PAL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +KFe(CrO4)2:2H2O(s) +KFe(CrO4)2:2H2O = +1.000K+ +1.000Fe+3 +2.000CrO4-2 +2.000H2O + log_k -19.39 #98BAR/PAL + delta_h 27.54 kJ/mol #85BAR/PAL + # Enthalpy of formation: -2658.34 kJ/mol + + +Beidellite-K +K0.33Al2.33Si3.67O10(OH)2 = +0.330K+ +2.330Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 2.31 # + delta_h -179.107 kJ/mol # + # Enthalpy of formation: -5755.13 kJ/mol 07VIE + + +Celadonite +KMgAlSi4O10(OH)2 = +1.000Mg+2 +1.000K+ +1.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 9.3 # + delta_h -123.57 kJ/mol # + # Enthalpy of formation: -5835.427 kJ/mol 07VIE + + +Fe-celadonite +KFeAlSi4O10(OH)2 = +1.000K+ +1.000Fe+2 +1.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 2.73 # + delta_h -83.838 kJ/mol # + # Enthalpy of formation: -5498.159 kJ/mol 07VIE + + +Mg-Montmorillonite-K +K0.33Mg0.33Al1.67Si4O10(OH)2 = +0.330Mg+2 +0.330K+ +1.670Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 2.83 # + delta_h -138.561 kJ/mol # + # Enthalpy of formation: -5699.34 kJ/mol 07VIE + + +Fe-Montmorillonite-K +K0.33Mg0.33Fe0.67Al1.0Si4O10(OH)2 = +0.330Mg+2 +0.330K+ +0.670Fe+3 +1.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 1.39 # + delta_h -127.503 kJ/mol # + # Enthalpy of formation: -5382.5 kJ/mol 07VIE + + +Beidellite-FeK +K0.33Fe0.66Al1.67Si3.67O10(OH)2 = +0.330K+ +0.660Fe+3 +1.670Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 0.98 # + delta_h -169.093 kJ/mol # + # Enthalpy of formation: -5442.14 kJ/mol 07VIE + + +Fe-Saponite-K +K0.33Fe3Al0.33Si3.67O10(OH)2 = +0.330K+ +3.000Fe+2 +0.330Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 20.31 # + delta_h -201.017 kJ/mol # + # Enthalpy of formation: -4926.42 kJ/mol 07VIE + + +Saponite-K +K0.33Mg3Al0.33Si3.67O10(OH)2 = +3.000Mg+2 +0.330K+ +0.330Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 28.1 # + delta_h -252.497 kJ/mol # + # Enthalpy of formation: -6005.94 kJ/mol 07VIE + + +Illite-Mg +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = +0.250Mg+2 +0.850K+ +2.350Al+3 -8.400H+ +3.400H4(SiO4) -1.600H2O + log_k 10.25 # + delta_h -222.133 kJ/mol # + # Enthalpy of formation: -5884.908 kJ/mol 07VIE + + +Illite-FeII +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = +0.850K+ +0.250Fe+2 +2.350Al+3 -8.400H+ +3.400H4(SiO4) -1.600H2O + log_k 7.86 # + delta_h -207.942 kJ/mol # + # Enthalpy of formation: -5804.849 kJ/mol 07VIE + + +illite-FeIII +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = +0.850K+ +0.250Fe+3 +2.600Al+3 -9.400H+ +3.150H4(SiO4) -0.600H2O + log_k 10.07 # + delta_h -252.345 kJ/mol # + # Enthalpy of formation: -5805.328 kJ/mol 07VIE + + +Illite-Al +K0.85Al2.85Si3.15O10(OH)2 = +0.850K+ +2.850Al+3 -9.400H+ +3.150H4(SiO4) -0.600H2O + log_k 10.44 # + delta_h -254.658 kJ/mol # + # Enthalpy of formation: -5925.364 kJ/mol 07VIE + + +Vermiculite-K +K0.85Mg3Si3.15Al0.85O10(OH)2 = +3.000Mg+2 +0.850K+ +0.850Al+3 -9.400H+ +3.150H4(SiO4) -0.600H2O + log_k 36.86 # + delta_h -331.639 kJ/mol # + # Enthalpy of formation: -6172.584 kJ/mol 07VIE + + +Beidellite-K(hydrated) +K0.33Al2.33Si3.67O10(OH)2:5H2O = +0.330K+ +2.330Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 6.74 # + delta_h -188.653 kJ/mol # + # Enthalpy of formation: -7174.733 kJ/mol + + +Mg-Montmorillonite-K(hydrated) +K0.33Mg0.33Al1.67Si4O10(OH)2:5H2O = +0.330Mg+2 +0.330K+ +1.670Al+3 -6.000H+ +4.000H4(SiO4) +1.000H2O + log_k 6.09 # + delta_h -141.445 kJ/mol # + # Enthalpy of formation: -7125.606 kJ/mol + + +Fe-Montmorillonite-K(hydrated) +K0.33Mg0.33Fe0.67Al1.00Si4O10(OH)2:5H2O = +0.330Mg+2 +0.330K+ +0.670Fe+3 +1.000Al+3 -6.000H+ +4.000H4(SiO4) +1.000H2O + log_k 0.24 # + delta_h -105.197 kJ/mol # + # Enthalpy of formation: -6833.956 kJ/mol + + +Beidellite-FeK(hydrated) +K0.33Fe0.66Al1.67Si3.67O10(OH)2:5H2O = +0.330K+ +0.660Fe+3 +1.670Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 0.85 # + delta_h -152.655 kJ/mol # + # Enthalpy of formation: -6887.728 kJ/mol + + +Fe-Saponite-K(hydrated) +K0.33Fe3Al0.33Si3.67O10(OH)2:5H2O = +0.330K+ +3.000Fe+2 +0.330Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 18.07 # + delta_h -172.533 kJ/mol # + # Enthalpy of formation: -6384.054 kJ/mol + + +Saponite-K(hydrated) +K0.33Mg3Al0.33Si3.67O10(OH)2:5H2O = +3.000Mg+2 +0.330K+ +0.330Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 34.05 # + delta_h -270.741 kJ/mol # + # Enthalpy of formation: -7416.846 kJ/mol + + +Vermiculite-K(hydrated) +K0.85Mg3.00Si3.15Al0.85O10(OH)2:5H2O = +3.000Mg+2 +0.850K+ +0.850Al+3 -9.400H+ +3.150H4(SiO4) +4.400H2O + log_k 43.31 # + delta_h -352.755 kJ/mol # + # Enthalpy of formation: -7580.618 kJ/mol + + +Thermonatrite +Na2(CO3):H2O = +2.000Na+ +1.000CO3-2 +1.000H2O + log_k 0.48 #84HAR/MOL + delta_h -12.04 kJ/mol # + # Enthalpy of formation: -1429.7 kJ/mol 82VAN + + +Dawsonite +NaAl(CO3)(OH)2 = +1.000Na+ +1.000Al+3 -2.000H+ +1.000CO3-2 +2.000H2O + log_k -6 # + delta_h -61.63 kJ/mol # + # Enthalpy of formation: -1964 kJ/mol 76FER/STU + + +Na2O(cr) +Na2O = +2.000Na+ -2.000H+ +1.000H2O + log_k 67.46 # + delta_h -351.71 kJ/mol # + # Enthalpy of formation: -414.8 kJ/mol 95ROB/HEM + + +Halite +NaCl = +1.000Na+ +1.000Cl- + log_k 1.59 # + delta_h 3.7 kJ/mol # + # Enthalpy of formation: -411.12 kJ/mol 98CHA + + +NaF(s) +NaF = +1.000Na+ +1.000F- + log_k -0.48 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Nahcolite +Na(HCO3) = +1.000Na+ +1.000H+ +1.000CO3-2 + log_k -10.74 #84HAR/MOL + delta_h 33.43 kJ/mol # + # Enthalpy of formation: -949 kJ/mol 82VAN + + +Na(NO3)(s) +Na(NO3) = +1.000Na+ +1.000NO3- + log_k 1.09 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Natron +Na2(CO3):10H2O = +2.000Na+ +1.000CO3-2 +10.000H2O + log_k -0.83 #84HAR/MOL + delta_h 64.87 kJ/mol # + # Enthalpy of formation: -4079 kJ/mol + + +NaBO2(s) +NaBO2 = +1.000Na+ +1.000B(OH)4- -2.000H2O + log_k 3.62 # + delta_h -36.79 kJ/mol # + # Enthalpy of formation: -977.006 kJ/mol + + +NaAmO2CO3(s) +NaAmO2CO3 = +1.000Na+ +1.000AmO2+ +1.000CO3-2 + log_k -10.9 #94GIF, 94RUN/KIM, 94RUN/NEU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Albite-low +NaAlSi3O8 = +1.000Na+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k 2.74 # + delta_h -82.813 kJ/mol # + # Enthalpy of formation: -3936.19 kJ/mol 00ARN/STE + + +Albite-high +NaAlSi3O8 = +1.000Na+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k 4.14 # + delta_h -95.623 kJ/mol # + # Enthalpy of formation: -3923.38 kJ/mol 00ARN/STE + + +Bloedite +Na2Mg(SO4)2:4H2O = +1.000Mg+2 +2.000Na+ +2.000SO4-2 +4.000H2O + log_k -2.35 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Burkeite +Na6(CO3)(SO4)2 = +6.000Na+ +1.000CO3-2 +2.000SO4-2 + log_k -0.77 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Glaserite +Na2K6(SO4)4 = +6.000K+ +2.000Na+ +4.000SO4-2 + log_k -7.61 #80HAR/WEA + delta_h 78.36 kJ/mol # + # Enthalpy of formation: -5709.24 kJ/mol + + +Glauberite +Na2Ca(SO4)2 = +1.000Ca+2 +2.000Na+ +2.000SO4-2 + log_k 1.97 #84HAR/MOL + delta_h -13.16 kJ/mol # + # Enthalpy of formation: -2829.2 kJ/mol 82WAG/EVA + + +Mirabilite +Na2SO4:10H2O = +2.000Na+ +1.000SO4-2 +10.000H2O + log_k -1.23 #84HAR/MOL + delta_h 79.471 kJ/mol # + # Enthalpy of formation: -4327.791 kJ/mol + + +Thernardite +Na2SO4 = +2.000Na+ +1.000SO4-2 + log_k -0.36 # + delta_h -2.2 kJ/mol # + # Enthalpy of formation: -1387.82 kJ/mol 98CHA + + +Na(cr) +Na = +1.000Na+ +1.000e- + log_k 45.89 # + delta_h -240.34 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG (89COX/WAG) + + +Na2(CO3)(cr) +Na2(CO3) = +2.000Na+ +1.000CO3-2 + log_k 1.12 # + delta_h -26.71 kJ/mol # + # Enthalpy of formation: -1129.2 kJ/mol 95ROB/HEM + + +NaH2PO4(cr) +NaH2PO4 = +1.000Na+ +1.000H2(PO4)- + log_k 2.3 # + delta_h -6.14 kJ/mol # + # Enthalpy of formation: -1536.8 kJ/mol 82WAG/EVA + + +Na2HPO4(cr) +Na2HPO4 = +2.000Na+ -1.000H+ +1.000H2(PO4)- + log_k 9.24 # + delta_h -35.18 kJ/mol # + # Enthalpy of formation: -1748.1 kJ/mol 82WAG/EVA + + +Na3PO4(cr) +Na3PO4 = +3.000Na+ -2.000H+ +1.000H2(PO4)- + log_k 23.52 # + delta_h -106.218 kJ/mol # + # Enthalpy of formation: -1917.402 kJ/mol 74NAU/RIZ + + +Trona +Na3H(CO3)2:2H2O = +3.000Na+ +1.000H+ +2.000CO3-2 +2.000H2O + log_k -11.38 #84HAR/MOL + delta_h 38.96 kJ/mol # + # Enthalpy of formation: -2682.1 kJ/mol 82VAN + + +Pirssonite +Na2Ca(CO3)2:2H2O = +1.000Ca+2 +2.000Na+ +2.000CO3-2 +2.000H2O + log_k -8.91 #99KON/KON + delta_h 9.58 kJ/mol # + # Enthalpy of formation: -2955.38 kJ/mol + + +Na2CO3:7H2O(s) +Na2CO3:7H2O = +2.000Na+ +1.000CO3-2 +7.000H2O + log_k -0.46 #84HAR/MOL + delta_h 42.682 kJ/mol # + # Enthalpy of formation: -3199.402 kJ/mol + + +NaSm(CO3)2:5H2O(s) +NaSm(CO3)2:5H2O = +1.000Na+ +1.000Sm+3 +2.000CO3-2 +5.000H2O + log_k -20.99 #Estimated by ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NaEu(CO3)2:5H2O(s) +NaEu(CO3)2:5H2O = +1.000Na+ +1.000Eu+3 +2.000CO3-2 +5.000H2O + log_k -20.9 #05VER/VIT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NaHo(CO3)2:5H2O(s) +NaHo(CO3)2:5H2O = +1.000Na+ +1.000Ho+3 +2.000CO3-2 +5.000H2O + log_k -20.5 #Estimated by ionic radii correlation + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NaCm(CO3)2:5H2O(s) +NaCm(CO3)2:5H2O = +1.000Na+ +2.000CO3-2 +1.000Cm+3 +5.000H2O + log_k -21 #estimated by correlation with Ln(III) and An(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Beidellite-Na +Na0.33Al2.33Si3.67O10(OH)2 = +0.330Na+ +2.330Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 3.73 # + delta_h -188.903 kJ/mol # + # Enthalpy of formation: -5741.44 kJ/mol 07VIE + + +Litharge +PbO = +1.000Pb+2 -2.000H+ +1.000H2O + log_k 12.63 # + delta_h -65.501 kJ/mol # + # Enthalpy of formation: -219.409 kJ/mol 98CHA + + +Clausthalite +PbSe = +1.000Pb+2 -1.000H+ +1.000HSe- + log_k -20.53 # + delta_h 113.72 kJ/mol # + # Enthalpy of formation: -98.5 kJ/mol 05OLI/NOL + + +Massicot +PbO = +1.000Pb+2 -2.000H+ +1.000H2O + log_k 12.74 # + delta_h -66.848 kJ/mol # + # Enthalpy of formation: -218.062 kJ/mol 98CHA + + +Laurionite +PbClOH = +1.000Pb+2 -1.000H+ +1.000Cl- +1.000H2O + log_k 0.62 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Plumbonacrite +Pb10(CO3)6O(OH)6 = +10.000Pb+2 -8.000H+ +6.000CO3-2 +7.000H2O + log_k -42.09 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Phosgenite +Pb2(CO3)Cl2 = +2.000Pb+2 +1.000CO3-2 +2.000Cl- + log_k 19.9 #74NAU/RYZ + delta_h -163.291 kJ/mol # + # Enthalpy of formation: -844.259 kJ/mol + + +Lanarkite +PbSO4:PbO = +2.000Pb+2 -2.000H+ +1.000SO4-2 +1.000H2O + log_k 2.63 #82ABD/THO + delta_h -39.234 kJ/mol # + # Enthalpy of formation: -1154.096 kJ/mol + + +Alamosite +PbSiO3 = +1.000Pb+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 6.17 # + delta_h -29.451 kJ/mol # + # Enthalpy of formation: -1144.993 kJ/mol 98CHA + + +PbSiO3(Glass) +PbSiO3 = +1.000Pb+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 6.6 # + delta_h -36.814 kJ/mol # + # Enthalpy of formation: -1137.63 kJ/mol 74NAU/RYZ + + +Pb4O(PO4)2(cr) +Pb4O(PO4)2 = +4.000Pb+2 -6.000H+ +2.000H2(PO4)- +1.000H2O + log_k 2.24 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pyromorphite +Pb5Cl(PO4)3 = +5.000Pb+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- + log_k -25.75 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pyromorphite-F +Pb5F(PO4)3 = +5.000Pb+2 -6.000H+ +1.000F- +3.000H2(PO4)- + log_k -13.1 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pyromorphite-Br +Pb5Br(PO4)3 = +5.000Pb+2 -6.000H+ +1.000Br- +3.000H2(PO4)- + log_k -19.45 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Plumbogummite +PbAl3(PO4)2(OH)5 = +1.000Pb+2 +3.000Al+3 -9.000H+ +2.000H2(PO4)- +5.000H2O + log_k 13.24 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pb(H2PO4)2(cr) +Pb(H2PO4)2 = +1.000Pb+2 +2.000H2(PO4)- + log_k -9.84 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pb(OH)2(s) +Pb(OH)2 = +1.000Pb+2 -2.000H+ +2.000H2O + log_k 13.51 # + delta_h -56.14 kJ/mol # + # Enthalpy of formation: -514.6 kJ/mol 52LAT + + +Crocoite +PbCrO4 = +1.000Pb+2 +1.000CrO4-2 + log_k -12.55 #42KOL/PER + delta_h 48.94 kJ/mol # + # Enthalpy of formation: -927.02 kJ/mol 75DEL/MCC + + +Cotunnite +PbCl2 = +1.000Pb+2 +2.000Cl- + log_k -4.81 # + delta_h 26.16 kJ/mol # + # Enthalpy of formation: -359.4 kJ/mol 98CHA + + +Paralaurionite +PbCl(OH) = +1.000Pb+2 -1.000H+ +1.000Cl- +1.000H2O + log_k 0.62 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Co(SeO3):2H2O(s) +Co(SeO3):2H2O = +1.000Co+2 +1.000SeO3-2 +2.000H2O + log_k -7.9 #05OLI/NOL + delta_h -20.86 kJ/mol # + # Enthalpy of formation: -1115.56 kJ/mol 05OLI/NOL + + +Co(SeO4):6H2O(s) +Co(SeO4):6H2O = +1.000Co+2 +1.000SeO4-2 +6.000H2O + log_k -1.76 #05OLI/NOL + delta_h -3.299 kJ/mol # + # Enthalpy of formation: -2372.781 kJ/mol + + +CoSe2(cr) +CoSe2 = +1.000Co+2 -2.000H+ -2.000e- +2.000HSe- + log_k -23.09 # + delta_h 76.5 kJ/mol # + # Enthalpy of formation: -105.5 kJ/mol 05OLI/NOL + + +Co0.84Se(cr) +Co0.84Se = +0.840Co+2 -1.000H+ -0.320e- +1.000HSe- + log_k -9.3 # + delta_h 21.316 kJ/mol # + # Enthalpy of formation: -55.4 kJ/mol 05OLI/NOL + + +Co(cr) +Co = +1.000Co+2 +2.000e- + log_k 9.74 # + delta_h -57.6 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Co(OH)2(s,rose1) +Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O + log_k 12.2 #98PLY/ZHA + delta_h -88.46 kJ/mol # + # Enthalpy of formation: -540.8 kJ/mol 98PLY/ZHA + + +Co(OH)2(s,rose2) +Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O + log_k 13.2 #98PLY/ZHA + delta_h -93.56 kJ/mol # + # Enthalpy of formation: -535.7 kJ/mol 98PLY/ZHA + + +Co(OH)2(s,blue) +Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O + log_k 13.8 #98PLY/ZHA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CoO(s) +CoO = +1.000Co+2 -2.000H+ +1.000H2O + log_k 13.77 # + delta_h -105.53 kJ/mol # + # Enthalpy of formation: -237.9 kJ/mol 95ROB/HEM + + +Co3O4(s) +Co3O4 = +3.000Co+2 -8.000H+ -2.000e- +4.000H2O + log_k 54.86 # + delta_h -397.3 kJ/mol # + # Enthalpy of formation: -918.8 kJ/mol 95ROB/HEM + + +Sphaerocobaltite +CoCO3 = +1.000Co+2 +1.000CO3-2 + log_k -11.2 #99GRA + delta_h -9.421 kJ/mol # + # Enthalpy of formation: -723.409 kJ/mol + + +Co2SiO4(s) +Co2SiO4 = +2.000Co+2 -4.000H+ +1.000H4(SiO4) + log_k 7.35 # + delta_h -99.394 kJ/mol # + # Enthalpy of formation: -1477 kJ/mol 82WAG/EVA + + +CoHPO4(s) +CoHPO4 = +1.000Co+2 -1.000H+ +1.000H2(PO4)- + log_k 0.49 #84VIE/TAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Co3(PO4)2(s) +Co3(PO4)2 = +3.000Co+2 -4.000H+ +2.000H2(PO4)- + log_k 4.36 #84VIE/TAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CoSO4(s) +CoSO4 = +1.000Co+2 +1.000SO4-2 + log_k 3.01 # + delta_h -78.68 kJ/mol # + # Enthalpy of formation: -888.26 kJ/mol 98CHA + + +CoSO4:H2O(s) +CoSO4:H2O = +1.000Co+2 +1.000SO4-2 +1.000H2O + log_k -1.05 # + delta_h -52.05 kJ/mol # + # Enthalpy of formation: -1200.72 kJ/mol 74NAU/RYZ + + +CoSO4:6H2O(s) +CoSO4:6H2O = +1.000Co+2 +1.000SO4-2 +6.000H2O + log_k -2.2 # + delta_h 1.57 kJ/mol # + # Enthalpy of formation: -2683.49 kJ/mol 74NAU/RYZ + + +Bieberite +CoSO4:7H2O = +1.000Co+2 +1.000SO4-2 +7.000H2O + log_k -2.35 # + delta_h 11.84 kJ/mol # + # Enthalpy of formation: -2979.59 kJ/mol 74NAU/RYZ + + +CoS(alpha) +CoS = +1.000Co+2 -1.000H+ +1.000HS- + log_k -7.44 #90DYR/KRE + delta_h 11.836 kJ/mol # + # Enthalpy of formation: -85.736 kJ/mol + + +CoS(beta) +CoS = +1.000Co+2 -1.000H+ +1.000HS- + log_k -11.07 #90DYR/KRE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cattierite +CoS2 = +1.000Co+2 -2.000H+ -2.000e- +2.000HS- + log_k -19.98 # + delta_h 60.7 kJ/mol # + # Enthalpy of formation: -150.9 kJ/mol 95ROB/HEM + + +Linnaeite +Co3S4 = +3.000Co+2 -4.000H+ -2.000e- +4.000HS- + log_k -42.76 # + delta_h 136.5 kJ/mol # + # Enthalpy of formation: -374.5 kJ/mol 95ROB/HEM + + +Mg-Montmorillonite-Na +Na0.33Mg0.33Al1.67Si4O10(OH)2 = +0.330Mg+2 +0.330Na+ +1.670Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 4.33 # + delta_h -148.827 kJ/mol # + # Enthalpy of formation: -5685.18 kJ/mol 07VIE + + +Fe-Montmorillonite-Na +Na0.33Mg0.33Fe0.67Al1.0Si4O10(OH)2 = +0.330Mg+2 +0.330Na+ +0.670Fe+3 +1.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 2.89 # + delta_h -137.779 kJ/mol # + # Enthalpy of formation: -5368.33 kJ/mol 07VIE + + +Beidellite-FeNa +Na0.33Fe0.66Al1.67Si3.67O10(OH)2 = +0.330Na+ +0.660Fe+3 +1.670Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 2.4 # + delta_h -178.899 kJ/mol # + # Enthalpy of formation: -5428.44 kJ/mol 07VIE + + +Fe-Saponite-Na +Na0.33Fe3Al0.33Si3.67O10(OH)2 = +0.330Na+ +3.000Fe+2 +0.330Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 21.73 # + delta_h -210.823 kJ/mol # + # Enthalpy of formation: -4912.72 kJ/mol 07VIE + + +Saponite-Na +Na0.33Mg3Al0.33Si3.67O10(OH)2 = +3.000Mg+2 +0.330Na+ +0.330Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 29.52 # + delta_h -262.303 kJ/mol # + # Enthalpy of formation: -5992.24 kJ/mol 07VIE + + +Vermiculite-Na +Na0.85Mg3Si3.15Al0.85O10(OH)2 = +3.000Mg+2 +0.850Na+ +0.850Al+3 -9.400H+ +3.150H4(SiO4) -0.600H2O + log_k 40.17 # + delta_h -354.987 kJ/mol # + # Enthalpy of formation: -6139.206 kJ/mol 07VIE + + +Beidellite-Na(hydrated) +Na0.33Al2.33Si3.67O10(OH)2:5H2O = +0.330Na+ +2.330Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 6.88 # + delta_h -191.184 kJ/mol # + # Enthalpy of formation: -7168.308 kJ/mol + + +Mg-Montmorillonite-Na(hydrated) +Na0.33Mg0.33Al1.67Si4O10(OH)2:5H2O = +0.330Mg+2 +0.330Na+ +1.670Al+3 -6.000H+ +4.000H4(SiO4) +1.000H2O + log_k 6.4 # + delta_h -144.936 kJ/mol # + # Enthalpy of formation: -7118.221 kJ/mol + + +Fe-Montmorillonite-Na(hydrated) +Na0.33Mg0.33Fe0.67Al1.00Si4O10(OH)2:5H2O = +0.330Mg+2 +0.330Na+ +0.670Fe+3 +1.000Al+3 -6.000H+ +4.000H4(SiO4) +1.000H2O + log_k 0.54 # + delta_h -108.688 kJ/mol # + # Enthalpy of formation: -6826.571 kJ/mol + + +Beidellite-FeNa(hydrated) +Na0.33Fe0.66Al1.67Si3.67O10(OH)2:5H2O = +0.330Na+ +0.660Fe+3 +1.670Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 1.1 # + delta_h -155.786 kJ/mol # + # Enthalpy of formation: -6880.703 kJ/mol + + +Fe-Saponite-Na(hydrated) +Na0.33Fe3Al0.33Si3.67O10(OH)2:5H2O = +0.330Na+ +3.000Fe+2 +0.330Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 18.32 # + delta_h -175.662 kJ/mol # + # Enthalpy of formation: -6377.031 kJ/mol + + +Saponite-Na(hydrated) +Na0.33Mg3Al0.33Si3.67O10(OH)2:5H2O = +3.000Mg+2 +0.330Na+ +0.330Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 34.3 # + delta_h -273.873 kJ/mol # + # Enthalpy of formation: -7409.82 kJ/mol + + +Vermiculite-Na(hydrated) +Na0.85Mg3.00Si3.15Al0.85O10(OH)2:5H2O = +3.000Mg+2 +0.850Na+ +0.850Al+3 -9.400H+ +3.150H4(SiO4) +4.400H2O + log_k 43.68 # + delta_h -359.36 kJ/mol # + # Enthalpy of formation: -7563.982 kJ/mol + + +ISCz-1(hyd) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.966H2O = +0.218Mg+2 +0.530K+ +0.134Na+ +0.050Fe+3 +0.017Fe+2 +2.152Al+3 -7.740H+ +3.565H4(SiO4) +0.706H2O + log_k 12.05 # + delta_h -216.866 kJ/mol # + # Enthalpy of formation: -6624.35 kJ/mol 07GAI/BLA + + +ISCz-1(des) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2 = +0.218Mg+2 +0.530K+ +0.134Na+ +0.050Fe+3 +0.017Fe+2 +2.152Al+3 -7.740H+ +3.565H4(SiO4) -2.260H2O + log_k 12.91 # + delta_h -232.234 kJ/mol # + # Enthalpy of formation: -5761.21 kJ/mol 07GAI/BLA + + +Illite-Imt-2 +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = +0.241Mg+2 +0.762K+ +0.044Na+ +0.292Fe+3 +0.084Fe+2 +2.040Al+3 -8.452H+ +3.387H4(SiO4) -1.548H2O + log_k 11.08 # + delta_h -229.127 kJ/mol # + # Enthalpy of formation: -5712.93 kJ/mol 07GAI/BLA + + +Lepidocrocite +FeOOH = +1.000Fe+3 -3.000H+ +2.000H2O + log_k 0.75 #98DIA in 98CHI + delta_h -64.26 kJ/mol # + # Enthalpy of formation: -556.4 kJ/mol + + +Maghemite(ord) +Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O + log_k 3.52 #98DIA in 98CHI + delta_h -149.69 kJ/mol # + # Enthalpy of formation: -805.8 kJ/mol + + +Maghemite(disord) +Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O + log_k 3.31 #98DIA in 98CHI + delta_h -149.69 kJ/mol # + # Enthalpy of formation: -805.8 kJ/mol + + +Ferryhydrite +Fe(OH)3 = +1.000Fe+3 -3.000H+ +3.000H2O + log_k 1.19 #05GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +FeAl2O4(s) +FeAl2O4 = +1.000Fe+2 +2.000Al+3 -8.000H+ +4.000H2O + log_k 27.2 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Fe5(OH)(PO4)3(s) +Fe5(OH)(PO4)3 = +5.000Fe+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k -402.32 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +FeO(s) +FeO = +1.000Fe+2 -2.000H+ +1.000H2O + log_k 13.37 #95ROB/HEM + delta_h -103.83 kJ/mol # + # Enthalpy of formation: -272 kJ/mol + + +Lawrencite +FeCl2 = +1.000Fe+2 +2.000Cl- + log_k 8.89 # + delta_h -82.46 kJ/mol # + # Enthalpy of formation: -341.7 kJ/mol 95ROB/HEM + + +Fe(s) +Fe = +1.000Fe+2 +2.000e- + log_k 15.86 #95PAR/KHO in 98CHI + delta_h -90 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Vivianite +Fe3(PO4)2:8H2O = +3.000Fe+2 -4.000H+ +2.000H2(PO4)- +8.000H2O + log_k 3.12 # + delta_h -9.561 kJ/mol # + # Enthalpy of formation: -5152.279 kJ/mol + + +Magnetite +Fe3O4 = +2.000Fe+3 +1.000Fe+2 -8.000H+ +4.000H2O + log_k 10.41 # + delta_h -215.92 kJ/mol # + # Enthalpy of formation: -1115.4 kJ/mol 88ONE + + +Fayalite +Fe2(SiO4) = +2.000Fe+2 -4.000H+ +1.000H4(SiO4) + log_k 19.51 # + delta_h -163.054 kJ/mol # + # Enthalpy of formation: -1478.14 kJ/mol 95ROB/HEM + + +Troilite +FeS = +1.000Fe+2 -1.000H+ +1.000HS- + log_k -5.31 #91DAV + delta_h 2.015 kJ/mol # + # Enthalpy of formation: -108.315 kJ/mol + + +Mackinawite +FeS = +1.000Fe+2 -1.000H+ +1.000HS- + log_k -3.6 #91DAV + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +FeS(am) +FeS = +1.000Fe+2 -1.000H+ +1.000HS- + log_k -2.95 #91DAV + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ferroselite +FeSe2 = +1.000Fe+2 -2.000H+ -2.000e- +2.000HSe- + log_k -17.13 #05OLI/NOL + delta_h 47.3 kJ/mol # + # Enthalpy of formation: -108.7 kJ/mol 05OLI/NOL + + +Melanterite +FeSO4:7H2O = +1.000Fe+2 +1.000SO4-2 +7.000H2O + log_k -2.21 #90NOR/PLU + delta_h 20.543 kJ/mol # + # Enthalpy of formation: -3020.693 kJ/mol + + +Fe7Se8(alfa) +Fe7Se8 = +7.000Fe+2 -8.000H+ -2.000e- +8.000HSe- + log_k -35.6 # + delta_h -52.1 kJ/mol # + # Enthalpy of formation: -463.5 kJ/mol 05OLI/NOL + + +Fe3Se4(gamma) +Fe3Se4 = +3.000Fe+2 -4.000H+ -2.000e- +4.000HSe- + log_k -25.6 # + delta_h 22.2 kJ/mol # + # Enthalpy of formation: -235 kJ/mol 05OLI/NOL + + +Fe1.04Se(beta) +Fe1.04Se = +1.040Fe+2 -1.000H+ +0.080e- +1.000HSe- + log_k -3.4 # + delta_h -9.7 kJ/mol # + # Enthalpy of formation: -69.6 kJ/mol 05OLI/NOL + + +Compreignacite +K2(UO2)6O4(OH)6:7H2O = +2.000K+ +17.000H2O -14.000H+ +6.000UO2+2 + log_k 35.8 #08GOR/FEI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sodium-compreignacite +Na2(UO2)6O4(OH)6:7H2O = +2.000Na+ +6.000UO2+2 +17.000H2O -14.000H+ + log_k 39.4 #08GOR/FEI + delta_h -517.39 kJ/mol # + # Enthalpy of formation: -10936.4 kJ/mol 06KUB/HEL + + +Clarkeite +Na(UO2)O(OH) = +1.000UO2+2 -3.000H+ +1.000Na+ +2.000H2O + log_k 9.4 #08GOR/FEI + delta_h -106.3 kJ/mol # + # Enthalpy of formation: -1724.7 kJ/mol 06KUB/HEL + + +Chromite +FeCr2O4 = +1.000Fe+2 -8.000H+ +2.000Cr+3 +4.000H2O + log_k 15.12 # + delta_h -268.82 kJ/mol # + # Enthalpy of formation: -1445.5 kJ/mol 95ROB/HEM + + +Chamosite +Fe5Al2Si3O10(OH)8 = +5.000Fe+2 +2.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O + log_k 41.89 # + delta_h -472.892 kJ/mol # + # Enthalpy of formation: -7152.471 kJ/mol 07VIE + + +Berthierine +Fe1.82Fe0.34Al0.67(Si1.33Al0.67O5)(OH)4 = +0.340Fe+3 +1.820Fe+2 +1.340Al+3 -8.680H+ +1.330H4(SiO4) +3.680H2O + log_k 25.97 # + delta_h -302.108 kJ/mol # + # Enthalpy of formation: -3595.051 kJ/mol + + +Mn3(PO4)2:3H2O(s) +Mn3(PO4)2:3H2O = +3.000Mn+2 -4.000H+ +2.000H2(PO4)- +3.000H2O + log_k 2.32 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn3(PO4)2(s) +Mn3(PO4)2 = +3.000Mn+2 -4.000H+ +2.000H2(PO4)- + log_k 15.32 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnCl2:2H2O(s) +MnCl2:2H2O = +1.000Mn+2 +2.000Cl- +2.000H2O + log_k 3.98 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnCl2:4H2O(s) +MnCl2:4H2O = +1.000Mn+2 +2.000Cl- +4.000H2O + log_k 2.71 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnCl2:H2O(s) +MnCl2:H2O = +1.000Mn+2 +2.000Cl- +1.000H2O + log_k 5.53 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn(HPO4)(s) +Mn(HPO4) = +1.000Mn+2 -1.000H+ +1.000H2(PO4)- + log_k -5.74 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnO(s) +MnO = +1.000Mn+2 -2.000H+ +1.000H2O + log_k 17.9 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn(SO4)(s) +Mn(SO4) = +1.000Mn+2 +1.000SO4-2 + log_k -2.68 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Manganite +MnOOH = +1.000Mn+2 -3.000H+ -1.000e- +2.000H2O + log_k 25.27 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sacchite +MnCl2 = +1.000Mn+2 +2.000Cl- + log_k 8.77 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnSe2(cr) +MnSe2 = +1.000Mn+2 -2.000H+ -2.000e- +2.000HSe- + log_k -8.15 # + delta_h -11.7 kJ/mol # + # Enthalpy of formation: -180.5 kJ/mol 05OLI/NOL + + +Cu(cr) +Cu = +1.000Cu+2 +2.000e- + log_k -11.39 # + delta_h 64.9 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 01LEM/FUG + + +Cu(SeO4):5H2O(s) +Cu(SeO4):5H2O = +1.000Cu+2 +1.000SeO4-2 +5.000H2O + log_k -2.44 #05OLI/NOL + delta_h 5.58 kJ/mol # + # Enthalpy of formation: -1973.33 kJ/mol 05OLI/NOL + + +CuSe(beta) +CuSe = +1.000Cu+2 -1.000H+ +1.000HSe- + log_k -25.13 # + delta_h 116 kJ/mol # + # Enthalpy of formation: -36.8 kJ/mol 05OLI/NOL + + +Ba(cr) +Ba = +1.000Ba+2 +2.000e- + log_k 97.7 # + delta_h -534.8 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +BaCl2:H2O(s) +BaCl2:H2O = +1.000Ba+2 +2.000Cl- +1.000H2O + log_k 0.28 # + delta_h 5.746 kJ/mol # + # Enthalpy of formation: -1160.536 kJ/mol + + +BaCl2:2H2O(s) +BaCl2:2H2O = +1.000Ba+2 +2.000Cl- +2.000H2O + log_k -0.34 # + delta_h 19.418 kJ/mol # + # Enthalpy of formation: -1460.038 kJ/mol + + +BaHPO4(s) +BaHPO4 = +1.000Ba+2 -1.000H+ +1.000H2(PO4)- + log_k -0.19 #66SPI/MIK in 76SMI/MAR + delta_h -22.8 kJ/mol # + # Enthalpy of formation: -1814.6 kJ/mol 82WAG/EVA + + +BaS(s) +BaS = +1.000Ba+2 -1.000H+ +1.000HS- + log_k 15.66 # + delta_h -90.248 kJ/mol # + # Enthalpy of formation: -460.852 kJ/mol + + +U2O7Ba(cr) +U2O7Ba = +1.000Ba+2 +2.000UO2+2 -6.000H+ +3.000H2O + log_k 21.39 # + delta_h -193.09 kJ/mol # + # Enthalpy of formation: -3237.2 kJ/mol 92GRE/FUG + + +U2O7Ba2(cr) +U2O7Ba2 = +2.000Ba+2 +2.000UO2+ -6.000H+ +3.000H2O + log_k 35.35 # + delta_h -237.344 kJ/mol # + # Enthalpy of formation: -3740 kJ/mol 92GRE/FUG + + +UO6Ba3(cr) +UO6Ba3 = +3.000Ba+2 +1.000UO2+2 -8.000H+ +4.000H2O + log_k 92.7 # + delta_h -556.32 kJ/mol # + # Enthalpy of formation: -3210.4 kJ/mol 92GRE/FUG + + +Ca3B2O6(s) +Ca3B2O6 = +3.000Ca+2 -4.000H+ +2.000B(OH)4- -2.000H2O + log_k 40.58 # + delta_h -318.306 kJ/mol # + # Enthalpy of formation: -3429.266 kJ/mol + + +Dolomite +CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 +2.000CO3-2 + log_k -17.12 # + delta_h -35.96 kJ/mol # + # Enthalpy of formation: -2324.5 kJ/mol 95ROB/HEM + + +Cd(cr) +Cd = +1.000Cd+2 +2.000e- + log_k 13.62 # + delta_h -75.92 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Cd(SeCn)2(cr) +Cd(SeCn)2 = +1.000Cd+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- + log_k -31.75 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CaO(cr) +CaO = +1.000Ca+2 -2.000H+ +1.000H2O + log_k 32.7 # + delta_h -193.91 kJ/mol # + # Enthalpy of formation: -634.92 kJ/mol 89COX/WAG + + +Cd5(PO4)3Cl(cr) +Cd5(PO4)3Cl = +5.000Cd+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- + log_k 12.67 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cd5(PO4)3OH(cr) +Cd5(PO4)3OH = +5.000Cd+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k 19.84 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cadmoselite +CdSe = +1.000Cd+2 -1.000H+ +1.000HSe- + log_k -18.68 # + delta_h 81.48 kJ/mol # + # Enthalpy of formation: -143.1 kJ/mol 05OLI/NOL + + +CdCl2:2.5H2O(s) +CdCl2:2.5H2O = +1.000Cd+2 +2.000Cl- +2.500H2O + log_k -1.9 # + delta_h 7.285 kJ/mol # + # Enthalpy of formation: -1131.94 kJ/mol 82WAG/EVA + + +CdCl2:H2O(cr) +CdCl2:H2O = +1.000Cd+2 +2.000Cl- +1.000H2O + log_k -1.69 # + delta_h -7.47 kJ/mol # + # Enthalpy of formation: -688.44 kJ/mol 82WAG/EVA + + +CdSiO3(cr) +CdSiO3 = +1.000Cd+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 7.79 # + delta_h -62.194 kJ/mol # + # Enthalpy of formation: -1189.09 kJ/mol 77BAR/KNA + + +CdCl2(s) +CdCl2 = +1.000Cd+2 +2.000Cl- + log_k -0.66 # + delta_h -18.58 kJ/mol # + # Enthalpy of formation: -391.5 kJ/mol 74NAU/RYZ + + +Stilleite +ZnSe = +1.000Zn+2 -1.000H+ +1.000HSe- + log_k -12.05 # + delta_h 36.91 kJ/mol # + # Enthalpy of formation: -176 kJ/mol 05OLI/NOL + + +NiCl2:2H2O(s) +NiCl2:2H2O = +1.000Ni+2 +2.000Cl- +2.000H2O + log_k 4.92 # + delta_h -47.461 kJ/mol # + # Enthalpy of formation: -913.371 kJ/mol + + +Bunsenite +NiO = +1.000Ni+2 -2.000H+ +1.000H2O + log_k 12.48 # + delta_h -101.142 kJ/mol # + # Enthalpy of formation: -239.7 kJ/mol 05GAM/BUG + + +Ni2(Pyrophos)(cr) +Ni2(Pyrophos) = +2.000Ni+2 +1.000Pyrophos-4 + log_k -9.82 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Millerite +NiS = +1.000Ni+2 -1.000H+ +1.000HS- + log_k -10.13 # + delta_h 22.688 kJ/mol # + # Enthalpy of formation: -94 kJ/mol 05GAM/BUG + + +Ni(CO3):5.5H2O(cr) +Ni(CO3):5.5H2O = +1.000Ni+2 +1.000CO3-2 +5.500H2O + log_k -7.52 # + delta_h 10.685 kJ/mol # + # Enthalpy of formation: -2312.992 kJ/mol 05GAM/BUG + + +Ni3(AsO3)2(s) +Ni3(AsO3)2 = +3.000Ni+2 +4.000H+ +4.000e- +2.000AsO4-3 -2.000H2O + log_k -51.48 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ni3(AsO4)2:8H2O(s) +Ni3(AsO4)2:8H2O = +3.000Ni+2 +2.000AsO4-3 +8.000H2O + log_k -28.1 #05GAM/BUG + delta_h -48.956 kJ/mol # + # Enthalpy of formation: -4179 kJ/mol 05GAM/BUG + + +Ni(IO3)2(beta) +Ni(IO3)2 = +1.000Ni+2 +2.000IO3- + log_k -4.43 # + delta_h -7.3 kJ/mol #05GAM/BUG + # Enthalpy of formation: -487.112 kJ/mol + + +Ni(IO3)2:2H2O(cr) +Ni(IO3)2:2H2O = +1.000Ni+2 +2.000IO3- +2.000H2O + log_k -5.14 # + delta_h 21.6 kJ/mol #05GAM/BUG + # Enthalpy of formation: -1087.672 kJ/mol + + +NiSe2(cr) +NiSe2 = +1.000Ni+2 -2.000H+ -2.000e- +2.000HSe- + log_k -26.9 # + delta_h 89.088 kJ/mol # + # Enthalpy of formation: -115.5 kJ/mol 05OLI/NOL + + +Ni0.88Se(cr) +Ni0.88Se = +0.880Ni+2 -1.000H+ -0.240e- +1.000HSe- + log_k -12.76 # + delta_h 35.689 kJ/mol # + # Enthalpy of formation: -69.8 kJ/mol 05OLI/NOL + + +Minium +Pb3O4 = +3.000Pb+2 -8.000H+ -2.000e- +4.000H2O + log_k 73.53 # + delta_h -421.874 kJ/mol # + # Enthalpy of formation: -718.686 kJ/mol + + +CoF2(s) +CoF2 = +1.000Co+2 +2.000F- + log_k -1.39 # + delta_h -56.77 kJ/mol # + # Enthalpy of formation: -671.53 kJ/mol 98CHA + + +CoCl2(s) +CoCl2 = +1.000Co+2 +2.000Cl- + log_k 8.47 # + delta_h -79.22 kJ/mol # + # Enthalpy of formation: -312.54 kJ/mol 98CHA + + +CoCl2:6H2O(s) +CoCl2:6H2O = +1.000Co+2 +2.000Cl- +6.000H2O + log_k 2.54 #97MAR/SMI + delta_h 8.06 kJ/mol #97MAR/SMI + # Enthalpy of formation: -2114.8 kJ/mol + + +Co(FeO2)2(alpha) +Co(FeO2)2 = +2.000Fe+3 +1.000Co+2 -8.000H+ +4.000H2O + log_k 0.77 # + delta_h -159.2 kJ/mol # + # Enthalpy of formation: -1139.72 kJ/mol 74NAU/RYZ + + +Ag3(PO4)(s) +Ag3(PO4) = +3.000Ag+ -2.000H+ +1.000H2(PO4)- + log_k 2.01 #03BÖT in 76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ag2(SO4)(s) +Ag2(SO4) = +2.000Ag+ +1.000SO4-2 + log_k -5.01 # + delta_h 18.162 kJ/mol # + # Enthalpy of formation: -715.922 kJ/mol + + +Ag(s) +Ag = +1.000Ag+ +1.000e- + log_k -13.51 # + delta_h 105.79 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 95SIL/BID + + +Ag2Se(alfa) +Ag2Se = +2.000Ag+ -1.000H+ +1.000HSe- + log_k -42.85 # + delta_h 266.009 kJ/mol # + # Enthalpy of formation: -40.129 kJ/mol + + +Corundum +Al2O3 = +2.000Al+3 -6.000H+ +3.000H2O + log_k 18.3 # + delta_h -258.59 kJ/mol # + # Enthalpy of formation: -1675.7 kJ/mol 89COX/WAG + + +Boehmite +AlO(OH) = +1.000Al+3 -3.000H+ +2.000H2O + log_k 7.62 # + delta_h -113.66 kJ/mol # + # Enthalpy of formation: -996.4 kJ/mol 95ROB/HEM + + +Diaspore +AlO(OH) = +1.000Al+3 -3.000H+ +2.000H2O + log_k 6.86 # + delta_h -108.76 kJ/mol # + # Enthalpy of formation: -1001.3 kJ/mol 95ROB/HEM + + +Dickite +Al2Si2O5(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k 9.39 # + delta_h -185.218 kJ/mol # + # Enthalpy of formation: -4099.8 kJ/mol 03FIA/MAJ + + +Halloysite +Al2Si2O5(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k 10.32 # + delta_h -192.418 kJ/mol # + # Enthalpy of formation: -4092.6 kJ/mol 99DEL/NAV + + +Pyrophillite +Al2Si4O10(OH)2 = +2.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k -0.44 # + delta_h -138.257 kJ/mol # + # Enthalpy of formation: -5640 kJ/mol 95ROB/HEM + + +UO2(CO3)3Mg2:18H2O(s) +UO2(CO3)3Mg2:18H2O = +2.000Mg+2 +1.000UO2+2 +3.000CO3-2 +18.000H2O + log_k -29.01 # + delta_h 40.57 kJ/mol # + # Enthalpy of formation: -9164.2 kJ/mol 99FAN/ROD + + +Microcline +KAlSi3O8 = +1.000K+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k 0.05 # + delta_h -56.463 kJ/mol # + # Enthalpy of formation: -3974.34 kJ/mol 00ARN/STE + + +Al(s) +Al = +1.000Al+3 +3.000e- + log_k 85.43 # + delta_h -538.4 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 95POK/HEL + + +Cs2O(s) +Cs2O = +2.000Cs+ -2.000H+ +1.000H2O + log_k 89.68 # + delta_h -456.1 kJ/mol # + # Enthalpy of formation: -345.73 kJ/mol + + +Cs(s) +Cs = +1.000Cs+ +1.000e- + log_k 51.06 # + delta_h -258 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +Periclase +MgO = +1.000Mg+2 -2.000H+ +1.000H2O + log_k 21.58 # + delta_h -151.23 kJ/mol # + # Enthalpy of formation: -601.6 kJ/mol 89COX/WAG + + +CsBr(cr) +CsBr = +1.000Cs+ +1.000Br- + log_k 0.72 # + delta_h 26.19 kJ/mol # + # Enthalpy of formation: -405.6 kJ/mol 01LEM/FUG + + +NpO2(NH4)4(CO3)3(s) +NpO2(NH4)4(CO3)3 = +1.000NpO2+2 +4.000H+ +3.000CO3-2 +4.000NH3 + log_k -26.81 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +K4NpO2(CO3)3(s) +K4NpO2(CO3)3 = +4.000K+ +1.000NpO2+2 +3.000CO3-2 + log_k -26.4 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +TcO2:1.63H2O(s) +TcO2:1.63H2O = +1.000TcO(OH)2 +0.630H2O + log_k -8.4 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +TcCO3(OH)2(s) +TcCO3(OH)2 = +1.000TcO(OH)2 +2.000H+ +1.000CO3-2 -1.000H2O + log_k -19.26 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Tc(cr) +Tc = +1.000TcO(OH)2 +4.000H+ +4.000e- -3.000H2O + log_k -25.08 # + delta_h 108.17 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 99RAR/RAN + + +Eu(cr) +Eu = +1.000Eu+3 +3.000e- + log_k 100.64 # + delta_h -605.331 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +Eu(OH)3(am) +Eu(OH)3 = +1.000Eu+3 -3.000H+ +3.000H2O + log_k 17.6 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuO(s) +EuO = +1.000Eu+3 -2.000H+ +1.000e- +1.000H2O + log_k 44.77 # + delta_h -299.121 kJ/mol # + # Enthalpy of formation: -592.04 kJ/mol + + +Eu2O3(cubic) +Eu2O3 = +2.000Eu+3 -6.000H+ +3.000H2O + log_k 52.4 #95SPA/BRU + delta_h -405.453 kJ/mol # + # Enthalpy of formation: -1662.7 kJ/mol 82WAG/EVA + + +Eu3O4(s) +Eu3O4 = +3.000Eu+3 -8.000H+ +1.000e- +4.000H2O + log_k 93.02 # + delta_h -689.314 kJ/mol # + # Enthalpy of formation: -2270 kJ/mol + + +Eu(OH)3(cr) +Eu(OH)3 = +1.000Eu+3 -3.000H+ +3.000H2O + log_k 15.46 #98DIA/RAG + delta_h -127.542 kJ/mol # + # Enthalpy of formation: -1335.279 kJ/mol + + +EuCl3(s) +EuCl3 = +1.000Eu+3 +3.000Cl- + log_k 19.72 #96FAL/REA + delta_h -170.571 kJ/mol # + # Enthalpy of formation: -936 kJ/mol 82WAG/EVA + + +EuCl3:6H2O(s) +EuCl3:6H2O = +1.000Eu+3 +3.000Cl- +6.000H2O + log_k 5.2 #95SPA/BRU + delta_h -41.414 kJ/mol # + # Enthalpy of formation: -2780.137 kJ/mol + + +EuOCl(s) +EuOCl = +1.000Eu+3 -2.000H+ +1.000Cl- +1.000H2O + log_k 15.81 #95SPA/BRU + delta_h -154.741 kJ/mol # + # Enthalpy of formation: -903.5 kJ/mol + + +EuCl(OH)2(s) +EuCl(OH)2 = +1.000Eu+3 -2.000H+ +1.000Cl- +2.000H2O + log_k 9.13 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuF3(s) +EuF3 = +1.000Eu+3 +3.000F- + log_k -18.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuBr3(s) +EuBr3 = +1.000Eu+3 +3.000Br- + log_k 30.19 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuF3:0.5H2O(s) +EuF3:0.5H2O = +1.000Eu+3 +3.000F- +0.500H2O + log_k -17.2 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuCl2(s) +EuCl2 = +1.000Eu+3 +1.000e- +2.000Cl- + log_k 11.22 #95SPA/BRU + delta_h -115.491 kJ/mol # + # Enthalpy of formation: -824 kJ/mol 82WAG/EVA + + +EuSO4(s) +EuSO4 = +1.000Eu+3 +1.000e- +1.000SO4-2 + log_k -2.52 #95SPA/BRU + delta_h -92.864 kJ/mol # + # Enthalpy of formation: -1421.807 kJ/mol + + +Eu(NO3)3:6H2O(s) +Eu(NO3)3:6H2O = +1.000Eu+3 +3.000NO3- +6.000H2O + log_k 1.84 #95SPA/BRU + delta_h 16.839 kJ/mol # + # Enthalpy of formation: -2957.7 kJ/mol 82WAG/EVA + + +Eu(PO4):xH2O(s) +Eu(PO4) = +1.000Eu+3 -2.000H+ +1.000H2(PO4)- + log_k -4.84 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Eu(CO3)(OH):0.5H2O(s) +Eu(CO3)(OH):0.5H2O = +1.000Eu+3 -1.000H+ +1.000CO3-2 +1.500H2O + log_k -7.8 #95SPA/BRU + delta_h -55.906 kJ/mol # + # Enthalpy of formation: -1653.4 kJ/mol 05ROR/FUG + + +Eu(CO3)(OH)(cr) +Eu(CO3)(OH) = +1.000Eu+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -9.63 # + delta_h -43.391 kJ/mol # + # Enthalpy of formation: -1523 kJ/mol 05ROR/FUG + + +EuPO4:H2O(cr) +EuPO4:H2O = +1.000Eu+3 -2.000H+ +1.000H2(PO4)- +1.000H2O + log_k -6.44 #97LIU/BYR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Eu2(SO4)3:8H2O(s) +Eu2(SO4)3:8H2O = +2.000Eu+3 +3.000SO4-2 +8.000H2O + log_k -10.2 #95SPA/BRU + delta_h -90.974 kJ/mol # + # Enthalpy of formation: -6134.348 kJ/mol + + +Eu2O3(monoclinic) +Eu2O3 = +2.000Eu+3 -6.000H+ +3.000H2O + log_k 53.47 # + delta_h -418.514 kJ/mol # + # Enthalpy of formation: -1649.638 kJ/mol + + +Mg(SeO3):6H2O(s) +Mg(SeO3):6H2O = +1.000Mg+2 +1.000SeO3-2 +6.000H2O + log_k -5.82 #05OLI/NOL + delta_h 18.07 kJ/mol # + # Enthalpy of formation: -2707.21 kJ/mol 05OLI/NOL + + +Magnesite(syn) +Mg(CO3) = +1.000Mg+2 +1.000CO3-2 + log_k -8.1 # + delta_h -28.93 kJ/mol # + # Enthalpy of formation: -1113.3 kJ/mol 95ROB/HEM + + +Nesquehonite +Mg(CO3):3H2O = +1.000Mg+2 +1.000CO3-2 +3.000H2O + log_k -5.1 # + delta_h -22.42 kJ/mol # + # Enthalpy of formation: -1977.3 kJ/mol 73ROB/HEM + + +Lansfordite +Mg(CO3):5H2O = +1.000Mg+2 +1.000CO3-2 +5.000H2O + log_k -5.04 # + delta_h 2.89 kJ/mol # + # Enthalpy of formation: -2574.27 kJ/mol 99KON/KON + + +Mg5(CO3)4(OH)2:4H2O(s) +Mg5(CO3)4(OH)2:4H2O = +5.000Mg+2 -2.000H+ +4.000CO3-2 +6.000H2O + log_k -10.31 # + delta_h -234.9 kJ/mol # + # Enthalpy of formation: -6516 kJ/mol 73ROB/HEM + + +Artinite +Mg2(CO3)(OH)2:3H2O = +2.000Mg+2 -2.000H+ +1.000CO3-2 +5.000H2O + log_k 9.81 # + delta_h -117.78 kJ/mol # + # Enthalpy of formation: -2920.6 kJ/mol 73HEM/ROB + + +CsCl(cr) +CsCl = +1.000Cs+ +1.000Cl- + log_k 1.55 # + delta_h 17.23 kJ/mol # + # Enthalpy of formation: -442.31 kJ/mol 01LEM/FUG + + +Sn(cr) +Sn = +1.000Sn+2 +2.000e- + log_k 4.84 # + delta_h -8.9 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Sn(OH)Cl(s) +Sn(OH)Cl = +1.000Sn+2 -1.000H+ +1.000Cl- +1.000H2O + log_k -2.42 #30RAN/MUR recalculated in 99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SnSe2(s) +SnSe2 = +1.000Sn+2 -2.000H+ -2.000e- +2.000HSe- + log_k -30.75 # + delta_h 134.6 kJ/mol # + # Enthalpy of formation: -114.9 kJ/mol 05OLI/NOL + + +Cassiterite +SnO2 = +1.000Sn+4 -4.000H+ +2.000H2O + log_k -7.51 # + delta_h 36.47 kJ/mol # + # Enthalpy of formation: -577.63 kJ/mol 89COX/WAG + + +CaSn(OH)6(s) +CaSn(OH)6 = +1.000Ca+2 +1.000Sn+4 -6.000H+ +6.000H2O + log_k 8.49 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sr(SeO4)(s) +Sr(SeO4) = +1.000Sr+2 +1.000SeO4-2 + log_k -4.35 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 kJ/mol # + # Enthalpy of formation: -1132.559 kJ/mol + + +Th(cr) +Th = +1.000Th+4 +4.000e- + log_k 123.47 # + delta_h -768.7 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 09RAN/FUG + + +SrO(cr) +SrO = +1.000Sr+2 -2.000H+ +1.000H2O + log_k 41.98 # + delta_h -244.69 kJ/mol # + # Enthalpy of formation: -592.04 kJ/mol 98CHA + + +Sr(NO3)2:4H2O(s) +Sr(NO3)2:4H2O = +1.000Sr+2 +2.000NO3- +4.000H2O + log_k -0.87 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SrS(s) +SrS = +1.000Sr+2 -1.000H+ +1.000HS- + log_k 14.68 # + delta_h -93.57 kJ/mol # + # Enthalpy of formation: -473.63 kJ/mol 82WAG/EVA + + +SrBr2:6H2O(s) +SrBr2:6H2O = +1.000Sr+2 +2.000Br- +6.000H2O + log_k 2.82 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SrBr2:H2O(s) +SrBr2:H2O = +1.000Sr+2 +2.000Br- +1.000H2O + log_k 8.8 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SrBr2(s) +SrBr2 = +1.000Sr+2 +2.000Br- + log_k 12.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SrCl2:2H2O(s) +SrCl2:2H2O = +1.000Sr+2 +2.000Cl- +2.000H2O + log_k 3.47 # + delta_h -18.72 kJ/mol # + # Enthalpy of formation: -1438 kJ/mol 82WAG/EVA + + +ThO2(mcr) +ThO2 = +1.000Th+4 -4.000H+ +2.000H2O + log_k 3 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2(Ox):3H2O(s) +UO2(Ox):3H2O = +1.000UO2+2 +1.000Ox-2 +3.000H2O + log_k -8.93 #05HUM/AND + delta_h -5.15 kJ/mol # + # Enthalpy of formation: -2702 kJ/mol 05HUM/AND + + +Uranophane +Ca(UO2)2(SiO3OH)2:5H2O = +1.000Ca+2 +2.000UO2+2 -6.000H+ +2.000H4(SiO4) +5.000H2O + log_k 9.42 #92NGU/SIL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Soddyite(synt1) +(UO2)2SiO4:2H2O = +2.000UO2+2 -4.000H+ +1.000H4(SiO4) +2.000H2O + log_k 3.9 #97PER/CAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Soddyite(synt2) +(UO2)2SiO4:2H2O = +2.000UO2+2 -4.000H+ +1.000H4(SiO4) +2.000H2O + log_k 6.43 #07GOR/MAZ + delta_h -25.454 kJ/mol # + # Enthalpy of formation: -4045.4 kJ/mol 07GOR/MAZ + + +(UO2)3(PO4)2(cr) +(UO2)3(PO4)2 = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- + log_k 2.8 # + delta_h -170.9 kJ/mol # + # Enthalpy of formation: -5491.3 kJ/mol 92GRE/FUG + + +Bassetite +Fe(UO2)2(PO4)2 = +1.000Fe+2 +2.000UO2+2 -4.000H+ +2.000H2(PO4)- + log_k -1.07 #65MUT/HIR + delta_h -36.464 kJ/mol # + # Enthalpy of formation: -8996.928 kJ/mol + + +Becquerelite(syn) +Ca(UO2)6O4(OH)6:8H2O = +1.000Ca+2 +6.000UO2+2 -14.000H+ +18.000H2O + log_k 40.5 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Becquerelite(nat) +Ca(UO2)6O4(OH)6:8H2O = +1.000Ca+2 +6.000UO2+2 -14.000H+ +18.000H2O + log_k 29 #97CAS/BRU + delta_h -378.31 kJ/mol # + # Enthalpy of formation: -11423.63 kJ/mol 99FAN/ROD + + +UO4Ba(s) +UO4Ba = +1.000Ba+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k 17.64 # + delta_h -131.66 kJ/mol # + # Enthalpy of formation: -1993.8 kJ/mol 92GRE/FUG + + +CaU2O7:3H2O(cr) +CaU2O7:3H2O = +1.000Ca+2 +2.000UO2+2 -6.000H+ +6.000H2O + log_k 23.4 #05ALT/NEC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +PuO2:2H2O(am) +PuO2:2H2O = +1.000Pu+4 -4.000H+ +4.000H2O + log_k -2.37 #03GUI/FAN + delta_h -58.548 kJ/mol # + # Enthalpy of formation: -1624.667 kJ/mol + + +Pu(OH)4(am) +Pu(OH)4 = +1.000Pu+4 -4.000H+ +4.000H2O + log_k -0.8 #89LEM/GAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pu(cr) +Pu = +1.000Pu+3 +3.000e- + log_k 101.43 # + delta_h -591.79 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 01LEM/FUG + + +U(cr) +U = +1.000U+4 +4.000e- + log_k 92.83 # + delta_h -591.2 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +UO2:2H2O(am) +UO2:2H2O = +1.000U+4 -4.000H+ +4.000H2O + log_k 1.5 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2.25(s) +UO2.25 = +1.000U+4 -4.500H+ -0.500e- +2.250H2O + log_k -1 # + delta_h -106.318 kJ/mol # + # Enthalpy of formation: -1128 kJ/mol 92GRE/FUG + + +UO2.34(beta) +UO2.34 = +1.000U+4 -4.680H+ -0.680e- +2.340H2O + log_k 0.63 # + delta_h -117.127 kJ/mol # + # Enthalpy of formation: -1141 kJ/mol 03GUI/FAN + + +UO2.67(s) +UO2.67 = +1.000U+4 -5.340H+ -1.340e- +2.670H2O + log_k 6.85 # + delta_h -161.823 kJ/mol # + # Enthalpy of formation: -1191.6 kJ/mol 92GRE/FUG + + +Coffinite(am) +U(SiO4) = +1.000U+4 -4.000H+ +1.000H4(SiO4) + log_k -1.5 #Estimation based on NEA Guidelines + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +PuO2(coll) +PuO2 = +1.000Pu+4 +2.000H2O -4.000H+ + log_k 0.2 #07NEC/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SeU(cr) +SeU = +1.000U+4 -1.000H+ +2.000e- +1.000HSe- + log_k 37.34 # + delta_h -304.9 kJ/mol # + # Enthalpy of formation: -272 kJ/mol 05OLI/NOL + + +UO3Na(s) +UO3Na = +1.000Na+ +1.000UO2+ -2.000H+ +1.000H2O + log_k 8.34 # + delta_h -56.397 kJ/mol # + # Enthalpy of formation: -1494.9 kJ/mol 92GRE/FUG + + +UO4Na3(cr) +UO4Na3 = +3.000Na+ +1.000UO2+ -4.000H+ +2.000H2O + log_k 56.28 # + delta_h -293.807 kJ/mol # + # Enthalpy of formation: -2024 kJ/mol 92GRE/FUG + + +Np(cr) +Np = +1.000Np+3 +3.000e- + log_k 89.85 # + delta_h -527.184 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 01LEM/FUG + + +NpO2OH(am,aged) +NpO2OH = +1.000NpO2+ -1.000H+ +1.000H2O + log_k 4.7 #01LEM/FUG + delta_h -41.111 kJ/mol # + # Enthalpy of formation: -1222.9 kJ/mol 01LEM/FUG + + +NpO2OH(am,fresh) +NpO2OH = +1.000NpO2+ -1.000H+ +1.000H2O + log_k 5.3 #01LEM/FUG + delta_h -41.111 kJ/mol # + # Enthalpy of formation: -1222.9 kJ/mol 01LEM/FUG + + +Np2O5(cr) +Np2O5 = +2.000NpO2+ -2.000H+ +1.000H2O + log_k 3.7 # + delta_h -79.492 kJ/mol # + # Enthalpy of formation: -2162.7 kJ/mol 01LEM/FUG + + +NpO3:H2O(cr) +NpO3:H2O = +1.000NpO2+2 -2.000H+ +2.000H2O + log_k 5.47 #01LEM/FUG + delta_h -52.24 kJ/mol # + # Enthalpy of formation: -1380.153 kJ/mol + + +Sm(cr) +Sm = +1.000Sm+3 +3.000e- + log_k 116.62 # + delta_h -691.199 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 79ROB/HEM + + +Sm2O3(s) +Sm2O3 = +2.000Sm+3 -6.000H+ +3.000H2O + log_k 43.11 # + delta_h -355.039 kJ/mol # + # Enthalpy of formation: -1884.849 kJ/mol + + +SmCl3:6H2O(s) +SmCl3:6H2O = +1.000Sm+3 +3.000Cl- +6.000H2O + log_k 4.8 #96FAL/REA + delta_h -38.311 kJ/mol # + # Enthalpy of formation: -2869.108 kJ/mol + + +SmF3:0.5H2O(s) +SmF3:0.5H2O = +1.000Sm+3 +3.000F- +0.500H2O + log_k -17.5 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SmOHCO3:0.5H2O(cr) +SmOHCO3:0.5H2O = +1.000Sm+3 -1.000H+ +1.000CO3-2 +1.500H2O + log_k -7.31 # + delta_h -51.074 kJ/mol # + # Enthalpy of formation: -1744.1 kJ/mol 05ROR/FUG + + +SmOHCO3(cr) +SmOHCO3 = +1.000Sm+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -10.23 # + delta_h -38.859 kJ/mol # + # Enthalpy of formation: -1613.4 kJ/mol 05ROR/FUG + + +Sm2(SO4)3(s) +Sm2(SO4)3 = +2.000Sm+3 +3.000SO4-2 + log_k -9.8 #95SPA/BRU + delta_h -211.318 kJ/mol # + # Enthalpy of formation: -3899.1 kJ/mol 82WAG/EVA + + +P(cr) +P = +6.000H+ +5.000e- +1.000H2(PO4)- -4.000H2O + log_k 33.04 # + delta_h -159.28 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Cd(SO4):2.67H2O(cr) +Cd(SO4):2.67H2O = +1.000Cd+2 +1.000SO4-2 +2.670H2O + log_k -1.55 # + delta_h -20.126 kJ/mol # + # Enthalpy of formation: -1728.3 kJ/mol 89COX/WAG + + +SmPO4:H2O(cr) +SmPO4:H2O = +1.000Sm+3 -2.000H+ +1.000H2(PO4)- +1.000H2O + log_k -6.67 #97LIU/BYR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SmPO4:H2O(am) +SmPO4:H2O = +1.000Sm+3 -2.000H+ +1.000H2(PO4)- +1.000H2O + log_k -5 #05CET/WOO + delta_h -26.48 kJ/mol # + # Enthalpy of formation: -2253.149 kJ/mol 05CET/WOO + + +Sm(OH)3(am) +Sm(OH)3 = +1.000Sm+3 -3.000H+ +3.000H2O + log_k 17.85 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2(CO3)3Na4(cr) +UO2(CO3)3Na4 = +4.000Na+ +1.000UO2+2 +3.000CO3-2 + log_k -27.18 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Na(TcO4):4H2O(s) +Na(TcO4):4H2O = +1.000Na+ +1.000TcO4- +4.000H2O + log_k 0.79 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +PdS(s) +PdS = -1.000H+ +1.000Pd+2 +1.000HS- + log_k -46.86 # + delta_h 244.293 kJ/mol # + # Enthalpy of formation: -70.71 kJ/mol 74MIL + + +Pd(cr) +Pd = +1.000Pd+2 +2.000e- + log_k -33.03 #43TEM/WAT + delta_h 189.883 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Am(cr) +Am = +1.000Am+3 +3.000e- + log_k 104.89 # + delta_h -616.7 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 95SIL/BID + + +Am(CO3)(OH)(am) +Am(CO3)(OH) = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.000H2O + log_k -6.2 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Am(CO3)(OH)(cr) +Am(CO3)(OH) = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.000H2O + log_k -11.51 # + delta_h -25.26 kJ/mol # + # Enthalpy of formation: -1552.5 kJ/mol 05ROR/FUG + + +Ra(cr) +Ra = +1.000Ra+2 +2.000e- + log_k 98.44 # + delta_h -528.025 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +Ra(NO3)2(s) +Ra(NO3)2 = +1.000Ra+2 +2.000NO3- + log_k -2.21 # + delta_h 49.98 kJ/mol # + # Enthalpy of formation: -991.706 kJ/mol + + +Ra(SO4)(s) +Ra(SO4) = +1.000Ra+2 +1.000SO4-2 + log_k -10.26 #99SCH, 85LAN/RIE + delta_h 38.91 kJ/mol # + # Enthalpy of formation: -1476.275 kJ/mol + + +RaCl2:2H2O(s) +RaCl2:2H2O = +1.000Ra+2 +2.000Cl- +2.000H2O + log_k -0.73 # + delta_h 32.22 kJ/mol # + # Enthalpy of formation: -1466.065 kJ/mol + + +Ho(cr) +Ho = +1.000Ho+3 +3.000e- + log_k 118.31 # + delta_h -707.042 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +HoCl3:6H2O(s) +HoCl3:6H2O = +1.000Ho+3 +3.000Cl- +6.000H2O + log_k 5.39 #95SPA/BRU + delta_h -43.855 kJ/mol # + # Enthalpy of formation: -2879.407 kJ/mol + + +HoF3:0.5H2O(s) +HoF3:0.5H2O = +1.000Ho+3 +3.000F- +0.500H2O + log_k -16.4 #95SPA/BRU + delta_h -149.007 kJ/mol # + # Enthalpy of formation: -1707 kJ/mol 82WAG/EVA + + +Ho(OH)3(s) +Ho(OH)3 = -3.000H+ +1.000Ho+3 +3.000H2O + log_k 15.43 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ho(PO4):xH2O(s) +Ho(PO4) = -2.000H+ +1.000Ho+3 +1.000H2(PO4)- + log_k -4.64 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ho2O3(s) +Ho2O3 = -6.000H+ +2.000Ho+3 +3.000H2O + log_k 47.41 # + delta_h -390.718 kJ/mol # + # Enthalpy of formation: -1880.856 kJ/mol + + +Ho(OH)3(am) +Ho(OH)3 = -3.000H+ +1.000Ho+3 +3.000H2O + log_k 17.48 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +HoPO4:H2O(cr) +HoPO4:H2O = -2.000H+ +1.000Ho+3 +1.000H2(PO4)- +1.000H2O + log_k -5.56 #97LIU/BYR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +AmO2OH(am) +AmO2OH = -1.000H+ +1.000AmO2+ +1.000H2O + log_k 5.3 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ferrosilite +FeSiO3 = +1.000Fe+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 32.71 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pyrrhotite +Fe0.87S = +0.870Fe+2 -1.000H+ +1.000HS- -0.260e- + log_k -5.59 # + delta_h 2.45 kJ/mol # + # Enthalpy of formation: -97.5 kJ/mol 95ROB/HEM + + +Nb2O5(s) +Nb2O5 = +2.000H+ +2.000Nb(OH)6- -7.000H2O + log_k -28.38 #97PEI/NGU + delta_h 52.4 kJ/mol #97PEI/NGU + # Enthalpy of formation: -1902.92 kJ/mol + + +Nb(cr) +Nb = +6.000H+ +1.000Nb(OH)6- +5.000e- -6.000H2O + log_k 41.82 # + delta_h -210.685 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +NaNbO3(s) +NaNbO3 = +1.000Na+ +1.000Nb(OH)6- -3.000H2O + log_k -3.66 # + delta_h 7.504 kJ/mol # + # Enthalpy of formation: -1316.013 kJ/mol + + +Rhodochrosite +Mn(CO3) = +1.000Mn+2 +1.000CO3-2 + log_k -11.13 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + delta_h -5.899 kJ/mol # + # Enthalpy of formation: -890.081 kJ/mol + + +PbI2(cr) +PbI2 = +1.000Pb+2 +2.000I- + log_k -8.05 # + delta_h 62.801 kJ/mol # + # Enthalpy of formation: -175.441 kJ/mol + + +Ba(SeO4)(cr) +Ba(SeO4) = +1.000Ba+2 +1.000SeO4-2 + log_k -7.56 #05OLI/NOL + delta_h 5.7 kJ/mol # + # Enthalpy of formation: -1144 kJ/mol 05OLI/NOL + + +Ho2(CO3)3(cr) +Ho2(CO3)3 = +2.000Ho+3 +3.000CO3-2 + log_k -33.8 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +BaCl2(cr) +BaCl2 = +1.000Ba+2 +2.000Cl- + log_k 2.3 # + delta_h -13.76 kJ/mol # + # Enthalpy of formation: -855.2 kJ/mol 95SIL/BID + + +BaO(cr) +BaO = +1.000Ba+2 -2.000H+ +1.000H2O + log_k 48.07 # + delta_h -272.53 kJ/mol # + # Enthalpy of formation: -548.1 kJ/mol 95SIL/BID + + +C(cr) +C = +6.000H+ +4.000e- +1.000CO3-2 -3.000H2O + log_k -32.15 # + delta_h 182.26 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +S(cr) +S = +8.000H+ +6.000e- +1.000SO4-2 -4.000H2O + log_k -35.84 # + delta_h 233.98 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Si(cr) +Si = +4.000H+ +4.000e- +1.000H4(SiO4) -4.000H2O + log_k 63.19 # + delta_h -317.874 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Cristobalite +SiO2 = +1.000H4(SiO4) -2.000H2O + log_k -3.16 # + delta_h 16.5 kJ/mol # + # Enthalpy of formation: -906.034 kJ/mol 04FAB/SAX + + +H3Cit:H2O(cr) +H3Cit:H2O = +3.000H+ +1.000Cit-3 +1.000H2O + log_k -12.94 #05HUM/AND + delta_h 32.71 kJ/mol # + # Enthalpy of formation: -1838.46 kJ/mol + + +ZrBr4(cr) +ZrBr4 = +4.000Br- +1.000Zr+4 + log_k 38.52 # + delta_h -334.64 kJ/mol # + # Enthalpy of formation: -759.5 kJ/mol 05BRO/CUR + + +ZrI4(cr) +ZrI4 = +4.000I- +1.000Zr+4 + log_k 44.59 # + delta_h -346.72 kJ/mol # + # Enthalpy of formation: -488.9 kJ/mol 05BRO/CUR + + +AmCl6Cs2Na(cr) +AmCl6Cs2Na = +1.000Na+ +2.000Cs+ +1.000Am+3 +6.000Cl- + log_k 12.56 # + delta_h -59.72 kJ/mol # + # Enthalpy of formation: -2315.8 kJ/mol 03GUI/FAN + + +HfO2(am) +HfO2 = -4.000H+ +1.000Hf+4 +2.000H2O + log_k 0.9 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: -1101.7 kJ/mol 98KAR/CHE + + +HfO2(cr) +HfO2 = -4.000H+ +1.000Hf+4 +2.000H2O + log_k -5.6 # + #delta_h kJ/mol # + # Enthalpy of formation: -1117.63 kJ/mol 75KOR/USH + + +Hf(HPO4)2:H2O(s) +Hf(HPO4)2:H2O = -2.000H+ +2.000H2(PO4)- +1.000Hf+4 +1.000H2O + log_k -21.05 #25HEV/KIM recalculated + #delta_h kJ/mol # + # Enthalpy of formation: -3481.6 kJ/mol 97KAR/CHE + + +Sb(cr) +Sb = +3.000H+ +3.000e- +1.000Sb(OH)3 -3.000H2O + log_k -11.67 # + delta_h 83.6 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Valentinite +Sb2O3 = +2.000Sb(OH)3 -3.000H2O + log_k -8.48 #52GAY/GAY in 76BAE/MES + delta_h 18.5 kJ/mol # + # Enthalpy of formation: -708.77 kJ/mol 62MAH in 03ZOT/SHI + + +Stibnite +Sb2S3 = +3.000H+ +3.000HS- +2.000Sb(OH)3 -6.000H2O + log_k -56.03 # + delta_h 269.695 kJ/mol # + # Enthalpy of formation: -151.4 kJ/mol 95ROB/HEM + + +H4Edta(cr) +H4Edta = +4.000H+ +1.000Edta-4 + log_k -27.22 #05HUM/AND + delta_h 55 kJ/mol # + # Enthalpy of formation: -1759.8 kJ/mol + + +Ni(SO4):6H2O(s) +Ni(SO4):6H2O = +1.000Ni+2 +1.000SO4-2 +6.000H2O + log_k -2.25 #05GAM/BUG + delta_h 4.485 kJ/mol #05GAM/BUG + # Enthalpy of formation: -2683.817 kJ/mol + + +Ni(SO4)(cr) +Ni(SO4) = +1.000Ni+2 +1.000SO4-2 + log_k 4.75 #05GAM/BUG + delta_h -91.072 kJ/mol # + # Enthalpy of formation: -873.28 kJ/mol 05GAM/BUG + + +Ni(s) +Ni = +1.000Ni+2 +2.000e- + log_k 8.02 # + delta_h -55.012 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 05GAM/BUG + + +NiI2(s) +NiI2 = +1.000Ni+2 +2.000I- + log_k 9.61 # + delta_h -72.152 kJ/mol # + # Enthalpy of formation: -96.42 kJ/mol 05GAM/BUG + + +NiBr2(s) +NiBr2 = +1.000Ni+2 +2.000Br- + log_k 10.17 # + delta_h -84.332 kJ/mol # + # Enthalpy of formation: -213.5 kJ/mol 05GAM/BUG + + +Ni(BO2)2(s) +Ni(BO2)2 = +1.000Ni+2 +2.000B(OH)4- -4.000H2O + log_k -8.7 #92PEA/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +B2O3(am) +B2O3 = +2.000H+ +2.000B(OH)4- -5.000H2O + log_k -10.63 # + delta_h -6.711 kJ/mol # + # Enthalpy of formation: -1254.371 kJ/mol + + +B(cr) +B = +4.000H+ +3.000e- +1.000B(OH)4- -4.000H2O + log_k 35.93 # + delta_h -201.796 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +CaB4O7(s) +CaB4O7 = +1.000Ca+2 +2.000H+ +4.000B(OH)4- -9.000H2O + log_k -23.44 # + delta_h 9.373 kJ/mol # + # Enthalpy of formation: -3360.367 kJ/mol + + +B2O3(cr) +B2O3 = +2.000H+ +2.000B(OH)4- -5.000H2O + log_k -12.74 # + delta_h 12.418 kJ/mol # + # Enthalpy of formation: -1273.5 kJ/mol 01LEM/FUG + + +CaB2O4(s) +CaB2O4 = +1.000Ca+2 +2.000B(OH)4- -4.000H2O + log_k -2.18 # + delta_h -58.908 kJ/mol # + # Enthalpy of formation: -2031.004 kJ/mol + + +ZnB2O4(s) +ZnB2O4 = +1.000Zn+2 +2.000B(OH)4- -4.000H2O + log_k -10.19 #91BAL/NOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CdB2O4(s) +CdB2O4 = +1.000Cd+2 +2.000B(OH)4- -4.000H2O + log_k -8.64 #91BAL/NOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +PbB2O4(s) +PbB2O4 = +1.000Pb+2 +2.000B(OH)4- -4.000H2O + log_k -10.87 #91BAL/NOR + delta_h 2.761 kJ/mol #91BAL/NOR + # Enthalpy of formation: -1548.753 kJ/mol + + +Na2B4O7(cr) +Na2B4O7 = +2.000Na+ +2.000H+ +4.000B(OH)4- -9.000H2O + log_k -16.06 # + delta_h 2.534 kJ/mol # + # Enthalpy of formation: -3291.208 kJ/mol + + +Na2B4O7:10H2O(s) +Na2B4O7:10H2O = +2.000Na+ +2.000H+ +4.000B(OH)4- +1.000H2O + log_k -24.58 # + delta_h 141.721 kJ/mol # + # Enthalpy of formation: -6288.445 kJ/mol + + +Pb(SeO4)(s) +Pb(SeO4) = +1.000Pb+2 +1.000SeO4-2 + log_k -6.9 #05OLI/NOL + delta_h 4.72 kJ/mol #05OLI/NOL + # Enthalpy of formation: -607.3 kJ/mol + + +Mo(s) +Mo = +8.000H+ +6.000e- +1.000MoO4-2 -4.000H2O + log_k -19.58 # + delta_h 146.32 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +MoO2(s) +MoO2 = +4.000H+ +2.000e- +1.000MoO4-2 -2.000H2O + log_k -29.88 # + delta_h 162.517 kJ/mol # + # Enthalpy of formation: -587.857 kJ/mol + + +MoO3(s) +MoO3 = +2.000H+ +1.000MoO4-2 -1.000H2O + log_k -11.98 # + delta_h 34.001 kJ/mol # + # Enthalpy of formation: -745.171 kJ/mol + + +H2MoO4(s) +H2MoO4 = +2.000H+ +1.000MoO4-2 + log_k -13.17 # + delta_h 48.763 kJ/mol # + # Enthalpy of formation: -1045.763 kJ/mol + + +Mo3O8(s) +Mo3O8 = +8.000H+ +2.000e- +3.000MoO4-2 -4.000H2O + log_k -63.56 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MoS2(s) +MoS2 = +6.000H+ +2.000e- +2.000HS- +1.000MoO4-2 -4.000H2O + log_k -69.91 # + delta_h 385.515 kJ/mol # + # Enthalpy of formation: -271.795 kJ/mol + + +MoS3(s) +MoS3 = +5.000H+ +3.000HS- +1.000MoO4-2 -4.000H2O + log_k -68.07 # + delta_h 354.849 kJ/mol # + # Enthalpy of formation: -257.429 kJ/mol + + +Cs2MoO4(s) +Cs2MoO4 = +2.000Cs+ +1.000MoO4-2 + log_k 2.21 # + delta_h 1.581 kJ/mol # + # Enthalpy of formation: -1514.581 kJ/mol + + +Rb2MoO4(s) +Rb2MoO4 = +1.000MoO4-2 +2.000Rb+ + log_k 3.1 # + delta_h -5.391 kJ/mol # + # Enthalpy of formation: -1493.849 kJ/mol + + +MgMoO4(s) +MgMoO4 = +1.000Mg+2 +1.000MoO4-2 + log_k -0.64 # + delta_h -62.967 kJ/mol # + # Enthalpy of formation: -1401.033 kJ/mol + + +CaMoO4(s) +CaMoO4 = +1.000Ca+2 +1.000MoO4-2 + log_k -7.9 # + delta_h 1.424 kJ/mol # + # Enthalpy of formation: -1541.424 kJ/mol + + +SrMoO4(s) +SrMoO4 = +1.000Sr+2 +1.000MoO4-2 + log_k -6.59 #54RAO in 74OHA/KEN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +BaMoO4(s) +BaMoO4 = +1.000Ba+2 +1.000MoO4-2 + log_k -7.83 # + delta_h 13.822 kJ/mol # + # Enthalpy of formation: -1545.622 kJ/mol + + +PbMoO4(s) +PbMoO4 = +1.000Pb+2 +1.000MoO4-2 + log_k -15.8 # + delta_h 55.795 kJ/mol # + # Enthalpy of formation: -1051.875 kJ/mol + + +FeMoO4(s) +FeMoO4 = +1.000Fe+2 +1.000MoO4-2 + log_k -8.35 # + delta_h -11.534 kJ/mol # + # Enthalpy of formation: -1075.466 kJ/mol + + +As(s) +As = +8.000H+ +5.000e- +1.000AsO4-3 -4.000H2O + log_k -52.59 # + delta_h 255.18 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +As2O5(s) +As2O5 = +6.000H+ +2.000AsO4-3 -3.000H2O + log_k -34.54 # + delta_h 6.08 kJ/mol # + # Enthalpy of formation: -924.87 kJ/mol 92GRE/FUG + + +Claudetite +As2O3 = +10.000H+ +4.000e- +2.000AsO4-3 -5.000H2O + log_k -81.39 # + delta_h 307.369 kJ/mol # + # Enthalpy of formation: -654.499 kJ/mol + + +Orpiment +As2S3 = +13.000H+ +4.000e- +3.000HS- +2.000AsO4-3 -8.000H2O + log_k -127.46 # + delta_h 552.683 kJ/mol # + # Enthalpy of formation: -91.223 kJ/mol + + +Realgar +AsS = +7.000H+ +3.000e- +1.000HS- +1.000AsO4-3 -4.000H2O + log_k -67.06 # + delta_h 310.286 kJ/mol # + # Enthalpy of formation: -71.406 kJ/mol + + +Ca(SeO3):H2O(s) +Ca(SeO3):H2O = +1.000Ca+2 +1.000SeO3-2 +1.000H2O + log_k -6.4 #05OLI/NOL + delta_h -11.19 kJ/mol # + # Enthalpy of formation: -1324.8 kJ/mol 05OLI/NOL + + +Cu(SeO3):2H2O(s) +Cu(SeO3):2H2O = +1.000Cu+2 +1.000SeO3-2 +2.000H2O + log_k -9.5 #Average value from 56CHU and 93SLA/POP in 05OLI/NOL + delta_h -15.32 kJ/mol # + # Enthalpy of formation: -998.6 kJ/mol 05OLI/NOL + + +Fe2(SeO3)3:6H2O(s) +Fe2(SeO3)3:6H2O = +2.000Fe+3 +3.000SeO3-2 +6.000H2O + log_k -41.58 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +HgSeO3(s) +HgSeO3 = +1.000Hg+2 +1.000SeO3-2 + log_k -16.2 #05OLI/NOL + delta_h 36.65 kJ/mol # + # Enthalpy of formation: -373.6 kJ/mol 05OLI/NOL + + +Downeyite +SeO2 = +2.000H+ +1.000SeO3-2 -1.000H2O + log_k -8.15 # + delta_h 4.06 kJ/mol # + # Enthalpy of formation: -225.39 kJ/mol 05OLI/NOL + + +Tc2O7:H2O(s) +Tc2O7:H2O = +2.000H+ +2.000TcO4- + log_k 14.1 # + delta_h -44.654 kJ/mol # + # Enthalpy of formation: -1414.146 kJ/mol 99RAR/RAN + + +Tc2O7(s) +Tc2O7 = +2.000H+ +2.000TcO4- -1.000H2O + log_k 15.31 # + delta_h -46.47 kJ/mol # + # Enthalpy of formation: -1126.5 kJ/mol 99RAR/RAN + + +K(TcO4)(s) +K(TcO4) = +1.000K+ +1.000TcO4- + log_k -2.28 # + delta_h 53.56 kJ/mol # + # Enthalpy of formation: -1035.1 kJ/mol 99RAR/RAN + + +Cu2Se(alfa) +Cu2Se = +2.000Cu+ -1.000H+ +1.000HSe- + log_k -45.89 #01SEB/POT + delta_h 216.94 kJ/mol # + # Enthalpy of formation: -59.3 kJ/mol 05OLI/NOL + + +CuSe(alfa) +CuSe = +1.000Cu+2 -1.000H+ +1.000HSe- + log_k -25.46 # + delta_h 118.7 kJ/mol # + # Enthalpy of formation: -39.5 kJ/mol 05OLI/NOL + + +Tiemannite +HgSe = +1.000Hg+2 -1.000H+ +1.000HSe- + log_k -45.43 # + delta_h 241.521 kJ/mol # + # Enthalpy of formation: -57.011 kJ/mol + + +MnSe(alfa) +MnSe = +1.000Mn+2 -1.000H+ +1.000HSe- + log_k 0.3 # + delta_h -28.579 kJ/mol # + # Enthalpy of formation: -177.921 kJ/mol + + +PdSe(s) +PdSe = -1.000H+ +1.000Pd+2 +1.000HSe- + log_k -49.11 # + delta_h 254.463 kJ/mol # + # Enthalpy of formation: -50.28 kJ/mol 74MIL + + +SnSe(alfa) +SnSe = +1.000Sn+2 -1.000H+ +1.000HSe- + log_k -21.63 # + delta_h 114.9 kJ/mol # + # Enthalpy of formation: -109.5 kJ/mol 05OLI/NOL + + +Se(s) +Se = -1.000H+ -2.000e- +1.000HSe- + log_k -7.62 # + delta_h 14.3 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +Se3U(cr) +Se3U = +1.000UO2+2 +1.000H+ +3.000HSe- -2.000H2O + log_k -18.27 # + delta_h 47.56 kJ/mol # + # Enthalpy of formation: -452 kJ/mol 92GRE/FUG + + +Ag(SeCn)(cr) +Ag(SeCn) = +1.000Ag+ -1.000H+ -2.000e- +1.000Cn- +1.000HSe- + log_k -27.03 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ag2(SeO4)(s) +Ag2(SeO4) = +2.000Ag+ +1.000SeO4-2 + log_k -7.86 #05OLI/NOL + delta_h 30.59 kJ/mol # + # Enthalpy of formation: -422.51 kJ/mol 05OLI/NOL + + +Mg(SeO4):6H2O(s) +Mg(SeO4):6H2O = +1.000Mg+2 +1.000SeO4-2 +6.000H2O + log_k -1.133 #05OLI/NOL + delta_h -4.08 kJ/mol # + # Enthalpy of formation: -2781.4 kJ/mol 05OLI/NOL + + +SeO3(cr) +SeO3 = +2.000H+ +1.000SeO4-2 -1.000H2O + log_k 20.36 # + delta_h -154.57 kJ/mol # + # Enthalpy of formation: -163.1 kJ/mol 05OLI/NOL + + +Zn(SeO4):6H2O(s) +Zn(SeO4):6H2O = +1.000Zn+2 +1.000SeO4-2 +6.000H2O + log_k -1.538 #05OLI/NOL + delta_h -13.33 kJ/mol # + # Enthalpy of formation: -2458.54 kJ/mol 05OLI/NOL + + +Ni(SeO4):6H2O(s) +Ni(SeO4):6H2O = +1.000Ni+2 +1.000SeO4-2 +6.000H2O + log_k -1.381 #05OLI/NOL + delta_h -3.787 kJ/mol # + # Enthalpy of formation: -2369.705 kJ/mol + + +Calcite +CaCO3 = +1.000Ca+2 +1.000CO3-2 + log_k -8.48 #82PLUM/BUS + delta_h -10.62 kJ/mol #82PLUM/BUS + # Enthalpy of formation: -1207.61 kJ/mol + + +Aragonite +CaCO3 = +1.000Ca+2 +1.000CO3-2 + log_k -8.31 # + delta_h -10.454 kJ/mol # + # Enthalpy of formation: -1207.776 kJ/mol 87GAR/PAR + + +Vaterite +CaCO3 = +1.000Ca+2 +1.000CO3-2 + log_k -7.9 # + delta_h -14.93 kJ/mol # + # Enthalpy of formation: -1203.3 kJ/mol 87GAR/PAR + + +Anhydrite +Ca(SO4) = +1.000Ca+2 +1.000SO4-2 + log_k -4.44 # + delta_h -17.94 kJ/mol # + # Enthalpy of formation: -1434.4 kJ/mol 95ROB/HEM + + +Hydroxyapatite +Ca5(OH)(PO4)3 = +5.000Ca+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k 0.35 #84NAN + delta_h -98.575 kJ/mol # + # Enthalpy of formation: -6810.055 kJ/mol + + +Fluorapatite +Ca5F(PO4)3 = +5.000Ca+2 -6.000H+ +1.000F- +3.000H2(PO4)- + log_k -0.91 #74HAG + delta_h -115.603 kJ/mol # + # Enthalpy of formation: -6842.547 kJ/mol + + +Brushite +Ca(HPO4):2H2O = +1.000Ca+2 -1.000H+ +1.000H2(PO4)- +2.000H2O + log_k 0.6 #84NAN + delta_h -7.375 kJ/mol # + # Enthalpy of formation: -2409.885 kJ/mol + + +Ca3(PO4)2(alfa) +Ca3(PO4)2 = +3.000Ca+2 -4.000H+ +2.000H2(PO4)- + log_k 10.22 #84NAN + delta_h -125.3 kJ/mol # + # Enthalpy of formation: -4108.9 kJ/mol + + +Ca2(Pyrophos)(s) +Ca2(Pyrophos) = +2.000Ca+2 +1.000Pyrophos-4 + log_k -15.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca(SO3)(s) +Ca(SO3) = +1.000Ca+2 +1.000SO3-2 + log_k -6.5 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca3(AsO4)2(s) +Ca3(AsO4)2 = +3.000Ca+2 +2.000AsO4-3 + log_k -18.9 # + delta_h -106.866 kJ/mol # + # Enthalpy of formation: -3298.413 kJ/mol + + +Rb(s) +Rb = +1.000e- +1.000Rb+ + log_k 49.76 # + delta_h -251.12 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +Al(PO4)(cr) +Al(PO4) = +1.000Al+3 -2.000H+ +1.000H2(PO4)- + log_k -2.94 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: -1822.8 kJ/mol + + +Berlinite +Al(PO4) = +1.000Al+3 -2.000H+ +1.000H2(PO4)- + log_k -0.57 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca(SeO4):2H2O(s) +Ca(SeO4):2H2O = +1.000Ca+2 +1.000SeO4-2 +2.000H2O + log_k -2.68 #05OLI/NOL + delta_h -9.16 kJ/mol # + # Enthalpy of formation: -1709 kJ/mol 05OLI/NOL + + +Portlandite +Ca(OH)2 = +1.000Ca+2 -2.000H+ +2.000H2O + log_k 22.81 #07BLA/BOU + delta_h -130.107 kJ/mol # + # Enthalpy of formation: -984.553 kJ/mol + + +MgF2(cr) +MgF2 = +1.000Mg+2 +2.000F- + log_k -9.22 #92GRE/FUG + delta_h -13.5 kJ/mol # + # Enthalpy of formation: -1124.2 kJ/mol + + +Mg(HPO4):3H2O(s) +Mg(HPO4):3H2O = +1.000Mg+2 -1.000H+ +1.000H2(PO4)- +3.000H2O + log_k 1.41 #01WEN/MUS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mg3(PO4)2(cr) +Mg3(PO4)2 = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- + log_k 15.82 #68RAC/SOP + delta_h -214.093 kJ/mol # + # Enthalpy of formation: -3792.107 kJ/mol + + +Mg3(PO4)2:8H2O(s) +Mg3(PO4)2:8H2O = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- +8.000H2O + log_k 13.9 #63TAY/FRA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mg3(PO4)2:22H2O(s) +Mg3(PO4)2:22H2O = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- +22.000H2O + log_k 16 #63TAY/FRA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Brucite +Mg(OH)2 = +1.000Mg+2 -2.000H+ +2.000H2O + log_k 17.1 #03ALT/MET + delta_h -114.16 kJ/mol # + # Enthalpy of formation: -924.5 kJ/mol 95ROB/HEM + + +Sr(OH)2(s) +Sr(OH)2 = +1.000Sr+2 -2.000H+ +2.000H2O + log_k 27.51 # + delta_h -153.67 kJ/mol # + # Enthalpy of formation: -968.89 kJ/mol 98CHA + + +Strontianite +Sr(CO3) = +1.000Sr+2 +1.000CO3-2 + log_k -9.27 #84BUS/PLU + delta_h -0.366 kJ/mol # + # Enthalpy of formation: -1225.764 kJ/mol + + +Celestite +Sr(SO4) = +1.000Sr+2 +1.000SO4-2 + log_k -6.62 #06BLA/ING + delta_h -2.451 kJ/mol # + # Enthalpy of formation: -1457.788 kJ/mol + + +SrCl2(s) +SrCl2 = +1.000Sr+2 +2.000Cl- + log_k 8.12 # + delta_h -56.21 kJ/mol # + # Enthalpy of formation: -828.85 kJ/mol 98CHA + + +SrCl2:H2O(s) +SrCl2:H2O = +1.000Sr+2 +2.000Cl- +1.000H2O + log_k 4.91 # + delta_h -34.09 kJ/mol # + # Enthalpy of formation: -1136.8 kJ/mol 82WAG/EVA + + +SrCl2:6H2O(s) +SrCl2:6H2O = +1.000Sr+2 +2.000Cl- +6.000H2O + log_k 1.61 # + delta_h 23.76 kJ/mol # + # Enthalpy of formation: -2623.8 kJ/mol 82WAG/EVA + + +SrF2(cr) +SrF2 = +1.000Sr+2 +2.000F- + log_k -8.54 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sr(HPO4)(s) +Sr(HPO4) = +1.000Sr+2 -1.000H+ +1.000H2(PO4)- + log_k 0.28 #97MAR/SMI + delta_h -19.487 kJ/mol # + # Enthalpy of formation: -1834.012 kJ/mol + + +Sr3(PO4)2(s) +Sr3(PO4)2 = +3.000Sr+2 -4.000H+ +2.000H2(PO4)- + log_k 10.53 #06BLA/ING + delta_h -147.9 kJ/mol # + # Enthalpy of formation: -4110 kJ/mol 97KHA/JEM + + +Sr3(AsO4)2(s) +Sr3(AsO4)2 = +3.000Sr+2 +2.000AsO4-3 + log_k -16.08 # + delta_h -109.493 kJ/mol # + # Enthalpy of formation: -3319.487 kJ/mol + + +Sr(SeO3)(cr) +Sr(SeO3) = +1.000Sr+2 +1.000SeO3-2 + log_k -6.3 #05OLI/NOL + delta_h -6.16 kJ/mol # + # Enthalpy of formation: -1051.9 kJ/mol 05OLI/NOL + + +Sr(NO3)2(cr) +Sr(NO3)2 = +1.000Sr+2 +2.000NO3- + log_k 0.4 # + delta_h 17.76 kJ/mol # + # Enthalpy of formation: -982.36 kJ/mol 92GRE/FUG + + +Sr(NO3)2:2H2O(s) +Sr(NO3)2:2H2O = +1.000Sr+2 +2.000NO3- +2.000H2O + log_k 0.05 #25/08/1994 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Fe(PO4)(cr) +Fe(PO4) = +1.000Fe+3 -2.000H+ +1.000H2(PO4)- + log_k -6.24 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + delta_h -18.6 kJ/mol # + # Enthalpy of formation: -1333 kJ/mol + + +Ferrihydrite(am) +Fe(OH)3 = +1.000Fe+3 -3.000H+ +3.000H2O + log_k 2.54 #63SCH/MIC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Goethite +FeOOH = +1.000Fe+3 -3.000H+ +2.000H2O + log_k 0.39 #63SCH/MIC + delta_h -61.522 kJ/mol # + # Enthalpy of formation: -559.124 kJ/mol + + +Hematite +Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O + log_k -1.02 #05GRI + delta_h -123.679 kJ/mol # + # Enthalpy of formation: -831.811 kJ/mol + + +Siderite +Fe(CO3) = +1.000Fe+2 +1.000CO3-2 + log_k -10.8 #92BRU/WER + delta_h -12.012 kJ/mol # + # Enthalpy of formation: -753.218 kJ/mol + + +Fe(OH)2(cr) +Fe(OH)2 = +1.000Fe+2 -2.000H+ +2.000H2O + log_k 12.76 # + delta_h -99.056 kJ/mol # + # Enthalpy of formation: -574.011 kJ/mol + + +Rhodochrosite(syn) +Mn(CO3) = +1.000Mn+2 +1.000CO3-2 + log_k -10.52 # + delta_h -6.792 kJ/mol # + # Enthalpy of formation: -889.188 kJ/mol 92JOH + + +Alabandite +MnS = +1.000Mn+2 -1.000H+ +1.000HS- + log_k 0.9 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn2(Pyrophos)(s) +Mn2(Pyrophos) = +2.000Mn+2 +1.000Pyrophos-4 + log_k -19.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn(H2SiO4)(s) +Mn(H2SiO4) = +1.000Mn+2 -2.000H+ +1.000H4(SiO4) + log_k 12.44 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn(SeO3):2H2O(cr) +Mn(SeO3):2H2O = +1.000Mn+2 +1.000SeO3-2 +2.000H2O + log_k -7.6 #05OLI/NOL + delta_h -18.92 kJ/mol # + # Enthalpy of formation: -1280.7 kJ/mol 05OLI/NOL + + +Pyrochroite +Mn(OH)2 = +1.000Mn+2 -2.000H+ +2.000H2O + log_k 15.3 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cu3(AsO4)2(s) +Cu3(AsO4)2 = +3.000Cu+2 +2.000AsO4-3 + log_k -34.88 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ba(OH)2:8H2O(cr) +Ba(OH)2:8H2O = +1.000Ba+2 -2.000H+ +10.000H2O + log_k 23.87 # + delta_h -52.509 kJ/mol # + # Enthalpy of formation: -3340.591 kJ/mol + + +Witherite +Ba(CO3) = +1.000Ba+2 +1.000CO3-2 + log_k -8.56 #86BUS/PLU + delta_h 2.941 kJ/mol #86BUS/PLU + # Enthalpy of formation: -1212.971 kJ/mol + + +Barite +Ba(SO4) = +1.000Ba+2 +1.000SO4-2 + log_k -9.97 #85LAN/MEL in 90NOR/PLU + delta_h 26.46 kJ/mol #85LAN/MEL in 90NOR/PLU + # Enthalpy of formation: -1470.6 kJ/mol + + +BaF2(cr) +BaF2 = +1.000Ba+2 +2.000F- + log_k -6.32 # + delta_h 1.631 kJ/mol # + # Enthalpy of formation: -1207.131 kJ/mol + + +Ba(SeO3)(s) +Ba(SeO3) = +1.000Ba+2 +1.000SeO3-2 + log_k -6.5 #05OLI/NOL + delta_h -5.26 kJ/mol # + # Enthalpy of formation: -1036.7 kJ/mol 05OLI/NOL + + +Cd(CO3)(s) +Cd(CO3) = +1.000Cd+2 +1.000CO3-2 + log_k -12.1 #91RAI/FEL + delta_h 1.482 kJ/mol # + # Enthalpy of formation: -752.632 kJ/mol + + +CdS(s) +CdS = +1.000Cd+2 -1.000H+ +1.000HS- + log_k -14.82 #99WAN/TES + delta_h 56.57 kJ/mol # + # Enthalpy of formation: -148.79 kJ/mol 06DEO/WAV + + +Pa(cr) +Pa = +4.000e- +1.000Pa+4 + log_k 98.75 # + delta_h -620 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 85BAR/PAR + + +PaO2(s) +PaO2 = -4.000H+ +1.000Pa+4 +2.000H2O + log_k 0.6 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pa2O5(s) +Pa2O5 = -2.000H+ +2.000PaO2+ +1.000H2O + log_k -4 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Hg2SeO3(s) +Hg2SeO3 = +1.000SeO3-2 +1.000Hg2+2 + log_k -15.2 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Zr(cr) +Zr = +4.000e- +1.000Zr+4 + log_k 92.59 # + delta_h -608.5 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 05BRO/CUR + + +ZrO2(cr) +ZrO2 = -4.000H+ +1.000Zr+4 +2.000H2O + log_k -7 # + delta_h -79.56 kJ/mol # + # Enthalpy of formation: -1100.6 kJ/mol 05BRO/CUR + + +Zr(OH)4(am,fresh) +Zr(OH)4 = -4.000H+ +1.000Zr+4 +4.000H2O + log_k -3.24 #05BRO/CUR + delta_h -89.62 kJ/mol # + # Enthalpy of formation: -1662.2 kJ/mol 05BRO/CUR + + +Zr(OH)4(am,aged) +Zr(OH)4 = -4.000H+ +1.000Zr+4 +4.000H2O + log_k -5.55 #Recalculated from 04EKB/KAL in 05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +ZrSiO4(s) +ZrSiO4 = -4.000H+ +1.000H4(SiO4) +1.000Zr+4 + log_k -14.36 # + delta_h -35.494 kJ/mol # + # Enthalpy of formation: -2034.2 kJ/mol 05BRO/CUR + + +Zr(SO4)2(cr) +Zr(SO4)2 = +2.000SO4-2 +1.000Zr+4 + log_k 1.24 # + delta_h -181.98 kJ/mol # + # Enthalpy of formation: -2245.2 kJ/mol 05BRO/CUR + + +Zr(SO4)2:4H2O(s) +Zr(SO4)2:4H2O = +2.000SO4-2 +1.000Zr+4 +4.000H2O + log_k -7.65 # + delta_h -99.6 kJ/mol # + # Enthalpy of formation: -3470.9 kJ/mol 05BRO/CUR + + +ZrF2(s) +ZrF2 = +2.000e- +2.000F- +1.000Zr+4 + log_k 32.61 # + delta_h -323.2 kJ/mol # + # Enthalpy of formation: -956 kJ/mol 97VIS/COR + + +ZrF3(s) +ZrF3 = +1.000e- +3.000F- +1.000Zr+4 + log_k 2.8 # + delta_h -181.55 kJ/mol # + # Enthalpy of formation: -1433 kJ/mol 97VIS/COR + + +ZrF4(beta) +ZrF4 = +4.000F- +1.000Zr+4 + log_k -27.25 # + delta_h -38.6 kJ/mol # + # Enthalpy of formation: -1911.3 kJ/mol 05BRO/CUR + + +ZrCl(s) +ZrCl = +3.000e- +1.000Cl- +1.000Zr+4 + log_k 69.24 # + delta_h -484.38 kJ/mol # + # Enthalpy of formation: -291.2 kJ/mol 05BRO/CUR + + +ZrCl2(s) +ZrCl2 = +2.000e- +2.000Cl- +1.000Zr+4 + log_k 51.65 # + delta_h -399.86 kJ/mol # + # Enthalpy of formation: -542.8 kJ/mol 05BRO/CUR + + +ZrCl3(s) +ZrCl3 = +1.000e- +3.000Cl- +1.000Zr+4 + log_k 40.72 # + delta_h -349.64 kJ/mol # + # Enthalpy of formation: -760.1 kJ/mol 05BRO/CUR + + +ZrCl4(s) +ZrCl4 = +4.000Cl- +1.000Zr+4 + log_k 28.6 # + delta_h -296.02 kJ/mol # + # Enthalpy of formation: -980.8 kJ/mol 05BRO/CUR + + +Zr(HPO4)2(alfa) +Zr(HPO4)2 = -2.000H+ +2.000H2(PO4)- +1.000Zr+4 + log_k -32.27 # + delta_h -47.5 kJ/mol # + # Enthalpy of formation: -3166.2 kJ/mol 05BRO/CUR + + +Ca2ZrSi3O12(cr) +Ca2ZrSi3O12 = +2.000Ca+2 -12.000H+ -4.000e- +3.000H4(SiO4) +1.000Zr+4 + log_k -68.27 # + delta_h 204.918 kJ/mol # + # Enthalpy of formation: -6283 kJ/mol 05BRO/CUR + + +Ca3ZrSi2O9(cr) +Ca3ZrSi2O9 = +3.000Ca+2 -10.000H+ +2.000H4(SiO4) +1.000Zr+4 +1.000H2O + log_k 47.87 # + delta_h -416.718 kJ/mol # + # Enthalpy of formation: -5029 kJ/mol 05BRO/CUR + + +SrZrSi2O7(cr) +SrZrSi2O7 = +1.000Sr+2 -6.000H+ +2.000H4(SiO4) +1.000Zr+4 -1.000H2O + log_k 5.2 # + delta_h -155.158 kJ/mol # + # Enthalpy of formation: -3640.8 kJ/mol 05BRO/CUR + + +Na2ZrSiO5(cr) +Na2ZrSiO5 = +2.000Na+ -6.000H+ +1.000H4(SiO4) +1.000Zr+4 +1.000H2O + log_k 13.19 # + delta_h -166.204 kJ/mol # + # Enthalpy of formation: -2670 kJ/mol 05BRO/CUR + + +Na2ZrSi2O7(cr) +Na2ZrSi2O7 = +2.000Na+ -6.000H+ +2.000H4(SiO4) +1.000Zr+4 -1.000H2O + log_k 3.74 # + delta_h -119.738 kJ/mol # + # Enthalpy of formation: -3606 kJ/mol 05BRO/CUR + + +Na2ZrSi3O9:2H2O(cr) +Na2ZrSi3O9:2H2O = +2.000Na+ -6.000H+ +3.000H4(SiO4) +1.000Zr+4 -1.000H2O + log_k 15.58 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Na2ZrSi4O11(cr) +Na2ZrSi4O11 = +2.000Na+ -6.000H+ +4.000H4(SiO4) +1.000Zr+4 -5.000H2O + log_k -13.56 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Na2ZrSi6O15:3H2O(cr) +Na2ZrSi6O15:3H2O = +2.000Na+ -6.000H+ +6.000H4(SiO4) +1.000Zr+4 -6.000H2O + log_k 16.46 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Na4Zr2Si3O12(cr) +Na4Zr2Si3O12 = +4.000Na+ -12.000H+ +3.000H4(SiO4) +2.000Zr+4 + log_k 15.51 # + delta_h -276.942 kJ/mol # + # Enthalpy of formation: -6285 kJ/mol 05BRO/CUR + + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = -2.000H+ +2.000H2(PO4)- +1.000Zr+4 +1.000H2O + log_k -27.08 #05BRO/CUR + delta_h -33.43 kJ/mol # + # Enthalpy of formation: -3466.1 kJ/mol 05BRO/CUR + + +Sb2O5(s) +Sb2O5 = +2.000Sb(OH)5 -5.000H2O + log_k -7.4 #48TOU/MOU in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cd3(AsO4)2(s) +Cd3(AsO4)2 = +3.000Cd+2 +2.000AsO4-3 + log_k -32.62 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm(cr) +Cm = +3.000e- +1.000Cm+3 + log_k 104.31 #01KON + delta_h -615 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Cm(OH)3(am) +Cm(OH)3 = -3.000H+ +1.000Cm+3 +3.000H2O + log_k 17.9 #estimated from ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm(OH)3(cr) +Cm(OH)3 = -3.000H+ +1.000Cm+3 +3.000H2O + log_k 15.6 #estimated from ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm2O3(cr) +Cm2O3 = -6.000H+ +2.000Cm+3 +3.000H2O + log_k 53.1 # + delta_h -403.49 kJ/mol # + # Enthalpy of formation: -1684 kJ/mol 01KON + + +CmOHCO3(am) +CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O + log_k -6.12 #estimated in anlogy with Ln(III) and Am(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm2(CO3)3(am) +Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3 + log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cd(OH)2(s) +Cd(OH)2 = +1.000Cd+2 -2.000H+ +2.000H2O + log_k 13.86 #91RAI/FEL + delta_h -87.73 kJ/mol # + # Enthalpy of formation: -559.85 kJ/mol + + +Cm(PO4):xH2O(s) +Cm(PO4) = -2.000H+ +1.000H2(PO4)- +1.000Cm+3 + log_k -4.97 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CmF3(cr) +CmF3 = +3.000F- +1.000Cm+3 + log_k -13.16 # + delta_h -32.036 kJ/mol # + # Enthalpy of formation: -1589.014 kJ/mol estimated by 97SVE/SHO equation + + +CmCl3(cr) +CmCl3 = +3.000Cl- +1.000Cm+3 + log_k 15.07 # + delta_h -141.84 kJ/mol # + # Enthalpy of formation: -974.4 kJ/mol 85BAR/PAR + + +CmOCl(cr) +CmOCl = -2.000H+ +1.000Cl- +1.000Cm+3 +1.000H2O + log_k 9.49 # + delta_h -104.71 kJ/mol # + # Enthalpy of formation: -963.2 kJ/mol 85BAR/PAR + + +Cm(CO3)(OH):0.5H2O(s) +Cm(CO3)(OH):0.5H2O = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.500H2O + log_k -7.78 #estimated by correlation with Ln(III) and An(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm(CO3)(OH)(cr) +Cm(CO3)(OH) = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O + log_k -10.34 #estimated by correlation with Ln(III) and An(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Zn3(AsO4)2(s) +Zn3(AsO4)2 = +3.000Zn+2 +2.000AsO4-3 + log_k -27.45 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ni(SO4):7H2O(s) +Ni(SO4):7H2O = +1.000Ni+2 +1.000SO4-2 +7.000H2O + log_k -2.27 #05GAM/BUG + delta_h 12.167 kJ/mol #05GAM/BUG + # Enthalpy of formation: -2977.329 kJ/mol + + +NiCl2(s) +NiCl2 = +1.000Ni+2 +2.000Cl- + log_k 8.67 # + delta_h -84.272 kJ/mol # + # Enthalpy of formation: -304.9 kJ/mol 05GAM/BUG + + +NiCl2:4H2O(s) +NiCl2:4H2O = +1.000Ni+2 +2.000Cl- +4.000H2O + log_k 3.82 # + delta_h -18.444 kJ/mol #05GAM/BUG + # Enthalpy of formation: -1514.048 kJ/mol + + +NiCl2:6H2O(s) +NiCl2:6H2O = +1.000Ni+2 +2.000Cl- +6.000H2O + log_k 3.04 # + delta_h 0.548 kJ/mol # + # Enthalpy of formation: -2104.7 kJ/mol 05GAM/BUG + + +NiF2(s) +NiF2 = +1.000Ni+2 +2.000F- + log_k -0.18 # + delta_h -68.412 kJ/mol # + # Enthalpy of formation: -657.3 kJ/mol 05GAM/BUG + + +Heazlewoodite +Ni3S2 = +3.000Ni+2 -2.000H+ +2.000e- +2.000HS- + log_k -17.23 # + delta_h 19.564 kJ/mol # + # Enthalpy of formation: -217.2 kJ/mol 05GAM/BUG + + +Vaesite +NiS2 = +1.000Ni+2 -2.000H+ -2.000e- +2.000HS- + log_k -17.97 # + delta_h 40.388 kJ/mol # + # Enthalpy of formation: -128 kJ/mol 05GAM/BUG + + +Polydymite +Ni3S4 = +3.000Ni+2 -4.000H+ -2.000e- +4.000HS- + log_k -39.27 # + delta_h 96.116 kJ/mol # + # Enthalpy of formation: -326.352 kJ/mol 74MIL + + +Ni3(PO4)2(cr) +Ni3(PO4)2 = +3.000Ni+2 -4.000H+ +2.000H2(PO4)- + log_k 10.253 # + delta_h -188.236 kJ/mol # + # Enthalpy of formation: -2582 kJ/mol 89BAE/McK + + +Ni(SeO3):2H2O(cr) +Ni(SeO3):2H2O = +1.000Ni+2 +1.000SeO3-2 +2.000H2O + log_k -5.8 #05OLI/NOL + delta_h -24.502 kJ/mol # + # Enthalpy of formation: -1109.33 kJ/mol 05OLI/NOL + + +Ni(OH)2(s) +Ni(OH)2 = +1.000Ni+2 -2.000H+ +2.000H2O + log_k 11.03 # + delta_h -84.39 kJ/mol # + # Enthalpy of formation: -542.3 kJ/mol 05GAM/BUG + + +Trevorite +Fe2NiO4 = +2.000Fe+3 +1.000Ni+2 -8.000H+ +4.000H2O + log_k 9.4 # + delta_h -214.413 kJ/mol # + # Enthalpy of formation: -1081.173 kJ/mol + + +Cerussite +Pb(CO3) = +1.000Pb+2 +1.000CO3-2 + log_k -13.29 # + delta_h 27.414 kJ/mol # + # Enthalpy of formation: -701.723 kJ/mol + + +Hydrocerussite +Pb3(CO3)2(OH)2 = +3.000Pb+2 -2.000H+ +2.000CO3-2 +2.000H2O + log_k -17.91 # + delta_h -5.16 kJ/mol # + # Enthalpy of formation: -1914.2 kJ/mol 83SAN/BAR + + +Cr(s) +Cr = +8.000H+ +6.000e- +1.000CrO4-2 -4.000H2O + log_k -39.31 # + delta_h 264.3 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +CrO2(cr) +CrO2 = +4.000H+ +2.000e- +1.000CrO4-2 -2.000H2O + log_k -51.68 # + delta_h 290.56 kJ/mol # + # Enthalpy of formation: -597.9 kJ/mol 93BAR, 04CHI + + +CrO3(cr) +CrO3 = +2.000H+ +1.000CrO4-2 -1.000H2O + log_k -3.02 # + delta_h -10.07 kJ/mol # + # Enthalpy of formation: -583.1 kJ/mol 98BAL/NOR, 04CHI + + +Cr(OH)2(cr) +Cr(OH)2 = -2.000H+ +1.000Cr+2 +2.000H2O + log_k 11 #41HUM/STO, 04CHI + delta_h -75.459 kJ/mol # + # Enthalpy of formation: -653.82 kJ/mol + + +CrS(s) +CrS = -1.000H+ +1.000HS- +1.000Cr+2 + log_k 1.66 # + delta_h -38.8 kJ/mol # + # Enthalpy of formation: -135.143 kJ/mol 84PAN + + +CrCl2(cr) +CrCl2 = +2.000Cl- +1.000Cr+2 + log_k 12.73 # + delta_h -103.5 kJ/mol # + # Enthalpy of formation: -388.3 kJ/mol 98BAL/NOR + + +Cr(OH)3(cr) +Cr(OH)3 = -3.000H+ +1.000Cr+3 +3.000H2O + log_k 9.35 #87RAI/SAS, 04CHI + delta_h -115.31 kJ/mol # + # Enthalpy of formation: -982.679 kJ/mol + + +Cr2O3(cr) +Cr2O3 = -6.000H+ +2.000Cr+3 +3.000H2O + log_k 7.75 # + delta_h -198 kJ/mol # + # Enthalpy of formation: -1140.5 kJ/mol 04CHI + + +CrPO4(green) +CrPO4 = -2.000H+ +1.000H2(PO4)- +1.000Cr+3 + log_k -3.06 #51ZHA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CrPO4(purple) +CrPO4 = -2.000H+ +1.000H2(PO4)- +1.000Cr+3 + log_k 2.56 #51ZHA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cr2(SO4)3(s) +Cr2(SO4)3 = +3.000SO4-2 +2.000Cr+3 + log_k 4.38 # + delta_h -277.72 kJ/mol # + # Enthalpy of formation: -2931.3 kJ/mol 91KNA/KUB + + +Cr2S3(s) +Cr2S3 = -3.000H+ +3.000HS- +2.000Cr+3 + log_k 3.26 # + delta_h -195.2 kJ/mol # + # Enthalpy of formation: -334.7 kJ/mol 84PAN + + +CrCl3(cr) +CrCl3 = +3.000Cl- +1.000Cr+3 + log_k 20.19 # + delta_h -197.3 kJ/mol # + # Enthalpy of formation: -544.4 kJ/mol 98BAL/NOR + + +MX80(des) +(Ca0.01Na0.434K0.026)(Si3.612Al0.388)(Al1.608Fe0.184Fe0.038Mg0.228)O10(OH)2 = +0.010Ca+2 +0.228Mg+2 +0.026K+ +0.434Na+ +0.184Fe+3 +0.038Fe+2 +1.996Al+3 -7.552H+ +3.612H4(SiO4) -2.448H2O + log_k 8.35 # + delta_h -215.133 kJ/mol # + # Enthalpy of formation: -5672.84 kJ/mol 07GAI/BLA + + +UO4Li2(s) +UO4Li2 = +2.000Li+ +1.000UO2+2 -4.000H+ +2.000H2O + log_k 27.94 # + delta_h -179.4 kJ/mol # + # Enthalpy of formation: -1968.2 kJ/mol 92GRE/FUG + + +Anglesite +Pb(SO4) = +1.000Pb+2 +1.000SO4-2 + log_k -7.85 # + delta_h 11.55 kJ/mol # + # Enthalpy of formation: -919.97 kJ/mol 89COX/WAG + + +PbF2(s) +PbF2 = +1.000Pb+2 +2.000F- + log_k -7.52 #99LOT/OCH + delta_h 6.53 kJ/mol # + # Enthalpy of formation: -676.31 kJ/mol + + +Galena +PbS = +1.000Pb+2 -1.000H+ +1.000HS- + log_k -14.84 # + delta_h 82.94 kJ/mol # + # Enthalpy of formation: -98.32 kJ/mol 98CHA + + +Pb(HPO4)(s) +Pb(HPO4) = +1.000Pb+2 -1.000H+ +1.000H2(PO4)- + log_k -4.25 #74NRI + delta_h 16.436 kJ/mol # + # Enthalpy of formation: -1318.116 kJ/mol + + +Pb3(PO4)2(s) +Pb3(PO4)2 = +3.000Pb+2 -4.000H+ +2.000H2(PO4)- + log_k -5.26 #74NRI + delta_h -3.548 kJ/mol # + # Enthalpy of formation: -2598.892 kJ/mol + + +Pyromorphite-OH +Pb5(OH)(PO4)3 = +5.000Pb+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k -4.15 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pb2(SiO4)(s) +Pb2(SiO4) = +2.000Pb+2 -4.000H+ +1.000H4(SiO4) + log_k 15.89 # + delta_h -81.474 kJ/mol # + # Enthalpy of formation: -1377.88 kJ/mol 98CHA + + +Pb3(AsO4)2(s) +Pb3(AsO4)2 = +3.000Pb+2 +2.000AsO4-3 + log_k -35.4 #74NAU/RYZ + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pb(SeO3)(s) +Pb(SeO3) = +1.000Pb+2 +1.000SeO3-2 + log_k -12.5 #05OLI/NOL + delta_h 25.84 kJ/mol # + # Enthalpy of formation: -532.08 kJ/mol 05OLI/NOL + + +Pb(cr) +Pb = +1.000Pb+2 +2.000e- + log_k 4.25 # + delta_h 0.92 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Co3(AsO4)2(s) +Co3(AsO4)2 = +3.000Co+2 +2.000AsO4-3 + log_k -27.56 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ag2(CO3)(s) +Ag2(CO3) = +2.000Ag+ +1.000CO3-2 + log_k -11.05 # + delta_h 42.073 kJ/mol # + # Enthalpy of formation: -505.723 kJ/mol + + +AgCl(cr) +AgCl = +1.000Ag+ +1.000Cl- + log_k -9.75 # + delta_h 65.72 kJ/mol # + # Enthalpy of formation: -127.01 kJ/mol 92GRE/FUG + + +AgBr(s) +AgBr = +1.000Ag+ +1.000Br- + log_k -12.29 # + delta_h 84.725 kJ/mol # + # Enthalpy of formation: -100.345 kJ/mol + + +AgI(s) +AgI = +1.000Ag+ +1.000I- + log_k -16.04 # + delta_h 110.764 kJ/mol # + # Enthalpy of formation: -61.754 kJ/mol + + +Acanthite +Ag2S = +2.000Ag+ -1.000H+ +1.000HS- + log_k -36.07 # + delta_h 224.768 kJ/mol # + # Enthalpy of formation: -29.488 kJ/mol + + +Ag2(MoO4)(s) +Ag2(MoO4) = +2.000Ag+ +1.000MoO4-2 + log_k -11.46 # + delta_h 55.354 kJ/mol # + # Enthalpy of formation: -840.774 kJ/mol + + +Ag2(SeO3)(s) +Ag2(SeO3) = +2.000Ag+ +1.000SeO3-2 + log_k -15.8 #05OLI/NOL + delta_h 67.86 kJ/mol # + # Enthalpy of formation: -363.44 kJ/mol 05OLI/NOL + + +Ag(OH)(s) +Ag(OH) = +1.000Ag+ -1.000H+ +1.000H2O + log_k 6.3 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Al(PO4):2H2O(s) +Al(PO4):2H2O = +1.000Al+3 -2.000H+ +1.000H2(PO4)- +2.000H2O + log_k -2.51 #620BRG91.025 ANDRA 21.10.94 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Al2(OH)(PO4)2(s) +Al2(OH)(PO4)2 = +2.000Al+3 -5.000H+ -1.000e- +2.000H2(PO4)- +1.000H2O + log_k -15.88 #620BRG91.025 ANDRA 21.10.94 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Kaolinite +Al2(Si2O5)(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k 6.47 # + delta_h -169.718 kJ/mol # + # Enthalpy of formation: -4115.3 kJ/mol 01FIA/NAV + + +Gibbsite +Al(OH)3 = +1.000Al+3 -3.000H+ +3.000H2O + log_k 7.74 #95POK/HEL + delta_h -102.759 kJ/mol # + # Enthalpy of formation: -1293.131 kJ/mol + + +Cs2(CO3)(s) +Cs2(CO3) = +2.000Cs+ +1.000CO3-2 + log_k 9.9 # + delta_h -55.348 kJ/mol # + # Enthalpy of formation: -1135.882 kJ/mol + + +Cs2(SO4)(s) +Cs2(SO4) = +2.000Cs+ +1.000SO4-2 + log_k 0.58 # + delta_h 17.756 kJ/mol # + # Enthalpy of formation: -1443.096 kJ/mol + + +Romarchite +SnO = +1.000Sn+2 -2.000H+ +1.000H2O + log_k 2.5 #02HUM/BER + delta_h -15.439 kJ/mol # + # Enthalpy of formation: -279.291 kJ/mol + + +Herzenbergite +SnS = +1.000Sn+2 -1.000H+ +1.000HS- + log_k -14.7 #87PEI/FRE recalculated in 02HUM/BER + delta_h 75.951 kJ/mol # + # Enthalpy of formation: -101.152 kJ/mol + + +Sn(OH)4(s) +Sn(OH)4 = +1.000Sn+4 -4.000H+ +4.000H2O + log_k -1.28 #70BAR/KLI in 01SEB/POT + delta_h -2.82 kJ/mol # + # Enthalpy of formation: -1110 kJ/mol 82WAG/EVA + + +SnO2(am) +SnO2 = +1.000Sn+4 -4.000H+ +2.000H2O + log_k -6.81 #02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Berndtite +SnS2 = +1.000Sn+4 -2.000H+ +2.000HS- + log_k -29.31 # + delta_h 147.7 kJ/mol # + # Enthalpy of formation: -149.8 kJ/mol 95ROB/HEM + + +Quartz +SiO2 = +1.000H4(SiO4) -2.000H2O + log_k -3.74 # + delta_h 21.166 kJ/mol # + # Enthalpy of formation: -910.7 kJ/mol 82RIC + + +Pyrite +FeS2 = +1.000Fe+2 -2.000H+ -2.000e- +2.000HS- + log_k -15.79 # + delta_h 45.05 kJ/mol # + # Enthalpy of formation: -167.65 kJ/mol 76RAU in 04CHI + + +MnO2(s) +MnO2 = +1.000Mn+2 -4.000H+ -2.000e- +2.000H2O + log_k 42 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Plattnerite +PbO2 = +1.000Pb+2 -4.000H+ -2.000e- +2.000H2O + log_k 49.6 # + delta_h -296.27 kJ/mol # + # Enthalpy of formation: -274.47 kJ/mol 98CHA + + +UO4Sr(alfa) +UO4Sr = +1.000Sr+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k 19.16 # + delta_h -151.96 kJ/mol # + # Enthalpy of formation: -1989.6 kJ/mol 92GRE/FUG + + +Th(HPO4)2(s) +Th(HPO4)2 = +1.000Th+4 -2.000H+ +2.000H2(PO4)- + log_k -16.11 #Estimated from An(IV) correlations + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +ThO2(aged) +ThO2 = +1.000Th+4 -4.000H+ +2.000H2O + log_k 8.5 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2(SO4):3H2O(cr) +UO2(SO4):3H2O = +1.000UO2+2 +1.000SO4-2 +3.000H2O + log_k -1.5 #92GRE/FUG + delta_h -34.33 kJ/mol # + # Enthalpy of formation: -2751.5 kJ/mol 92GRE/FUG + + +UO2(SO4):3.5H2O(cr) +UO2(SO4):3.5H2O = +1.000UO2+2 +1.000SO4-2 +3.500H2O + log_k -1.59 # + delta_h -27.145 kJ/mol # + # Enthalpy of formation: -2901.6 kJ/mol 92GRE/FUG + + +UO2(SO3)(cr) +UO2(SO3) = +1.000UO2+2 +1.000SO3-2 + log_k -15.83 # + delta_h 6.45 kJ/mol # + # Enthalpy of formation: -1661 kJ/mol 92GRE/FUG + + +UO2(SO4)(cr) +UO2(SO4) = +1.000UO2+2 +1.000SO4-2 + log_k 1.89 #92GRE/FUG + delta_h -83.2 kJ/mol # + # Enthalpy of formation: -1845.14 kJ/mol 92GRE/FUG + + +(UO2)3(AsO4)2(cr) +(UO2)3(AsO4)2 = +3.000UO2+2 +2.000AsO4-3 + log_k -27.4 # + delta_h -143.88 kJ/mol # + # Enthalpy of formation: -4689.4 kJ/mol 92GRE/FUG + + +(UO2)2(As2O7)(cr) +(UO2)2(As2O7) = +2.000UO2+2 +2.000H+ +2.000AsO4-3 -1.000H2O + log_k -29.01 # + delta_h -102.45 kJ/mol # + # Enthalpy of formation: -3426 kJ/mol 92GRE/FUG + + +(UO2)3(PO4)2:6H2O(s) +(UO2)3(PO4)2:6H2O = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- +6.000H2O + log_k -10.2 # + delta_h -48.78 kJ/mol # + # Enthalpy of formation: -7328.4 kJ/mol 03GUI/FAN + + +UO3(alfa) +UO3 = +1.000UO2+2 -2.000H+ +1.000H2O + log_k 9.52 # + delta_h -92.42 kJ/mol # + # Enthalpy of formation: -1212.41 kJ/mol 03GUI/FAN + + +UO3(beta) +UO3 = +1.000UO2+2 -2.000H+ +1.000H2O + log_k 8.3 # + delta_h -84.53 kJ/mol # + # Enthalpy of formation: -1220.3 kJ/mol 92GRE/FUG + + +UO2(OH)2(beta) +UO2(OH)2 = +1.000UO2+2 -2.000H+ +2.000H2O + log_k 4.93 # + delta_h -56.86 kJ/mol # + # Enthalpy of formation: -1533.8 kJ/mol 92GRE/FUG + + +Schoepite +UO3:2H2O = +1.000UO2+2 -2.000H+ +3.000H2O + log_k 5.96 #91SAN/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Schoepite(desy) +UO3:0.9H2O = +1.000UO2+2 -2.000H+ +1.900H2O + log_k 5 # + delta_h -55.777 kJ/mol # + # Enthalpy of formation: -1506.3 kJ/mol 92GRE/FUG + + +UO2(SO4):2.5H2O(cr) +UO2(SO4):2.5H2O = +1.000UO2+2 +1.000SO4-2 +2.500H2O + log_k -1.59 # + delta_h -35.915 kJ/mol # + # Enthalpy of formation: -2607 kJ/mol 92GRE/FUG + + +(UO2)3(PO4)2:4H2O(cr) +(UO2)3(PO4)2:4H2O = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- +4.000H2O + log_k -14.15 #92SAN/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2(HPO4):4H2O(cr) +UO2(HPO4):4H2O = +1.000UO2+2 -1.000H+ +1.000H2(PO4)- +4.000H2O + log_k -4.64 #92GRE/FUG + delta_h 5.048 kJ/mol # + # Enthalpy of formation: -3469.968 kJ/mol + + +UO4Na2(alfa) +UO4Na2 = +2.000Na+ +1.000UO2+2 -4.000H+ +2.000H2O + log_k 30.03 # + delta_h -173.64 kJ/mol # + # Enthalpy of formation: -1897.7 kJ/mol 92GRE/FUG + + +UO4Ca(cr) +UO4Ca = +1.000Ca+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k 15.93 # + delta_h -131.36 kJ/mol # + # Enthalpy of formation: -2002.3 kJ/mol 92GRE/FUG + + +UO4Mg(cr) +UO4Mg = +1.000Mg+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k 23.23 # + delta_h -200.36 kJ/mol # + # Enthalpy of formation: -1857.3 kJ/mol 92GRE/FUG + + +PuO2(OH)2:H2O(s) +PuO2(OH)2:H2O = +1.000PuO2+2 -2.000H+ +3.000H2O + log_k 5.5 #01LEM/FUG + delta_h -46.718 kJ/mol # + # Enthalpy of formation: -1632.808 kJ/mol + + +PuO2(CO3)(s) +PuO2(CO3) = +1.000PuO2+2 +1.000CO3-2 + log_k -14.65 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +PuO2(OH)(s) +PuO2(OH) = +1.000PuO2+ -1.000H+ +1.000H2O + log_k 5 #01LEM/FUG + delta_h -36.164 kJ/mol # + # Enthalpy of formation: -1159.793 kJ/mol + + +PuO2(s) +PuO2 = +1.000Pu+4 -4.000H+ +2.000H2O + log_k -8.03 # + delta_h -55.755 kJ/mol # + # Enthalpy of formation: -1055.8 kJ/mol 01LEM/FUG + + +PuF4(s) +PuF4 = +1.000Pu+4 +4.000F- + log_k -26.07 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = +1.000Pu+4 -2.000H+ +2.000H2(PO4)- + log_k -16.03 #01LEM/FUG + delta_h -32.718 kJ/mol # + # Enthalpy of formation: -3112.377 kJ/mol + + +Pu2O3(s) +Pu2O3 = +2.000Pu+3 -6.000H+ +3.000H2O + log_k 50.63 # + delta_h -385.07 kJ/mol # + # Enthalpy of formation: -1656 kJ/mol 01LEM/FUG + + +Pu(OH)3(cr) +Pu(OH)3 = +1.000Pu+3 -3.000H+ +3.000H2O + log_k 15.8 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pu(CO3)(OH)(s) +Pu(CO3)(OH) = +1.000Pu+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -5.74 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pu(PO4)(s,hyd) +Pu(PO4) = +1.000Pu+3 -2.000H+ +1.000H2(PO4)- + log_k -5.04 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +U(HPO4)2:4H2O(s) +U(HPO4)2:4H2O = +1.000U+4 -2.000H+ +2.000H2(PO4)- +4.000H2O + log_k -16.07 #92GRE/FUG + delta_h -4.902 kJ/mol # + # Enthalpy of formation: -4334.819 kJ/mol + + +U(OH)2(SO4)(cr) +U(OH)2(SO4) = +1.000U+4 -2.000H+ +1.000SO4-2 +2.000H2O + log_k -3.17 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +US2(cr) +US2 = +1.000U+4 -2.000H+ +2.000HS- + log_k -2.43 # + delta_h -103.4 kJ/mol # + # Enthalpy of formation: -520.4 kJ/mol 92GRE/FUG + + +U(SO4)2(cr) +U(SO4)2 = +1.000U+4 +2.000SO4-2 + log_k -11.68 # + delta_h -100.28 kJ/mol # + # Enthalpy of formation: -2309.6 kJ/mol 92GRE/FUG + + +U(SO4)2:4H2O(cr) +U(SO4)2:4H2O = +1.000U+4 +2.000SO4-2 +4.000H2O + log_k -11.72 # + delta_h -70 kJ/mol # + # Enthalpy of formation: -3483.2 kJ/mol 92GRE/FUG + + +U(SO4)2:8H2O(cr) +U(SO4)2:8H2O = +1.000U+4 +2.000SO4-2 +8.000H2O + log_k -12.77 # + delta_h -33.92 kJ/mol # + # Enthalpy of formation: -4662.6 kJ/mol 92GRE/FUG + + +USe2(beta) +USe2 = +1.000U+4 -2.000H+ +2.000HSe- + log_k 2.82 # + delta_h -135.6 kJ/mol # + # Enthalpy of formation: -427 kJ/mol 92GRE/FUG + + +Uraninite +UO2 = +1.000U+4 -4.000H+ +2.000H2O + log_k -4.85 # + delta_h -77.86 kJ/mol # + # Enthalpy of formation: -1085 kJ/mol 92GRE/FUG + + +Coffinite +U(SiO4) = +1.000U+4 -4.000H+ +1.000H4(SiO4) + log_k -7.8 # + delta_h -61.07 kJ/mol # + # Enthalpy of formation: -1991.326 kJ/mol + + +Rutherfordine +(UO2)(CO3) = +1.000UO2+2 +1.000CO3-2 + log_k -14.76 #03GUI/FAN + delta_h -2.929 kJ/mol # + # Enthalpy of formation: -1691.301 kJ/mol + + +Np(CO3)(OH)(s) +Np(CO3)(OH) = +1.000Np+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -6.06 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Np(OH)3(s) +Np(OH)3 = +1.000Np+3 -3.000H+ +3.000H2O + log_k 18 #80ALL/KIP + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NpO2(s) +NpO2 = +1.000Np+4 -4.000H+ +2.000H2O + log_k -9.75 # + delta_h -53.682 kJ/mol # + # Enthalpy of formation: -1074 kJ/mol 01LEM/FUG + + +NpO2:2H2O(am) +NpO2:2H2O = +1.000Np+4 -4.000H+ +4.000H2O + log_k -0.7 #03GUI/FAN + delta_h -81.156 kJ/mol # + # Enthalpy of formation: -1618.186 kJ/mol + + +Np(HPO4)2(s) +Np(HPO4)2 = +1.000Np+4 -2.000H+ +2.000H2(PO4)- + log_k -16.06 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NpO2(CO3)2Na3(s) +NpO2(CO3)2Na3 = +3.000Na+ +1.000NpO2+ +2.000CO3-2 + log_k -14.22 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NpO2(CO3)Na:3.5H2O(s) +NpO2(CO3)Na:3.5H2O = +1.000Na+ +1.000NpO2+ +1.000CO3-2 +3.500H2O + log_k -11 #03GUI/FAN + delta_h 30.995 kJ/mol # + # Enthalpy of formation: -2925.151 kJ/mol + + +NpO2(CO3)(s) +NpO2(CO3) = +1.000NpO2+2 +1.000CO3-2 + log_k -14.6 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +TcO2(cr) +TcO2 = +1.000TcO(OH)2 -1.000H2O + log_k -9.14 #97NGU/LAN + delta_h -5.69 kJ/mol # + # Enthalpy of formation: -457.8 kJ/mol 99RAR/RAN + + +Eu2(CO3)3:3H2O(s) +Eu2(CO3)3:3H2O = +2.000Eu+3 +3.000CO3-2 +3.000H2O + log_k -35 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sm(OH)3(s) +Sm(OH)3 = +1.000Sm+3 -3.000H+ +3.000H2O + log_k 16.13 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sm2(CO3)3(s) +Sm2(CO3)3 = +2.000Sm+3 +3.000CO3-2 + log_k -34.5 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +U2O7Na2(s) +U2O7Na2 = +2.000Na+ +2.000UO2+2 -6.000H+ +3.000H2O + log_k 22.6 # + delta_h -172.37 kJ/mol # + # Enthalpy of formation: -3203.8 kJ/mol 92GRE/FUG + + +PdBr2(cr) +PdBr2 = +1.000Pd+2 +2.000Br- + log_k -13.31 #89BAE/McK + delta_h 51.263 kJ/mol # + # Enthalpy of formation: -104.2 kJ/mol 89BAE/McK + + +PdCl2(cr) +PdCl2 = +1.000Pd+2 +2.000Cl- + log_k -9.2 # + delta_h 54.423 kJ/mol # + # Enthalpy of formation: -198.7 kJ/mol 82WAG/EVA + + +PdI2(cr) +PdI2 = +1.000Pd+2 +2.000I- + log_k -25.87 # + delta_h 139.923 kJ/mol # + # Enthalpy of formation: -63.6 kJ/mol 89BAE/McK + + +Pd(OH)2(s) +Pd(OH)2 = -2.000H+ +1.000Pd+2 +2.000H2O + log_k -1.61 #70NAB/KAL + delta_h 13.223 kJ/mol # + # Enthalpy of formation: -395 kJ/mol 82WAG/EVA + + +PdO(s) +PdO = -2.000H+ +1.000Pd+2 +1.000H2O + log_k -6.02 # + delta_h -10.547 kJ/mol # + # Enthalpy of formation: -85.4 kJ/mol 82WAG/EVA + + +AmO2(cr) +AmO2 = -4.000H+ +1.000Am+3 -1.000e- +2.000H2O + log_k 34.21 # + delta_h -256.16 kJ/mol # + # Enthalpy of formation: -932.2 kJ/mol 95SIL/BID + + +Am2O3(cr) +Am2O3 = -6.000H+ +2.000Am+3 +3.000H2O + log_k 53.15 # + delta_h -400.49 kJ/mol # + # Enthalpy of formation: -1690.4 kJ/mol 95SIL/BID + + +AmF3(cr) +AmF3 = +1.000Am+3 +3.000F- + log_k -13.4 # + delta_h -28.75 kJ/mol # + # Enthalpy of formation: -1594 kJ/mol 03GUI/FAN + + +AmI3(cr) +AmI3 = +1.000Am+3 +3.000I- + log_k 25.3 # + delta_h -172.04 kJ/mol # + # Enthalpy of formation: -615 kJ/mol 03GUI/FAN + + +AmOCl(cr) +AmOCl = -2.000H+ +1.000Am+3 +1.000Cl- +1.000H2O + log_k 12.26 # + delta_h -119.81 kJ/mol # + # Enthalpy of formation: -949.8 kJ/mol 95SIL/BID + + +AmCl3(cr) +AmCl3 = +1.000Am+3 +3.000Cl- + log_k 15.28 # + delta_h -140.14 kJ/mol # + # Enthalpy of formation: -977.8 kJ/mol 95SIL/BID + + +AmOBr(cr) +AmOBr = -2.000H+ +1.000Am+3 +1.000Br- +1.000H2O + log_k 15.98 # + delta_h -136.94 kJ/mol # + # Enthalpy of formation: -887 kJ/mol 03GUI/FAN + + +AmBr3(cr) +AmBr3 = +1.000Am+3 +3.000Br- + log_k 23.93 # + delta_h -176.93 kJ/mol # + # Enthalpy of formation: -804 kJ/mol 03GUI/FAN + + +Am(CO3)2Na:5H2O(s) +Am(CO3)2Na:5H2O = +1.000Na+ +1.000Am+3 +2.000CO3-2 +5.000H2O + log_k -21 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Am2(CO3)3(cr) +Am2(CO3)3 = +2.000Am+3 +3.000CO3-2 + log_k -33.4 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Am(CO3)(OH):0.5H2O(cr) +Am(CO3)(OH):0.5H2O = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.500H2O + log_k -8.4 #03GUI/FAN + delta_h -37.775 kJ/mol # + # Enthalpy of formation: -1682.9 kJ/mol 03GUI/FAN + + +Am(OH)3(am) +Am(OH)3 = -3.000H+ +1.000Am+3 +3.000H2O + log_k 16.9 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Am(OH)3(cr) +Am(OH)3 = -3.000H+ +1.000Am+3 +3.000H2O + log_k 15.6 #03GUI/FAN, 82SIL, 88STA/KIM + delta_h -120.992 kJ/mol # + # Enthalpy of formation: -1353.2 kJ/mol + + +Am(PO4):xH2O(am) +Am(PO4) = -2.000H+ +1.000Am+3 +1.000H2(PO4)- + log_k -5.23 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ra(OH)2(s) +Ra(OH)2 = -2.000H+ +1.000Ra+2 +2.000H2O + log_k 30.99 # + delta_h -149.763 kJ/mol # + # Enthalpy of formation: -949.923 kJ/mol + + +Ra(CO3)(s) +Ra(CO3) = +1.000Ra+2 +1.000CO3-2 + log_k -8.3 #85LAN/RIE + delta_h 13.39 kJ/mol # + # Enthalpy of formation: -1216.646 kJ/mol + + +Hausmannite +Mn3O4 = +3.000Mn+2 -8.000H+ -2.000e- +4.000H2O + log_k 61.32 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SiO2(am) +SiO2 = +1.000H4(SiO4) -2.000H2O + log_k -2.71 #00GUN/ARN + delta_h 13.522 kJ/mol # + # Enthalpy of formation: -903.056 kJ/mol + + +B(OH)3(cr) +B(OH)3 = +1.000H+ +1.000B(OH)4- -1.000H2O + log_k -9.31 # + delta_h 35.514 kJ/mol # + # Enthalpy of formation: -1094.8 kJ/mol 01LEM/FUG + + +Th(SO4)2:9H2O(cr) +Th(SO4)2:9H2O = +1.000Th+4 +2.000SO4-2 +9.000H2O + log_k -11.25 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +ThF4(cr) +ThF4 = +1.000Th+4 +4.000F- + log_k -19.11 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +ThO2(cr) +ThO2 = +1.000Th+4 +2.000H2O -4.000H+ + log_k 1.77 # + delta_h -113.96 kJ/mol # + # Enthalpy of formation: -1226.4 kJ/mol 09RAN/FUG + + +ThO2(fresh) +ThO2 = +1.000Th+4 +2.000H2O -4.000H+ + log_k 9.3 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +ThO2(coll) +ThO2 = +1.000Th+4 +2.000H2O -4.000H+ + log_k 11.1 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Na6Th(CO3)5:12H2O(cr) +Na6Th(CO3)5:12H2O = +1.000Th+4 +5.000CO3-2 +12.000H2O +6.000Na+ + log_k -42.2 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +# PMATCH GASES + +H2(g) +H2 = +2.000H+ +2.000e- + log_k 0 # + delta_h 0 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +SO2(g) +SO2 = +4.000H+ +2.000e- +1.000SO4-2 -2.000H2O + log_k -5.32 # + delta_h -40.87 kJ/mol # + # Enthalpy of formation: -296.81 kJ/mol 89COX/WAG + + +Cl2(g) +Cl2 = -2.000e- +2.000Cl- + log_k 45.98 # + delta_h -334.16 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +HCl(g) +HCl = +1.000H+ +1.000Cl- + log_k 6.29 # + delta_h -74.77 kJ/mol # + # Enthalpy of formation: -92.31 kJ/mol 89COX/WAG + + +H2O(g) +H2O = +2.000H+ +2.000e- +0.500O2 + log_k -41.49 # + delta_h 235.759 kJ/mol # + # Enthalpy of formation: -241.826 kJ/mol 89COX/WAG + + +CO(g) +CO = +4.000H+ +2.000e- +1.000CO3-2 -2.000H2O + log_k -14.64 # + delta_h 6.96 kJ/mol # + # Enthalpy of formation: -110.53 kJ/mol 89COX/WAG + + +CH4(g) +CH4 = +10.000H+ +8.000e- +1.000CO3-2 -3.000H2O + log_k -41.05 # + delta_h 257.133 kJ/mol # + # Enthalpy of formation: -74.873 kJ/mol 98CHA + + +CO2(g) +CO2 = +2.000H+ +1.000CO3-2 -1.000H2O + log_k -18.15 # + delta_h 4.11 kJ/mol # + # Enthalpy of formation: -393.51 kJ/mol 89COX/WAG + + +H2S(g) +H2S = +1.000H+ +1.000HS- + log_k -8 # + delta_h 4.3 kJ/mol # + # Enthalpy of formation: -20.6 kJ/mol 89COX/WAG + + +O2(g) +O2 = +1.000O2 + log_k -2.9 # + delta_h -12.134 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + + + diff --git a/SIT/ThermoSIT.dat b/SIT/ThermoSIT.dat new file mode 100644 index 00000000..b16b3043 --- /dev/null +++ b/SIT/ThermoSIT.dat @@ -0,0 +1,14101 @@ +# $Id: phreeqc.dat 3428 2009-03-23 16:31:34Z dlpark $ +# +# This database corresponds to the PHREEQCi version of the +# ThermoChimie v.7.b, developed by Amphos 21, BRGM and HydrAsa for +# ANDRA, the French National Radioactive Waste Management Agency.The +# data selection process includes a compilation of the thermodynamic +# data reported in previous databases such as SUPCRT92, NBS (Wagman, +# D.D., Evans, W.H., Parker, V.B., Schumm, R.H., Halow, I., Bailey, +# S.M.,Churney, K.L., Nuttall, R.L., (1982), The NBS tables of +# chemical thermodynamic properties, selected values for inorganic +# and c1 and c2 organic substances in SI units. J. Phys. Chem. Ref. +# Data, V. 11, supp. 2, 392p), USGS Database (Robie R.A., and +# Hemingway B.S., 1995. Thermodynamic properties of minerals and +# related substances at 298.15 K and 1 Bar (105 Pascals) pressure +# and at higher temperatures. U.S. Geol. Survey Bull., 2131, 461 p) +# for major elements and the IAEA (Fuger J., Oetting F.L. The +# Chemical thermodynamics of actinide elements and compounds: Part +# I. The actinide aqueous ions, IAEA Vienna, 1976, 65pp.). Special +# review efforts are focused on elements of interest for radioactive +# waste management: Rb; Cs; Ba; Ra; B; Sn; Pb; Sb; Se; Zr; Hf; Nb; +# Mo; Mn; Tc; Fe; Co; Ni; Pd; Ag; Cd; Sm; Eu; Ho; Th; Pa; U; Np; Pu; +# Am; Cm; (Main data sources for U, Np, Pu, Am, Se, Ni and Zr and +# auxiliary species are the OECD NEA TDB Project compilations. The +# specific ionic theory for activity corrections has been used in +# the derivation of the stability constants when possible. +# +# Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, +# A.B., Nguyen-Trung, C., Wanner, H. (1992): Chemical Thermodynamics +# 1; Chemical Thermodynamics of Uranium. NEA OECD, Elsevier; +# +# Lemire, R.J., Fuger, J., Nitsche, H., Potter, P., Rand, M.H., +# Rydberg, J., Spahiu, K., Sullivan, J.C., Ullman, W.J., Vitorge, P., +# Wanner, H. (2001) Chemical Thermodynamics 4. Chemical +# thermodynamics of neptunium and plutonium. NEA OECD, Elsevier; +# +# Guillaumont, R., Fanghänel, J., Neck, V., Fuger, J., Palmer, D.A., +# Grenthe, I., Rand, M.H. (2003) Chemical Thermodynamics 5. Update on +# the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, +# Americium and Technetium. NEA OECD, Elsevier; +# +# Brown, P., Curti, E., Grambow, B. (with a collaboration from +# Ekberg, C.) (2005) Chemical Thermodynamics 8. Chemical +# Thermodynamics of Zirconium. NEA Data bank, OECD. North Holland +# Elsevier Science Publishers B.V., Amsterdam, Netherlands; +# +# Hummel, W., Anderegg, G., Rao, L., Puigdomènech, I., Tochiyama, O., +# (2005). Chemical Thermodynamics 9: Chemical Thermodynamics of +# Compounds and Complexes of U, Np, Pu, Am, Tc, Se, Ni and Zr with +# Selected Organic Ligands. NEA OECD. Elsevier. +# +# Gamsjäger, H., Bugajski, J., Gajda, T., Lemire, R.J. and Preis, W. +# (2005). Chemical Thermodynamics 6: Chemical Thermodynamics of +# Nickel. NEA OECD, Elsevier +# +# Olin, A., Noläng, B., Osadchii, E.G., Öhman, L.O. and Rosén, E. +# (2005). Chemical Thermodynamics 7: Chemical Thermodynamics of +# Selenium. NEA OECD, Elsevier +# +# Rand, M. H., J. Fuger, I. Grenthe, V. Neck and D. Rai. 2009. +# Chemical Thermodynamics of Thorium. Chemical Thermodynamics 11. NEA +# OECD. Issy-les- Moulineaux, France +# +# SIT coefficients have been implemented in the Thermochimie data +# base, following two purposes: +# +# - Ensure and make comprehensive the data selection with +# respect to species activity calculations, from the literature +# survey up to the extrapolation at the standard state. NEA TDB +# guidelines are currently applied here for consistency with the +# recommended values from this project; +# +# - Give relevant data sets for numerical applications under high +# ionic strength conditions. Modelling exercises are addressed to +# natural systems or material behaviour, which require large number of +# chemical equilibria. It is then needed to complete thermodynamic +# functions and SIT coefficients, in comparison to data sets available +# in literature. +# +# Data gaps for estabilty, entropy/enthalpy and SIT coefficients have +# been filled in by estimations. More detailed information about some +# of the methodologies used for data estimation can be found in the +# following references. Three main estimation methods have been +# followed for SIT interaction coefficients: a) by analogy to similar +# compounds, b) by correlation with "epsilon" of the same complex but +# with other ionic media (nitrate or perchlorate) and c) by using the +# approach of (Ciavatta, L.. (1990) The specific interaction theory +# in equilibrium analysis. Some empirical rules for estimating +# interaction coefficients of metal ion complexes. Annali di Chimica, +# 80, 255-263). +# +# Bruno, J., Duro, L., Cera, E., Grivé, M., El Aamrani, F., Rovira, +# M. (2001) Revision of the ThermoChimie Thermodynamic Database for +# radioelements. Version A. ANDRA report C.RP. 0ENQ.01.002 211 pp. +# +# Duro, L., Cera, E. And Bruno, J. (2002) Revision of the +# thermodynamic database for radioelements. Version B. Final report. +# ANDRA report C.RP.0ENQ.02-001. 352 pp. +# +# Duro, L., Cera, E., Grivé, M., Domènech, C., Gaona, X. and Bruno, +# J. (2006) Development of the ThermoChimie thermodynamic database. +# Janvier 2006. ANDRA report C.RP.0ENQ.06.0001. 373 pp. +# +# Colàs, E., Montoya, V., Gaona, X., Domènech, C., Grivé, M. and +# Duro, L. (2007) Development of ThermoChimie data base. Version 6. +# up-date. ANDRA report D.RP.0ENQ.07.0001. 362 pp. +# +# Montoya, V., Tamayo, A, Gaona, X, Grivé, M and Duro, L. (2008) +# Update of the ThermoChimie database. Reporting of new data +# selection 2007 Project ANDRA-TDB6-Task 1. Amphos 21 Progress Report +# vs.01. +# +# Gaona X., Tamayo A., Grivé M., Duro L. Review and assessment of +# enthalpy data: procedures for data estimation and final data +# selection for aqueous species. June 2008. Project ANDRA-TDB6- +# Task2. +# +# Duro L, Grivé M., Gaona X., Tamayo A (2009). Review and assessment +# of enthalpy data: procedures for data estimation and final data +# selection for solid compounds. December 2009. Project ANDRA- TDB6- +# Task2. v01. Amphos 21 internal report. +# +# Grivé M., Riba O., Montoya V. and Duro L. (2009) Update of the +# ThermoChimie database: Reporting of new data selection 2009. +# November 2009 Project ANDRA-TDB6-Task1. +# +# Gaona X., Montoya V., Colàs E., Grivé M., Duro L.. (2008) Review of +# the complexation of tetravalent actinides by ISA and gluconate +# under alkaline to hyperalkaline conditions. Journal of Contaminant +# Hydrology 102 (2008) 217–227. +# +# Blanc, P., Piantone, P., Lassin, A., Burnol, A. (2006) ThemoChimie: +# Sélection de constantes thermodynamiques pour les éléments +# majeours, le plom et le cadmium. ANDRA report C RP PSTR.07.0014 +# +# This version has to be periodically up-dated and tested. Kindly +# send comments or corrections to thermochimie@amphos21.com +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +Ag Ag+ 0 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am 243 +Am(+3) Am+3 0 Am 243 +Am(+4) Am+4 0 Am 243 +Am(+5) AmO2+ 0 Am 243 +Am(+6) AmO2+2 0 Am 243 +As AsO4-3 0 As 74.9216 +B B(OH)4- 0 B 10.811 +Ba Ba+2 0 Ba 137.327 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.011 +C(+4) CO3-2 2 CO3 12.011 +C(-4) CH4 0 CH4 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.411 +Cit Cit-3 0 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 +Cm Cm+3 0 Cm 247 +Cn Cn- 0 Cn 26.018 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 0 CrO4 51.9961 +Cr(+2) Cr+2 0 Cr 51.9961 +Cr(+3) Cr+3 0 Cr 51.9961 +Cr(+6) CrO4-2 0 CrO4 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+ 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu 63.546 +E e- 0 0 +Edta Edta-4 0 Edta 288.2134 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu 151.965 +Eu(+3) Eu+3 0 Eu 151.965 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe 55.847 +Fe(+3) Fe+3 0 Fe 55.847 +Glu HGlu- 0 Glu 195.1459 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 0 Hf 178.49 +Hg Hg+2 0 Hg 200.59 +Hg(+2) Hg+2 0 Hg 200.59 +Hg2(+2) Hg2+2 0 Hg2 401.18 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(+5) IO3- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +Isa HIsa- 0 HIsa 180.1548 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 0 Nb 92.9064 +Ni Ni+2 0 Ni 58.69 +Np NpO2+2 0 Np 237.048 +Np(+3) Np+3 0 Np 237.048 +Np(+4) Np+4 0 Np 237.048 +Np(+5) NpO2+ 0 Np 237.048 +Np(+6) NpO2+2 0 Np 237.048 +Nta Nta-3 0 Nta 188.1165 +O H2O 0 O 15.999 +O(0) O2 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 1 P 30.9738 +Pa Pa+4 0 Pa 231.0359 +Pa(+4) Pa+4 0 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 0 Pd 106.42 +Pu PuO2+2 0 Pu 244 +Pu(+3) Pu+3 0 Pu 244 +Pu(+4) Pu+4 0 Pu 244 +Pu(+5) PuO2+ 0 Pu 244 +Pu(+6) PuO2+2 0 Pu 244 +Pyrophos Pyrophos-4 0 Pyrophos 173.95 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 SO4 32.066 +S(+2) S2O3-2 0 S 32.066 +S(+3) S2O4-2 0 S2O4-2 128.128 +S(+4) SO3-2 0 S 32.066 +S(+6) SO4-2 0 SO4 32.066 +S(-2) HS- 1 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sb(+3) Sb(OH)3 0 Sb 121.76 +Sb(+5) Sb(OH)5 0 Sb 121.76 +Scn Scn- 0 Scn 58.084 +Se SeO4-2 0 Se 78.96 +Se(+4) SeO3-2 0 Se 78.96 +Se(+6) SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Si H4(SiO4) 0 Si 28.0855 +Sm Sm+3 0 Sm 150.36 +Sn Sn+2 0 Sn 118.71 +Sn(+2) Sn+2 0 Sn 118.71 +Sn(+4) Sn+4 0 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Tc TcO(OH)2 0 Tc 98 +Tc(+4) TcO(OH)2 0 Tc 98 +Tc(+6) TcO4-2 0 Tc 98 +Tc(+7) TcO4- 0 Tc 98 +Th Th+4 0 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 0 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +Zn Zn+2 0 Zn 65.39 +Zr Zr+4 0 Zr 91.22 + + +SIT +-epsilon + +(NpO2)2(OH)2+2 Cl- -0.248 +(NpO2)3(OH)5+ Cl- -0.226 +PuO2(OH)+ Cl- -0.003 +(PuO2)2(OH)2+2 Cl- -0.248 +PuO2Cl+ Cl- 0.318 +(UO2)2(OH)2+2 Cl- 0.69 +(UO2)3(OH)4+2 Cl- 0.5 +(UO2)3(OH)5+ Cl- 0.81 +Ag+ Cl- 0.031 +Al(OH)+2 Cl- 0.09 +Al(OH)2+ Cl- 0.09 +Al+3 Cl- 0.33 +Am(CO3)+ Cl- 0.129 +Am(H2PO4)+2 Cl- 0.191 +Am(NO3)+2 Cl- 0.191 +Am(OH)+2 Cl- -0.04 +Am(OH)2+ Cl- -0.29 +Am(SO4)+ Cl- 0.157 +Am+3 Cl- 0.23 +AmCl+2 Cl- 0.191 +AmCl2+ Cl- 0.129 +AmF+2 Cl- 0.191 +AmF2+ Cl- 0.129 +AmO2+ Cl- 0.09 +AmO2+2 Cl- 0.39 +Ba+2 Cl- 0.07 +Ca+2 Cl- 0.14 +Cd(HCO3)+ Cl- 0.2 +Cd+2 Cl- 0.16 +CdCl+ Cl- 0.127 +CdI+ Cl- 0.136 +Cm(OH)+2 Cl- -0.04 +Cm(OH)2+ Cl- -0.27 +Cm+3 Cl- 0.23 +CmCO3+ Cl- 0.35 +Cu+2 Cl- 0.08 +Eu(CO3)+ Cl- 0.129 +Eu(H2PO4)+2 Cl- 0.191 +Eu(NO3)+2 Cl- 0.191 +Eu(OH)+2 Cl- -0.04 +Eu(OH)2+ Cl- -0.29 +Eu(SO4)+ Cl- 0.157 +Eu+3 Cl- 0.23 +EuCl+2 Cl- 0.191 +EuCl2+ Cl- 0.129 +EuF+2 Cl- 0.191 +EuF2+ Cl- 0.129 +Fe(OH)+2 Cl- 0.186 +H+ Cl- 0.12 +Hf+4 Cl- 0.07 +Hg+2 Cl- 0.168 +Hg2+2 Cl- 0.054 +Ho(CO3)+ Cl- 0.129 +Ho(H2PO4)+2 Cl- 0.191 +Ho(NO3)+2 Cl- 0.191 +Ho(OH)+2 Cl- -0.04 +Ho(OH)2+ Cl- -0.29 +Ho(SO4)+ Cl- 0.157 +Ho+3 Cl- 0.23 +HoCl+2 Cl- 0.191 +HoCl2+ Cl- 0.129 +HoF+2 Cl- 0.191 +Mg+2 Cl- 0.19 +Mn+2 Cl- 0.13 +Na+ Cl- 0.03 +NH4+ Cl- -0.01 +Ni(HCO3)+ Cl- 0.085 +Ni(NO3)+ Cl- 0.06 +Ni(OH)+ Cl- -0.01 +Ni(Scn)+ Cl- 0.11 +Ni+2 Cl- 0.17 +NiCl+ Cl- 0.1 +NiF+ Cl- 0.065 +Np(CO3)+ Cl- 0.129 +Np(OH)+2 Cl- -0.04 +Np(OH)+3 Cl- 0.2 +Np(OH)2+ Cl- -0.29 +Np(OH)2+2 Cl- 0.1 +Np(OH)3+ Cl- 0.05 +Np(SO4)+ Cl- 0.157 +Np(SO4)+2 Cl- 0.232 +Np+3 Cl- 0.23 +Np+4 Cl- 0.4 +NpF2+2 Cl- 0.186 +NpF3+ Cl- 0.1 +NpO2(NO3)+ Cl- 0.22 +NpO2(OH)+ Cl- -0.003 +NpO2+ Cl- 0.09 +NpO2+2 Cl- 0.223 +NpO2Cl+ Cl- 0.318 +NpO2F+ Cl- 0.197 +Pa+4 Cl- 0.3 +PaO(OH)+2 Cl- 0.13 +Pb+2 Cl- 0.081 +PbF+ Cl- 0.14 +Pd+2 Cl- 0.16 +PdBr+ Cl- 0.175 +PdCl+ Cl- 0.175 +Pu(CO3)+ Cl- 0.129 +Pu(NO3)+2 Cl- 0.191 +Pu(OH)+2 Cl- -0.04 +Pu(OH)+3 Cl- 0.2 +Pu(OH)2+ Cl- -0.29 +Pu(OH)2+2 Cl- 0.1 +Pu(OH)3+ Cl- 0.05 +Pu(SO4)+ Cl- 0.157 +Pu(SO4)+2 Cl- 0.232 +Pu+3 Cl- 0.23 +Pu+4 Cl- 0.4 +PuBr+3 Cl- 0.1 +PuCl+3 Cl- 0.1 +PuF+3 Cl- 0.1 +PuF2+2 Cl- 0.177 +PuF3+ Cl- 0.1 +PuI+2 Cl- 0.191 +PuI+3 Cl- 0.1 +PuO2+ Cl- 0.129 +PuO2+2 Cl- 0.223 +PuO2F+ Cl- 0.197 +PuO2NO3+ Cl- 0.22 +Sm(CO3)+ Cl- 0.129 +Sm(H2PO4)+2 Cl- 0.191 +Sm(NO3)+2 Cl- 0.191 +Sm(OH)+2 Cl- -0.04 +Sm(OH)2+ Cl- -0.29 +Sm(SO4)+ Cl- 0.157 +Sm+3 Cl- 0.23 +SmCl+2 Cl- 0.191 +SmF+2 Cl- 0.191 +Sn(OH)+ Cl- 0.2 +Sn+2 Cl- 0.26 +Th(OH)+3 Cl- 0.2 +Th(OH)2+2 Cl- 0.1 +Th(OH)3+ Cl- 0.05 +Th+4 Cl- 0.25 +ThCl+3 Cl- 0.1 +ThF+3 Cl- 0.1 +ThF2+2 Cl- 0.186 +ThF3+ Cl- 0.1 +U(NO3)2+2 Cl- 0.236 +U(OH)+3 Cl- 0.2 +U(OH)2+2 Cl- 0.1 +U(OH)3+ Cl- 0.05 +U(SO4)+2 Cl- 0.149 +U+3 Cl- 0.23 +U+4 Cl- 0.36 +UCl+3 Cl- 0.1 +UF+3 Cl- 0.1 +UF2+2 Cl- 0.149 +UF3+ Cl- 0.1 +UO2(NO3)+ Cl- 0.22 +UO2(OH)+ Cl- -0.003 +UO2+ Cl- 0.18 +UO2+2 Cl- 0.21 +UO2Br+ Cl- 0.169 +UO2Cl+ Cl- 0.22 +UO2F+ Cl- 0.04 +Zn+2 Cl- 0.163 +(NpO2)2CO3(OH)3- Na+ 0 +(NpO2)3(CO3)6-6 Na+ -0.46 +(PuO2)3(CO3)6-6 Na+ -0.46 +(UO2)2(CO3)(OH)3- Na+ 0 +(UO2)2(NpO2)(CO3)6-6 Na+ 0.09 +(UO2)3(CO3)6-6 Na+ 0.37 +Ag(SeO3)- Na+ -0.024 +Am(CO3)2- Na+ -0.14 +Am(CO3)3-3 Na+ -0.23 +Am(CO3)5-6 Na+ -0.3 +Am(SO4)2- Na+ -0.05 +AmO2(CO3)- Na+ -0.18 +AmO2(CO3)2-3 Na+ -0.33 +AmO2(CO3)3-5 Na+ -0.53 +B(OH)4- Na+ -0.07 +Br- Na+ 0.05 +Cl- Na+ 0.03 +Cm(CO3)2- Na+ 0.34 +Cm(CO3)3-3 Na+ 0.16 +Cm(SO4)2- Na+ -0.05 +CO3-2 Na+ -0.08 +Eu(CO3)2- Na+ -0.05 +Eu(SO4)2- Na+ -0.05 +F- Na+ 0.02 +H(SeO3)- Na+ 0.02 +H(SeO4)- Na+ 0 +H(SO4)- Na+ -0.01 +H2(PO4)- Na+ -0.08 +H2(SiO4)-2 Na+ -0.1 +H3(SiO4)- Na+ -0.08 +Hg(SeO3)2-2 Na+ 0.008 +HMoO4- Na+ -0.099 +Ho(CO3)2- Na+ -0.05 +Ho(SO4)2- Na+ -0.05 +HPO4-2 Na+ -0.15 +I- Na+ 0.08 +IO3- Na+ -0.06 +Mo7O21(OH)3-3 Na+ -1.455 +Mo7O22(OH)2-4 Na+ -1.346 +Mo7O23(OH)-5 Na+ -1.145 +Mo7O24-6 Na+ -1.265 +MoO4-2 Na+ 0.034 +Ni(Cn)4-2 Na+ 0.185 +Ni(Cn)5-3 Na+ 0.25 +Ni(CO3)2-2 Na+ 0.003 +Ni(OH)3- Na+ 0.88 +Ni(Scn)3- Na+ 0.66 +Ni(SO4)2-2 Na+ -0.263 +NO3- Na+ -0.04 +Np(CO3)(OH)3- Na+ -0.11 +Np(CO3)2- Na+ -0.05 +Np(CO3)3-3 Na+ -0.15 +Np(CO3)4-4 Na+ -0.09 +Np(CO3)5-6 Na+ 0 +Np(OH)4(CO3)-2 Na+ -0.13 +Np(SO4)2- Na+ -0.05 +NpO2(CO3)- Na+ -0.18 +NpO2(CO3)2-2 Na+ -0.02 +NpO2(CO3)2-3 Na+ -0.33 +NpO2(CO3)2OH-4 Na+ -0.4 +NpO2(CO3)3-4 Na+ -0.4 +NpO2(CO3)3-5 Na+ -0.53 +NpO2(HPO4)2-2 Na+ -0.1 +NpO2(OH)2- Na+ -0.01 +NpO2(SO4)- Na+ -0.74 +NpO2(SO4)2-2 Na+ -0.12 +OH- Na+ 0.04 +Pb(OH)3- Na+ 0.02 +Pb(SO4)2-2 Na+ -0.52 +Pd(SO4)2-2 Na+ -0.12 +PdBr3- Na+ 0 +PdBr4-2 Na+ 0.1 +PdCl3- Na+ 0 +PdCl4-2 Na+ 0.1 +PO4-3 Na+ -0.25 +Pu(CO3)2- Na+ -0.05 +Pu(CO3)3-3 Na+ -0.15 +Pu(CO3)4-4 Na+ -0.09 +Pu(CO3)5-6 Na+ 0 +Pu(SO4)2- Na+ -0.05 +PuO2(CO3)2-2 Na+ -0.7 +PuO2(CO3)3-4 Na+ -0.2 +PuO2(CO3)3-5 Na+ -0.53 +PuO2(SO4)- Na+ -0.74 +PuO2(SO4)2-2 Na+ -0.12 +PuO2CO3- Na+ -0.18 +PuO2F3- Na+ 0 +Scn- Na+ 0.05 +SeO3-2 Na+ -0.08 +SeO4-2 Na+ -0.12 +Si2O2(OH)5- Na+ -0.08 +Si2O3(OH)4-2 Na+ -0.15 +Si3O5(OH)5-3 Na+ -0.25 +Si3O6(OH)3-3 Na+ -0.25 +Si4O7(OH)5-3 Na+ -0.25 +Sm(CO3)2- Na+ -0.05 +Sm(SO4)2- Na+ -0.05 +Sn(OH)3- Na+ 0.33 +SnBr3- Na+ -0.04 +SnCl3- Na+ -0.36 +SO3-2 Na+ -0.08 +SO4-2 Na+ -0.12 +Th(CO3)5-6 Na+ -0.3 +Th(OH)(CO3)4-5 Na+ -0.25 +Th(OH)2(CO3)2-2 Na+ -0.1 +Th(OH)3(CO3)- Na+ -0.05 +Th(OH)4(CO3)-2 Na+ -0.1 +U(CO3)4-4 Na+ -0.09 +U(CO3)5-6 Na+ -0.3 +UO2(CO3)2-2 Na+ -0.02 +UO2(CO3)3-4 Na+ -0.01 +UO2(CO3)3-5 Na+ -0.62 +UO2(OH)3- Na+ -0.09 +UO2(SO4)2-2 Na+ -0.12 +UO2F3- Na+ -0.14 +UO2F4-2 Na+ -0.3 +Zr(CO3)4-4 Na+ -0.09 +Zr(OH)6-2 Na+ -0.1 +ZrF5- Na+ -0.14 +ZrF6-2 Na+ -0.15 + + +SOLUTION_SPECIES + ++1.000Co+2 = Co+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -57.6 kJ/mol 98PLY/ZHA + + ++1.000Mn+2 = Mn+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -220.8 kJ/mol 95ROB/HEM + + ++1.000Cu+2 = Cu+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 64.9 kJ/mol 92GRE/FUG + + ++1.000Ca+2 = Ca+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -543 kJ/mol 89COX/WAG + + ++1.000Ni+2 = Ni+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -55.012 kJ/mol 05GAM/BUG + + ++1.000Hg+2 = Hg+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 170.21 kJ/mol 92GRE/FUG + + ++1.000Mg+2 +2.000NH3 = Mg(NH3)2+2 + log_k 0 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: -629.296 kJ/mol + + ++1.000Mg+2 = Mg+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -467 kJ/mol 89COX/WAG + + ++1.000Eu+3 = Eu+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -605.331 kJ/mol + + ++1.000Li+ = Li+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 = Sr+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -550.9 kJ/mol 84BUS/PLUS + + ++1.000Th+4 = Th+4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -769.019 kJ/mol 76FUG/OET + + ++1.000PuO2+2 = PuO2+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -822.036 kJ/mol 01LEM/FUG + + ++1.000K+ = K+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -252.14 kJ/mol 89COX/WAG + + ++1.000NpO2+2 = NpO2+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -860.733 kJ/mol 01LEM/FUG + + ++1.000Sm+3 = Sm+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -691.199 kJ/mol + + ++1.000Cd+2 = Cd+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -75.92 kJ/mol 89COX/WAG + + ++1.000Pyrophos-4 = Pyrophos-4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H4(SiO4) = H4(SiO4) + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1461.194 kJ/mol + + ++1.000Na+ = Na+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -240.34 kJ/mol 92GRE/FUG (89COX/WAG) + + ++1.000H+ = H+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + ++1.000Pd+2 = Pd+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 189.883 kJ/mol + + ++1.000Am+3 = Am+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -616.7 kJ/mol 95SIL/BID + + ++1.000Ra+2 = Ra+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -528.025 kJ/mol + + ++1.000Ho+3 = Ho+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -707.042 kJ/mol + + ++1.000Nb(OH)6- = Nb(OH)6- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1925.665 kJ/mol + + ++1.000e- = e- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + ++1.000Ba+2 = Ba+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -534.8 kJ/mol 95SIL/BID + + ++1.000Cn- = Cn- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 150.624 kJ/mol 92JOH/OEL + + ++1.000Cit-3 = Cit-3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1519.92 kJ/mol + + ++1.000Ox-2 = Ox-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -830.66 kJ/mol + + ++1.000Zn+2 = Zn+2 + log_k 0 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -153.39 kJ/mol 92GRE/FUG + + ++1.000H2(PO4)- = H2(PO4)- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1302.6 kJ/mol 89COX/WAG + + ++1.000Nta-3 = Nta-3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Edta-4 = Edta-4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1704.8 kJ/mol 05HUM/AND + + ++1.000HIsa- = HIsa- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cs+ = Cs+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -258 kJ/mol 95SIL/BID + + ++1.000HGlu- = HGlu- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hf+4 = Hf+4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -628.91 kJ/mol 99VAS/LYT + + ++1.000Sb(OH)3 = Sb(OH)3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -733.892 kJ/mol + + ++1.000B(OH)4- = B(OH)4- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1345.116 kJ/mol 99RAR/RAN + + ++1.000Fe+2 = Fe+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -90 kJ/mol 98CHI + + ++1.000Pb+2 = Pb+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 0.92 kJ/mol 89COX/WAG + + ++1.000MoO4-2 = MoO4-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -997 kJ/mol 74OHA + + ++1.000SeO4-2 = SeO4-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -603.5 kJ/mol 05OLI/NOL + + ++1.000Ag+ = Ag+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 105.79 kJ/mol 95SIL/BID + + ++1.000Al+3 = Al+3 + log_k 0 # + delta_h 0 kJ/mol # + # Enthalpy of formation: -538.4 kJ/mol 95POK/HEL + + ++1.000Rb+ = Rb+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -251.12 kJ/mol 92GRE/FUG + + ++1.000Pa+4 = Pa+4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -620 kJ/mol 85BAR/PAR + + ++1.000Zr+4 = Zr+4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -608.5 kJ/mol 05BRO/CUR + + ++1.000Cm+3 = Cm+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -615 kJ/mol 01KON + + ++1.000CrO4-2 = CrO4-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -879 kJ/mol + + ++1.000H2O = H2O + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 = Sn+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -8.9 kJ/mol 89COX/WAG + + ++1.000UO2+2 = UO2+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1019 kJ/mol 92GRE/FUG + + ++1.000TcO(OH)2 = TcO(OH)2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -749.32 kJ/mol + + ++1.000CO3-2 = CO3-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -675.23 kJ/mol 89COX/WAG + + ++1.000SO4-2 = SO4-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -909.34 kJ/mol 89COX/WAG + + ++1.000Cl- = Cl- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -167.08 kJ/mol 89COX/WAG + + ++1.000F- = F- + log_k 0 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: -335.35 kJ/mol 95SIL/BID + + ++1.000Br- = Br- + log_k 0 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: -121.41 kJ/mol 95SIL/BID + + ++1.000I- = I- + log_k 0 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -56.78 kJ/mol 92GRE/FUG + + ++1.000Scn- = Scn- + log_k 0 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: 76.4 kJ/mol 92GRE/FUG + + ++1.000AsO4-3 = AsO4-3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -888.14 kJ/mol 01LEM/FUG + + ++1.000NO3- = NO3- + log_k 0 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -206.85 kJ/mol 92GRE/FUG + + ++1.000Ca+2 +1.000Ox-2 = Ca(Ox) + log_k 3.19 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000Ox-2 = Ca(Ox)2-2 + log_k 4.02 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000H+ +1.000Cit-3 = Ca(H2Cit)+ + log_k 12.67 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000H+ +1.000Cit-3 = Ca(HCit) + log_k 9.28 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Cit-3 = Ca(Cit)- + log_k 4.8 #05HUM/AND + delta_h 0 kJ/mol # + # Enthalpy of formation: -2062.92 kJ/mol + + ++1.000Ca+2 +1.000Nta-3 = Ca(Nta)- + log_k 7.73 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000H+ +1.000Nta-3 = Ca(HNta) + log_k 13.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000H+ +2.000Nta-3 = Ca(HNta)2-2 + log_k 23.63 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000H+ +1.000Edta-4 = Ca(HEdta)- + log_k 16.23 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Edta-4 = Ca(Edta)-2 + log_k 12.69 #05HUM/AND + delta_h -22.2 kJ/mol # + # Enthalpy of formation: -2270 kJ/mol + + ++1.000Ca+2 +1.000HIsa- = Ca(HIsa)+ + log_k 1.7 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000HIsa- = Ca(Isa) + log_k -10.4 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000HGlu- = Ca(HGlu)+ + log_k 1.73 #52SCH/LIN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000HGlu- +1.000H2O = Ca(OH)(HGlu) + log_k -10.4 #02TIT/WIE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Th+4 -4.000H+ +2.000HGlu- +4.000H2O = CaTh(OH)4(HGlu)2 + log_k -0.6 #05TIT/WIE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000Cl- = CaCl2 + log_k -0.64 #97SVE/SHO + delta_h -5.858 kJ/mol # + # Enthalpy of formation: -883.018 kJ/mol + + ++1.000Ca+2 +1.000CrO4-2 = CaCrO4 + log_k 2.77 #00PER/PAL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Sm+3 -3.000H+ +3.000H2O = Ca(Sm(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Ca+2 +1.000Sm+3 -4.000H+ +4.000H2O = Ca2(Sm(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 +1.000Sm+3 -6.000H+ +6.000H2O = Ca3(Sm(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Eu+3 -3.000H+ +3.000H2O = Ca(Eu(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000Mg+2 -4.000H+ +4.000H2O = Mg4(OH)4+4 + log_k -39.75 #76BAE/MES + delta_h 229.186 kJ/mol # + # Enthalpy of formation: -2782.134 kJ/mol + + ++1.000Mg+2 +1.000Ox-2 = Mg(Ox) + log_k 3.56 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +2.000Ox-2 = Mg(Ox)2-2 + log_k 5.17 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +2.000H+ +1.000Cit-3 = Mg(H2Cit)+ + log_k 12.45 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000H+ +1.000Cit-3 = Mg(HCit) + log_k 8.96 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000Cit-3 = Mg(Cit)- + log_k 4.81 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000Nta-3 = Mg(Nta)- + log_k 6.79 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000H+ +1.000Edta-4 = Mg(HEdta)- + log_k 15.4 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000Edta-4 = Mg(Edta)-2 + log_k 10.9 #05HUM/AND + delta_h 19.8 kJ/mol # + # Enthalpy of formation: -2152 kJ/mol + + ++2.000Ca+2 +1.000Eu+3 -4.000H+ +4.000H2O = Ca2(Eu(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000B(OH)4- = MgB(OH)4+ + log_k 1.6 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 +1.000Eu+3 -6.000H+ +6.000H2O = Ca3(Eu(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -3.000H+ +1.000Ho+3 +3.000H2O = Ca(Ho(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Ca+2 -4.000H+ +1.000Ho+3 +4.000H2O = Ca2(Ho(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 -6.000H+ +1.000Ho+3 +6.000H2O = Ca3(Ho(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -3.000H+ +1.000Am+3 +3.000H2O = Ca(Am(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Ca+2 -4.000H+ +1.000Am+3 +4.000H2O = Ca2(Am(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 -6.000H+ +1.000Am+3 +6.000H2O = Ca3(Am(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -3.000H+ +1.000Cm+3 +3.000H2O = Ca(Cm(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Ca+2 -4.000H+ +1.000Cm+3 +4.000H2O = Ca2(Cm(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 -6.000H+ +1.000Cm+3 +6.000H2O = Ca3(Cm(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000H+ +1.000Ox-2 = Sr(HOx)+ + log_k 5.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Ox-2 = Sr(Ox) + log_k 2.54 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000H+ +2.000Ox-2 = Sr(HOx)2 + log_k 10.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000Ox-2 = Sr(Ox)2-2 + log_k 3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000H+ +1.000Cit-3 = Sr(H2Cit)+ + log_k 12.46 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000H+ +1.000Cit-3 = Sr(HCit) + log_k 9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Cit-3 = Sr(Cit)- + log_k 4.24 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000Cit-3 = Sr(Cit)2-4 + log_k 4.84 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 -1.000H+ +2.000Cit-3 +1.000H2O = Sr(Cit)2(OH)-5 + log_k -1.78 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Sr+2 -1.000H+ +1.000Cit-3 +1.000H2O = Sr2(Cit)(OH) + log_k 0.38 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Nta-3 = Sr(Nta)- + log_k 6.25 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000H+ +1.000Edta-4 = Sr(HEdta)- + log_k 14.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Edta-4 = Sr(Edta)-2 + log_k 10.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000Cl- = KCl + log_k -0.5 #97MAR/SMI + delta_h 4.184 kJ/mol #97MAR/SMI + # Enthalpy of formation: -415.036 kJ/mol + + ++1.000K+ +1.000H+ +1.000Nta-3 = K(HNta)- + log_k 10.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000Nta-3 = K(Nta)-2 + log_k 1.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000Edta-4 = K(Edta)-3 + log_k 1.8 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000Al+3 -4.000H+ +4.000H2O = KAl(OH)4 + log_k -24.22 # + delta_h 211.675 kJ/mol # + # Enthalpy of formation: -1722.185 kJ/mol 97POK/HEL + + ++1.000K+ -2.000H+ +1.000H2(PO4)- = KPO4-2 + log_k -18.26 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000H2(PO4)- = KH2PO4 + log_k 0.44 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000B(OH)4- = NaB(OH)4 + log_k -0.1 # + delta_h 1.226 kJ/mol # + # Enthalpy of formation: -1584.23 kJ/mol + + ++1.000Na+ +1.000H+ +1.000Nta-3 = Na(HNta)- + log_k 10.32 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000Nta-3 = Na(Nta)-2 + log_k 1.88 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000Edta-4 = Na(Edta)-3 + log_k 2.8 #05HUM/AND + delta_h -4 kJ/mol # + # Enthalpy of formation: -1949.14 kJ/mol + + ++2.000Na+ +1.000Pyrophos-4 = Na2(Pyrophos)-2 + log_k 2.29 #76SMI/MAR + delta_h 5.858 kJ/mol #76SMI/MAR + # Enthalpy of formation: -2761.716 kJ/mol + + ++1.000Na+ -1.000H+ +1.000H4(SiO4) = NaH3SiO4 + log_k -8.01 #97SVE/SHO + delta_h 7.728 kJ/mol # + # Enthalpy of formation: -1693.806 kJ/mol + + ++1.000Na+ -2.000H+ +1.000H2(PO4)- = NaPO4-2 + log_k -18.07 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000H2(PO4)- = NaH2PO4 + log_k 0.41 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 -1.000H+ +1.000H2(PO4)- = PbHPO4 + log_k 4.11 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000H2(PO4)- = Pb(H2PO4)+ + log_k -1.5 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 -4.000H+ +4.000H2O = Pb(OH)4-2 + log_k -38.9 #01PER/HEF + delta_h 197.474 kJ/mol # + # Enthalpy of formation: -944.926 kJ/mol + + ++1.000Co+2 +1.000SeO4-2 = Co(SeO4) + log_k 2.7 #05OLI/NOL + delta_h -3.654 kJ/mol # + # Enthalpy of formation: -664.754 kJ/mol + + ++1.000Co+2 -2.000H+ +2.000H2O = Co(OH)2 + log_k -18.6 #98PLY/ZHA + delta_h 105.707 kJ/mol # + # Enthalpy of formation: -523.553 kJ/mol + + ++1.000Co+2 -3.000H+ +3.000H2O = Co(OH)3- + log_k -31.7 #98PLY/ZHA + delta_h 160.297 kJ/mol # + # Enthalpy of formation: -754.792 kJ/mol + + ++1.000Co+2 -4.000H+ +4.000H2O = Co(OH)4-2 + log_k -46.42 #98PLY/ZHA + delta_h 214.483 kJ/mol # + # Enthalpy of formation: -986.436 kJ/mol + + ++1.000Co+2 -1.000H+ +1.000H2O = Co(OH)+ + log_k -9.23 #98PLY/ZHA + delta_h 45.962 kJ/mol # + # Enthalpy of formation: -297.468 kJ/mol + + ++2.000Co+2 -1.000H+ +1.000H2O = Co2(OH)+3 + log_k -9.83 #98PLY/ZHA + delta_h 30.03 kJ/mol # + # Enthalpy of formation: -371 kJ/mol 98PLY/ZHA + + ++4.000Co+2 -4.000H+ +4.000H2O = Co4(OH)4+4 + log_k -29.88 #98PLY/ZHA + delta_h 149.72 kJ/mol # + # Enthalpy of formation: -1224 kJ/mol 98PLY/ZHA + + ++1.000Co+2 +1.000CO3-2 = CoCO3 + log_k 4.23 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +1.000H+ +1.000CO3-2 = CoHCO3+ + log_k 12.22 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 -1.000H+ +1.000H2(PO4)- = CoHPO4 + log_k -4.15 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +1.000SO4-2 = CoSO4 + log_k 2.3 #97MAR/SMI + delta_h 2.092 kJ/mol #74NAU/RYZ + # Enthalpy of formation: -964.848 kJ/mol + + ++1.000Co+2 +1.000HS- = CoHS+ + log_k 5.67 #66KHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +2.000HS- = Co(HS)2 + log_k 8.77 #66KHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +1.000S2O3-2 = CoS2O3 + log_k 2.05 #51DEN/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +1.000F- = CoF+ + log_k 1.5 #97MAR/SMI + delta_h -0.631 kJ/mol # + # Enthalpy of formation: -393.581 kJ/mol + + ++1.000Co+2 +1.000Cl- = CoCl+ + log_k 0.57 #81TUR/WHI + delta_h -2.18 kJ/mol # + # Enthalpy of formation: -226.859 kJ/mol + + ++1.000Co+2 +2.000Cl- = CoCl2 + log_k 0.02 #06BLA/ING + delta_h 4.074 kJ/mol #06BLA/ING + # Enthalpy of formation: -387.686 kJ/mol + + ++1.000Co+2 +3.000Cl- = CoCl3- + log_k -1.71 #06BLA/ING + delta_h 6.688 kJ/mol #06BLA/ING + # Enthalpy of formation: -552.152 kJ/mol + + ++1.000Fe+2 -1.000e- = Fe+3 + log_k -13.01 # + delta_h 41 kJ/mol # + # Enthalpy of formation: -49 kJ/mol 98CHI + + ++1.000Fe+3 +2.000Br- = FeBr2+ + log_k 0.9 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000CO3-2 +1.000H2O = FeCO3OH + log_k 10.76 #05GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000CrO4-2 = FeCrO4+ + log_k 7.8 #96BAR/PAL + delta_h 19.1 kJ/mol #96BAR/PAL + # Enthalpy of formation: -908.9 kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000Ox-2 = Fe(HOx)+2 + log_k 9.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Ox-2 = Fe(Ox)+ + log_k 9.53 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000Ox-2 = Fe(Ox)2- + log_k 15.75 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +3.000Ox-2 = Fe(Ox)3-3 + log_k 20.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000H+ +1.000Cit-3 = Fe(H2Cit)+2 + log_k 30.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000Cit-3 = Fe(HCit)+ + log_k 13.56 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Cit-3 = Fe(Cit) + log_k 12.65 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000Cit-3 +1.000H2O = Fe(Cit)(OH)- + log_k 10.33 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -2.000H+ +1.000Cit-3 +2.000H2O = Fe(OH)2(Cit)-2 + log_k 2.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000H+ +2.000Cit-3 = Fe(HCit)2- + log_k 24.92 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +2.000Cit-3 = Fe(HCit)(Cit)-2 + log_k 19.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000Cit-3 = Fe(Cit)2-3 + log_k 18.15 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -2.000H+ +2.000Cit-3 +2.000H2O = Fe(Cit)2(OH)2-5 + log_k 3.44 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Fe+3 -2.000H+ +2.000Cit-3 +2.000H2O = Fe2(Cit)2(OH)2-2 + log_k 45 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Nta-3 = Fe(Nta) + log_k 18.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000Nta-3 +1.000H2O = Fe(OH)(Nta)- + log_k 14.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -2.000H+ +1.000Nta-3 +2.000H2O = Fe(OH)2(Nta)-2 + log_k 6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000Nta-3 = Fe(Nta)2-3 + log_k 27 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000Edta-4 = Fe(HEdta) + log_k 29.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Edta-4 = Fe(Edta)- + log_k 27.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000Edta-4 +1.000H2O = Fe(OH)(Edta)-2 + log_k 20.84 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -2.000H+ +1.000Edta-4 +2.000H2O = Fe(OH)2(Edta)-3 + log_k 10.06 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -3.000H+ +1.000Edta-4 +3.000H2O = Fe(OH)3(Edta)-4 + log_k 8.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Fe+3 -2.000H+ +2.000Edta-4 +2.000H2O = Fe2(OH)2(Edta)2-4 + log_k 68 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +6.000Cn- = Fe(Cn)6-3 + log_k 43.6 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000NO3- = Fe(NO3)+2 + log_k 0.95 #HATCHES 8.0 1996 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000H+ +1.000Pyrophos-4 = FeH2Pyrophos+ + log_k 26 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000SO4-2 = FeHSO4+2 + log_k 4.47 #90NOR/PLU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000S2O3-2 = FeS2O3+ + log_k 3.9 #82SCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Scn- = FeScn+2 + log_k 3.1 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +3.000Cl- = FeCl3 + log_k 1.13 #90NOR/PLU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +4.000Cl- = FeCl4- + log_k -0.79 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Br- = FeBr+2 + log_k 0.7 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000I- = FeI+2 + log_k 2.1 #96BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +3.000CO3-2 = Fe(CO3)3-3 + log_k 24.24 #05GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -4.000H+ +4.000H2O = Fe(OH)4-2 + log_k -46 #76BAE/MES in 99CHIa + delta_h 158.797 kJ/mol # + # Enthalpy of formation: -1074.523 kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000CO3-2 +1.000H2O = FeCO3OH- + log_k -4.03 #98KIN in 99CHIb + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000CO3-2 = Fe(CO3)2-2 + log_k 7.45 #98KIN in 99CHIb + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000Ox-2 = Fe(Ox) + log_k 4.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000Ox-2 = Fe(Ox)2-2 + log_k 6.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +3.000Ox-2 = Fe(Ox)3-4 + log_k 5.22 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000H+ +1.000Cit-3 = Fe(H2Cit)+ + log_k 24.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000Cit-3 = Fe(HCit) + log_k 10.02 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000Cit-3 = Fe(Cit)- + log_k 6.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000Cit-3 +1.000H2O = Fe(OH)(Cit)-2 + log_k 1.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000Nta-3 = Fe(HNta) + log_k 12.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000Nta-3 = Fe(Nta)- + log_k 10.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000Nta-3 +1.000H2O = Fe(OH)(Nta)-2 + log_k -0.12 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000Nta-3 = Fe(Nta)2-4 + log_k 13.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000Edta-4 = Fe(HEdta)- + log_k 18.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000Edta-4 = Fe(Edta)-2 + log_k 16.02 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000Edta-4 +1.000H2O = Fe(OH)(Edta)-3 + log_k 6.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -2.000H+ +1.000Edta-4 +2.000H2O = Fe(OH)2(Edta)-4 + log_k -4.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000CO3-2 = FeHCO3+ + log_k 11.77 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +6.000Cn- = Fe(Cn)6-4 + log_k 35.4 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000NH3 = Fe(NH3)+2 + log_k 1.3 #82SCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000NH3 = Fe(NH3)2+2 + log_k 2.1 #82SCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +4.000NH3 = Fe(NH3)4+2 + log_k 3.6 #82SCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000Cl- = FeCl2 + log_k -0.52 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +3.000Cl- = FeCl3- + log_k 1.02 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000HS- = Fe(HS)+ + log_k 4.34 #04CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000HS- = Fe(HS)2 + log_k 6.45 #04CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -8.000H+ -3.000e- +4.000H2O = MnO4-3 + log_k -113 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cu+2 +1.000e- = Cu+ + log_k 2.64 # + delta_h 6.77 kJ/mol # + # Enthalpy of formation: 71.67 kJ/mol 82WAG/EVA + + ++1.000Cu+2 +1.000SeO4-2 = Cu(SeO4) + log_k 2.2 #Upper value suggested in 05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000CO3-2 = CaCO3 + log_k 3.22 #96BOU + delta_h 14.83 kJ/mol # + # Enthalpy of formation: -1203.4 kJ/mol 96BOU + + ++1.000Ba+2 +1.000F- = BaF+ + log_k 0.4 # + delta_h 6.697 kJ/mol # + # Enthalpy of formation: -863.452 kJ/mol 97SVE/SHO + + ++1.000Ca+2 +1.000H+ +1.000CO3-2 = Ca(HCO3)+ + log_k 11.43 #96BOU + delta_h -23.597 kJ/mol # + # Enthalpy of formation: -1241.827 kJ/mol + + ++1.000Ca+2 +1.000Cl- = CaCl+ + log_k -0.29 #97SVE/SHO + delta_h 7.15 kJ/mol # + # Enthalpy of formation: -702.93 kJ/mol + + ++1.000Ca+2 +1.000SO4-2 = Ca(SO4) + log_k 2.31 #53BEL/GEO + delta_h 4.292 kJ/mol # + # Enthalpy of formation: -1448.048 kJ/mol + + ++1.000Ca+2 +1.000B(OH)4- = CaB(OH)4+ + log_k 1.8 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000F- = CaF+ + log_k 0.94 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + delta_h 17.238 kJ/mol # + # Enthalpy of formation: -861.112 kJ/mol + + ++1.000Ca+2 +1.000I- = CaI+ + log_k 0.14 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000I- = CaI2 + log_k -0.02 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000NH3 = Ca(NH3)+2 + log_k -0.1 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000NH3 = Ca(NH3)2+2 + log_k -0.7 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +3.000NH3 = Ca(NH3)3+2 + log_k -1.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +4.000NH3 = Ca(NH3)4+2 + log_k -2.6 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000H2(PO4)- = Ca(HPO4) + log_k -4.37 #68CHU/MAR + delta_h 17.565 kJ/mol # + # Enthalpy of formation: -1828.035 kJ/mol + + ++1.000Ca+2 -2.000H+ +1.000H2(PO4)- = Ca(PO4)- + log_k -13.11 #68CHU/MAR + delta_h 38.532 kJ/mol # + # Enthalpy of formation: -1807.068 kJ/mol + + ++1.000Ca+2 +1.000H2(PO4)- = Ca(H2PO4)+ + log_k 1.5 #68CHU/MAR + delta_h 7.777 kJ/mol # + # Enthalpy of formation: -1837.823 kJ/mol + + ++1.000Ca+2 +1.000Pyrophos-4 = Ca(Pyrophos)-2 + log_k 7.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000H+ +1.000Pyrophos-4 = Ca(HPyrophos)- + log_k 13.8 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000S2O3-2 = Cd(S2O3) + log_k 2.46 # + delta_h 5.405 kJ/mol # + # Enthalpy of formation: -722.801 kJ/mol 74NAU/RYZ + + ++1.000Cd+2 -1.000H+ -2.000e- +1.000Cn- +1.000HSe- = Cd(SeCn)+ + log_k 15.27 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- = Cd(SeCn)2 + log_k 29.39 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -3.000H+ -6.000e- +3.000Cn- +3.000HSe- = Cd(SeCn)3- + log_k 42.89 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -4.000H+ -8.000e- +4.000Cn- +4.000HSe- = Cd(SeCn)4-2 + log_k 56.71 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +2.000HS- = Cd(HS)2 + log_k 14.43 #99WAN/TES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000HS- = CdHS+ + log_k 7.38 #99WAN/TES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -1.000H+ +1.000H2(PO4)- = CdHPO4 + log_k -2.38 #01AYA/MAD + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000H4(SiO4) = Ca(H3SiO4)+ + log_k -8.83 #97SVE/SHO + delta_h 31.633 kJ/mol # + # Enthalpy of formation: -1972.561 kJ/mol + + ++1.000Ca+2 +1.000NO3- = Ca(NO3)+ + log_k 0.6 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000NO3- = Ca(NO3)2 + log_k 0.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000S2O3-2 = Ca(S2O3) + log_k 1.9 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de Hatches3.0) + #delta_h kJ/mol # + # Enthalpy of formation: -1191.5 kJ/mol + + ++1.000Cd+2 +1.000SeO4-2 = Cd(SeO4) + log_k 2.27 #05OLI/NOL + delta_h 8.3 kJ/mol #05OLI/NOL + # Enthalpy of formation: -671.12 kJ/mol + + ++1.000Zn+2 -1.000H+ -2.000e- +1.000Cn- +1.000HSe- = Zn(SeCn)+ + log_k 14.24 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Zn+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- = Zn(SeCn)2 + log_k 27.73 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Pyrophos-4 = Ni(Pyrophos)-2 + log_k 8.73 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000Pyrophos-4 = NiHPyrophos- + log_k 14.54 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -3.000H+ +1.000H2(PO4)- +2.000H2O = Ni(OH)2(HPO4)-2 + log_k -23.24 #95LEM + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Cl- = NiCl+ + log_k 0.08 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Ox-2 = Ni(Ox) + log_k 5.19 #05HUM/AND + delta_h 0 kJ/mol # + # Enthalpy of formation: -885.672 kJ/mol + + ++1.000Ni+2 +2.000Ox-2 = Ni(Ox)2-2 + log_k 7.64 #05HUM/AND + delta_h -7.8 kJ/mol # + # Enthalpy of formation: -1724.132 kJ/mol + + ++1.000Ni+2 +2.000H+ +1.000Cit-3 = Ni(H2Cit)+ + log_k 13.19 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000Cit-3 = Ni(HCit) + log_k 10.52 #05HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Cit-3 = Ni(Cit)- + log_k 6.76 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000Cit-3 = Ni(Cit)2-4 + log_k 8.5 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Nta-3 = Ni(Nta)- + log_k 12.75 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000Nta-3 = Ni(Nta)2-4 + log_k 16.95 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -1.000H+ +1.000Nta-3 +1.000H2O = Ni(OH)(Nta)-2 + log_k 1.47 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000Edta-4 = Ni(HEdta)- + log_k 24.2 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Edta-4 = Ni(Edta)-2 + log_k 20.54 #05HUM/AND + delta_h -26.1 kJ/mol # + # Enthalpy of formation: -1785.912 kJ/mol + + ++1.000Ni+2 +1.000NH3 = Ni(NH3)+2 + log_k 2.61 #70LET/ROC in 82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000NH3 = Ni(NH3)2+2 + log_k 4.76 #70LET/ROC in 82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +3.000NH3 = Ni(NH3)3+2 + log_k 6.79 #70LET/ROC in 82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +4.000NH3 = Ni(NH3)4+2 + log_k 8.34 #70LET/ROC in 82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000S2O3-2 = Ni(S2O3) + log_k 2.06 #51DEU/HEI in 64SIL/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000HS- = NiHS+ + log_k 5.5 #02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000HS- = Ni(HS)2 + log_k 11.1 #02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +4.000Cn- = Ni(Cn)4-2 + log_k 30.2 # + delta_h -180.7 kJ/mol #05GAM/BUG + # Enthalpy of formation: 353.688 kJ/mol + + ++1.000Ni+2 +5.000Cn- = Ni(Cn)5-3 + log_k 28.5 # + delta_h -191.1 kJ/mol #05GAM/BUG + # Enthalpy of formation: 490.638 kJ/mol + + ++1.000Ni+2 +1.000Scn- = Ni(Scn)+ + log_k 1.81 # + delta_h -11.8 kJ/mol #05GAM/BUG + # Enthalpy of formation: 9.588 kJ/mol + + ++1.000Ni+2 +2.000Scn- = Ni(Scn)2 + log_k 2.69 # + delta_h -21 kJ/mol #05GAM/BUG + # Enthalpy of formation: 76.788 kJ/mol + + ++1.000Ni+2 +3.000Scn- = Ni(Scn)3- + log_k 3.02 # + delta_h -29 kJ/mol #05GAM/BUG + # Enthalpy of formation: 145.188 kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000AsO4-3 = NiHAsO4 + log_k 14.5 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000H2O = Ca(OH)+ + log_k -12.78 #87GAR/PAR + delta_h 77.206 kJ/mol # + # Enthalpy of formation: -751.624 kJ/mol + + ++1.000Ca+2 +1.000IO3- = Ca(IO3)+ + log_k 0.4 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000CO3-2 = Mg(CO3) + log_k 2.98 #97SVE/SHO + delta_h 8.804 kJ/mol # + # Enthalpy of formation: -1133.426 kJ/mol + + ++1.000Mg+2 +1.000H+ +1.000CO3-2 = Mg(HCO3)+ + log_k 11.37 #95SHO/KOR + delta_h -12.859 kJ/mol # + # Enthalpy of formation: -1155.089 kJ/mol + + ++1.000Mg+2 +1.000SO4-2 = Mg(SO4) + log_k 2.23 #76SMI/MAR + delta_h 5.858 kJ/mol #76SMI/MAR + # Enthalpy of formation: -1370.482 kJ/mol + + ++1.000Mg+2 +1.000F- = MgF+ + log_k 1.8 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + delta_h 13.389 kJ/mol # + # Enthalpy of formation: -788.961 kJ/mol + + ++1.000Mg+2 +1.000I- = MgI+ + log_k 0.18 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000NH3 = Mg(NH3)+2 + log_k 0.1 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: -548.148 kJ/mol + + ++2.000Hg+2 +2.000e- = Hg2+2 + log_k 30.79 # + delta_h -173.55 kJ/mol # + # Enthalpy of formation: 166.87 kJ/mol 01LEM/FUG + + ++1.000Hg+2 -1.000H+ +1.000HSe- = HgSe + log_k 37.59 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hg+2 -2.000H+ +2.000HSe- = HgSe2-2 + log_k 32.63 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +3.000NH3 = Mg(NH3)3+2 + log_k -0.3 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: -710.444 kJ/mol + + ++1.000Mg+2 +4.000NH3 = Mg(NH3)4+2 + log_k -1 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: -791.592 kJ/mol + + ++1.000Mg+2 -2.000H+ +1.000H2(PO4)- = Mg(PO4)- + log_k -14.71 #81TUR/WHI + delta_h 31.17 kJ/mol #96BOU + # Enthalpy of formation: -1738.43 kJ/mol + + ++1.000Mg+2 -1.000H+ +1.000H2(PO4)- = Mg(HPO4) + log_k -4.3 #76SMI/MAR + delta_h 16.152 kJ/mol #76SMI/MAR + # Enthalpy of formation: -1753.448 kJ/mol + + ++1.000Mg+2 +1.000H2(PO4)- = Mg(H2PO4)+ + log_k 1.17 #81TUR/WHI + delta_h 13.514 kJ/mol #96BOU + # Enthalpy of formation: -1756.086 kJ/mol + + ++1.000Mg+2 +1.000Pyrophos-4 = Mg(Pyrophos)-2 + log_k 7.2 #76SMI/MAR + delta_h 12.542 kJ/mol # + # Enthalpy of formation: -2741.352 kJ/mol + + ++1.000Mg+2 +1.000S2O3-2 = Mg(S2O3) + log_k 1.82 #76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +2.000I- = PbI2 + log_k 3.15 #82HÖG + delta_h 7.106 kJ/mol # + # Enthalpy of formation: -105.534 kJ/mol + + ++1.000Pb+2 +1.000F- = PbF+ + log_k 2.27 #99LOT/OCH + delta_h -4.054 kJ/mol # + # Enthalpy of formation: -338.484 kJ/mol + + ++1.000Pb+2 +2.000F- = PbF2 + log_k 3.01 #99LOT/OCH + delta_h -8.881 kJ/mol # + # Enthalpy of formation: -678.661 kJ/mol + + ++1.000Pb+2 +2.000HS- = Pb(HS)2 + log_k 15.01 #06BLA/PIA + delta_h -65.579 kJ/mol # + # Enthalpy of formation: -97.259 kJ/mol + + ++1.000Pb+2 +3.000HS- = Pb(HS)3- + log_k 16.26 #06BLA/PIA + delta_h -73.328 kJ/mol # + # Enthalpy of formation: -121.308 kJ/mol + + ++1.000Pb+2 +1.000Pyrophos-4 = PbPyrophos-2 + log_k 8.33 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +4.000Cl- = CoCl4-2 + log_k -2.09 #06BLA/ING + delta_h 22.57 kJ/mol #06BLA/ING + # Enthalpy of formation: -703.35 kJ/mol + + ++1.000Mg+2 +1.000IO3- = Mg(IO3)+ + log_k 0.7 #estimation NEA87 08/2/95 ; + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 -1.000H+ +1.000H2O = Mg(OH)+ + log_k -11.68 #97SHO/SAS + delta_h 62.835 kJ/mol # + # Enthalpy of formation: -689.995 kJ/mol + + ++1.000Sr+2 -1.000H+ +1.000H2(PO4)- = Sr(HPO4) + log_k -4.7 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000H2(PO4)- = Sr(H2PO4)+ + log_k 0.83 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 -2.000H+ +1.000H2(PO4)- = Sr(PO4)- + log_k -13.56 #96BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Pyrophos-4 = Sr(Pyrophos)-2 + log_k 5.4 #76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000S2O3-2 = Sr(S2O3) + log_k 2.04 #76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ag+ -2.000H+ +2.000H2O = Ag(OH)2- + log_k -24 #76BAE/MES + delta_h 111.634 kJ/mol # + # Enthalpy of formation: -354.236 kJ/mol + + ++1.000Ag+ +2.000CO3-2 = Ag(CO3)2-3 + log_k 2.16 #97SVE/SHO + delta_h -28.044 kJ/mol # + # Enthalpy of formation: -1272.714 kJ/mol + + ++1.000Ag+ +1.000CO3-2 = AgCO3- + log_k 2.69 #97SVE/SHO + delta_h -22.832 kJ/mol # + # Enthalpy of formation: -592.272 kJ/mol + + ++1.000Ag+ +1.000NO3- = AgNO3 + log_k -0.29 #91BAL/NOR, 68WAG + delta_h -0.74 kJ/mol # + # Enthalpy of formation: -101.8 kJ/mol 82WAG/EVA + + ++1.000Ag+ +4.000Cl- = AgCl4-3 + log_k 5.51 #91BAL/NOR + delta_h -26.094 kJ/mol # + # Enthalpy of formation: -588.624 kJ/mol + + ++1.000Sr+2 -1.000H+ +1.000H2O = Sr(OH)+ + log_k -13.29 #76BAE/MES + delta_h 82.609 kJ/mol # + # Enthalpy of formation: -754.12 kJ/mol + + ++1.000Sr+2 +1.000CO3-2 = Sr(CO3) + log_k 2.81 #84BUS/PLU + delta_h 21.824 kJ/mol # + # Enthalpy of formation: -1204.306 kJ/mol + + ++1.000Sr+2 +1.000H+ +1.000CO3-2 = Sr(HCO3)+ + log_k 11.51 #84BUS/PLUS + delta_h 10.598 kJ/mol # + # Enthalpy of formation: -1215.533 kJ/mol + + ++1.000Sr+2 +1.000SO4-2 = Sr(SO4) + log_k 2.3 #06BLA/ING + delta_h 7.029 kJ/mol #06BLA/ING + # Enthalpy of formation: -1453.211 kJ/mol + + ++1.000Sr+2 +1.000Cl- = SrCl+ + log_k 0.23 #96BOU + delta_h 4.924 kJ/mol # + # Enthalpy of formation: -713.054 kJ/mol + + ++1.000Sr+2 +1.000F- = SrF+ + log_k 0.3 # + delta_h 16.74 kJ/mol # + # Enthalpy of formation: -869.51 kJ/mol + + ++1.000Sr+2 +2.000F- = SrF2 + log_k 2.02 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000I- = SrI+ + log_k 0.14 #estimation NEA87 01/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000I- = SrI2 + log_k -0.04 #estimation NEA87 01/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000NH3 = Sr(NH3)+2 + log_k -0.55 #estimation NEA87 08/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000NO3- = Sr(NO3)+ + log_k 0.6 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000NO3- = Sr(NO3)2 + log_k 0.31 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000IO3- = Sr(IO3)+ + log_k 0.33 #estimation NEA87 01/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000IO3- = Sr(IO3)2 + log_k -0.55 #estimation NEA87 01/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Cn- = Sr(Cn)+ + log_k 0.71 #estimation NEA87 08/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000Cn- = Sr(Cn)2 + log_k 0.2 #estimation NEA87 08/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000SO4-2 = K(SO4)- + log_k 0.88 #97SVE/SHO + delta_h 2.949 kJ/mol # + # Enthalpy of formation: -1158.531 kJ/mol + + ++1.000K+ +1.000I- = KI + log_k -1.57 #estimation NEA87 08/2/95 + delta_h 9.011 kJ/mol # + # Enthalpy of formation: -299.909 kJ/mol + + ++1.000K+ -1.000H+ +1.000H2(PO4)- = K(HPO4)- + log_k -6.4 #97MAR/SMI + delta_h 31.589 kJ/mol #97MAR/SMI + # Enthalpy of formation: -1523.151 kJ/mol + + ++1.000K+ +1.000Pyrophos-4 = K(Pyrophos)-3 + log_k 2.1 #76MAR/SMI + delta_h 7.113 kJ/mol #76MAR/SMI + # Enthalpy of formation: -2531.921 kJ/mol + + ++1.000K+ +1.000IO3- = K(IO3) + log_k 0.02 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000CO3-2 = Na(CO3)- + log_k 1.27 #90NOR/PLU + delta_h 37.279 kJ/mol #90NOR/PLU + # Enthalpy of formation: -878.291 kJ/mol + + ++1.000Na+ +1.000SO4-2 = Na(SO4)- + log_k 0.94 #99cap/hef + delta_h -2.81 kJ/mol # + # Enthalpy of formation: -1152.49 kJ/mol + + ++1.000Mg+2 +1.000Cl- = MgCl+ + log_k 0.35 #96BOU + delta_h -1.729 kJ/mol # + # Enthalpy of formation: -635.809 kJ/mol + + ++1.000Na+ +1.000I- = NaI + log_k -1.52 #estimation NEA87 08/2/95 + delta_h 7.252 kJ/mol # + # Enthalpy of formation: -289.868 kJ/mol + + ++1.000Al+3 +1.000Ox-2 = Al(Ox)+ + log_k 9.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +2.000Ox-2 = Al(Ox)2- + log_k 15.39 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +3.000Ox-2 = Al(Ox)3-3 + log_k 18.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Al+3 -2.000H+ +4.000Ox-2 +2.000H2O = Al2(Ox)4(OH)2-4 + log_k -6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Al+3 -3.000H+ +3.000Ox-2 +3.000H2O = Al3(Ox)3(OH)3 + log_k 16 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000Al+3 -4.000H+ +4.000Ox-2 +4.000H2O = Al4(Ox)4(OH)4 + log_k 21 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000H+ +1.000Cit-3 = Al(HCit)+ + log_k 12.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000Cit-3 = Al(Cit) + log_k 9.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +1.000Cit-3 +1.000H2O = Al(OH)(Cit)- + log_k 8.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +2.000Cit-3 = Al(Cit)2-3 + log_k 14.13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +2.000Cit-3 +1.000H2O = Al(Cit)2(OH)-4 + log_k 10.19 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Al+3 -4.000H+ +3.000Cit-3 +4.000H2O = Al3(Cit)3(OH)4-4 + log_k 20.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000Nta-3 = Al(Nta) + log_k 13.23 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000H+ +1.000Nta-3 = Al(HNta)+ + log_k 15.13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +1.000Nta-3 +1.000H2O = Al(OH)(Nta)- + log_k 6.79 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -2.000H+ +1.000Nta-3 +2.000H2O = Al(Nta)(OH)2-2 + log_k -0.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +2.000Nta-3 = Al(Nta)2-3 + log_k 20.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000H+ +1.000Edta-4 = Al(HEdta) + log_k 21.82 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000Edta-4 = Al(Edta)- + log_k 19.08 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +1.000Edta-4 +1.000H2O = Al(OH)(Edta)-2 + log_k 13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000S2O3-2 = Na(S2O3)- + log_k 0.61 # + delta_h 4.656 kJ/mol # + # Enthalpy of formation: -887.97 kJ/mol 82WAG/EVA + + ++1.000Al+3 -2.000H+ +1.000Edta-4 +2.000H2O = Al(OH)2(Edta)-3 + log_k 2.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -2.000H+ +1.000F- +2.000H2O = Al(OH)2F + log_k -4.21 # + delta_h 118.636 kJ/mol # + # Enthalpy of formation: -1326.774 kJ/mol 01TAG/SCH + + ++1.000Al+3 -2.000H+ +2.000F- +2.000H2O = Al(OH)2F2- + log_k -1.99 # + delta_h 134.839 kJ/mol # + # Enthalpy of formation: -1645.921 kJ/mol 01TAG/SCH + + ++1.000Al+3 -1.000H+ +1.000H4(SiO4) = AlH3SiO4+2 + log_k -2.38 #01TAG/SCH + delta_h 77.389 kJ/mol # + # Enthalpy of formation: -1922.205 kJ/mol + + ++1.000Al+3 -1.000H+ +2.000F- +1.000H2O = AlOHF2 + log_k 0.21 # + delta_h 139.337 kJ/mol # + # Enthalpy of formation: -1355.593 kJ/mol 01TAG/SCH + + ++1.000Na+ +1.000Al+3 -4.000H+ +4.000H2O = NaAl(OH)4 + log_k -23.63 # + delta_h 190.348 kJ/mol # + # Enthalpy of formation: -1731.712 kJ/mol 95POK/HEL + + ++1.000Al+3 +1.000H+ +1.000Ox-2 = Al(HOx)+2 + log_k 7.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000IO3- = Na(IO3) + log_k 0.06 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000SO4-2 = Fe(SO4)+ + log_k 4.1 #95BOU in 98CHI + delta_h 16.359 kJ/mol # + # Enthalpy of formation: -941.981 kJ/mol + + ++1.000Fe+3 +1.000Cl- = FeCl+2 + log_k 1.4 #95BOU in 98CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000Cl- = FeCl2+ + log_k 2.1 #95BOU in 98CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 -1.000H+ +1.000H4(SiO4) = Mg(H3SiO4)+ + log_k -8.58 #97SVE/SHO + delta_h 27.114 kJ/mol # + # Enthalpy of formation: -1901.08 kJ/mol + + ++1.000Cs+ +1.000Cit-3 = Cs(Cit)-2 + log_k 0.98 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000Br- = MgBr+ + log_k -0.14 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cs+ +1.000Edta-4 = Cs(Edta)-3 + log_k 1.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cs+ +1.000Nta-3 = Cs(Nta)-2 + log_k 0.85 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cs+ +1.000Br- = CsBr + log_k 0.09 # + delta_h 5.922 kJ/mol # + # Enthalpy of formation: -373.488 kJ/mol + + ++1.000Mg+2 +1.000SeO4-2 = Mg(SeO4) + log_k 2.2 #05OLI/NOL + delta_h -6.614 kJ/mol # + # Enthalpy of formation: -1077.114 kJ/mol + + ++1.000NpO2+2 -2.000H+ +2.000H2(PO4)- = NpO2(HPO4)2-2 + log_k -4.92 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +1.000Nta-3 = NpO2(Nta)- + log_k 11 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +1.000H2(PO4)- = NpO2H2PO4+ + log_k 3.32 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000NpO2+2 -5.000H+ +5.000H2O = (NpO2)3(OH)5+ + log_k -17.12 #01LEM/FUG + delta_h 110.667 kJ/mol # + # Enthalpy of formation: -3900.682 kJ/mol + + ++1.000TcO(OH)2 +1.000H+ +1.000Nta-3 -1.000H2O = TcO(OH)(Nta)-2 + log_k 13.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +1.000H+ +1.000CO3-2 = Tc(OH)3CO3- + log_k 10.96 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +2.000H+ -2.000H2O = TcO+2 + log_k 2.58 #97NGU/LAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +1.000H+ +2.000Nta-3 -1.000H2O = TcO(OH)(Nta)2-5 + log_k 11.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +1.000H+ +1.000Edta-4 -1.000H2O = TcO(OH)(Edta)-3 + log_k 19 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 -4.000H+ -3.000e- +1.000H2O = TcO4- + log_k -29.43 # + delta_h 305.75 kJ/mol # + # Enthalpy of formation: -729.4 kJ/mol 99RAR/RAN + + ++1.000Eu+3 +3.000CO3-2 = Eu(CO3)3-3 + log_k 14.8 #05VER/VIT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000e- = Eu+2 + log_k -5.97 # + delta_h 77.729 kJ/mol # + # Enthalpy of formation: -527.602 kJ/mol 92JOH/OEL + + ++1.000Eu+3 -1.000H+ +1.000H4(SiO4) = EuSiO(OH)3+2 + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000NO3- = Eu(NO3)+2 + log_k 0.8 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +3.000F- = EuF3 + log_k 10.6 #95SPA/BRU + delta_h -8.343 kJ/mol # + # Enthalpy of formation: -1619.724 kJ/mol + + ++1.000Ba+2 +1.000CO3-2 = Ba(CO3) + log_k 2.71 #86BUS/PLU + delta_h 14.841 kJ/mol #86BUS/PLU + # Enthalpy of formation: -1195.189 kJ/mol + + ++1.000Ba+2 +1.000SO4-2 = Ba(SO4) + log_k 2.7 #76SMI/MAR + delta_h 7.367 kJ/mol # + # Enthalpy of formation: -1436.773 kJ/mol + + ++1.000Fe+3 +1.000F- = FeF+2 + log_k 6.13 #92PEA/BER in 98CHI + delta_h 11.297 kJ/mol # + # Enthalpy of formation: -373.053 kJ/mol + + ++1.000Fe+3 +2.000F- = FeF2+ + log_k 10.8 #92PEA/BER in 98CHI + delta_h 19.665 kJ/mol # + # Enthalpy of formation: -700.035 kJ/mol + + ++1.000Mg+2 +2.000I- = MgI2 + log_k 0.03 #estimation NEA87 08/2/95 ; + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +3.000F- = FeF3 + log_k 14 #92PEA/BER in 98CHI + delta_h 22.595 kJ/mol # + # Enthalpy of formation: -1032.455 kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000H2(PO4)- = Fe(HPO4)+ + log_k 1.63 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H2(PO4)- = Fe(H2PO4)+2 + log_k 5.42 #USGS original + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000H4(SiO4) = Fe(H3SiO4)+2 + log_k 0.36 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Ox-2 = Sn(Ox) + log_k 6.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000H+ +1.000CO3-2 = SnHCO3+ + log_k 14.9 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000Ox-2 = Sn(Ox)2-2 + log_k 12.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 -1.000H+ +1.000Cl- +1.000H2O = Sn(OH)Cl + log_k -3.1 #52VAN/RHO recalculated in 02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +3.000Ox-2 = Sn(Ox)3-4 + log_k 17.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Cit-3 = Sn(Cit)- + log_k 8.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000Cit-3 = Sn(Cit)2-4 + log_k 11.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Nta-3 = Sn(Nta)- + log_k 13.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000H+ +1.000Edta-4 = Sn(H2Edta) + log_k 24.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000H+ +1.000Edta-4 = Sn(HEdta)- + log_k 23.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Edta-4 = Sn(Edta)-2 + log_k 24.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000CO3-2 = Sn(CO3)2-2 + log_k 17.85 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000CO3-2 = Sn(CO3) + log_k 9.72 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 -1.000H+ +1.000H2(PO4)- = SnHPO4 + log_k 2.29 #00CIA/MUL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 -2.000H+ +1.000H2(PO4)- = SnPO4- + log_k -1.56 #00CIA/MUL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +4.000Cl- = SnCl4-2 + log_k 3.33 #62HAI/ZOL in 99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000SeO3-2 = Fe(HSeO3)+2 + log_k 12.35 #01SEB/POT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000H2O = Fe(OH)+2 + log_k -2.19 #76BAE/MES in 98CHI + delta_h 43.514 kJ/mol # + # Enthalpy of formation: -291.316 kJ/mol + + ++1.000Fe+3 -2.000H+ +2.000H2O = Fe(OH)2+ + log_k -5.67 #76BAE/MES in 98CHI + delta_h 71.546 kJ/mol # + # Enthalpy of formation: -549.114 kJ/mol + + ++1.000Fe+3 -3.000H+ +3.000H2O = Fe(OH)3 + log_k -12.56 #91PEA/VER in 98CHI + delta_h 103.764 kJ/mol # + # Enthalpy of formation: -802.726 kJ/mol + + ++1.000Fe+3 -4.000H+ +4.000H2O = Fe(OH)4- + log_k -21.6 #76BAE/MES in 76CHI + delta_h 133.471 kJ/mol # + # Enthalpy of formation: -1058.849 kJ/mol + + ++1.000Sn+4 +4.000CO3-2 = Sn(CO3)4-4 + log_k 38.14 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +5.000CO3-2 = Sn(CO3)5-6 + log_k 44.47 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +2.000Cl- = SnCl2+2 + log_k 10.22 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +3.000Cl- = SnCl3+ + log_k 13.62 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +4.000Cl- = SnCl4 + log_k 14.85 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +5.000Cl- = SnCl5- + log_k 16.6 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +6.000Cl- = SnCl6-2 + log_k 17.24 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Fe+3 -2.000H+ +2.000H2O = Fe2(OH)2+4 + log_k -2.95 #91PEA/BER in 98CHI + delta_h 56.484 kJ/mol # + # Enthalpy of formation: -613.175 kJ/mol + + ++1.000Fe+2 +1.000Cl- = FeCl+ + log_k 0.14 #91PEA/BER in 98CHI + delta_h -0.078 kJ/mol # + # Enthalpy of formation: -257.158 kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000H2(PO4)- = Fe(HPO4) + log_k -3.61 #USGS original + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H2(PO4)- = Fe(H2PO4)+ + log_k 2.69 #USGS original + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000H+ +1.000Ox-2 = Th(HOx)+3 + log_k 11 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Ox-2 = Th(Ox)+2 + log_k 9.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000H+ +2.000Ox-2 = Th(HOx)2+2 + log_k 18.13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000Ox-2 = Th(Ox)2 + log_k 17.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +3.000Ox-2 = Th(Ox)3-2 + log_k 26.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +4.000Ox-2 = Th(Ox)4-4 + log_k 29.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +4.000H+ +4.000Ox-2 = Th(HOx)4 + log_k 24.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Th+4 -1.000H+ +1.000Ox-2 +1.000H2O = Th2(Ox)(OH)+5 + log_k 26.24 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Cit-3 = Th(Cit)+ + log_k 16.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000Cit-3 = Th(Cit)2-2 + log_k 25.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Nta-3 = Th(Nta)+ + log_k 17.15 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -1.000H+ +1.000Nta-3 +1.000H2O = Th(OH)(Nta) + log_k 25.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -2.000H+ +1.000Nta-3 +2.000H2O = Th(OH)2(Nta)- + log_k 35.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000H+ +1.000Edta-4 = Th(HEdta)+ + log_k 28.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Edta-4 = Th(Edta) + log_k 26.95 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -1.000H+ +1.000Edta-4 +1.000H2O = Th(OH)(Edta)- + log_k 19.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000Th+4 -12.000H+ +12.000H2O = Th4(OH)12+4 + log_k -26.7 #02NEC/MUL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -6.000H+ +1.000H2(PO4)- +4.000H2O = Th(OH)4PO4-3 + log_k -34.45 #94ÖST + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +3.000SO4-2 = Th(SO4)3-2 + log_k 12.77 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -1.000H+ +4.000CO3-2 +1.000H2O = Th(OH)(CO3)4-5 + log_k 21.8 #06ALT/NEC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -2.000H+ +1.000CO3-2 +2.000H2O = Th(OH)2(CO3) + log_k 2.7 #06ALT/NEC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -2.000H+ +2.000CO3-2 +2.000H2O = Th(OH)2(CO3)2-2 + log_k 9 #06ALT/NEC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +1.000CO3-2 +4.000H2O = Th(OH)4(CO3)-2 + log_k -15.4 #06ALT/NEC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -3.000H+ +1.000HIsa- +3.000H2O = Th(OH)3(HIsa) + log_k -5.65 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -3.000H+ +2.000HIsa- +3.000H2O = Th(OH)3(HIsa)2- + log_k -3.5 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +1.000HIsa- +4.000H2O = Th(OH)4(HIsa)- + log_k -11.4 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +2.000HIsa- +4.000H2O = Th(OH)4(HIsa)2-2 + log_k -11.4 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Th+4 -4.000H+ +2.000HIsa- +4.000H2O = CaTh(OH)4(HIsa)2 + log_k -3.6 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -3.000H+ +1.000HGlu- +3.000H2O = Th(OH)3(HGlu) + log_k -6.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +1.000HGlu- +4.000H2O = Th(OH)4(HGlu)- + log_k -13.2 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -5.000H+ +1.000HGlu- +4.000H2O = Th(OH)4(Glu)-2 + log_k -22.4 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Th+4 -2.000H+ +2.000Edta-4 +2.000H2O = (Th(OH)(Edta))2-2 + log_k 43.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -1.000H+ +1.000H4(SiO4) = UO2SiO(OH)3+ + log_k -1.84 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 +2.000Cit-3 = (UO2)2(Cit)2-2 + log_k 21.3 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++11.000UO2+2 -12.000H+ +6.000CO3-2 +12.000H2O = (UO2)11(CO3)6(OH)12-2 + log_k 36.43 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -6.000H+ -6.000e- +1.000Br- +3.000H2O = UO2BrO3+ + log_k -145.54 #92GRE/FUG + delta_h 912.3 kJ/mol # + # Enthalpy of formation: -1085.6 kJ/mol + + ++1.000UO2+2 -6.000H+ -6.000e- +1.000Cl- +3.000H2O = UO2ClO3+ + log_k -145.74 #92GRE/FUG + delta_h 916.67 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1126.9 kJ/mol + + ++1.000UO2+2 +1.000Ox-2 = UO2(Ox) + log_k 7.13 #05HUM/AND + delta_h 25.36 kJ/mol # + # Enthalpy of formation: -1824.3 kJ/mol 05HUM/AND + + ++1.000UO2+2 +2.000Ox-2 = UO2(Ox)2-2 + log_k 11.65 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +3.000Ox-2 = UO2(Ox)3-4 + log_k 13.8 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000H+ +1.000Cit-3 = UO2(HCit) + log_k 11.36 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000Cit-3 = UO2(Cit)- + log_k 8.96 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000H+ +1.000Nta-3 = UO2(HNta) + log_k 9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000Nta-3 = UO2(Nta)- + log_k 10.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000H+ +1.000Edta-4 = UO2(HEdta)- + log_k 19.61 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000Edta-4 = UO2(Edta)-2 + log_k 13.7 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 +1.000Edta-4 = (UO2)2(Edta) + log_k 20.6 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +3.000SO4-2 = UO2(SO4)3-4 + log_k 3.02 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +2.000SeO4-2 = UO2(SeO4)2-2 + log_k 3.1 #99DJO/PIZ recalculated in 05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -6.000H+ -6.000e- +1.000I- +3.000H2O = UO2IO3+ + log_k -109.56 #92GRE/FUG + delta_h 704.37 kJ/mol # + # Enthalpy of formation: -1228.9 kJ/mol + + ++1.000UO2+2 -12.000H+ -12.000e- +2.000I- +6.000H2O = UO2(IO3)2 + log_k -219.54 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000HIsa- = UO2(HIsa)+ + log_k 3.7 #04RAO/GAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +2.000HIsa- = UO2(HIsa)2 + log_k 6.6 #04RAO/GAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +3.000HIsa- = UO2(HIsa)3- + log_k 8.5 #04RAO/GAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -4.000H+ +1.000HIsa- +4.000H2O = UO2(OH)4(HIsa)-3 + log_k -28.1 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000H2O = Fe(OH)+ + log_k -9.5 #76BAE/MES in 99CHIa + delta_h 55.304 kJ/mol # + # Enthalpy of formation: -320.526 kJ/mol + + ++1.000Fe+2 +1.000SeO4-2 = Fe(SeO4) + log_k 2.71 #01SEB/POT + delta_h -12.601 kJ/mol # + # Enthalpy of formation: -706.101 kJ/mol + + ++1.000Mn+2 +1.000H+ +1.000CO3-2 = Mn(HCO3)+ + log_k 11.61 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000SO4-2 = Mn(SO4) + log_k 2.25 #95CHI + delta_h 14.1 kJ/mol # + # Enthalpy of formation: -1115.99 kJ/mol + + ++1.000Mn+2 +1.000Cl- = MnCl+ + log_k 0.3 # + delta_h 18.466 kJ/mol # + # Enthalpy of formation: -369.364 kJ/mol + + ++1.000Mn+2 +2.000Cl- = MnCl2 + log_k 0.25 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +3.000Cl- = MnCl3- + log_k -0.31 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000I- = MnI+ + log_k 0.23 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000NH3 = Mn(NH3)+2 + log_k 0.7 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +2.000NH3 = Mn(NH3)2+2 + log_k 1.2 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -1.000H+ +1.000H2(PO4)- = Mn(HPO4) + log_k -3.26 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000Pyrophos-4 = Mn(Pyrophos)-2 + log_k 6 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000S2O3-2 = Mn(S2O3) + log_k 1.9 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000NO3- = PuO2NO3+ + log_k 0.3 #In analogy to U + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000Ox-2 = PuO2(Ox) + log_k 7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +2.000Ox-2 = PuO2(Ox)2-2 + log_k 10.5 #73POR/PAO in 96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000Nta-3 = PuO2(Nta)- + log_k 11 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+ -1.000H+ +1.000H2O = PuO2OH + log_k -11.3 #01LEM/FUG + delta_h 71.826 kJ/mol # + # Enthalpy of formation: -1124.131 kJ/mol + + ++1.000PuO2+ +1.000CO3-2 = PuO2CO3- + log_k 5.12 #01LEM/FUG + delta_h 44.874 kJ/mol # + # Enthalpy of formation: -1540.483 kJ/mol + + ++1.000PuO2+ +1.000Nta-3 = PuO2(Nta)-2 + log_k 7.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+ +4.000H+ +1.000e- -2.000H2O = Pu+4 + log_k 17.45 # + delta_h -201.428 kJ/mol # + # Enthalpy of formation: -539.895 kJ/mol 01LEM/FUG + + ++1.000Pu+4 +1.000Ox-2 = Pu(Ox)+2 + log_k 11.4 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +2.000Ox-2 = Pu(Ox)2 + log_k 20.6 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +3.000Ox-2 = Pu(Ox)3-2 + log_k 26.5 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +4.000Ox-2 = Pu(Ox)4-4 + log_k 28.3 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000Nta-3 = Pu(Nta)+ + log_k 21 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000Edta-4 = Pu(Edta) + log_k 31.8 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -2.000H+ +2.000CO3-2 +2.000H2O = Pu(CO3)2(OH)2-2 + log_k 16.76 #99RAI/HES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000H+ +1.000H2(PO4)- = PuH3PO4+4 + log_k 4.54 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -3.000H+ +1.000HIsa- +3.000H2O = Pu(OH)3(HIsa) + log_k 4.75 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -3.000H+ +2.000HIsa- +3.000H2O = Pu(OH)3(HIsa)2- + log_k 6.86 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -4.000H+ +1.000HIsa- +4.000H2O = Pu(OH)4(HIsa)- + log_k -3.6 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -4.000H+ +2.000HIsa- +4.000H2O = Pu(OH)4(HIsa)2-2 + log_k 0.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -3.000H+ +1.000HGlu- +3.000H2O = Pu(OH)3(HGlu) + log_k 4.75 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -4.000H+ +1.000HGlu- +4.000H2O = Pu(OH)4(HGlu)- + log_k -2.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 -2.000H+ +1.000H2(PO4)- = PuPO4 + log_k -7.92 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 -4.000H+ +2.000H2(PO4)- = Pu(PO4)2-3 + log_k -19.73 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000Nta-3 = Pu(Nta) + log_k 13.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000H+ +1.000Edta-4 = Pu(HEdta) + log_k 22.02 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000Edta-4 = Pu(Edta)- + log_k 20.18 #05HUM/AND + delta_h -8.7 kJ/mol # + # Enthalpy of formation: -2305.29 kJ/mol + + ++1.000Mn+2 +1.000Scn- = Mn(Scn)+ + log_k 1.4 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000IO3- = Mn(IO3)+ + log_k 0.84 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +2.000IO3- = Mn(IO3)2 + log_k 0.13 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000SeO4-2 = Mn(SeO4) + log_k 2.43 #05OLI/NOL + delta_h -1.282 kJ/mol # + # Enthalpy of formation: -825.582 kJ/mol + + ++1.000Mn+2 -1.000H+ +1.000H2O = Mn(OH)+ + log_k -10.59 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -3.000H+ +3.000H2O = Mn(OH)3- + log_k -34.8 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -2.000H+ +2.000H2O = U(OH)2+2 + log_k -1.1 #01NEC/KIM + delta_h 59.974 kJ/mol # + # Enthalpy of formation: -1102.886 kJ/mol + + ++1.000U+4 -3.000H+ +3.000H2O = U(OH)3+ + log_k -4.7 #01NEC/KIM + delta_h 82.944 kJ/mol # + # Enthalpy of formation: -1365.746 kJ/mol + + ++6.000U+4 -15.000H+ +15.000H2O = U6(OH)15+9 + log_k -16.9 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000Nta-3 = U(Nta)+ + log_k 20 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000Edta-4 = U(Edta) + log_k 29.5 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -1.000H+ +1.000Edta-4 +1.000H2O = U(OH)(Edta)- + log_k 24.6 #63ERM/KRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -3.000H+ +1.000HIsa- +3.000H2O = U(OH)3(HIsa) + log_k 0.29 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -3.000H+ +2.000HIsa- +3.000H2O = U(OH)3(HIsa)2- + log_k 2.4 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -4.000H+ +1.000HIsa- +4.000H2O = U(OH)4(HIsa)- + log_k -6.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -4.000H+ +2.000HIsa- +4.000H2O = U(OH)4(HIsa)2-2 + log_k -5.1 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -3.000H+ +1.000HGlu- +3.000H2O = U(OH)3(HGlu) + log_k 0.29 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -4.000H+ +1.000HGlu- +4.000H2O = U(OH)4(HGlu)- + log_k -5.94 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -2.000H+ +1.000Edta-4 +2.000H2O = U(OH)2(Edta)-2 + log_k 16.5 #63ERM/KRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000U+4 -2.000H+ +2.000Edta-4 +2.000H2O = (U(OH)(Edta))2-2 + log_k 51.7 #63ERM/KRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ -1.000H+ +1.000H2O = K(OH) + log_k -14.46 #76BAE/MES + delta_h 66.438 kJ/mol # + # Enthalpy of formation: -471.532 kJ/mol + + ++1.000K+ +1.000NO3- = K(NO3) + log_k -0.15 #88CAH/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 -2.000H+ +1.000H2(PO4)- = NpPO4 + log_k -7.83 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 -4.000H+ +2.000H2(PO4)- = Np(PO4)2-3 + log_k -19.57 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 -1.000H+ +1.000H2(PO4)- = NpHPO4+ + log_k -1.78 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 +1.000Nta-3 = Np(Nta) + log_k 13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 +1.000Edta-4 = Np(Edta)- + log_k 19.9 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 -2.000H+ +2.000H2(PO4)- = Np(HPO4)2- + log_k -5.38 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -2.000H+ +2.000H2O = Np(OH)2+2 + log_k 0.35 #03GUI/FAN + delta_h 54.53 kJ/mol # + # Enthalpy of formation: -1073.152 kJ/mol + + ++1.000Np+4 -3.000H+ +3.000H2O = Np(OH)3+ + log_k -2.8 #01NEC/KIM, 99NEC + delta_h 74.932 kJ/mol # + # Enthalpy of formation: -1338.58 kJ/mol + + ++1.000Np+4 -4.000H+ +1.000CO3-2 +4.000H2O = Np(OH)4(CO3)-2 + log_k -6.83 #93ERI/NDA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -2.000H+ +2.000CO3-2 +2.000H2O = Np(OH)2(CO3)2-2 + log_k 15.17 #99RAI/HES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000Br- = NpBr+3 + log_k 1.55 #Estimated by correlation with An(IV) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000Ox-2 = Np(Ox)+2 + log_k 12.4 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000Nta-3 = Np(Nta)+ + log_k 20.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +2.000Nta-3 = Np(Nta)2-2 + log_k 36.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000Edta-4 = Np(Edta) + log_k 31.2 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -4.000H+ +1.000HIsa- +4.000H2O = Np(OH)4(HIsa)- + log_k -4.06 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -4.000H+ +2.000HIsa- +4.000H2O = Np(OH)4(HIsa)2-2 + log_k -2.2 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -3.000H+ +1.000HIsa- +3.000H2O = Np(OH)3(HIsa) + log_k 3.27 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -3.000H+ +2.000HIsa- +3.000H2O = Np(OH)3(HIsa)2- + log_k 5.38 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -3.000H+ +1.000HGlu- +3.000H2O = Np(OH)3(HGlu) + log_k 3.27 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -4.000H+ +1.000HGlu- +4.000H2O = Np(OH)4(HGlu)- + log_k -3.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ -2.000H+ +2.000H2O = NpO2(OH)2- + log_k -23.6 #01LEM/FUG + delta_h 118.61 kJ/mol # + # Enthalpy of formation: -1431.23 kJ/mol + + ++1.000NpO2+ -1.000H+ +2.000CO3-2 +1.000H2O = NpO2(CO3)2OH-4 + log_k -5.31 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000Ox-2 = NpO2(Ox)- + log_k 3.9 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +2.000Ox-2 = NpO2(Ox)2-3 + log_k 5.8 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000Cit-3 = NpO2(Cit)-2 + log_k 3.68 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000H+ +1.000Nta-3 = NpO2(HNta)- + log_k 11.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000Nta-3 = NpO2(Nta)-2 + log_k 7.46 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ -1.000H+ +1.000Nta-3 +1.000H2O = NpO2(OH)(Nta)-3 + log_k -4.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000H+ +1.000Edta-4 = NpO2(HEdta)-2 + log_k 17.06 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000Edta-4 = NpO2(Edta)-3 + log_k 9.23 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +4.000H+ +1.000e- -2.000H2O = Np+4 + log_k 10.21 # + delta_h -149.501 kJ/mol # + # Enthalpy of formation: -556.022 kJ/mol 01LEM/FUG + + ++1.000NpO2+ -1.000H+ +1.000H2(PO4)- = NpO2HPO4- + log_k -4.26 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +2.000H+ +1.000Edta-4 = NpO2(H2Edta)- + log_k 22.51 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000NpO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (NpO2)2CO3(OH)3- + log_k -2.87 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ba+2 +1.000Cl- = BaCl+ + log_k 0.06 # + delta_h 11.479 kJ/mol # + # Enthalpy of formation: -690.399 kJ/mol 97SVE/SHO + + ++1.000Sm+3 +3.000CO3-2 = Sm(CO3)3-3 + log_k 14.8 #05VER/VIT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++10.000H+ +8.000e- +2.000SO4-2 -5.000H2O = S2O3-2 + log_k 38.56 # + delta_h -262.756 kJ/mol # + # Enthalpy of formation: -652.286 kJ/mol 04CHI + + ++8.000H+ +6.000e- +2.000SO4-2 -4.000H2O = S2O4-2 + log_k 10.7 # + delta_h -78.14 kJ/mol # + # Enthalpy of formation: -735.5 kJ/mol 82WAG/EVA + + ++4.000H+ +2.000e- +1.000SO4-2 -2.000H2O = SO2 + log_k 5.41 # + delta_h 13.9 kJ/mol # + # Enthalpy of formation: -323.78 kJ/mol 85GOL/PAR + + ++16.000H+ +14.000e- +2.000SO4-2 -8.000H2O = S2-2 + log_k 56.85 # + delta_h -432.92 kJ/mol # + # Enthalpy of formation: 35.04 kJ/mol 04CHI + + ++24.000H+ +20.000e- +3.000SO4-2 -12.000H2O = S3-2 + log_k 94.57 # + delta_h -676 kJ/mol # + # Enthalpy of formation: 25.94 kJ/mol 74NAU/RYZ + + ++32.000H+ +26.000e- +4.000SO4-2 -16.000H2O = S4-2 + log_k 131.19 # + delta_h -912.91 kJ/mol # + # Enthalpy of formation: 23.01 kJ/mol 74NAU/RYZ + + ++40.000H+ +32.000e- +5.000SO4-2 -20.000H2O = S5-2 + log_k 167.59 # + delta_h -1148.56 kJ/mol # + # Enthalpy of formation: 21.34 kJ/mol 74NAU/RYZ + + ++12.000H+ +8.000e- +3.000SO4-2 -6.000H2O = S3O6-2 + log_k 25.96 # + delta_h -154.296 kJ/mol # + # Enthalpy of formation: -1167.336 kJ/mol 04CHI + + ++20.000H+ +14.000e- +4.000SO4-2 -10.000H2O = S4O6-2 + log_k 76.32 # + delta_h -445.178 kJ/mol # + # Enthalpy of formation: -1224.238 kJ/mol 04CHI + + ++28.000H+ +20.000e- +5.000SO4-2 -14.000H2O = S5O6-2 + log_k 97.28 # + delta_h -630.624 kJ/mol # + # Enthalpy of formation: -1175.704 kJ/mol 04CHI + + +-2.000e- +2.000SO4-2 = S2O8-2 + log_k -65.38 # + delta_h 473.98 kJ/mol # + # Enthalpy of formation: -1344.7 kJ/mol 82WAG/EVA + + +-1.000H+ -2.000e- +1.000SO4-2 +1.000H2O = HSO5- + log_k -60.21 # + delta_h 419.54 kJ/mol # + # Enthalpy of formation: -775.63 kJ/mol 88SHO/HEL + + ++9.000H+ +8.000e- +1.000SO4-2 -4.000H2O = HS- + log_k 33.69 # + delta_h -250.28 kJ/mol # + # Enthalpy of formation: -16.3 kJ/mol 89COX/WAG + + +-2.000e- +2.000Cl- = Cl2 + log_k -47.21 # + delta_h 310.76 kJ/mol # + # Enthalpy of formation: -23.4 kJ/mol 82WAG/EVA + + ++1.000Ho+3 +2.000Cl- = HoCl2+ + log_k -0.29 #81TUR/WHI + delta_h 36.3 kJ/mol # + # Enthalpy of formation: -1004.902 kJ/mol + + +-8.000H+ -8.000e- +1.000Cl- +4.000H2O = ClO4- + log_k -188.09 # + delta_h 1182.3 kJ/mol # + # Enthalpy of formation: -128.1 kJ/mol 89COX/WAG + + ++1.000Al+3 +1.000IO3- = Al(IO3)+2 + log_k 2.46 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +2.000IO3- = Al(IO3)2+ + log_k 4.3 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +1.000H2O = Al(OH)+2 + log_k -4.95 #95POK/HEL + delta_h 49.76 kJ/mol # + # Enthalpy of formation: -774.47 kJ/mol + + ++1.000Al+3 -2.000H+ +2.000H2O = Al(OH)2+ + log_k -10.58 # + delta_h 98.264 kJ/mol # + # Enthalpy of formation: -1011.796 kJ/mol 95POK/HEL + + ++1.000Al+3 -3.000H+ +3.000H2O = Al(OH)3 + log_k -16.42 # + delta_h 144.686 kJ/mol # + # Enthalpy of formation: -1251.204 kJ/mol 95POK/HEL + + ++1.000Al+3 -4.000H+ +4.000H2O = Al(OH)4- + log_k -22.87 # + delta_h 180.881 kJ/mol # + # Enthalpy of formation: -1500.839 kJ/mol 95POK/HEL + + ++1.000Cs+ -1.000H+ +1.000H2O = Cs(OH) + log_k -15.64 # + delta_h 65.736 kJ/mol # + # Enthalpy of formation: -478.094 kJ/mol 97SHO/SAS + + ++1.000Cs+ +1.000Cl- = CsCl + log_k -0.09 # + delta_h 7.523 kJ/mol # + # Enthalpy of formation: -417.557 kJ/mol + + ++1.000Cs+ +1.000F- = CsF + log_k -0.38 # + delta_h 2.446 kJ/mol # + # Enthalpy of formation: -590.904 kJ/mol + + ++1.000Cs+ +1.000I- = CsI + log_k 1.05 # + delta_h -0.055 kJ/mol # + # Enthalpy of formation: -314.835 kJ/mol + + +-2.000e- +2.000Cl- +1.000I- = ICl2- + log_k -26.8 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000e- +3.000I- = I3- + log_k -18.17 # + delta_h 118.877 kJ/mol # + # Enthalpy of formation: -51.463 kJ/mol + + +-8.000H+ -8.000e- +1.000I- +4.000H2O = IO4- + log_k -164.98 # + delta_h 1048.639 kJ/mol # + # Enthalpy of formation: -151.461 kJ/mol + + ++9.000H+ +8.000e- +1.000NO3- -3.000H2O = NH3 + log_k 110 #95SIL/BID + delta_h -731.81 kJ/mol # + # Enthalpy of formation: -81.17 kJ/mol 95SIL/BID + + +-1.000H+ +1.000HS- = S-2 + log_k -17.1 #04CHI + delta_h 73.278 kJ/mol # + # Enthalpy of formation: 56.978 kJ/mol + + ++1.000H+ +1.000HS- = H2S + log_k 6.99 # + delta_h -22.3 kJ/mol # + # Enthalpy of formation: -38.6 kJ/mol 89COX/WAG + + ++1.000Sn+2 +1.000SO4-2 = Sn(SO4) + log_k 2.6 #81PET/MIL recalculated in 02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Cl- = SnCl+ + log_k 1.7 #02HUM/BER + delta_h 7.023 kJ/mol # + # Enthalpy of formation: -168.956 kJ/mol + + ++1.000Sn+2 +2.000Cl- = SnCl2 + log_k 2.36 #02HUM/BER + delta_h 9.039 kJ/mol # + # Enthalpy of formation: -334.018 kJ/mol + + ++1.000Sn+2 +3.000Cl- = SnCl3- + log_k 2.1 #02HUM/BER + delta_h 19.587 kJ/mol # + # Enthalpy of formation: -490.549 kJ/mol + + ++1.000Sn+2 +1.000F- = SnF+ + log_k 5 #02HUM/BER + delta_h -8.152 kJ/mol # + # Enthalpy of formation: -352.402 kJ/mol + + ++1.000Sn+2 +2.000F- = SnF2 + log_k 7.74 #99LOT/OCH + delta_h -3.405 kJ/mol # + # Enthalpy of formation: -683.004 kJ/mol + + ++1.000Sn+2 +3.000F- = SnF3- + log_k 9.61 #99LOT/OCH + delta_h 6.309 kJ/mol # + # Enthalpy of formation: -1008.64 kJ/mol + + ++1.000Sn+2 +1.000Br- = SnBr+ + log_k 1.07 #01SEB/POT2 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000Br- = SnBr2 + log_k 1.88 #01SEB/POT2 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +3.000Br- = SnBr3- + log_k 1.5 #01SEB/POT2 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000I- = SnI+ + log_k 1.74 #68HAI/JOH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 -1.000H+ +1.000H2O = Sn(OH)+ + log_k -3.8 #02HUM/BER + delta_h 20.153 kJ/mol # + # Enthalpy of formation: -274.577 kJ/mol + + ++1.000Sn+2 -2.000H+ +2.000H2O = Sn(OH)2 + log_k -7.7 #02HUM/BER + delta_h 40.876 kJ/mol # + # Enthalpy of formation: -539.684 kJ/mol + + ++1.000Sn+2 -3.000H+ +3.000H2O = Sn(OH)3- + log_k -17.5 #02HUM/BER + delta_h 95.277 kJ/mol # + # Enthalpy of formation: -771.113 kJ/mol + + ++3.000Sn+2 -4.000H+ +4.000H2O = Sn3(OH)4+2 + log_k -5.6 #02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 -4.000H+ +4.000H2O = Sn(OH)4 + log_k -0.49 # + delta_h -3.35 kJ/mol # + # Enthalpy of formation: -1116.169 kJ/mol + + ++1.000Sn+4 +1.000Cl- = SnCl+3 + log_k 5.86 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000H+ +1.000CO3-2 = Cd(HCO3)+ + log_k 11.83 #93STI/PAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +2.000CO3-2 = Cd(CO3)2-2 + log_k 6.5 #91RAI/FEL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000H2(PO4)- = Cd(H2PO4)+ + log_k 1.8 #01AYA/MAD + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +2.000H4(SiO4) -1.000H2O = Si2O3(OH)4-2 + log_k -19 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2 + log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 +2.000F- = SmF2+ + log_k 6.43 #Original data 99SCH/BYR and 04LUO/BYR + delta_h 18.85 kJ/mol # + # Enthalpy of formation: -1343.049 kJ/mol + + +-2.000H+ -2.000e- +1.000I- +1.000H2O = IO- + log_k -44 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000H+ +1.000CO3-2 = Na(HCO3) + log_k 10.08 #90NOR/PLU + delta_h -26.127 kJ/mol # + # Enthalpy of formation: -941.697 kJ/mol + + ++1.000H+ +1.000Cit-3 = H(Cit)-2 + log_k 6.36 #05HUM/AND + delta_h 3.3 kJ/mol # + # Enthalpy of formation: -1516.62 kJ/mol + + ++1.000Na+ +1.000Cl- = NaCl + log_k -0.5 #04smi/mar + delta_h 2 kJ/mol #04smi/mar + # Enthalpy of formation: -405.42 kJ/mol + + ++1.000Na+ +1.000F- = NaF + log_k -0.45 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + delta_h -12.552 kJ/mol # + # Enthalpy of formation: -588.242 kJ/mol + + ++1.000Na+ -1.000H+ +1.000H2(PO4)- = Na(HPO4)- + log_k -6.34 #97MAR/SMI + delta_h 34.936 kJ/mol #97MAR/SMI + # Enthalpy of formation: -1508.004 kJ/mol + + ++1.000Na+ +1.000NO3- = Na(NO3) + log_k -0.4 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Cit-3 = H2(Cit)- + log_k 11.14 #05HUM/AND + delta_h 0.9 kJ/mol # + # Enthalpy of formation: -1519.02 kJ/mol + + ++2.000H+ +2.000e- = H2 + log_k -3.08 # + delta_h -4.2 kJ/mol # + # Enthalpy of formation: -4.2 kJ/mol 82WAG/EVA + + ++3.000H+ +1.000Cit-3 = H3(Cit) + log_k 14.27 #05HUM/AND + delta_h -3.6 kJ/mol # + # Enthalpy of formation: -1523.52 kJ/mol + + ++1.000Eu+3 -4.000H+ +4.000H2O = Eu(OH)4- + log_k -40.7 #07NEC/ALT + delta_h 296.791 kJ/mol # + # Enthalpy of formation: -1451.86 kJ/mol + + ++1.000H+ +1.000Ox-2 = H(Ox)- + log_k 4.25 #05HUM/AND + delta_h 7.3 kJ/mol # + # Enthalpy of formation: -823.36 kJ/mol + + ++2.000H+ +1.000Ox-2 = H2(Ox) + log_k 5.65 #05HUM/AND + delta_h 10.6 kJ/mol #05HUM/AND + # Enthalpy of formation: -820.06 kJ/mol + + ++1.000H+ +1.000Nta-3 = H(Nta)-2 + log_k 10.28 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Nta-3 = H2(Nta)- + log_k 13.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Nta-3 = H3(Nta) + log_k 15.33 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000H+ +1.000Nta-3 = H4(Nta)+ + log_k 16.13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Edta-4 = H(Edta)-3 + log_k 11.24 #05HUM/AND + delta_h -19.8 kJ/mol # + # Enthalpy of formation: -1724.6 kJ/mol + + ++2.000H+ +1.000Edta-4 = H2(Edta)-2 + log_k 18.04 #05HUM/AND + delta_h -35 kJ/mol # + # Enthalpy of formation: -1739.8 kJ/mol + + ++3.000H+ +1.000Edta-4 = H3(Edta)- + log_k 21.19 #05HUM/AND + delta_h -27.9 kJ/mol # + # Enthalpy of formation: -1732.7 kJ/mol + + ++4.000H+ +1.000Edta-4 = H4(Edta) + log_k 23.42 #05HUM/AND + delta_h -26 kJ/mol # + # Enthalpy of formation: -1730.8 kJ/mol + + ++5.000H+ +1.000Edta-4 = H5(Edta)+ + log_k 24.72 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++6.000H+ +1.000Edta-4 = H6(Edta)+2 + log_k 24.22 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000HIsa- = H2Isa + log_k 4 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000HGlu- = H2Glu + log_k 3.9 #98ZUB/CAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Cl- = HCl + log_k -0.71 #97TAG/ZOT + delta_h -12.298 kJ/mol # + # Enthalpy of formation: -179.378 kJ/mol + + ++2.000H+ +2.000e- +0.500O2 = H2O + log_k 42.99 # + delta_h -279.763 kJ/mol # + # Enthalpy of formation: -285.83 kJ/mol 89COX/WAG + + ++1.000Ba+2 +1.000NO3- = Ba(NO3)+ + log_k -0.31 # + delta_h 6.819 kJ/mol # + # Enthalpy of formation: -734.831 kJ/mol + + ++1.000Ba+2 -1.000H+ +1.000H2O = Ba(OH)+ + log_k -13.47 #76BAE/MES + delta_h 87.395 kJ/mol # + # Enthalpy of formation: -733.235 kJ/mol + + ++1.000Cd+2 +1.000CO3-2 = Cd(CO3) + log_k 4.7 #91RAI/FEL + delta_h 4.299 kJ/mol # + # Enthalpy of formation: -746.851 kJ/mol + + ++1.000Cd+2 +1.000SO4-2 = Cd(SO4) + log_k 2.37 #97MAR/SMI + delta_h 8.7 kJ/mol #97MAR/SMI + # Enthalpy of formation: -976.56 kJ/mol + + ++1.000Cd+2 +2.000SO4-2 = Cd(SO4)2-2 + log_k 3.44 #76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000Cl- = CdCl+ + log_k 1.97 #76BAE/MES + delta_h -5.52 kJ/mol # + # Enthalpy of formation: -248.52 kJ/mol + + ++1.000Cd+2 +2.000Cl- = CdCl2 + log_k 2.59 #76BAE/MES + delta_h -14.068 kJ/mol # + # Enthalpy of formation: -424.148 kJ/mol + + ++1.000Na+ -1.000H+ +1.000H2O = Na(OH) + log_k -14.75 #95pok/hel + delta_h 53.394 kJ/mol # + # Enthalpy of formation: -472.776 kJ/mol + + ++1.000Cd+2 +3.000Cl- = CdCl3- + log_k 2.4 #76BAE/MES + delta_h -25.804 kJ/mol # + # Enthalpy of formation: -602.964 kJ/mol + + ++1.000Cd+2 +4.000Cl- = CdCl4-2 + log_k 1.47 #76BAE/MES + delta_h -44.765 kJ/mol # + # Enthalpy of formation: -789.005 kJ/mol + + ++1.000Cd+2 +1.000Br- = CdBr+ + log_k 2.16 # + delta_h -7.959 kJ/mol # + # Enthalpy of formation: -205.289 kJ/mol + + ++1.000Cd+2 +2.000Br- = CdBr2 + log_k 2.92 # + delta_h -15.742 kJ/mol # + # Enthalpy of formation: -334.482 kJ/mol + + ++1.000Cd+2 +3.000Br- = CdBr3- + log_k 3.19 # + delta_h -28.845 kJ/mol # + # Enthalpy of formation: -468.995 kJ/mol + + ++1.000Cd+2 +1.000I- = CdI+ + log_k 2.09 # + delta_h -8.739 kJ/mol # + # Enthalpy of formation: -141.439 kJ/mol + + ++1.000Cd+2 +2.000I- = CdI2 + log_k 3.52 # + delta_h -18.988 kJ/mol # + # Enthalpy of formation: -208.468 kJ/mol + + ++1.000Cd+2 +3.000I- = CdI3- + log_k 4.64 # + delta_h -38.647 kJ/mol # + # Enthalpy of formation: -284.907 kJ/mol + + ++1.000Cd+2 +4.000I- = CdI4-2 + log_k 5.48 # + delta_h -75.609 kJ/mol # + # Enthalpy of formation: -378.649 kJ/mol + + ++1.000Pd+2 +3.000Br- = PdBr3- + log_k 13.75 #72ELD + delta_h -92.385 kJ/mol # + # Enthalpy of formation: -266.731 kJ/mol + + ++1.000Pd+2 +4.000Br- = PdBr4-2 + log_k 15.11 #72ELD + delta_h -126.683 kJ/mol # + # Enthalpy of formation: -422.439 kJ/mol + + ++1.000Pd+2 +3.000NH3 = Pd(NH3)3+2 + log_k 26 #68RAS/JOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +4.000NH3 = Pd(NH3)4+2 + log_k 32.8 #68RAS/JOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Pd+2 +3.000Cl- +1.000H2O = PdCl3(OH)-2 + log_k 2.31 #00BYR/YAO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +2.000Br- = PdBr2 + log_k 10.06 #72ELD + delta_h -57.708 kJ/mol # + # Enthalpy of formation: -110.645 kJ/mol + + ++1.000Pd+2 +1.000CO3-2 = Pd(CO3) + log_k 6.83 #87BRO/WAN + delta_h -8.829 kJ/mol # + # Enthalpy of formation: -494.175 kJ/mol + + ++1.000Cd+2 +1.000NH3 = Cd(NH3)+2 + log_k 2.52 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +2.000CO3-2 = Pd(CO3)2-2 + log_k 12.53 #87BRO/WAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +2.000NH3 = Cd(NH3)2+2 + log_k 4.87 # + delta_h -27.965 kJ/mol # + # Enthalpy of formation: -266.225 kJ/mol + + ++1.000Cd+2 +3.000NH3 = Cd(NH3)3+2 + log_k 5.93 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +4.000NH3 = Cd(NH3)4+2 + log_k 7.3 # + delta_h -49.714 kJ/mol # + # Enthalpy of formation: -450.314 kJ/mol + + ++1.000Cd+2 +1.000Pyrophos-4 = Cd(Pyrophos)-2 + log_k 8.7 #92CLE/JOH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000Cn- = Cd(Cn)+ + log_k 5.3 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +2.000Cn- = Cd(Cn)2 + log_k 10.34 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +3.000Cn- = Cd(Cn)3- + log_k 14.81 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +4.000Cn- = Cd(Cn)4-2 + log_k 18.25 # + delta_h -98.48 kJ/mol # + # Enthalpy of formation: 428.096 kJ/mol + + ++1.000Am+3 +1.000e- = Am+2 + log_k -38.88 #95SIL/BID + delta_h 262.076 kJ/mol # + # Enthalpy of formation: -354.624 kJ/mol + + ++1.000Am+3 -1.000e- +5.000CO3-2 = Am(CO3)5-6 + log_k -5.1 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Am+3 +1.000H4(SiO4) = AmOSi(OH)3+2 + log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Am+3 +1.000H2(PO4)- = AmPO4 + log_k -7.76 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Am+3 +2.000H2(PO4)- = Am(PO4)2-3 + log_k -19.43 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Am+3 +1.000H2(PO4)- = Am(HPO4)+ + log_k -1.74 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Am+3 +2.000H2(PO4)- = Am(HPO4)2- + log_k -5.31 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +3.000F- = AmF3 + log_k 10.82 #69AZI/LYL + delta_h -12.119 kJ/mol # + # Enthalpy of formation: -1634.869 kJ/mol + + +-3.000H+ +1.000Am+3 +1.000HIsa- +3.000H2O = Am(OH)3(HIsa)- + log_k -21.5 #05TIT/WIE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +1.000Am+3 +1.000HGlu- +3.000H2O = Am(OH)3(HGlu)- + log_k -19.7 #05TIT/WIE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000Ox-2 = Am(Ox)+ + log_k 6.51 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +2.000Ox-2 = Am(Ox)2- + log_k 10.71 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +3.000Ox-2 = Am(Ox)3-3 + log_k 13 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Am+3 +1.000Cit-3 = Am(HCit)+ + log_k 12.86 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000Cit-3 = Am(Cit) + log_k 8.55 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Am+3 +2.000Cit-3 = Am(HCit)2- + log_k 23.52 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +2.000Cit-3 = Am(Cit)2-3 + log_k 13.9 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000Nta-3 = Am(Nta) + log_k 13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +2.000Nta-3 = Am(Nta)2-3 + log_k 22 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Am+3 +1.000Edta-4 = Am(HEdta) + log_k 21.84 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000Edta-4 = Am(Edta)- + log_k 19.67 #05HUM/AND + delta_h -10.6 kJ/mol # + # Enthalpy of formation: -2332.1 kJ/mol + + ++1.000H+ +1.000Am+3 +1.000CO3-2 = Am(HCO3)+2 + log_k 13.43 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Am+3 +4.000H2O = Am(OH)4- + log_k -40.7 #07NEC/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Ra+2 +1.000CO3-2 = Ra(HCO3)+ + log_k 10.92 #01ILE/TWE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ra+2 +2.000Cl- = RaCl2 + log_k -0.1 # + delta_h 0.496 kJ/mol # + # Enthalpy of formation: -861.689 kJ/mol + + ++1.000Cd+2 +1.000NO3- = Cd(NO3)+ + log_k 0.46 #74FED/ROB in 82HÖG + delta_h -21.757 kJ/mol #74NAU/RYZ in 91BAL/NOR + # Enthalpy of formation: -304.527 kJ/mol + + ++1.000Cd+2 +2.000NO3- = Cd(NO3)2 + log_k 0.17 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -1.000H+ +1.000H2O = Cd(OH)+ + log_k -10.08 #81BAE/MES + delta_h 54.81 kJ/mol #81BAE/MES + # Enthalpy of formation: -306.94 kJ/mol + + ++1.000Cd+2 -2.000H+ +2.000H2O = Cd(OH)2 + log_k -20.9 #91RAI/FEL + delta_h 114.9 kJ/mol # + # Enthalpy of formation: -532.68 kJ/mol + + ++1.000Cd+2 -3.000H+ +3.000H2O = Cd(OH)3- + log_k -33.3 #81BAE/MES + delta_h 156.416 kJ/mol # + # Enthalpy of formation: -776.994 kJ/mol + + ++1.000Cd+2 -4.000H+ +4.000H2O = Cd(OH)4-2 + log_k -47.48 #91RAI/FEL + delta_h 229.571 kJ/mol # + # Enthalpy of formation: -989.669 kJ/mol + + ++4.000Cd+2 -4.000H+ +4.000H2O = Cd4(OH)4+4 + log_k -32.07 # + delta_h 172.135 kJ/mol # + # Enthalpy of formation: -1274.865 kJ/mol 99YUN/GLU + + ++1.000Fe+3 +2.000SO4-2 = Fe(SO4)2- + log_k 5.4 #91PEA/BER in 98CHI + delta_h 19.248 kJ/mol # + # Enthalpy of formation: -1848.432 kJ/mol + + ++3.000Fe+3 -4.000H+ +4.000H2O = Fe3(OH)4+5 + log_k -6.3 #76BAE/MES in 98CHI + delta_h 59.831 kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000SeO3-2 = Fe(SeO3)+ + log_k 11.15 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Ho+3 +1.000H2O = Ho(OH)+2 + log_k -7.9 #95SPA/BRU + delta_h 79.9 kJ/mol # + # Enthalpy of formation: -912.972 kJ/mol + + +-2.000H+ +1.000Ho+3 +2.000H2O = Ho(OH)2+ + log_k -15.7 #07NEC/ALT + delta_h 143.846 kJ/mol # + # Enthalpy of formation: -1134.856 kJ/mol + + +-3.000H+ +1.000Ho+3 +3.000H2O = Ho(OH)3 + log_k -26.2 #07NEC/ALT + delta_h 226.067 kJ/mol # + # Enthalpy of formation: -1338.465 kJ/mol + + +-4.000H+ +1.000Ho+3 +4.000H2O = Ho(OH)4- + log_k -40.7 #07NEC/ALT + delta_h 295.822 kJ/mol # + # Enthalpy of formation: -1554.54 kJ/mol + + ++1.000Ho+3 +3.000CO3-2 = Ho(CO3)3-3 + log_k 14.8 #05VER/VIT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Ho+3 +1.000H4(SiO4) = HoSiO(OH)3+2 + log_k -2.62 #Original data from 07THA/SIN and 96JEN/CHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ho+3 +2.000F- = HoF2+ + log_k 6.52 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.11 kJ/mol #04LUO/MIL + # Enthalpy of formation: -1356.632 kJ/mol + + ++1.000Zn+2 +1.000SeO4-2 = Zn(SeO4) + log_k 2.16 #05OLI/NOL + delta_h 4.6 kJ/mol #05OLI/NOL + # Enthalpy of formation: -752.29 kJ/mol + + ++1.000Ni+2 +1.000CO3-2 = Ni(CO3) + log_k 4.2 #03BAE/BRA in 05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000CO3-2 = Ni(CO3)2-2 + log_k 6.2 #03BAE/BRA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000CO3-2 = Ni(HCO3)+ + log_k 11.73 #03BAE/BRA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000SO4-2 = Ni(SO4) + log_k 2.35 #05GAM/BUG + delta_h 5.66 kJ/mol #05GAM/BUG + # Enthalpy of formation: -958.692 kJ/mol + + ++1.000Ni+2 +2.000SO4-2 = Ni(SO4)2-2 + log_k 3.01 #89BAE/McK + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000F- = NiF+ + log_k 1.43 #05GAM/BUG + delta_h 9.5 kJ/mol #05GAM/BUG + # Enthalpy of formation: -380.862 kJ/mol + + ++1.000Ni+2 -1.000H+ +1.000H2(PO4)- = Ni(HPO4) + log_k -4.16 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000AmO2+ +1.000H2O = AmO2OH + log_k -11.3 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000AmO2+ +2.000H2O = AmO2(OH)2- + log_k -23.6 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000AmO2+ +1.000CO3-2 = AmO2(CO3)- + log_k 5.1 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000AmO2+ +2.000CO3-2 = AmO2(CO3)2-3 + log_k 6.7 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000AmO2+ +3.000CO3-2 = AmO2(CO3)3-5 + log_k 5.1 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -2.000H+ +2.000H2O = Fe(OH)2 + log_k -20.6 #76BAE/MES in 99CHIa + delta_h 119.662 kJ/mol # + # Enthalpy of formation: -541.998 kJ/mol + + ++1.000Fe+2 -3.000H+ +3.000H2O = Fe(OH)3- + log_k -31.9 #76BAE/MES in 99CHIa + delta_h 138.072 kJ/mol # + # Enthalpy of formation: -809.418 kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000SO4-2 = Fe(HSO4)+ + log_k 3.07 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000CO3-2 = Fe(CO3) + log_k 5.69 #99CHIb + delta_h -5.764 kJ/mol # + # Enthalpy of formation: -770.994 kJ/mol + + ++1.000Fe+2 +1.000F- = FeF+ + log_k 1 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000SO4-2 = Fe(SO4) + log_k 2.2 #91PEA/BER in 98CHI + delta_h 13.514 kJ/mol # + # Enthalpy of formation: -985.826 kJ/mol + + ++3.000H+ +1.000Nb(OH)6- +1.000Ox-2 -4.000H2O = NbO2(HOx) + log_k 13.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Nb(OH)6- -3.000H2O = Nb(OH)3+2 + log_k 7.5 #97PEI/NGU + delta_h -10.23 kJ/mol #97PEI/NGU + # Enthalpy of formation: -1078.405 kJ/mol + + ++4.000H+ +1.000Nb(OH)6- +2.000Ox-2 -4.000H2O = NbO2(HOx)2- + log_k 20.96 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Nb(OH)6- +1.000Ox-2 -4.000H2O = NbO2(Ox)- + log_k 10.94 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++5.000H+ +1.000Nb(OH)6- +1.000Cit-3 -4.000H2O = NbO2(H3Cit)+ + log_k 25.64 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000NO3- = Ni(NO3)+ + log_k 0.5 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000NO3- = Ni(NO3)2 + log_k -0.6 #76SMI/MAR in 89BAE/McK + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000SeO4-2 = Ni(SeO4) + log_k 2.67 #05OLI/NOL + delta_h -0.675 kJ/mol # + # Enthalpy of formation: -659.187 kJ/mol + + ++1.000Ni+2 -1.000H+ +1.000H2O = Ni(OH)+ + log_k -9.54 #05GAM/BUG + delta_h 53.8 kJ/mol #05GAM/BUG + # Enthalpy of formation: -287.042 kJ/mol + + ++1.000Ni+2 -2.000H+ +2.000H2O = Ni(OH)2 + log_k -18 #49GAY/GAR reevaluated in 05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -3.000H+ +3.000H2O = Ni(OH)3- + log_k -29.38 #49GAY/GAR reevaluated in 05GAM/BUG + delta_h 121.2 kJ/mol #05GAM/BUG + # Enthalpy of formation: -791.302 kJ/mol + + ++2.000Ni+2 -1.000H+ +1.000H2O = Ni2(OH)+3 + log_k -10.6 #05GAM/BUG + delta_h 45.9 kJ/mol #05GAM/BUG + # Enthalpy of formation: -349.954 kJ/mol + + ++4.000Ni+2 -4.000H+ +4.000H2O = Ni4(OH)4+4 + log_k -27.52 #05GAM/BUG + delta_h 190 kJ/mol #05GAM/BUG + # Enthalpy of formation: -1173.368 kJ/mol + + ++1.000Pb+2 +1.000CO3-2 = Pb(CO3) + log_k 7 #06BLA/PIA + delta_h -3.015 kJ/mol # + # Enthalpy of formation: -677.325 kJ/mol + + ++1.000Pb+2 +2.000CO3-2 = Pb(CO3)2-2 + log_k 10.13 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000SO4-2 = Pb(SO4) + log_k 2.82 #99LOT/OCH + delta_h 6.861 kJ/mol # + # Enthalpy of formation: -901.559 kJ/mol + + ++1.000Pb+2 +2.000SO4-2 = Pb(SO4)2-2 + log_k 3.47 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000Cl- = PbCl+ + log_k 1.44 #97SVE/SHO + delta_h 4.318 kJ/mol # + # Enthalpy of formation: -161.842 kJ/mol + + ++1.000Pb+2 +2.000Cl- = PbCl2 + log_k 2 #97SVE/SHO + delta_h 7.949 kJ/mol # + # Enthalpy of formation: -325.291 kJ/mol + + ++1.000Pb+2 +3.000Cl- = PbCl3- + log_k 1.69 #97SVE/SHO + delta_h 7.813 kJ/mol # + # Enthalpy of formation: -492.507 kJ/mol + + ++1.000Pb+2 +4.000Cl- = PbCl4-2 + log_k 1.4 #97SVE/SHO + delta_h 1.323 kJ/mol # + # Enthalpy of formation: -666.077 kJ/mol + + ++1.000Mn+2 -1.000e- = Mn+3 + log_k -25.51 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -8.000H+ -4.000e- +4.000H2O = MnO4-2 + log_k -118.4 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + delta_h 711.366 kJ/mol # + # Enthalpy of formation: -652.704 kJ/mol + + ++1.000Mn+2 -8.000H+ -5.000e- +4.000H2O = MnO4- + log_k -127.78 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + delta_h 822.66 kJ/mol # + # Enthalpy of formation: -541.41 kJ/mol + + ++1.000Mn+2 -2.000H+ +2.000H2O = Mn(OH)2 + log_k -22.2 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000Br- = PbBr+ + log_k 1.7 #82HÖG + delta_h 4.228 kJ/mol # + # Enthalpy of formation: -116.262 kJ/mol + + ++1.000Mn+2 -4.000H+ +4.000H2O = Mn(OH)4-2 + log_k -48.3 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92EUR 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Mn+2 -3.000H+ +3.000H2O = Mn2(OH)3+ + log_k -24.9 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000CO3-2 = Mn(CO3) + log_k 6.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000NO3- = Mn(NO3)+ + log_k 0.16 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +2.000NO3- = Mn(NO3)2 + log_k 0.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000F- = MnF+ + log_k 0.85 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +2.000F- = MnF2 + log_k 9.04 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +3.000F- = MnF3- + log_k 11.64 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +2.000Br- = PbBr2 + log_k 1.9 #82HÖG + delta_h 10.991 kJ/mol # + # Enthalpy of formation: -230.909 kJ/mol + + ++1.000Mn+2 +4.000F- = MnF4-2 + log_k 13.4 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +6.000F- = MnF6-4 + log_k 15.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000Br- = MnBr+ + log_k 0.13 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Mn+2 -1.000H+ +1.000H2O = Mn2(OH)+3 + log_k -10.1 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -2.000H+ +2.000H2(PO4)- = Mn(HPO4)2-2 + log_k -9.12 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +5.000F- = MnF5-3 + log_k 14.7 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +3.000Br- = PbBr3- + log_k 2.9 #82HÖG + delta_h 10.653 kJ/mol # + # Enthalpy of formation: -352.657 kJ/mol + + ++1.000Pb+2 +1.000I- = PbI+ + log_k 1.98 #82HÖG + delta_h 3.874 kJ/mol # + # Enthalpy of formation: -51.986 kJ/mol + + ++1.000Pb+2 +3.000I- = PbI3- + log_k 3.81 #82HÖG + delta_h 3.163 kJ/mol # + # Enthalpy of formation: -166.257 kJ/mol + + ++1.000Pb+2 +4.000I- = PbI4-2 + log_k 3.75 #82HÖG + delta_h -15.561 kJ/mol # + # Enthalpy of formation: -241.761 kJ/mol + + ++1.000Pb+2 +1.000NO3- = Pb(NO3)+ + log_k 1.06 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +2.000NO3- = Pb(NO3)2 + log_k 1.48 #99LOT/OCH + delta_h -11.012 kJ/mol # + # Enthalpy of formation: 401.768 kJ/mol + + ++1.000Pb+2 -1.000H+ +1.000H2O = Pb(OH)+ + log_k -7.51 #99LOT/OCH + delta_h 53.92 kJ/mol # + # Enthalpy of formation: -230.99 kJ/mol + + ++1.000Pb+2 -2.000H+ +2.000H2O = Pb(OH)2 + log_k -16.95 #99LOT/OCH + delta_h 97.824 kJ/mol # + # Enthalpy of formation: -472.916 kJ/mol + + ++1.000Pb+2 -3.000H+ +3.000H2O = Pb(OH)3- + log_k -27.2 #01PER/HEF + delta_h 130.485 kJ/mol # + # Enthalpy of formation: -726.085 kJ/mol + + ++2.000Pb+2 -1.000H+ +1.000H2O = Pb2(OH)+3 + log_k -7.18 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000Pb+2 -4.000H+ +4.000H2O = Pb4(OH)4+4 + log_k -20.63 #99LOT/OCH + delta_h 82.038 kJ/mol # + # Enthalpy of formation: -1057.602 kJ/mol + + ++1.000Ag+ +1.000SO4-2 = Ag(SO4)- + log_k 1.38 # + delta_h 4.646 kJ/mol # + # Enthalpy of formation: -798.904 kJ/mol + + ++1.000Ag+ +1.000Cl- = AgCl + log_k 3.27 #91BAL/NOR + delta_h -17.099 kJ/mol # + # Enthalpy of formation: -78.389 kJ/mol + + ++1.000Ag+ +2.000Cl- = AgCl2- + log_k 5.27 #91BAL/NOR + delta_h -28.752 kJ/mol # + # Enthalpy of formation: -257.122 kJ/mol + + ++1.000Ag+ +3.000Cl- = AgCl3-2 + log_k 5.29 #91BAL/NOR + delta_h -29.163 kJ/mol # + # Enthalpy of formation: -424.613 kJ/mol + + ++1.000Ag+ +1.000Br- = AgBr + log_k 4.24 #91BAL/NOR, 68WAG + delta_h -23.129 kJ/mol # + # Enthalpy of formation: -38.749 kJ/mol + + ++1.000Ag+ +2.000Br- = AgBr2- + log_k 7.28 #91BAL/NOR, 68WAG + delta_h -45.296 kJ/mol # + # Enthalpy of formation: -182.326 kJ/mol + + ++1.000Ag+ +3.000Br- = AgBr3-2 + log_k 8.71 #91BAL/NOR, 68WAG + delta_h -66.741 kJ/mol # + # Enthalpy of formation: -325.181 kJ/mol + + ++1.000Ag+ +1.000I- = AgI + log_k 6.58 #76SMI/MAR + delta_h -36.962 kJ/mol # + # Enthalpy of formation: 12.048 kJ/mol + + ++1.000Ag+ +2.000I- = AgI2- + log_k 11.7 #76SMI/MAR + delta_h -76.578 kJ/mol # + # Enthalpy of formation: -84.348 kJ/mol + + ++1.000Ag+ +3.000I- = AgI3-2 + log_k 13.28 # + delta_h -114.911 kJ/mol # + # Enthalpy of formation: -179.461 kJ/mol + + ++1.000Ag+ +1.000HS- = Ag(HS) + log_k 14.05 #74NAU/RYZ in 91BAL/NOR + delta_h -78.826 kJ/mol # + # Enthalpy of formation: 10.664 kJ/mol + + ++1.000Ag+ +2.000HS- = Ag(HS)2- + log_k 18.45 #74NAU/RYZ in 91BAL/NOR + delta_h -105.805 kJ/mol # + # Enthalpy of formation: -32.615 kJ/mol + + ++1.000Ag+ +1.000S2O3-2 = Ag(S2O3)- + log_k 9.23 #74BEL/MAR in 82HÖG + delta_h -58.994 kJ/mol #74BEL/MAR in 82HÖG + # Enthalpy of formation: -601.724 kJ/mol + + ++1.000Ag+ +2.000S2O3-2 = Ag(S2O3)2-3 + log_k 13.64 #72POU/RIG in 82HÖG + delta_h -94.45 kJ/mol # + # Enthalpy of formation: -1285.7 kJ/mol 82WAG/EVA + + ++1.000Ag+ +1.000SO3-2 = Ag(SO3)- + log_k 5.21 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ag+ -1.000H+ +1.000H2O = Ag(OH) + log_k -12 #76BAE/MES + delta_h 47.178 kJ/mol # + # Enthalpy of formation: -132.862 kJ/mol + + ++1.000Al+3 +1.000SO4-2 = Al(SO4)+ + log_k 3.17 #01TAG/SCH + delta_h 18.87 kJ/mol # + # Enthalpy of formation: -1428.87 kJ/mol + + ++1.000Al+3 +1.000F- = AlF+2 + log_k 6.98 #01TAG/SCH + delta_h -0.346 kJ/mol # + # Enthalpy of formation: -874.096 kJ/mol + + ++1.000Al+3 +2.000F- = AlF2+ + log_k 12.5 #01TAG/SCH + delta_h 0.42 kJ/mol # + # Enthalpy of formation: -1208.68 kJ/mol + + ++1.000Al+3 +3.000F- = AlF3 + log_k 16.55 #01TAG/SCH + delta_h 0.615 kJ/mol # + # Enthalpy of formation: -1543.835 kJ/mol + + ++1.000Al+3 +4.000F- = AlF4- + log_k 18.93 #01TAG/SCH + delta_h 0.823 kJ/mol # + # Enthalpy of formation: -1878.977 kJ/mol + + ++1.000H+ +1.000CO3-2 = HCO3- + log_k 10.33 # + delta_h -14.7 kJ/mol # + # Enthalpy of formation: -689.93 kJ/mol 89COX/WAG + + ++4.000H+ +2.000e- +1.000CO3-2 -2.000H2O = CO + log_k 11.6 # + delta_h -17.39 kJ/mol # + # Enthalpy of formation: -120.96 kJ/mol 82WAG/EVA + + ++2.000H+ +1.000CO3-2 -1.000H2O = CO2 + log_k 16.68 # + delta_h -23.86 kJ/mol # + # Enthalpy of formation: -413.26 kJ/mol 89COX/WAG + + ++10.000H+ +8.000e- +1.000CO3-2 -3.000H2O = CH4 + log_k 38.19 # + delta_h -270.166 kJ/mol # + # Enthalpy of formation: -87.906 kJ/mol 01SCH/SHO + + ++1.000Ba+2 +1.000H+ +1.000CO3-2 = Ba(HCO3)+ + log_k 11.31 #86BUS/PLU + delta_h 8.56 kJ/mol #86BUS/PLU + # Enthalpy of formation: -1201.47 kJ/mol + + +-1.000H+ +2.000H4(SiO4) -1.000H2O = Si2O2(OH)5- + log_k -8.1 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +3.000H4(SiO4) -3.000H2O = Si3O6(OH)3-3 + log_k -28.6 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +3.000H4(SiO4) -2.000H2O = Si3O5(OH)5-3 + log_k -27.5 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +4.000H4(SiO4) -4.000H2O = Si4O8(OH)4-4 + log_k -36.3 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +4.000H4(SiO4) -4.000H2O = Si4O7(OH)5-3 + log_k -25.5 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000H4(SiO4) = H2(SiO4)-2 + log_k -23.14 #92GRE/FUG + delta_h 75 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1386.194 kJ/mol + + ++1.000H+ +1.000SO4-2 = H(SO4)- + log_k 1.98 # + delta_h 22.44 kJ/mol # + # Enthalpy of formation: -886.9 kJ/mol + + ++1.000H+ +1.000NH3 = NH4+ + log_k 9.23 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -133.26 kJ/mol 92GRE/FUG + + +-1.000H+ +1.000H2(PO4)- = HPO4-2 + log_k -7.21 # + delta_h 3.6 kJ/mol # + # Enthalpy of formation: -1299 kJ/mol 89COX/WAG + + ++1.000H+ +1.000H2(PO4)- = H3(PO4) + log_k 2.14 #92GRE/FUG + delta_h 8.48 kJ/mol # + # Enthalpy of formation: -1294.12 kJ/mol + + ++1.000H+ +1.000Pyrophos-4 = H(Pyrophos)-3 + log_k 9.4 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Pyrophos-4 = H2(Pyrophos)-2 + log_k 16.05 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Pyrophos-4 = H3(Pyrophos)- + log_k 18.3 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000H+ +1.000Pyrophos-4 = H4(Pyrophos) + log_k 19.3 #92GRE/FUG + delta_h 6.684 kJ/mol # + # Enthalpy of formation: -2280.21 kJ/mol 92GRE/FUG + + +-1.000H+ +1.000H4(SiO4) = H3(SiO4)- + log_k -9.84 #06BLA/PIA + delta_h 29.363 kJ/mol # + # Enthalpy of formation: -1431.831 kJ/mol + + ++1.000H+ +1.000S2O3-2 = H(S2O3)- + log_k 1.72 #04CHI + delta_h 8.253 kJ/mol # + # Enthalpy of formation: -644.033 kJ/mol + + ++2.000H+ +1.000S2O3-2 = H2(S2O3) + log_k 2.32 #04CHI + delta_h 22.917 kJ/mol # + # Enthalpy of formation: -629.369 kJ/mol + + +-1.000H+ +1.000Hf+4 +1.000H2O = Hf(OH)+3 + log_k -0.2 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Hf+4 +4.000H2O = Hf(OH)4 + log_k -11.2 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-5.000H+ +1.000Hf+4 +5.000H2O = Hf(OH)5- + log_k -20.3 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-6.000H+ +1.000Hf+4 +6.000H2O = Hf(OH)6-2 + log_k -32.8 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000CO3-2 +1.000Hf+4 = Hf(CO3)4-4 + log_k 42.9 #analogy with Zr + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NO3- +1.000Hf+4 = HfNO3+3 + log_k 1.85 #65DES/KHO 69HAL/SMO recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000NO3- +1.000Hf+4 = Hf(NO3)2+2 + log_k 2.49 #65DES/KHO recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000SO4-2 +1.000Hf+4 = HfSO4+2 + log_k 6.06 #65DES/KHO recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000SO4-2 +1.000Hf+4 = Hf(SO4)2 + log_k 10.11 #65DES/KHO recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000F- +1.000Hf+4 = HfF+3 + log_k 9.29 #05SAW/THA and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000F- +1.000Hf+4 = HfF2+2 + log_k 17.85 #05SAW/THA and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000F- +1.000Hf+4 = HfF3+ + log_k 25.08 #05SAW/THA and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000F- +1.000Hf+4 = HfF4 + log_k 31.41 #05SAW/THA and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cl- +1.000Hf+4 = HfCl+3 + log_k 2.2 #65DES/KHO and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Cl- +1.000Hf+4 = HfCl2+2 + log_k 2.05 #65DES/KHO and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Br- +1.000Hf+4 = HfBr+3 + log_k 0.38 #67HAL/POH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000I- +1.000Hf+4 = HfI+3 + log_k 0.02 #67HAL/POH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ -2.000e- +1.000Sb(OH)3 +2.000H2O = Sb(OH)5 + log_k -21.74 #99LOT/OCH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Sb(OH)3 -3.000H2O = Sb+3 + log_k -0.73 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Sb(OH)3 -2.000H2O = Sb(OH)+2 + log_k 0.74 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Sb(OH)3 -1.000H2O = Sb(OH)2+ + log_k 1.33 #77ANT/NET and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Sb(OH)3 +1.000H2O = Sb(OH)4- + log_k -11.82 #52GAY/GAR recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2S4-2 + log_k 43.38 #88KRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2HS4- + log_k 52.9 #88KRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2H2S4 + log_k 57.81 #88KRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000F- +1.000Sb(OH)3 -3.000H2O = SbF+2 + log_k 6.37 #70BON recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +2.000F- +1.000Sb(OH)3 -3.000H2O = SbF2+ + log_k 12.42 #70BON recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +3.000F- +1.000Sb(OH)3 -3.000H2O = SbF3 + log_k 18.2 #70BON recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Cl- +1.000Sb(OH)3 -3.000H2O = SbCl+2 + log_k 2.8 #70BON/WAU and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +2.000Cl- +1.000Sb(OH)3 -3.000H2O = SbCl2+ + log_k 3.27 #70BON/WAU and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Sb(OH)5 -1.000H2O = Sb(OH)4+ + log_k -3.26 #57PIT/POU in 99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000SO3-2 = H(SO3)- + log_k 7.17 #85GOL/PAR + delta_h 3.668 kJ/mol # + # Enthalpy of formation: -627.392 kJ/mol + + ++2.000H+ +1.000SO3-2 = H2(SO3) + log_k 9.03 #85GOL/PAR + delta_h 21.453 kJ/mol # + # Enthalpy of formation: -609.607 kJ/mol + + ++1.000H+ +1.000AsO4-3 = H(AsO4)-2 + log_k 11.6 # + delta_h -18.2 kJ/mol # + # Enthalpy of formation: -906.34 kJ/mol 01LEM/FUG + + ++2.000H+ +1.000AsO4-3 = H2(AsO4)- + log_k 18.37 # + delta_h -21.42 kJ/mol # + # Enthalpy of formation: -909.56 kJ/mol 01LEM/FUG + + ++3.000H+ +1.000AsO4-3 = H3(AsO4) + log_k 20.63 # + delta_h -14.36 kJ/mol # + # Enthalpy of formation: -902.5 kJ/mol 01LEM/FUG + + ++1.000H+ +1.000SeO3-2 = H(SeO3)- + log_k 8.36 #05OLI/NOL + delta_h -5.17 kJ/mol # + # Enthalpy of formation: -512.33 kJ/mol 05OLI/NOL + + ++2.000H+ +1.000SeO3-2 = H2(SeO3) + log_k 11 #05OLI/NOL + delta_h 1.84 kJ/mol # + # Enthalpy of formation: -505.32 kJ/mol 05OLI/NOL + + ++1.000H+ +1.000SeO4-2 = H(SeO4)- + log_k 1.75 #05OLI/NOL + delta_h 20.8 kJ/mol #05OLI/NOL + # Enthalpy of formation: -582.7 kJ/mol + + ++1.000H+ +1.000HSe- = H2Se + log_k 3.85 # + delta_h 0 kJ/mol # + # Enthalpy of formation: 14.3 kJ/mol 05OLI/NOL + + +-1.000H+ +1.000H2O = OH- + log_k -14 # + delta_h 55.815 kJ/mol # + # Enthalpy of formation: -230.015 kJ/mol 89COX/WAG + + ++1.000Hg+2 +2.000SeO3-2 = Hg(SeO3)2-2 + log_k 14.85 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +2.000B(OH)4- -4.000H2O = HB2O4- + log_k 9.17 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +3.000B(OH)4- -7.000H2O = B3O5- + log_k 20.9 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +4.000B(OH)4- -9.000H2O = B4O7-2 + log_k 21.9 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000B(OH)4- -1.000H2O = B(OH)3 + log_k 9.24 # + delta_h -13.514 kJ/mol # + # Enthalpy of formation: -1072.8 kJ/mol 01LEM/FUG + + ++1.000Cu+2 +1.000B(OH)4- = Cu(B(OH)4)+ + log_k 7.13 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cu+2 +2.000B(OH)4- = Cu(B(OH)4)2 + log_k 12.45 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cu+2 +3.000B(OH)4- = Cu(B(OH)4)3- + log_k 15.17 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000B(OH)4- = Fe(B(OH)4)+2 + log_k 8.58 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000B(OH)4- = Fe(B(OH)4)2+ + log_k 15.54 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000B(OH)4- = Pb(B(OH)4)+ + log_k 5.2 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +3.000B(OH)4- = Pb(B(OH)4)3- + log_k 11.18 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ba+2 +1.000B(OH)4- = BaB(OH)4+ + log_k 1.49 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000B(OH)4- = SrB(OH)4+ + log_k 1.55 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000F- +1.000B(OH)4- -1.000H2O = BF(OH)3- + log_k 8.94 #77NOR/JEN + delta_h -39.078 kJ/mol #77NOR/JEN + # Enthalpy of formation: -1433.714 kJ/mol + + ++2.000H+ +2.000F- +1.000B(OH)4- -2.000H2O = BF2(OH)2- + log_k 16.97 #77NOR/JEN + delta_h -38.702 kJ/mol #77NOR/JEN + # Enthalpy of formation: -1482.858 kJ/mol + + ++3.000H+ +3.000F- +1.000B(OH)4- -3.000H2O = BF3(OH)- + log_k 23.01 #77NOR/JEN + delta_h -38.326 kJ/mol #77NOR/JEN + # Enthalpy of formation: -1532.002 kJ/mol + + ++4.000H+ +4.000F- +1.000B(OH)4- -4.000H2O = BF4- + log_k 29.62 #77NOR/JEN + delta_h 73.68 kJ/mol #77NOR/JEN + # Enthalpy of formation: -1616.876 kJ/mol + + ++2.000H+ +2.000SO3-2 -1.000H2O = S2O5-2 + log_k 12.85 #85GOL/PAR + delta_h 2.606 kJ/mol # + # Enthalpy of formation: -973.684 kJ/mol + + ++1.000Sn+2 -2.000e- = Sn+4 + log_k -5.07 #calculated from 34HUE/TAR, 79VAS/GLA + delta_h 39.4 kJ/mol # + # Enthalpy of formation: 30.5 kJ/mol 82WAG/EVA + + ++6.000Pb+2 -8.000H+ +8.000H2O = Pb6(OH)8+4 + log_k -42.68 #99LOT/OCH + delta_h 192.157 kJ/mol # + # Enthalpy of formation: -2088.963 kJ/mol + + ++1.000H+ +1.000MoO4-2 = HMoO4- + log_k 4.11 #68SAS/SIL, 64AVE/ANA + delta_h 58.576 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -938.424 kJ/mol + + ++2.000H+ +1.000MoO4-2 = H2MoO4 + log_k 8.15 #68SAS/SIL, 64AVE/ANA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++8.000H+ +7.000MoO4-2 -4.000H2O = Mo7O24-6 + log_k 50.35 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6069.984 kJ/mol + + ++9.000H+ +7.000MoO4-2 -4.000H2O = Mo7O23(OH)-5 + log_k 57.21 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6059.106 kJ/mol + + ++10.000H+ +7.000MoO4-2 -4.000H2O = Mo7O22(OH)2-4 + log_k 62.71 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6055.759 kJ/mol + + ++11.000H+ +7.000MoO4-2 -4.000H2O = Mo7O21(OH)3-3 + log_k 66.48 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6058.269 kJ/mol + + ++34.000H+ +19.000MoO4-2 -17.000H2O = Mo19O59-4 + log_k 196.3 #68SAS/SIL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++5.000H+ +2.000MoO4-2 -2.000H2O = Mo2O5(OH)+ + log_k 19 #68SAS/SIL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++8.000H+ +3.000e- +1.000MoO4-2 -4.000H2O = Mo+3 + log_k 21.76 #68SAS/SIL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +2.000e- +1.000AsO4-3 -1.000H2O = H(AsO3)-2 + log_k 19.8 # + delta_h -86.969 kJ/mol # + # Enthalpy of formation: -689.279 kJ/mol + + ++4.000H+ +2.000e- +1.000AsO4-3 -1.000H2O = H2(AsO3)- + log_k 30.81 # + delta_h -112.48 kJ/mol # + # Enthalpy of formation: -714.79 kJ/mol 01LEM/FUG + + ++5.000H+ +2.000e- +1.000AsO4-3 -1.000H2O = H3(AsO3) + log_k 40.02 # + delta_h -139.89 kJ/mol # + # Enthalpy of formation: -742.2 kJ/mol 01LEM/FUG + + ++1.000Pb+2 +1.000SeO3-2 = Pb(SeO3) + log_k 5.73 #01SEB/POT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000e- +1.000TcO4- = TcO4-2 + log_k -10.8 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000HSe- = Se-2 + log_k -14.91 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ -6.000e- +4.000HSe- = Se4-2 + log_k 13.38 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ -2.000e- +2.000HSe- = Se2-2 + log_k -4.5 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ -4.000e- +3.000HSe- = Se3-2 + log_k 5.24 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ -2.000e- +1.000Cn- +1.000HSe- = SeCn- + log_k 13.03 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hg+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- = Hg(SeCn)2 + log_k 48.35 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hg+2 -3.000H+ -6.000e- +3.000Cn- +3.000HSe- = Hg(SeCn)3- + log_k 65.88 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hg+2 -4.000H+ -8.000e- +4.000Cn- +4.000HSe- = Hg(SeCn)4-2 + log_k 81.41 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ag+ -3.000H+ -6.000e- +3.000Cn- +3.000HSe- = Ag(SeCn)3-2 + log_k 52.93 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -1.000H+ -2.000e- +1.000Cn- +1.000HSe- = Ni(SeCn)+ + log_k 14.8 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- = Ni(SeCn)2 + log_k 28.29 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 -1.000H+ -2.000e- +1.000Cn- +1.000HSe- = Co(SeCn)+ + log_k 14.53 #75SAT/SAH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000SeO4-2 = UO2(SeO4) + log_k 2.74 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++9.000H+ +8.000e- +1.000SeO4-2 -4.000H2O = HSe- + log_k 81.57 # + delta_h -525.52 kJ/mol # + # Enthalpy of formation: 14.3 kJ/mol 05OLI/NOL + + ++1.000Ca+2 +1.000SeO4-2 = Ca(SeO4) + log_k 2 #05OLI/NOL + delta_h 1.475 kJ/mol # + # Enthalpy of formation: -1145.025 kJ/mol + + ++1.000Ag+ +1.000SeO3-2 = Ag(SeO3)- + log_k 3.2 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H2O -4.000e- -4.000H+ = O2 + log_k -85.98 #89COX/WAG + delta_h 559.526 kJ/mol # + # Enthalpy of formation: -12.134 kJ/mol 01SCH/SHO + + +-1.000H+ +1.000Rb+ +1.000H2O = RbOH + log_k -14.26 # + delta_h 64.158 kJ/mol # + # Enthalpy of formation: -472.792 kJ/mol 97SHO/SAS + + ++1.000F- +1.000Rb+ = RbF + log_k 0.94 # + delta_h 1.923 kJ/mol # + # Enthalpy of formation: -584.547 kJ/mol 97SVE/SHO + + ++1.000Cl- +1.000Rb+ = RbCl + log_k -1.01 # + delta_h 13.189 kJ/mol # + # Enthalpy of formation: -405.011 kJ/mol 97SVE/SHO + + ++1.000Br- +1.000Rb+ = RbBr + log_k -1.24 # + delta_h 13.836 kJ/mol # + # Enthalpy of formation: -358.694 kJ/mol 97SVE/SHO + + ++1.000I- +1.000Rb+ = RbI + log_k -0.84 # + delta_h 6.987 kJ/mol # + # Enthalpy of formation: -300.913 kJ/mol 97SVE/SHO + + +-4.000H+ -1.000e- +1.000Pa+4 +2.000H2O = PaO2+ + log_k 4.22 #85BAR/PAR, 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Pa+4 +1.000H2O = Pa(OH)+3 + log_k 0.84 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Pa+4 +2.000H2O = Pa(OH)2+2 + log_k -0.02 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +1.000Pa+4 +3.000H2O = Pa(OH)3+ + log_k -1.5 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000PaO2+ = PaO(OH)+2 + log_k 1.25 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.7 kJ/mol #03TRU/LEN + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000PaO2+ +1.000H2O = PaO2(OH) + log_k -7 #Original data 03TRU/LEN and 04FOU/PER + delta_h 61 kJ/mol #03TRU/LEN + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)+ + log_k 5.13 #07GIA/TRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +2.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)2- + log_k 8.24 #07GIA/TRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +3.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)3-3 + log_k 9.83 #07GIA/TRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000PaO2+ +2.000H2O = PaO2(OH)2- + log_k -16.4 #04FOU/PER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Zr+4 +1.000H2O = Zr(OH)+3 + log_k 0.32 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Zr+4 +2.000H2O = Zr(OH)2+2 + log_k 0.98 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Zr+4 +4.000H2O = Zr(OH)4 + log_k -2.19 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-6.000H+ +1.000Zr+4 +6.000H2O = Zr(OH)6-2 + log_k -29 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-15.000H+ +4.000Zr+4 +15.000H2O = Zr4(OH)15+ + log_k 12.58 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-16.000H+ +4.000Zr+4 +16.000H2O = Zr4(OH)16 + log_k 8.39 #05BRO/CUR + delta_h 301.12 kJ/mol # + # Enthalpy of formation: -6706.16 kJ/mol 05BRO/CUR + + ++1.000NO3- +1.000Zr+4 = ZrNO3+3 + log_k 1.59 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000NO3- +1.000Zr+4 = Zr(NO3)2+2 + log_k 2.64 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000SO4-2 +1.000Zr+4 = ZrSO4+2 + log_k 7.04 #05BRO/CUR + delta_h 36.94 kJ/mol # + # Enthalpy of formation: -1480.9 kJ/mol 05BRO/CUR + + ++1.000F- +1.000Zr+4 = ZrF+3 + log_k 10.12 #05BRO/CUR + delta_h -17.5 kJ/mol #05BRO/CUR + # Enthalpy of formation: -961.35 kJ/mol + + ++2.000F- +1.000Zr+4 = ZrF2+2 + log_k 18.55 #05BRO/CUR + delta_h -16.8 kJ/mol #05BRO/CUR + # Enthalpy of formation: -1296 kJ/mol + + ++3.000F- +1.000Zr+4 = ZrF3+ + log_k 24.72 #05BRO/CUR + delta_h -11.2 kJ/mol #05BRO/CUR + # Enthalpy of formation: -1625.75 kJ/mol + + ++4.000F- +1.000Zr+4 = ZrF4 + log_k 30.11 #05BRO/CUR + delta_h -22 kJ/mol #05BRO/CUR + # Enthalpy of formation: -1971.9 kJ/mol + + ++5.000F- +1.000Zr+4 = ZrF5- + log_k 34.6 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++6.000F- +1.000Zr+4 = ZrF6-2 + log_k 38.11 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cl- +1.000Zr+4 = ZrCl+3 + log_k 1.59 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Cl- +1.000Zr+4 = ZrCl2+2 + log_k 2.17 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +3.000Zr+4 +4.000H2O = Zr3(OH)4+8 + log_k 0.4 #05BRO/CUR + delta_h -1.98 kJ/mol # + # Enthalpy of formation: -2970.8 kJ/mol 05BRO/CUR + + ++4.000CO3-2 +1.000Zr+4 = Zr(CO3)4-4 + log_k 42.9 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000SO4-2 +1.000Zr+4 = Zr(SO4)2 + log_k 11.54 #05BRO/CUR + delta_h 67.38 kJ/mol # + # Enthalpy of formation: -2359.8 kJ/mol 05BRO/CUR + + ++3.000SO4-2 +1.000Zr+4 = Zr(SO4)3-2 + log_k 14.3 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Sb(OH)5 +1.000H2O = Sb(OH)6- + log_k -2.72 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +12.000Sb(OH)5 +4.000H2O = Sb12(OH)64-4 + log_k 20.34 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-5.000H+ +12.000Sb(OH)5 +5.000H2O = Sb12(OH)65-5 + log_k 16.72 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-6.000H+ +12.000Sb(OH)5 +6.000H2O = Sb12(OH)66-6 + log_k 11.89 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-7.000H+ +12.000Sb(OH)5 +7.000H2O = Sb12(OH)67-7 + log_k 6.07 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Cm+3 +1.000H2O = Cm(OH)+2 + log_k -7.2 #03GUI/FAN + delta_h 79.365 kJ/mol # + # Enthalpy of formation: -821.465 kJ/mol + + +-2.000H+ +1.000Cm+3 +2.000H2O = Cm(OH)2+ + log_k -15.1 #03GUI/FAN + delta_h 144.956 kJ/mol # + # Enthalpy of formation: -1041.704 kJ/mol + + +-3.000H+ +1.000Cm+3 +3.000H2O = Cm(OH)3 + log_k -26.2 #03GUI/FAN + delta_h 231.675 kJ/mol # + # Enthalpy of formation: -1240.815 kJ/mol + + ++1.000CO3-2 +1.000Cm+3 = CmCO3+ + log_k 7.9 #06DUR/CER + delta_h 153.982 kJ/mol # + # Enthalpy of formation: -1136.248 kJ/mol + + ++2.000CO3-2 +1.000Cm+3 = Cm(CO3)2- + log_k 12.6 #06DUR/CER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000CO3-2 +1.000Cm+3 = Cm(CO3)3-3 + log_k 14.6 #06DUR/CER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000CO3-2 +1.000Cm+3 = CmHCO3+2 + log_k 13.43 #03GUI/FAN, same as Am + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000H4(SiO4) +1.000Cm+3 = CmSiO(OH)3+2 + log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NO3- +1.000Cm+3 = CmNO3+2 + log_k 1.33 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000H2(PO4)- +1.000Cm+3 = CmPO4 + log_k -7.66 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +2.000H2(PO4)- +1.000Cm+3 = Cm(PO4)2-3 + log_k -19.23 #estimated by corrlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000H2(PO4)- +1.000Cm+3 = Cm(HPO4)+ + log_k -1.7 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +2.000H2(PO4)- +1.000Cm+3 = Cm(HPO4)2- + log_k -5.21 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Cm+3 +4.000H2O = Cm(OH)4- + log_k -40.7 #07NEC/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000SO4-2 +1.000Cm+3 = CmSO4+ + log_k 3.3 #03GUI/FAN, same as Am + delta_h 15.64 kJ/mol # + # Enthalpy of formation: -1508.7 kJ/mol estimated by analogy with Ln + + ++2.000SO4-2 +1.000Cm+3 = Cm(SO4)2- + log_k 3.7 #03GUI/FAN, same as Am + delta_h 20.88 kJ/mol # + # Enthalpy of formation: -2412.8 kJ/mol estimated by analogy with Ln + + ++1.000F- +1.000Cm+3 = CmF+2 + log_k 3.4 #03GUI/FAN, same as Am + delta_h 25.613 kJ/mol # + # Enthalpy of formation: -924.737 kJ/mol + + ++2.000F- +1.000Cm+3 = CmF2+ + log_k 5.8 #03GUI/FAN, same as Am + delta_h 20.62 kJ/mol # + # Enthalpy of formation: -1265.08 kJ/mol + + ++3.000F- +1.000Cm+3 = CmF3 + log_k 11.18 #69AZI/LYL + delta_h -15.485 kJ/mol # + # Enthalpy of formation: -1636.535 kJ/mol + + ++1.000Cl- +1.000Cm+3 = CmCl+2 + log_k 0.24 #03GUI/FAN, same as Am + delta_h 22.512 kJ/mol # + # Enthalpy of formation: -759.568 kJ/mol + + ++2.000Cl- +1.000Cm+3 = CmCl2+ + log_k -0.74 #03GUI/FAN, same as Am + delta_h 41.165 kJ/mol # + # Enthalpy of formation: -907.995 kJ/mol + + ++1.000H2(PO4)- +1.000Cm+3 = Cm(H2PO4)+2 + log_k 2.4 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000S2O4-2 = H2S2O4 + log_k 2.8 #04CHI + delta_h 20.207 kJ/mol # + # Enthalpy of formation: -733.293 kJ/mol + + ++1.000H+ +1.000S2O4-2 = HS2O4- + log_k 2.5 #04CHI + delta_h 3.834 kJ/mol # + # Enthalpy of formation: -749.666 kJ/mol + + ++8.000H+ +4.000e- +1.000CrO4-2 -4.000H2O = Cr+2 + log_k 67.22 #04CHI + delta_h -421.939 kJ/mol # + # Enthalpy of formation: -157.62 kJ/mol + + ++8.000H+ +3.000e- +1.000CrO4-2 -4.000H2O = Cr+3 + log_k 73.62 # + delta_h -504.82 kJ/mol # + # Enthalpy of formation: -240.5 kJ/mol 04CHI + + ++1.000H+ +1.000CrO4-2 = HCrO4- + log_k 6.52 #87PAL/WES, 04CHI + delta_h 6.016 kJ/mol # + # Enthalpy of formation: -872.984 kJ/mol + + ++2.000H+ +1.000CrO4-2 = H2CrO4 + log_k 6.32 #76BAE/MES, 04CHI + delta_h 39.596 kJ/mol # + # Enthalpy of formation: -839.404 kJ/mol + + ++2.000H+ +2.000CrO4-2 -1.000H2O = Cr2O7-2 + log_k 14.75 #87PAL/WES, 04CHI + delta_h -3.752 kJ/mol # + # Enthalpy of formation: -1475.923 kJ/mol + + ++1.000H+ +1.000H2(PO4)- +1.000CrO4-2 -1.000H2O = HCrPO7-2 + log_k 6.37 # + delta_h -36.39 kJ/mol # + # Enthalpy of formation: -1932.16 kJ/mol 76DEL/HEP + + ++2.000H+ +1.000H2(PO4)- +1.000CrO4-2 -1.000H2O = H2CrPO7- + log_k 9.02 # + delta_h -51.49 kJ/mol # + # Enthalpy of formation: -1947.26 kJ/mol 76DEL/HWP + + ++2.000H+ +1.000Cl- +1.000CrO4-2 -1.000H2O = CrO3Cl- + log_k 8.08 # + delta_h 5.5 kJ/mol # + # Enthalpy of formation: -754.8 kJ/mol 76DEL/HEP + + +-1.000H+ +1.000Cr+2 +1.000H2O = Cr(OH)+ + log_k -5.3 #83MIC/DEB, 04CHI + delta_h 30.327 kJ/mol # + # Enthalpy of formation: -413.123 kJ/mol + + ++1.000Cl- +1.000Cr+2 = CrCl+ + log_k 5.6 #91ALL/BRO + delta_h -20.2 kJ/mol #91ALL/BRO + # Enthalpy of formation: -344.9 kJ/mol + + +-1.000H+ +1.000Cr+3 +1.000H2O = Cr(OH)+2 + log_k -3.57 #87RAI/SAS, 04CHI + delta_h 38.079 kJ/mol # + # Enthalpy of formation: -488.251 kJ/mol + + +-2.000H+ +1.000Cr+3 +2.000H2O = Cr(OH)2+ + log_k -9.84 #87RAI/SAS, 04CHI + delta_h 98.567 kJ/mol # + # Enthalpy of formation: -713.593 kJ/mol + + +-3.000H+ +1.000Cr+3 +3.000H2O = Cr(OH)3 + log_k -16.19 #87RAI/SAS, 04CHI + delta_h 154.249 kJ/mol # + # Enthalpy of formation: -943.74 kJ/mol + + +-4.000H+ +1.000Cr+3 +4.000H2O = Cr(OH)4- + log_k -27.65 #87RAI/SAS, 04CHI + delta_h 203.822 kJ/mol # + # Enthalpy of formation: -1179.997 kJ/mol + + +-2.000H+ +2.000Cr+3 +2.000H2O = Cr2(OH)2+4 + log_k -5 #87RAI/SAS, 04CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +3.000Cr+3 +4.000H2O = Cr3(OH)4+5 + log_k -10.75 #87RAI/SAS, 04CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000H2(PO4)- +1.000Cr+3 = Cr(HPO4)+ + log_k 2.25 #76ALE/MAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H2(PO4)- +1.000Cr+3 = Cr(H2PO4)+2 + log_k 2.56 #66LAH/ADI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(H2PO4)- + log_k -7.87 #98ZIE/JON + delta_h 12.2 kJ/mol #98ZIE/JON + # Enthalpy of formation: -2388.42 kJ/mol + + +-4.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(HPO4)-2 + log_k -17.92 #98ZIE/JON + delta_h 13.9 kJ/mol #98ZIE/JON + # Enthalpy of formation: -2386.7 kJ/mol + + +-5.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(PO4)-3 + log_k -30.39 #98ZIE/JON + delta_h 23.8 kJ/mol #98ZIE/JON + # Enthalpy of formation: -2376.8 kJ/mol + + +-5.000H+ +2.000H2(PO4)- +1.000Cr+3 +4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + log_k -28.76 #98ZIE/JON + delta_h 14 kJ/mol #98ZIE/JON + # Enthalpy of formation: -3975.04 kJ/mol + + ++1.000SO4-2 +1.000Cr+3 = CrSO4+ + log_k 4.61 #81TUR/WHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cl- +1.000Cr+3 = CrCl+2 + log_k 0.62 #64SIL/MAR + delta_h 20.92 kJ/mol #64SIL/MAR + # Enthalpy of formation: -386.66 kJ/mol + + ++2.000Cl- +1.000Cr+3 = CrCl2+ + log_k -0.71 #64SIL/MAR + delta_h 20.92 kJ/mol #64SIL/MAR + # Enthalpy of formation: -553.74 kJ/mol + + +-1.000H+ +2.000Cl- +1.000Cr+3 +1.000H2O = Cr(OH)Cl2 + log_k -5.73 # + delta_h 32.72 kJ/mol # + # Enthalpy of formation: -827.77 kJ/mol 76DEL/HEP + + ++1.000Br- +1.000Cr+3 = CrBr+2 + log_k -0.62 # + delta_h 22.6 kJ/mol # + # Enthalpy of formation: -339.322 kJ/mol 76DEL/HEP + + ++1.000F- +1.000Cr+3 = CrF+2 + log_k 5.21 #81TUR/WHI + delta_h -2.51 kJ/mol #53HEP/JOL + # Enthalpy of formation: -578.36 kJ/mol + + ++2.000F- +1.000Cr+3 = CrF2+ + log_k 9.31 #81TUR/WHI + delta_h -0.418 kJ/mol #53HEP/JOL + # Enthalpy of formation: -911.618 kJ/mol + + ++3.000F- +1.000Cr+3 = CrF3 + log_k 11.91 #81TUR/WHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000I- = SnI2 + log_k 2.69 #68HAI/JOH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 -6.000H+ +6.000H2O = Sn(OH)6-2 + log_k -18.88 #98ODA/AMA in 99LOT/OCH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 -5.000H+ +5.000H2O = Sn(OH)5- + log_k -8.46 #98ODA/AMA in 99 LOT/OCH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -1.000H+ +1.000H2O = Th(OH)+3 + log_k -2.2 #05ALT/NEC + delta_h 53.64 kJ/mol # + # Enthalpy of formation: -1001.218 kJ/mol + + ++1.000Th+4 -2.000H+ +2.000H2O = Th(OH)2+2 + log_k -6.6 #05ALT/NEC + delta_h 93.974 kJ/mol # + # Enthalpy of formation: -1246.714 kJ/mol + + ++1.000Th+4 -3.000H+ +3.000H2O = Th(OH)3+ + log_k -11.4 #05ALT/NEC + delta_h 123.81 kJ/mol # + # Enthalpy of formation: -1502.707 kJ/mol + + ++2.000Th+4 -2.000H+ +2.000H2O = Th2(OH)2+6 + log_k -5.7 #02NEC/MUL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000Th+4 -8.000H+ +8.000H2O = Th4(OH)8+8 + log_k -20.4 #02NEC/MUL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000F- = ThF+3 + log_k 7.64 # + delta_h -1.999 kJ/mol # + # Enthalpy of formation: -1106.377 kJ/mol + + ++1.000Th+4 +2.000F- = ThF2+2 + log_k 13.36 # + delta_h -2.237 kJ/mol # + # Enthalpy of formation: -1441.965 kJ/mol + + ++1.000Th+4 +3.000F- = ThF3+ + log_k 17.54 # + delta_h -3.216 kJ/mol # + # Enthalpy of formation: -1778.294 kJ/mol + + ++1.000Th+4 +4.000F- = ThF4 + log_k 20.41 # + delta_h -4.447 kJ/mol # + # Enthalpy of formation: -2114.874 kJ/mol + + ++1.000Th+4 +1.000Cl- = ThCl+3 + log_k 1.21 # + delta_h 0.885 kJ/mol # + # Enthalpy of formation: -935.222 kJ/mol + + ++1.000Th+4 +1.000SO4-2 = Th(SO4)+2 + log_k 7.88 #Recalculated from 02HUM/BER + delta_h 2.814 kJ/mol # + # Enthalpy of formation: -1675.553 kJ/mol + + ++1.000Th+4 +2.000SO4-2 = Th(SO4)2 + log_k 11.82 # + delta_h 21.002 kJ/mol # + # Enthalpy of formation: -2566.705 kJ/mol + + ++1.000Th+4 +1.000NO3- = Th(NO3)+3 + log_k 0.82 #Estimated from An(IV) correlations + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +5.000CO3-2 = Th(CO3)5-6 + log_k 31.2 #06ALT/NEC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++6.000Th+4 -15.000H+ +15.000H2O = Th6(OH)15+9 + log_k -34 #02NEC/MUL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -3.000H+ +1.000CO3-2 +3.000H2O = Th(OH)3(CO3)- + log_k -3.5 #06ALT/NEC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +4.000H2O = Th(OH)4 + log_k -17 #05ALT/NEC + delta_h 150.897 kJ/mol # + # Enthalpy of formation: -1761.45 kJ/mol + + ++1.000UO2+2 -1.000H+ +1.000H2O = UO2(OH)+ + log_k -5.25 #03GUI/FAN + delta_h 43.458 kJ/mol # + # Enthalpy of formation: -1261.372 kJ/mol + + ++2.000UO2+2 -1.000H+ +1.000H2O = (UO2)2(OH)+3 + log_k -2.7 #92GRE/FUG + delta_h 14.354 kJ/mol # + # Enthalpy of formation: -2309.476 kJ/mol + + ++2.000UO2+2 -2.000H+ +2.000H2O = (UO2)2(OH)2+2 + log_k -5.62 #92GRE/FUG + delta_h 37.595 kJ/mol # + # Enthalpy of formation: -2572.065 kJ/mol + + ++3.000UO2+2 -5.000H+ +5.000H2O = (UO2)3(OH)5+ + log_k -15.55 #92GRE/FUG + delta_h 97.063 kJ/mol # + # Enthalpy of formation: -4389.086 kJ/mol + + ++3.000UO2+2 -7.000H+ +7.000H2O = (UO2)3(OH)7- + log_k -32.2 #92SAN/BRU + delta_h 229.868 kJ/mol # + # Enthalpy of formation: -4827.942 kJ/mol + + ++1.000UO2+2 -2.000H+ +2.000H2O = UO2(OH)2 + log_k -12.15 #03GUI/FAN + delta_h 111.16 kJ/mol # + # Enthalpy of formation: -1479.5 kJ/mol 82WAG/EVA + + ++1.000UO2+2 -3.000H+ +3.000H2O = UO2(OH)3- + log_k -20.25 #03GUI/FAN + delta_h 148.06 kJ/mol #Estimated by linear correlations + # Enthalpy of formation: -1728.43 kJ/mol + + ++1.000UO2+2 -4.000H+ +4.000H2O = UO2(OH)4-2 + log_k -32.4 #03GUI/FAN + delta_h 156.138 kJ/mol # + # Enthalpy of formation: -2006.182 kJ/mol + + ++1.000UO2+2 +1.000SO4-2 = UO2(SO4) + log_k 3.15 #03GUI/FAN + delta_h 19.5 kJ/mol #03GUI/FAN + # Enthalpy of formation: -1908.84 kJ/mol + + ++1.000UO2+2 +2.000SO4-2 = UO2(SO4)2-2 + log_k 4.14 #03GUI/FAN + delta_h 35.1 kJ/mol #03GUI/FAN + # Enthalpy of formation: -2802.58 kJ/mol + + ++1.000UO2+2 +1.000Cl- = UO2Cl+ + log_k 0.17 #92GRE/FUG + delta_h 8 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1178.08 kJ/mol + + ++1.000UO2+2 +2.000Cl- = UO2Cl2 + log_k -1.1 #92GRE/FUG + delta_h 15 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1338.16 kJ/mol + + ++1.000UO2+2 +1.000F- = UO2F+ + log_k 5.16 #03GUI/FAN + delta_h 1.7 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1352.65 kJ/mol + + ++1.000UO2+2 +2.000F- = UO2F2 + log_k 8.83 #03GUI/FAN + delta_h 2.1 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1687.6 kJ/mol + + ++1.000UO2+2 +3.000F- = UO2F3- + log_k 10.9 #03GUI/FAN + delta_h 2.35 kJ/mol #92GRE/FUG + # Enthalpy of formation: -2022.7 kJ/mol + + ++1.000UO2+2 +4.000F- = UO2F4-2 + log_k 11.84 #03GUI/FAN + delta_h 0.29 kJ/mol #92GRE/FUG + # Enthalpy of formation: -2360.11 kJ/mol + + ++1.000UO2+2 +1.000Br- = UO2Br+ + log_k 0.22 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000NO3- = UO2(NO3)+ + log_k 0.3 #92GRE/FUG + delta_h 993.035 kJ/mol #89SMI/MAR + # Enthalpy of formation: -232.815 kJ/mol + + ++1.000UO2+2 +2.000CO3-2 = UO2(CO3)2-2 + log_k 16.61 #03GUI/FAN + delta_h 18.5 kJ/mol #92GRE/FUG + # Enthalpy of formation: -2350.96 kJ/mol + + ++1.000UO2+2 +3.000CO3-2 = UO2(CO3)3-4 + log_k 21.84 #03GUI/FAN + delta_h -39.2 kJ/mol # + # Enthalpy of formation: -3083.89 kJ/mol + + ++1.000UO2+2 +1.000S2O3-2 = UO2(S2O3) + log_k 2.8 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000UO2+2 +6.000CO3-2 = (UO2)3(CO3)6-6 + log_k 54 #92GRE/FUG + delta_h -62.7 kJ/mol #92GRE/FUG + # Enthalpy of formation: -7171.08 kJ/mol + + ++1.000UO2+2 +1.000CO3-2 = UO2(CO3) + log_k 9.94 #03GUI/FAN + delta_h 5 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1689.23 kJ/mol + + ++1.000UO2+2 +1.000H2(PO4)- = UO2(H2PO4)+ + log_k 3.26 #92GRE/FUG + delta_h -15.34 kJ/mol # + # Enthalpy of formation: -2336.94 kJ/mol + + ++1.000UO2+2 +2.000H2(PO4)- = UO2(H2PO4)2 + log_k 4.92 #92GRE/FUG + delta_h -51.871 kJ/mol # + # Enthalpy of formation: -6902.925 kJ/mol + + ++1.000UO2+2 -2.000H+ +1.000H2(PO4)- = UO2(PO4)- + log_k -6.33 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -1.000H+ +1.000H2(PO4)- = UO2(HPO4) + log_k 0.03 #92GRE/FUG + delta_h 2.795 kJ/mol # + # Enthalpy of formation: -4408.507 kJ/mol + + ++1.000UO2+2 +1.000H+ +1.000H2(PO4)- = UO2(H3PO4)+2 + log_k 2.9 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000H+ +2.000H2(PO4)- = UO2H5(PO4)2+ + log_k 5.93 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000SO3-2 = UO2(SO3) + log_k 6.6 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 +1.000NpO2+2 +6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 + log_k 53.59 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (UO2)2(CO3)(OH)3- + log_k -0.86 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000UO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (UO2)3(CO3)(OH)3+ + log_k 0.66 #92GRE/FUG + delta_h 81.159 kJ/mol # + # Enthalpy of formation: -4361.23 kJ/mol + + ++3.000UO2+2 -4.000H+ +4.000H2O = (UO2)3(OH)4+2 + log_k -11.9 #92GRE/FUG + delta_h 84.264 kJ/mol # + # Enthalpy of formation: -4251.906 kJ/mol + + ++4.000UO2+2 -7.000H+ +7.000H2O = (UO2)4(OH)7+ + log_k -21.9 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 -1.000H+ +1.000H2O = PuO2(OH)+ + log_k -5.5 #01LEM/FUG + delta_h 28 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1079.866 kJ/mol + + ++1.000PuO2+2 -2.000H+ +2.000H2O = PuO2(OH)2 + log_k -13.2 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000PuO2+2 -2.000H+ +2.000H2O = (PuO2)2(OH)2+2 + log_k -7.5 #01LEM/FUG + delta_h 43.583 kJ/mol # + # Enthalpy of formation: -2172.149 kJ/mol + + ++1.000PuO2+2 +1.000CO3-2 = PuO2(CO3) + log_k 9.5 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +2.000CO3-2 = PuO2(CO3)2-2 + log_k 14.7 #03GUI/FAN + delta_h -27 kJ/mol #03GUI/FAN + # Enthalpy of formation: -2199.496 kJ/mol + + ++1.000PuO2+2 +3.000CO3-2 = PuO2(CO3)3-4 + log_k 18 #03GUI/FAN + delta_h -38.6 kJ/mol #03GUI/FAN + # Enthalpy of formation: -2886.326 kJ/mol + + ++3.000PuO2+2 +6.000CO3-2 = (PuO2)3(CO3)6-6 + log_k 46.02 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 +1.000PuO2+2 +6.000CO3-2 = PuO2(CO3)6(UO2)2-6 + log_k 53.48 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000Cl- = PuO2Cl+ + log_k 0.23 #03GUI/FAN + delta_h 4.187 kJ/mol # + # Enthalpy of formation: -984.929 kJ/mol + + ++1.000PuO2+2 +2.000Cl- = PuO2Cl2 + log_k -1.15 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000F- = PuO2F+ + log_k 4.56 #01LEM/FUG + delta_h -3.653 kJ/mol # + # Enthalpy of formation: -1161.039 kJ/mol + + ++1.000PuO2+2 +2.000F- = PuO2F2 + log_k 7.25 #01LEM/FUG + delta_h 1.208 kJ/mol # + # Enthalpy of formation: -1491.528 kJ/mol + + ++1.000PuO2+2 +3.000F- = PuO2F3- + log_k 9.59 #85SAW/CHA + delta_h 2.401 kJ/mol # + # Enthalpy of formation: -1825.685 kJ/mol + + ++1.000PuO2+2 +1.000SO4-2 = PuO2(SO4) + log_k 3.38 #01LEM/FUG + delta_h 16.1 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1715.276 kJ/mol + + ++1.000PuO2+2 +2.000SO4-2 = PuO2(SO4)2-2 + log_k 4.4 #01LEM/FUG + delta_h 43 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2597.716 kJ/mol + + ++1.000PuO2+2 +1.000e- = PuO2+ + log_k 15.82 # + delta_h -88.091 kJ/mol #01LEM/FUG + # Enthalpy of formation: -910.127 kJ/mol + + ++1.000PuO2+ +3.000CO3-2 = PuO2(CO3)3-5 + log_k 5.03 # + delta_h -19.11 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2954.927 kJ/mol + + ++1.000PuO2+ +1.000SO4-2 = PuO2(SO4)- + log_k 0.44 #In analogy to NpO2)(SO4)- + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+ +1.000F- = PuO2F + log_k 1.2 #In analogy to NpO2)F + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+ -1.000H+ +1.000H2(PO4)- = PuO2(HPO4)- + log_k -4.86 #NEA Guidelines in 01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -1.000H+ +1.000H2O = Pu(OH)+3 + log_k 0.6 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 36 kJ/mol #01LEM/FUG + # Enthalpy of formation: -789.725 kJ/mol + + ++1.000Pu+4 -2.000H+ +2.000H2O = Pu(OH)2+2 + log_k 0.6 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 49.569 kJ/mol # + # Enthalpy of formation: -1061.986 kJ/mol + + ++1.000Pu+4 -3.000H+ +3.000H2O = Pu(OH)3+ + log_k -2.3 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 68.543 kJ/mol # + # Enthalpy of formation: -1328.842 kJ/mol + + ++1.000Pu+4 -4.000H+ +4.000H2O = Pu(OH)4 + log_k -8.5 #03GUI/FAN + delta_h 99.049 kJ/mol # + # Enthalpy of formation: -1584.166 kJ/mol + + ++1.000Pu+4 +5.000CO3-2 = Pu(CO3)5-6 + log_k 35.65 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +4.000CO3-2 = Pu(CO3)4-4 + log_k 37 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000SO4-2 = Pu(SO4)+2 + log_k 6.89 #01LEM/FUG + delta_h 13.753 kJ/mol # + # Enthalpy of formation: -1435.482 kJ/mol + + ++1.000Pu+4 +2.000SO4-2 = Pu(SO4)2 + log_k 11.14 #01LEM/FUG + delta_h 43.906 kJ/mol # + # Enthalpy of formation: -2314.669 kJ/mol + + ++1.000Pu+4 +1.000Cl- = PuCl+3 + log_k 1.8 #01LEM/FUG + delta_h 19.82 kJ/mol # + # Enthalpy of formation: -687.155 kJ/mol + + ++1.000Pu+4 +1.000F- = PuF+3 + log_k 8.84 #01LEM/FUG + delta_h 9.1 kJ/mol #01LEM/FUG + # Enthalpy of formation: -866.145 kJ/mol + + ++1.000Pu+4 +2.000F- = PuF2+2 + log_k 15.7 #01LEM/FUG + delta_h 11 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1199.595 kJ/mol + + ++1.000Pu+4 +1.000I- = PuI+3 + log_k 1.62 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000NO3- = Pu(NO3)+3 + log_k 1.95 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000Br- = PuBr+3 + log_k 1.6 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +3.000F- = PuF3+ + log_k 20.11 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000e- = Pu+3 + log_k 17.69 # + delta_h -51.895 kJ/mol # + # Enthalpy of formation: -591.79 kJ/mol 01LEM/FUG + + ++1.000Pu+3 -1.000H+ +1.000H2O = Pu(OH)+2 + log_k -6.9 #01LEM/FUG + delta_h 78.274 kJ/mol # + # Enthalpy of formation: -799.346 kJ/mol + + ++1.000Pu+3 -2.000H+ +2.000H2O = Pu(OH)2+ + log_k -15.9 #80ALL/KIP + delta_h 150.342 kJ/mol # + # Enthalpy of formation: -1013.108 kJ/mol + + ++1.000Pu+3 -3.000H+ +3.000H2O = Pu(OH)3 + log_k -25.3 #80ALL/KIP + delta_h 227.54 kJ/mol # + # Enthalpy of formation: -1221.74 kJ/mol + + ++1.000Pu+3 +1.000CO3-2 = Pu(CO3)+ + log_k 7.64 #Estimated by correlation with An(III) in function of ionic radii + delta_h 152.754 kJ/mol # + # Enthalpy of formation: -1114.266 kJ/mol + + ++1.000Pu+3 +2.000CO3-2 = Pu(CO3)2- + log_k 12.54 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +3.000CO3-2 = Pu(CO3)3-3 + log_k 16.4 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000SO4-2 = Pu(SO4)+ + log_k 3.91 #01LEM/FUG + delta_h 17.24 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1483.89 kJ/mol + + ++1.000Pu+3 +2.000SO4-2 = Pu(SO4)2- + log_k 5.7 #01LEM/FUG + delta_h 11.88 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2398.59 kJ/mol + + ++1.000Pu+3 +1.000I- = PuI+2 + log_k 1.1 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 -1.000H+ +1.000H2(PO4)- = Pu(HPO4)+ + log_k -1.82 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 -2.000H+ +2.000H2(PO4)- = Pu(HPO4)2- + log_k -5.46 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000NO3- = Pu(NO3)+2 + log_k 1.33 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000e- = U+3 + log_k -9.35 #92GRE/FUG + delta_h 102.1 kJ/mol #92GRE/FUG + # Enthalpy of formation: -489.1 kJ/mol + + ++1.000UO2+2 +4.000H+ +2.000e- -2.000H2O = U+4 + log_k 9.04 #92GRE/FUG + delta_h -143.86 kJ/mol # + # Enthalpy of formation: -591.2 kJ/mol 92GRE/FUG + + ++1.000U+4 -1.000H+ +1.000H2O = U(OH)+3 + log_k -0.54 #92GRE/FUG + delta_h 46.91 kJ/mol # + # Enthalpy of formation: -830.12 kJ/mol + + ++1.000U+4 -4.000H+ +4.000H2O = U(OH)4 + log_k -10 #03GUI/FAN + delta_h 109.881 kJ/mol # + # Enthalpy of formation: -1624.639 kJ/mol + + ++1.000U+4 +5.000CO3-2 = U(CO3)5-6 + log_k 34 #03GUI/FAN + delta_h -20 kJ/mol #03GUI/FAN + # Enthalpy of formation: -3987.35 kJ/mol + + ++1.000U+4 +1.000SO4-2 = U(SO4)+2 + log_k 6.58 #92GRE/FUG + delta_h 8 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1492.54 kJ/mol + + ++1.000U+4 +2.000SO4-2 = U(SO4)2 + log_k 10.51 #92GRE/FUG + delta_h 32.7 kJ/mol #92GRE/FUG + # Enthalpy of formation: -2377.18 kJ/mol + + ++1.000U+4 +1.000Cl- = UCl+3 + log_k 1.72 #92GRE/FUG + delta_h -19 kJ/mol #92GRE/FUG + # Enthalpy of formation: -777.28 kJ/mol + + ++1.000U+4 +1.000Br- = UBr+3 + log_k 1.46 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000F- = UF+3 + log_k 9.42 #03GUI/FAN + delta_h -5.6 kJ/mol #92GRE/FUG + # Enthalpy of formation: -932.15 kJ/mol + + ++1.000U+4 +2.000F- = UF2+2 + log_k 16.56 #03GUI/FAN + delta_h -3.5 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1265.4 kJ/mol + + ++1.000U+4 +3.000F- = UF3+ + log_k 21.89 #03GUI/FAN + delta_h 0.5 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1596.75 kJ/mol + + ++1.000U+4 +4.000F- = UF4 + log_k 26.34 #03GUI/FAN + delta_h -8.429 kJ/mol # + # Enthalpy of formation: -1941.029 kJ/mol + + ++1.000U+4 +5.000F- = UF5- + log_k 27.73 #03GUI/FAN + delta_h -11.624 kJ/mol # + # Enthalpy of formation: -2279.574 kJ/mol + + ++1.000U+4 +6.000F- = UF6-2 + log_k 29.8 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000I- = UI+3 + log_k 1.25 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000NO3- = U(NO3)+3 + log_k 1.47 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +2.000NO3- = U(NO3)2+2 + log_k 2.3 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +4.000CO3-2 = U(CO3)4-4 + log_k 35.12 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000e- = UO2+ + log_k 1.48 # + delta_h -6.127 kJ/mol # + # Enthalpy of formation: -1025.127 kJ/mol + + ++1.000UO2+ +3.000CO3-2 = UO2(CO3)3-5 + log_k 6.95 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000e- = Np+3 + log_k 3.7 # + delta_h 28.838 kJ/mol # + # Enthalpy of formation: -527.184 kJ/mol 01LEM/FUG + + ++1.000Np+3 -1.000H+ +1.000H2O = Np(OH)+2 + log_k -6.8 #01LEM/FUG + delta_h 77.089 kJ/mol # + # Enthalpy of formation: -735.925 kJ/mol + + ++1.000Np+3 -2.000H+ +2.000H2O = Np(OH)2+ + log_k -17 #80ALL/KIP + delta_h 155.529 kJ/mol # + # Enthalpy of formation: -943.315 kJ/mol + + ++1.000Np+3 -3.000H+ +3.000H2O = Np(OH)3 + log_k -27 #80ALL/KIP + delta_h 235.824 kJ/mol # + # Enthalpy of formation: -1148.85 kJ/mol + + ++1.000Np+3 +1.000CO3-2 = Np(CO3)+ + log_k 7.67 #Estimated by correlation with An(III) in function of ionic radii + delta_h 156.37 kJ/mol # + # Enthalpy of formation: -1046.044 kJ/mol + + ++1.000Np+3 +2.000CO3-2 = Np(CO3)2- + log_k 12.6 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 +3.000CO3-2 = Np(CO3)3-3 + log_k 15.66 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 +1.000SO4-2 = Np(SO4)+ + log_k 3.86 #Estimated by correlation with An(III) in function of ionic radii + delta_h 17.886 kJ/mol # + # Enthalpy of formation: -1418.638 kJ/mol + + ++1.000Np+3 +2.000SO4-2 = Np(SO4)2- + log_k 5.56 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -1.000H+ +1.000H2O = Np(OH)+3 + log_k 0.55 #03GUI/FAN + delta_h 38.192 kJ/mol # + # Enthalpy of formation: -803.66 kJ/mol + + ++1.000Np+4 -4.000H+ +4.000H2O = Np(OH)4 + log_k -8.3 #03GUI/FAN + delta_h 101.442 kJ/mol # + # Enthalpy of formation: -1597.9 kJ/mol + + ++1.000Np+4 +4.000CO3-2 = Np(CO3)4-4 + log_k 36.68 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +5.000CO3-2 = Np(CO3)5-6 + log_k 35.61 #01LEM/FUG + delta_h -1.612 kJ/mol # + # Enthalpy of formation: -3933.784 kJ/mol + + ++1.000Np+4 +1.000SO4-2 = Np(SO4)+2 + log_k 6.85 #01LEM/FUG + delta_h 29.84 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1435.522 kJ/mol 01LEM/FUG + + ++1.000Np+4 +2.000SO4-2 = Np(SO4)2 + log_k 11.05 #01LEM/FUG + delta_h 55.38 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2319.322 kJ/mol + + ++1.000Np+4 +1.000Cl- = NpCl+3 + log_k 1.5 #01LEM/FUG + delta_h 24.173 kJ/mol # + # Enthalpy of formation: -698.929 kJ/mol + + ++1.000Np+4 +1.000F- = NpF+3 + log_k 8.96 #01LEM/FUG + delta_h 1.5 kJ/mol #01LEM/FUG + # Enthalpy of formation: -889.872 kJ/mol + + ++1.000Np+4 +2.000F- = NpF2+2 + log_k 15.7 #01LEM/FUG + delta_h 15.93 kJ/mol # + # Enthalpy of formation: -1210.792 kJ/mol + + ++1.000Np+4 +3.000F- = NpF3+ + log_k 20.05 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +4.000F- = NpF4 + log_k 25.95 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000I- = NpI+3 + log_k 1.5 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000NO3- = Np(NO3)+3 + log_k 1.9 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -3.000H+ +1.000CO3-2 +3.000H2O = Np(CO3)(OH)3- + log_k 3.82 #93ERI/NDA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +1.000e- = NpO2+ + log_k 19.59 # + delta_h -117.448 kJ/mol # + # Enthalpy of formation: -978.181 kJ/mol 01LEM/FUG + + ++1.000NpO2+ -1.000H+ +1.000H2O = NpO2(OH) + log_k -11.3 #01LEM/FUG + delta_h 64.785 kJ/mol # + # Enthalpy of formation: -1199.226 kJ/mol + + ++1.000NpO2+ +1.000CO3-2 = NpO2(CO3)- + log_k 4.96 #01LEM/FUG + delta_h 59.904 kJ/mol # + # Enthalpy of formation: -1593.507 kJ/mol + + ++1.000NpO2+ +2.000CO3-2 = NpO2(CO3)2-3 + log_k 6.53 #01LEM/FUG + delta_h 39.027 kJ/mol # + # Enthalpy of formation: -2289.614 kJ/mol + + ++1.000NpO2+ +3.000CO3-2 = NpO2(CO3)3-5 + log_k 5.5 # + delta_h -13.249 kJ/mol # + # Enthalpy of formation: -3017.12 kJ/mol 01LEM/FUG + + ++1.000NpO2+ +1.000SO4-2 = NpO2(SO4)- + log_k 0.44 #01LEM/FUG + delta_h 23.2 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1864.321 kJ/mol + + ++1.000NpO2+ +1.000Cl- = NpO2Cl + log_k -0.93 #94NEC/KIM + delta_h 25.972 kJ/mol # + # Enthalpy of formation: -1119.289 kJ/mol + + ++1.000NpO2+ +1.000F- = NpO2F + log_k 1.2 #01LEM/FUG + delta_h 40.768 kJ/mol # + # Enthalpy of formation: -1272.763 kJ/mol + + ++1.000NpO2+2 +3.000CO3-2 = NpO2(CO3)3-4 + log_k 19.37 # + delta_h -41.9 kJ/mol # + # Enthalpy of formation: -2928.323 kJ/mol 01LEM/FUG + + ++1.000NpO2+2 -1.000H+ +1.000H2O = NpO2(OH)+ + log_k -5.1 #01LEM/FUG + delta_h 42.957 kJ/mol # + # Enthalpy of formation: -1103.606 kJ/mol + + ++1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2 + log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000NpO2+2 -2.000H+ +2.000H2O = (NpO2)2(OH)2+2 + log_k -6.27 #01LEM/FUG + delta_h 44.996 kJ/mol # + # Enthalpy of formation: -2248.13 kJ/mol + + ++1.000NpO2+2 +1.000CO3-2 = NpO2(CO3) + log_k 9.32 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +2.000CO3-2 = NpO2(CO3)2-2 + log_k 16.52 #01LEM/FUG + delta_h 13.776 kJ/mol # + # Enthalpy of formation: -2197.417 kJ/mol + + ++3.000NpO2+2 +6.000CO3-2 = (NpO2)3(CO3)6-6 + log_k 49.84 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +1.000SO4-2 = NpO2(SO4) + log_k 3.28 #01LEM/FUG + delta_h 16.7 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1753.373 kJ/mol + + ++1.000NpO2+2 +2.000SO4-2 = NpO2(SO4)2-2 + log_k 4.7 #01LEM/FUG + delta_h 26 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2653.413 kJ/mol + + ++1.000NpO2+2 +1.000Cl- = NpO2Cl+ + log_k 0.4 #01LEM/FUG + delta_h 8.387 kJ/mol # + # Enthalpy of formation: -1019.426 kJ/mol + + ++1.000NpO2+2 +1.000F- = NpO2F+ + log_k 4.57 #01LEM/FUG + delta_h 1.4 kJ/mol # + # Enthalpy of formation: -1194.683 kJ/mol + + ++1.000NpO2+2 +2.000F- = NpO2F2 + log_k 7.6 #01LEM/FUG + delta_h 4.321 kJ/mol # + # Enthalpy of formation: -1527.112 kJ/mol + + ++1.000NpO2+2 -1.000H+ +1.000H2(PO4)- = NpO2(HPO4) + log_k -1.01 #01LEM/FUG + delta_h 92.209 kJ/mol # + # Enthalpy of formation: -2071.124 kJ/mol + + ++1.000NpO2+2 +1.000NO3- = NpO2(NO3)+ + log_k 0.3 #logK value in analogy to UO2NO3+ + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 -2.000H+ +1.000CO3-2 +2.000H2O = NpO2(CO3)(OH)2-2 + log_k -7.69 #99CHO/BRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +1.000H+ -1.000H2O = TcO(OH)+ + log_k 2.79 # + delta_h 4.02 kJ/mol #97NGU/LAN + # Enthalpy of formation: -459.47 kJ/mol + + ++1.000TcO(OH)2 -1.000H+ +1.000H2O = (TcO)(OH)3- + log_k -10.8 # + delta_h 39.03 kJ/mol #97NGU/LAN + # Enthalpy of formation: -996.12 kJ/mol + + ++1.000Eu+3 -1.000H+ +1.000H2O = Eu(OH)+2 + log_k -7.8 #95SPA/BRU + delta_h 79.824 kJ/mol # + # Enthalpy of formation: -811.337 kJ/mol + + ++1.000Eu+3 -2.000H+ +2.000H2O = Eu(OH)2+ + log_k -15.7 #07NEC/ALT + delta_h 144.521 kJ/mol # + # Enthalpy of formation: -1032.471 kJ/mol + + ++1.000Eu+3 -3.000H+ +3.000H2O = Eu(OH)3 + log_k -26.2 #07NEC/ALT + delta_h 226.86 kJ/mol # + # Enthalpy of formation: -1235.961 kJ/mol + + ++1.000Eu+3 +1.000CO3-2 = Eu(CO3)+ + log_k 7.9 #95SPA/BRU + delta_h 167.549 kJ/mol # + # Enthalpy of formation: -1113.013 kJ/mol + + ++1.000Eu+3 +1.000F- = EuF+2 + log_k 4.33 #07LUO/BYR + delta_h 24.956 kJ/mol # + # Enthalpy of formation: -915.725 kJ/mol + + ++1.000Eu+3 +2.000F- = EuF2+ + log_k 6.55 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.483 kJ/mol # + # Enthalpy of formation: -1254.548 kJ/mol + + ++1.000Eu+3 +1.000Br- = EuBr+2 + log_k 0.25 #95SPA/BRU + delta_h 16.223 kJ/mol # + # Enthalpy of formation: -710.518 kJ/mol + + ++1.000Eu+3 +2.000Br- = EuBr2+ + log_k -0.09 #95SPA/BRU + delta_h 26.498 kJ/mol # + # Enthalpy of formation: -821.653 kJ/mol + + ++1.000Eu+3 +2.000CO3-2 = Eu(CO3)2- + log_k 12.9 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000H+ +1.000CO3-2 = Eu(HCO3)+2 + log_k 12.43 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 -2.000H+ +1.000H2(PO4)- = Eu(PO4) + log_k -7.36 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 -4.000H+ +2.000H2(PO4)- = Eu(PO4)2-3 + log_k -18.46 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000SO4-2 = Eu(SO4)+ + log_k 3.5 #95SPA/BRU + delta_h 15.577 kJ/mol # + # Enthalpy of formation: -1499.094 kJ/mol + + ++1.000Eu+3 +2.000SO4-2 = Eu(SO4)2- + log_k 5.2 #95SPA/BRU + delta_h 27.787 kJ/mol # + # Enthalpy of formation: -2396.224 kJ/mol + + ++1.000Eu+3 -1.000H+ +1.000H2(PO4)- = Eu(HPO4)+ + log_k -1.51 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 -2.000H+ +2.000H2(PO4)- = Eu(HPO4)2- + log_k -4.82 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000H2(PO4)- = Eu(H2PO4)+2 + log_k 2.4 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000Cl- = EuCl+2 + log_k 0.76 #Original data 01LUO/BYR and 04LUO/BYR + delta_h 21.929 kJ/mol # + # Enthalpy of formation: -750.482 kJ/mol + + ++1.000Eu+3 +2.000Cl- = EuCl2+ + log_k -0.05 #95SPA/BRU + delta_h 35.334 kJ/mol # + # Enthalpy of formation: -904.158 kJ/mol + + ++1.000Sm+3 -1.000H+ +1.000H2O = Sm(OH)+2 + log_k -7.9 #95SPA/BRU + delta_h 81.304 kJ/mol # + # Enthalpy of formation: -895.725 kJ/mol + + ++1.000Sm+3 +1.000Cl- = SmCl+2 + log_k 0.72 #Original data 01LUO/BYR and 07LUO/BYR + delta_h 22.277 kJ/mol # + # Enthalpy of formation: -836.002 kJ/mol + + ++1.000Sm+3 +1.000F- = SmF+2 + log_k 4.21 #07LUO/BYR + delta_h 24.18 kJ/mol # + # Enthalpy of formation: -1002.369 kJ/mol + + ++1.000Sm+3 +1.000Br- = SmBr+2 + log_k 0.23 #96FAL/REA + delta_h 17.023 kJ/mol # + # Enthalpy of formation: -795.586 kJ/mol + + ++1.000Sm+3 +1.000H+ +1.000CO3-2 = Sm(HCO3)+2 + log_k 12.43 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 +1.000NO3- = Sm(NO3)+2 + log_k 0.9 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -2.000H+ +1.000H2(PO4)- = Sm(PO4) + log_k -7.46 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -4.000H+ +2.000H2(PO4)- = Sm(PO4)2-3 + log_k -18.72 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -1.000H+ +1.000H2(PO4)- = Sm(HPO4)+ + log_k -1.61 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -2.000H+ +2.000H2(PO4)- = Sm(HPO4)2- + log_k -5.02 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 +1.000H2(PO4)- = Sm(H2PO4)+2 + log_k 2.35 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -4.000H+ +4.000H2O = Sm(OH)4- + log_k -40.7 #07NEC/ALT + delta_h 298.594 kJ/mol # + # Enthalpy of formation: -1535.925 kJ/mol + + ++1.000Sm+3 -2.000H+ +2.000H2O = Sm(OH)2+ + log_k -15.7 #07NEC/ALT + delta_h 145.698 kJ/mol # + # Enthalpy of formation: -1117.161 kJ/mol + + ++1.000Sm+3 -3.000H+ +3.000H2O = Sm(OH)3 + log_k -26.2 #07NEC/ALT + delta_h 228.395 kJ/mol # + # Enthalpy of formation: -1320.294 kJ/mol + + ++1.000Sm+3 +1.000CO3-2 = Sm(CO3)+ + log_k 7.8 #95SPA/BRU + delta_h 163.392 kJ/mol # + # Enthalpy of formation: -1203.037 kJ/mol + + ++1.000Sm+3 +2.000CO3-2 = Sm(CO3)2- + log_k 12.8 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 +1.000SO4-2 = Sm(SO4)+ + log_k 3.5 #95SPA/BRU + delta_h 16.575 kJ/mol # + # Enthalpy of formation: -1583.964 kJ/mol + + ++1.000Sm+3 +2.000SO4-2 = Sm(SO4)2- + log_k 5.2 #95SPA/BRU + delta_h 24.91 kJ/mol # + # Enthalpy of formation: -2484.969 kJ/mol + + +-1.000H+ +1.000Pd+2 +1.000H2O = Pd(OH)+ + log_k -1.86 #70NAB/KAL + delta_h 11.9 kJ/mol # + # Enthalpy of formation: -84.047 kJ/mol + + +-2.000H+ +1.000Pd+2 +2.000H2O = Pd(OH)2 + log_k -3.79 #70NAB/KAL + delta_h 15.293 kJ/mol # + # Enthalpy of formation: -366.483 kJ/mol + + +-3.000H+ +1.000Pd+2 +3.000H2O = Pd(OH)3- + log_k -15.93 #70NAB/KAL + delta_h 54.863 kJ/mol # + # Enthalpy of formation: -612.744 kJ/mol + + +-4.000H+ +1.000Pd+2 +4.000H2O = Pd(OH)4-2 + log_k -29.36 #70NAB/KAL + delta_h 118.563 kJ/mol # + # Enthalpy of formation: -834.874 kJ/mol + + ++1.000Pd+2 +1.000SO4-2 = Pd(SO4) + log_k 2.91 #87BRO/WAN + delta_h 4.596 kJ/mol # + # Enthalpy of formation: -714.86 kJ/mol + + ++1.000Pd+2 +2.000SO4-2 = Pd(SO4)2-2 + log_k 4.17 #82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +1.000Cl- = PdCl+ + log_k 5.1 #99LOT/OCH + delta_h -24.542 kJ/mol # + # Enthalpy of formation: -1.739 kJ/mol + + ++1.000Pd+2 +2.000Cl- = PdCl2 + log_k 8.3 #99LOT/OCH + delta_h -47.297 kJ/mol # + # Enthalpy of formation: -191.573 kJ/mol + + ++1.000Pd+2 +3.000Cl- = PdCl3- + log_k 10.9 #99LOT/OCH + delta_h -77.344 kJ/mol # + # Enthalpy of formation: -388.7 kJ/mol + + ++1.000Pd+2 +4.000Cl- = PdCl4-2 + log_k 11.7 #99LOT/OCH + delta_h -112.469 kJ/mol # + # Enthalpy of formation: -590.906 kJ/mol + + ++1.000Pd+2 +1.000Br- = PdBr+ + log_k 5.77 #72ELD + delta_h -30.14 kJ/mol # + # Enthalpy of formation: 38.344 kJ/mol + + ++1.000Pd+2 +1.000NH3 = Pd(NH3)+2 + log_k 9.6 #68RAS/JOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +2.000NH3 = Pd(NH3)2+2 + log_k 18.5 #68RAS/JOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +1.000I- = PdI+ + log_k 10.4 #89BAE/McK + delta_h -58.201 kJ/mol # + # Enthalpy of formation: 74.902 kJ/mol + + ++1.000Pd+2 +2.000I- = PdI2 + log_k 14.5 #97BOU + delta_h -83.42 kJ/mol # + # Enthalpy of formation: -7.096 kJ/mol + + ++1.000Pd+2 +3.000I- = PdI3- + log_k 18.6 #97BOU + delta_h -121.75 kJ/mol # + # Enthalpy of formation: -102.207 kJ/mol + + ++1.000Pd+2 +4.000I- = PdI4-2 + log_k 24.64 # + delta_h -190.052 kJ/mol # + # Enthalpy of formation: -227.288 kJ/mol + + +-1.000H+ +1.000Am+3 +1.000H2O = Am(OH)+2 + log_k -7.2 #03GUI/FAN, 88STA/KIM, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 78.411 kJ/mol # + # Enthalpy of formation: -824.119 kJ/mol + + +-2.000H+ +1.000Am+3 +2.000H2O = Am(OH)2+ + log_k -15.1 #03GUI/FAN, 88STA/KIM, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 143.704 kJ/mol # + # Enthalpy of formation: -1044.656 kJ/mol + + +-3.000H+ +1.000Am+3 +3.000H2O = Am(OH)3 + log_k -26.2 #03GUI/FAN, 88STA/KIM, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 230.125 kJ/mol # + # Enthalpy of formation: -1244.065 kJ/mol + + ++1.000Am+3 +1.000CO3-2 = Am(CO3)+ + log_k 7.9 #recalculated from 03GUI/FAN + delta_h 158.156 kJ/mol # + # Enthalpy of formation: -1133.774 kJ/mol + + ++1.000Am+3 +2.000CO3-2 = Am(CO3)2- + log_k 12.6 #recalculated from 03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +3.000CO3-2 = Am(CO3)3-3 + log_k 14.6 #Recalculated from 03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000F- = AmF+2 + log_k 3.4 #03GUI/FAN + delta_h 27.134 kJ/mol # + # Enthalpy of formation: -924.916 kJ/mol + + ++1.000Am+3 +2.000F- = AmF2+ + log_k 5.8 #95SIL/BID + delta_h 22.32 kJ/mol # + # Enthalpy of formation: -1265.08 kJ/mol + + ++1.000Am+3 +1.000Cl- = AmCl+2 + log_k 0.24 #97KÖN/FAN + delta_h 25.106 kJ/mol # + # Enthalpy of formation: -758.674 kJ/mol + + ++1.000Am+3 +2.000Cl- = AmCl2+ + log_k -0.74 #97KÖN/FAN + delta_h 40.568 kJ/mol # + # Enthalpy of formation: -910.292 kJ/mol + + ++1.000Am+3 +1.000SO4-2 = Am(SO4)+ + log_k 3.3 #03GUI/FAN + delta_h 15.493 kJ/mol # + # Enthalpy of formation: -1510.547 kJ/mol + + ++1.000Am+3 +2.000SO4-2 = Am(SO4)2- + log_k 3.7 #03GUI/FAN + delta_h 20.927 kJ/mol # + # Enthalpy of formation: -2414.453 kJ/mol + + ++1.000Am+3 +1.000NO3- = Am(NO3)+2 + log_k 1.33 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000H2(PO4)- = Am(H2PO4)+2 + log_k 3 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 -1.000e- = Am+4 + log_k -44.21 # + delta_h 210.7 kJ/mol # + # Enthalpy of formation: -406 kJ/mol 95SIL/BID + + +-4.000H+ +1.000Am+3 -3.000e- +2.000H2O = AmO2+2 + log_k -85.35 # + delta_h 537.6 kJ/mol #95SIL/BID + # Enthalpy of formation: -650.76 kJ/mol + + +-4.000H+ +1.000Am+3 -2.000e- +2.000H2O = AmO2+ + log_k -58.37 # + delta_h 384.1 kJ/mol #95SIL/BID + # Enthalpy of formation: -804.26 kJ/mol + + +-1.000H+ +1.000Ra+2 +1.000H2O = Ra(OH)+ + log_k -13.49 # + delta_h 60.417 kJ/mol #85LAN/RIE + # Enthalpy of formation: -753.438 kJ/mol + + +-2.000H+ +1.000Ra+2 +2.000H2O = Ra(OH)2 + log_k -28.07 # + delta_h 112.197 kJ/mol # + # Enthalpy of formation: -987.488 kJ/mol + + ++1.000Ra+2 +1.000CO3-2 = Ra(CO3) + log_k 2.5 #99SCH + delta_h 4.496 kJ/mol # + # Enthalpy of formation: -1198.76 kJ/mol + + ++1.000Ra+2 +1.000SO4-2 = Ra(SO4) + log_k 2.76 # + delta_h 5.481 kJ/mol # + # Enthalpy of formation: -1431.884 kJ/mol + + ++1.000Ra+2 +1.000Cl- = RaCl+ + log_k -0.1 #85LAN/RIE + delta_h 2.479 kJ/mol # + # Enthalpy of formation: -692.626 kJ/mol + + ++1.000Ra+2 +1.000F- = RaF+ + log_k 0.48 #87BRO/WAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +2.000e- +1.000SeO4-2 -1.000H2O = SeO3-2 + log_k 28.04 #05OLI/NOL + delta_h -189.49 kJ/mol # + # Enthalpy of formation: -507.16 kJ/mol 05OLI/NOL + + ++1.000Ho+3 +1.000Cl- = HoCl+2 + log_k 0.74 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h 22.013 kJ/mol # + # Enthalpy of formation: -852.109 kJ/mol + + ++1.000Ho+3 +1.000F- = HoF+2 + log_k 4.33 #07LUO/BYR + delta_h 25.761 kJ/mol # + # Enthalpy of formation: -1016.631 kJ/mol + + ++1.000Ho+3 +1.000CO3-2 = Ho(CO3)+ + log_k 8 #95SPA/BRU + delta_h 168.562 kJ/mol # + # Enthalpy of formation: -1213.71 kJ/mol + + ++1.000Ho+3 +2.000CO3-2 = Ho(CO3)2- + log_k 13.3 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Ho+3 +1.000CO3-2 = Ho(HCO3)+2 + log_k 12.5 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ho+3 +1.000SO4-2 = Ho(SO4)+ + log_k 3.4 #95SPA/BRU + delta_h 15.387 kJ/mol # + # Enthalpy of formation: -1600.995 kJ/mol + + ++1.000Ho+3 +2.000SO4-2 = Ho(SO4)2- + log_k 4.9 #95SPA/BRU + delta_h 23.67 kJ/mol # + # Enthalpy of formation: -2502.052 kJ/mol + + ++1.000Ho+3 +1.000NO3- = Ho(NO3)+2 + log_k 0.5 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Ho+3 +1.000H2(PO4)- = Ho(PO4) + log_k -6.96 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Ho+3 +2.000H2(PO4)- = Ho(PO4)2-3 + log_k -17.82 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Ho+3 +1.000H2(PO4)- = Ho(HPO4)+ + log_k -1.41 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Ho+3 +2.000H2(PO4)- = Ho(HPO4)2- + log_k -4.52 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ho+3 +1.000H2(PO4)- = Ho(H2PO4)+2 + log_k 2.3 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-6.000H+ -6.000e- +1.000I- +3.000H2O = IO3- + log_k -111.56 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -219.7 kJ/mol 92GRE/FUG + + ++2.000H+ +1.000Nb(OH)6- -2.000H2O = Nb(OH)4+ + log_k 6.64 #97PEI/NGU + delta_h -35.35 kJ/mol #97PEI/NGU + # Enthalpy of formation: -1389.355 kJ/mol + + ++1.000H+ +1.000Nb(OH)6- -1.000H2O = Nb(OH)5 + log_k 5.08 #97PEI/NGU + delta_h -13.39 kJ/mol #97PEI/NGU + # Enthalpy of formation: -1653.225 kJ/mol + + +-1.000H+ +1.000Nb(OH)6- +1.000H2O = Nb(OH)7-2 + log_k -8.88 #97PEI/NGU + delta_h 10.17 kJ/mol #97PEI/NGU + # Enthalpy of formation: -2201.325 kJ/mol + + ++2.000H+ +2.000e- +1.000SO4-2 -1.000H2O = SO3-2 + log_k -3.62 # + delta_h -7.55 kJ/mol # + # Enthalpy of formation: -631.06 kJ/mol 85GOL/PAR + + +-2.000H+ +1.000H2(PO4)- = PO4-3 + log_k -19.56 #89COX/WAG + #delta_h kJ/mol # + # Enthalpy of formation: -1284.4 kJ/mol 89COX/WAG + + + + +PHASES + +Ca(HPO4)(s) +Ca(HPO4) = +1.000Ca+2 -1.000H+ +1.000H2(PO4)- + log_k 0.3 #84NAN + delta_h -24.098 kJ/mol # + # Enthalpy of formation: -1821.502 kJ/mol + + +Ca(NO3)2(s) +Ca(NO3)2 = +1.000Ca+2 +2.000NO3- + log_k 5.89 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca2Fe2O5(s) +Ca2Fe2O5 = +2.000Ca+2 +2.000Fe+3 -10.000H+ +5.000H2O + log_k 56.76 # + delta_h -473.87 kJ/mol # + # Enthalpy of formation: -2138.3 kJ/mol + + +CaF2:6H2O(s) +CaF2:6H2O = +1.000Ca+2 +2.000F- +6.000H2O + log_k -5.48 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CaFe2O4(s) +CaFe2O4 = +1.000Ca+2 +2.000Fe+3 -8.000H+ +4.000H2O + log_k 21.24 #79ROB + delta_h -263.98 kJ/mol # + # Enthalpy of formation: -1520.34 kJ/mol + + +CaI2(s) +CaI2 = +1.000Ca+2 +2.000I- + log_k 22.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cd3(PO4)2(s) +Cd3(PO4)2 = +3.000Cd+2 -4.000H+ +2.000H2(PO4)- + log_k 8.97 # + delta_h -206.96 kJ/mol # + # Enthalpy of formation: -2626 kJ/mol 01BEN/JEM + + +CdO(s) +CdO = +1.000Cd+2 -2.000H+ +1.000H2O + log_k 15.1 # + delta_h -103.4 kJ/mol # + # Enthalpy of formation: -258.35 kJ/mol 89COX/WAG + + +Gypsum +CaSO4:2H2O = +1.000Ca+2 +1.000SO4-2 +2.000H2O + log_k -4.61 # + delta_h -1.05 kJ/mol # + # Enthalpy of formation: -2022.95 kJ/mol 87GAR/PAR + + +Cd(SO4)(cr) +Cd(SO4) = +1.000Cd+2 +1.000SO4-2 + log_k -0.16 # + delta_h -51.98 kJ/mol # + # Enthalpy of formation: -933.28 kJ/mol 82WAG/EVA + + +Fluorite +CaF2 = +1.000Ca+2 +2.000F- + log_k -10.6 # + delta_h 19.623 kJ/mol # + # Enthalpy of formation: -1233.323 kJ/mol + + +Chloroapatite +Ca5Cl(PO4)3 = +5.000Ca+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- + log_k 5.21 #68VAL/KOG + delta_h -132.541 kJ/mol # + # Enthalpy of formation: -6657.339 kJ/mol + + +Hydrophilite +CaCl2 = +1.000Ca+2 +2.000Cl- + log_k 11.77 # + delta_h -81.36 kJ/mol # + # Enthalpy of formation: -795.8 kJ/mol 98CHA + + +CaMg3(CO3)4(s) +CaMg3(CO3)4 = +1.000Ca+2 +3.000Mg+2 +4.000CO3-2 + log_k -30.81 # + delta_h -112.34 kJ/mol # + # Enthalpy of formation: -4532.58 kJ/mol 73HEM/ROB + + +Anapaite +Ca2Fe(PO4)2:4H2O = +2.000Ca+2 +1.000Fe+2 -4.000H+ +2.000H2(PO4)- +4.000H2O + log_k 5.02 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O = +6.000Ca+2 +2.000Al+3 -12.000H+ +3.000SO4-2 +38.000H2O + log_k 56.97 #07BLA/BOU + delta_h -379.83 kJ/mol # + # Enthalpy of formation: -17544.53 kJ/mol 07BLA/BOU + + +Hemicarboaluminate +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = +8.000Ca+2 +4.000Al+3 -26.000H+ +1.000CO3-2 +35.000H2O + log_k 173.2 #07MAT/LOT + delta_h -1189.08 kJ/mol # + # Enthalpy of formation: -15987.8 kJ/mol + + +Jennite +Ca9Si6O16(OH)10:6(H2O) = +9.000Ca+2 -18.000H+ +6.000H4(SiO4) +8.000H2O + log_k 147.33 #07BLA/BOU + delta_h -751.765 kJ/mol # + # Enthalpy of formation: -15189.04 kJ/mol 07BLA/BOU + + +Afwillite +Ca3Si2O4(OH)6 = +3.000Ca+2 -6.000H+ +2.000H4(SiO4) +2.000H2O + log_k 49.42 #07BLA/BOU + delta_h -269.228 kJ/mol # + # Enthalpy of formation: -4853.82 kJ/mol 07BLA/BOU + + +C4AH13 +Ca4Al2(OH)14:6H2O = +4.000Ca+2 +2.000Al+3 -14.000H+ +20.000H2O + log_k 103.65 #07BLA/BOU + delta_h -647.4 kJ/mol # + # Enthalpy of formation: -8318 kJ/mol 76HOU/STE + + +C3ASH4 +Ca3Al2(SiO4)(OH)8 = +3.000Ca+2 +2.000Al+3 -12.000H+ +1.000H4(SiO4) +8.000H2O + log_k 71.16 #07BLA/BOU + delta_h -545.767 kJ/mol # + # Enthalpy of formation: -5907.867 kJ/mol + + +Stratlingite +Ca2Al2SiO3(OH)8:4H2O = +2.000Ca+2 +2.000Al+3 -10.000H+ +1.000H4(SiO4) +11.000H2O + log_k 49.66 #07BLA/BOU + delta_h -397.95 kJ/mol # + # Enthalpy of formation: -6370.175 kJ/mol + + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O = +2.000Ca+2 -4.000H+ +1.000H4(SiO4) +1.170H2O + log_k 36.85 #07BLA/BOU + delta_h -219.135 kJ/mol # + # Enthalpy of formation: -2662.48 kJ/mol 56NEW + + +Foshagite +Ca4Si3O9(OH)2:0.5H2O = +4.000Ca+2 -8.000H+ +3.000H4(SiO4) -0.500H2O + log_k 65.96 #07BLA/BOU + delta_h -380.238 kJ/mol # + # Enthalpy of formation: -6032.43 kJ/mol 56NEW + + +Xonotlite +Ca6Si6O17(OH)2 = +6.000Ca+2 -12.000H+ +6.000H4(SiO4) -5.000H2O + log_k 91.34 #07BLA/BOU + delta_h -573.865 kJ/mol # + # Enthalpy of formation: -10022.15 kJ/mol 56NEW + + +Gyrolite +Ca2Si3O7.5(OH):2H2O = +2.000Ca+2 -4.000H+ +3.000H4(SiO4) -1.500H2O + log_k 22.34 #07BLA/BOU + delta_h -122.848 kJ/mol # + # Enthalpy of formation: -4917.99 kJ/mol 07BLA/BOU + + +Okenite +CaSi2O5:2H2O = +1.000Ca+2 -2.000H+ +2.000H4(SiO4) -1.000H2O + log_k 9.18 # + delta_h -44.388 kJ/mol # + # Enthalpy of formation: -3135.17 kJ/mol 07BLA/BOU + + +Ca(Ox):H2O(s) +Ca(Ox):H2O = +1.000Ca+2 +1.000Ox-2 +1.000H2O + log_k -8.73 #05HUM/AND + delta_h 21.5 kJ/mol # + # Enthalpy of formation: -1680.99 kJ/mol + + +Ca(Ox):2H2O(s) +Ca(Ox):2H2O = +1.000Ca+2 +1.000Ox-2 +2.000H2O + log_k -8.3 #05HUM/AND + delta_h 25.2 kJ/mol # + # Enthalpy of formation: -1970.52 kJ/mol + + +Ca(Ox):3H2O(s) +Ca(Ox):3H2O = +1.000Ca+2 +1.000Ox-2 +3.000H2O + log_k -8.19 #05HUM/AND + delta_h 29.7 kJ/mol # + # Enthalpy of formation: -2260.85 kJ/mol + + +Ca3(Cit)2:4H2O(s) +Ca3(Cit)2:4H2O = +3.000Ca+2 +2.000Cit-3 +4.000H2O + log_k -17.9 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca(HIsa)2(cr) +Ca(HIsa)2 = +1.000Ca+2 +2.000HIsa- + log_k -6.4 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca(HGlu)2(s) +Ca(HGlu)2 = +1.000Ca+2 +2.000HGlu- + log_k -4.19 #99VAN/GLA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Bassanite +CaSO4:0.5H2O = +1.000Ca+2 +1.000SO4-2 +0.500H2O + log_k -3.92 #06BLA/PIA + delta_h -17.358 kJ/mol # + # Enthalpy of formation: -1577.897 kJ/mol + + +Ca(s) +Ca = +1.000Ca+2 +2.000e- + log_k 96.85 # + delta_h -543 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +CaCO3:H2O(s) +CaCO3:H2O = +1.000Ca+2 +1.000CO3-2 +1.000H2O + log_k -7.6 #73HUL/TUR + delta_h -5.77 kJ/mol # + # Enthalpy of formation: -1498.29 kJ/mol 73HUL/TUR + + +Anorthite +CaAl2Si2O8 = +1.000Ca+2 +2.000Al+3 -8.000H+ +2.000H4(SiO4) + log_k 25.31 # + delta_h -314.358 kJ/mol # + # Enthalpy of formation: -4227.83 kJ/mol 00ARN/STE + + +Antarcticite +CaCl2:6H2O = +1.000Ca+2 +2.000Cl- +6.000H2O + log_k 3.94 # + delta_h 13.99 kJ/mol # + # Enthalpy of formation: -2606.13 kJ/mol 87GAR/PAR + + +CaCl2:4H2O(cr) +CaCl2:4H2O = +1.000Ca+2 +2.000Cl- +4.000H2O + log_k 5.35 # + delta_h -11.31 kJ/mol # + # Enthalpy of formation: -2009.17 kJ/mol 87GAR/PAR + + +Ca4Cl2(OH)6:13H2O(s) +Ca4Cl2(OH)6:13H2O = +4.000Ca+2 -6.000H+ +2.000Cl- +19.000H2O + log_k 68.73 #84HAR/MOL + delta_h -271.93 kJ/mol # + # Enthalpy of formation: -7665 kJ/mol 82WAG/EVA + + +Ca2Cl2(OH)2:H2O(s) +Ca2Cl2(OH)2:H2O = +2.000Ca+2 -2.000H+ +2.000Cl- +3.000H2O + log_k 26.53 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CaCl2:2H2O(cr) +CaCl2:2H2O = +1.000Ca+2 +2.000Cl- +2.000H2O + log_k 7.95 # + delta_h -44.79 kJ/mol # + # Enthalpy of formation: -1404.03 kJ/mol 87GAR/PAR + + +CaCl2:H2O(s) +CaCl2:H2O = +1.000Ca+2 +2.000Cl- +1.000H2O + log_k 7.85 # + delta_h -52.16 kJ/mol # + # Enthalpy of formation: -1110.83 kJ/mol 87GAR/PAR + + +Gaylussite +CaNa2(CO3)2:5H2O = +1.000Ca+2 +2.000Na+ +2.000CO3-2 +5.000H2O + log_k -9.43 #99KON/KON + delta_h 31.099 kJ/mol # + # Enthalpy of formation: -3834.389 kJ/mol + + +Ca4H(PO4)3:2.5H2O(s) +Ca4H(PO4)3:2.5H2O = +4.000Ca+2 -5.000H+ +3.000H2(PO4)- +2.500H2O + log_k 11.81 #84NAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CaCrO4(s) +CaCrO4 = +1.000Ca+2 +1.000CrO4-2 + log_k -3.15 #03DEA + delta_h -22.814 kJ/mol # + # Enthalpy of formation: -1399.186 kJ/mol + + +Ca6(Al(OH)6)2(CrO4)3:26H2O(s) +Ca6(Al(OH)6)2(CrO4)3:26H2O = +6.000Ca+2 +2.000Al+3 -12.000H+ +3.000CrO4-2 +38.000H2O + log_k 60.28 #00PER/PAL + delta_h -509.59 kJ/mol #00PER/PAL + # Enthalpy of formation: -17323.75 kJ/mol + + +Ca4Al2O6(CrO4):15H2O(s) +Ca4Al2O6(CrO4):15H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000CrO4-2 +21.000H2O + log_k 71.36 #01PER/PAL + delta_h -545.98 kJ/mol #01PER/PAL + # Enthalpy of formation: -9584.25 kJ/mol + + +Monosulfoaluminate +Ca4Al2(SO4)(OH)12:6H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000SO4-2 +18.000H2O + log_k 72.73 #07BLA/BOU + delta_h -522.63 kJ/mol # + # Enthalpy of formation: -8780.45 kJ/mol 82WAG/EVA + + +Monocarboaluminate +(CaO)3Al2O3:CaCO3:10.68H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000CO3-2 +16.680H2O + log_k 70.3 #94DAM/GLA + delta_h -515.924 kJ/mol # + # Enthalpy of formation: -8175.75 kJ/mol 07BLA/BOU + + +Friedel-salt +Ca4Al2(OH)12Cl2:4H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +2.000Cl- +16.000H2O + log_k 74.93 #07BLA/BOU + delta_h -486.2 kJ/mol # + # Enthalpy of formation: -7670.04 kJ/mol 76HOU/STE + + +Hydrogarnet +Ca3Al2(OH)12 = +3.000Ca+2 +2.000Al+3 -12.000H+ +12.000H2O + log_k 80.32 #07BLA/BOU + delta_h -584.26 kJ/mol # + # Enthalpy of formation: -5551.5 kJ/mol 99SCH/NAV + + +Chabazite +CaAl2Si4O12:6H2O = +1.000Ca+2 +2.000Al+3 -8.000H+ +4.000H4(SiO4) +2.000H2O + log_k 13.67 # + delta_h -214.638 kJ/mol # + # Enthalpy of formation: -7821.599 kJ/mol 07VIE + + +Gismondine +Ca2Al4Si4O16:9H2O = +2.000Ca+2 +4.000Al+3 -16.000H+ +4.000H4(SiO4) +9.000H2O + log_k 37.44 # + delta_h -477.477 kJ/mol # + # Enthalpy of formation: -11179.37 kJ/mol 07VIE + + +C4FH13 +Ca4Fe2(OH)14:6H2O = +4.000Ca+2 +2.000Fe+3 -14.000H+ +20.000H2O + log_k 93.71 # + delta_h -568.99 kJ/mol # + # Enthalpy of formation: -7417.61 kJ/mol 07BLA/BOU + + +C3FH6 +Ca3Fe2(OH)12 = +3.000Ca+2 +2.000Fe+3 -12.000H+ +12.000H2O + log_k 70.38 # + delta_h -505.85 kJ/mol # + # Enthalpy of formation: -4651.11 kJ/mol 07BLA/BOU + + +Ettringite-Fe +Ca6Fe2(SO4)3(OH)12:26H2O = +6.000Ca+2 +2.000Fe+3 -12.000H+ +3.000SO4-2 +38.000H2O + log_k 54.53 #07BLA/BOU + delta_h -344.219 kJ/mol # + # Enthalpy of formation: -16601.341 kJ/mol + + +Monosulfate-Fe +Ca4Fe2(SO4)(OH)12:6H2O = +4.000Ca+2 +2.000Fe+3 -12.000H+ +1.000SO4-2 +18.000H2O + log_k 65.6 #07BLA/BOU + delta_h -460.253 kJ/mol # + # Enthalpy of formation: -7864.027 kJ/mol + + +Tobermorite-14A +Ca5Si6O16.5(OH):10H2O = +5.000Ca+2 -10.000H+ +6.000H4(SiO4) +3.500H2O + log_k 62.94 #07BLA/BOU + delta_h -307.42 kJ/mol # + # Enthalpy of formation: -12175.15 kJ/mol 07BLA/BOU + + +Tobermorite-11A +Ca5Si6O16.5(OH):5H2O = +5.000Ca+2 -10.000H+ +6.000H4(SiO4) -1.500H2O + log_k 65.58 #07BLA/BOU + delta_h -372.5 kJ/mol # + # Enthalpy of formation: -10680.92 kJ/mol 00ZUE/FEH + + +Epsonite +Mg(SO4):7H2O = +1.000Mg+2 +1.000SO4-2 +7.000H2O + log_k -1.88 #84HAR/MOL + delta_h 10.99 kJ/mol # + # Enthalpy of formation: -3388.14 kJ/mol + + +Mg(NO3)2(s) +Mg(NO3)2 = +1.000Mg+2 +2.000NO3- + log_k 15.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mg(NO3)2:6H2O(s) +Mg(NO3)2:6H2O = +1.000Mg+2 +2.000NO3- +6.000H2O + log_k 2.58 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgBr2(s) +MgBr2 = +1.000Mg+2 +2.000Br- + log_k 27.8 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgBr2:6H2O(s) +MgBr2:6H2O = +1.000Mg+2 +2.000Br- +6.000H2O + log_k 5.22 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgCl2(s) +MgCl2 = +1.000Mg+2 +2.000Cl- + log_k 22.03 # + delta_h -159.54 kJ/mol # + # Enthalpy of formation: -641.62 kJ/mol 98CHA + + +MgCl2:2H2O(s) +MgCl2:2H2O = +1.000Mg+2 +2.000Cl- +2.000H2O + log_k 12.9 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgCl2:4H2O(s) +MgCl2:4H2O = +1.000Mg+2 +2.000Cl- +4.000H2O + log_k 7.44 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Bischofite +MgCl2:6H2O = +1.000Mg+2 +2.000Cl- +6.000H2O + log_k 4.46 #84HAR/MOL + delta_h -8.71 kJ/mol # + # Enthalpy of formation: -2507.43 kJ/mol + + +MgCl2:H2O(s) +MgCl2:H2O = +1.000Mg+2 +2.000Cl- +1.000H2O + log_k 16.22 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgI2(s) +MgI2 = +1.000Mg+2 +2.000I- + log_k 35 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mg(SO4)(s) +Mg(SO4) = +1.000Mg+2 +1.000SO4-2 + log_k 9.1 # + delta_h -114.55 kJ/mol # + # Enthalpy of formation: -1261.79 kJ/mol 98CHA + + +Hexahydrite +Mg(SO4):6H2O = +1.000Mg+2 +1.000SO4-2 +6.000H2O + log_k -1.64 #84HAR/MOL + delta_h -4.625 kJ/mol # + # Enthalpy of formation: -3086.695 kJ/mol + + +Mg(SO4):H2O(s) +Mg(SO4):H2O = +1.000Mg+2 +1.000SO4-2 +1.000H2O + log_k -0.12 #84HAR/MOL + delta_h -51.464 kJ/mol # + # Enthalpy of formation: -1610.706 kJ/mol + + +Hydrotalcite +Mg4Al2(OH)14:3H2O = +4.000Mg+2 +2.000Al+3 -14.000H+ +17.000H2O + log_k 73.74 #91ATK/GLA + delta_h -536.41 kJ/mol # + # Enthalpy of formation: -7267.5 kJ/mol 06ALL/NAV + + +Magnesite(nat) +MgCO3 = +1.000Mg+2 +1.000CO3-2 + log_k -8.91 # + delta_h -24.29 kJ/mol # + # Enthalpy of formation: -1117.94 kJ/mol 99KON/KON + + +Mg(cr) +Mg = +1.000Mg+2 +2.000e- + log_k 79.78 # + delta_h -467 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Leonhardtite +MgSO4:4H2O = +1.000Mg+2 +1.000SO4-2 +4.000H2O + log_k -0.89 #80HAR/WEA + delta_h -24.03 kJ/mol # + # Enthalpy of formation: -2495.63 kJ/mol 74NAU/RYZ + + +Mg-oxychlorur +Mg2Cl(OH)3:4H2O = +2.000Mg+2 -3.000H+ +1.000Cl- +7.000H2O + log_k 26.03 #84HAR/MOL + delta_h -154.69 kJ/mol # + # Enthalpy of formation: -2947.2 kJ/mol 82WAG/EVA + + +Pentahydrite +MgSO4:5H2O = +1.000Mg+2 +1.000SO4-2 +5.000H2O + log_k -1.28 #80HAR/WEA + delta_h -14.187 kJ/mol # + # Enthalpy of formation: -2791.303 kJ/mol + + +Tachyhydrite +Mg2CaCl6:12H2O = +1.000Ca+2 +2.000Mg+2 +6.000Cl- +12.000H2O + log_k 17.38 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgCrO4(s) +MgCrO4 = +1.000Mg+2 +1.000CrO4-2 + log_k -86.99 # + delta_h 437.6 kJ/mol # + # Enthalpy of formation: -1783.6 kJ/mol 95ROB/HEM + + +Chrysotile +Mg3Si2O5(OH)4 = +3.000Mg+2 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k 33.17 # + delta_h -249.218 kJ/mol # + # Enthalpy of formation: -4360 kJ/mol 95ROB/HEM + + +Hydrotalcite-CO3 +Mg4Al2(OH)12CO3:2H2O = +4.000Mg+2 +2.000Al+3 -12.000H+ +1.000CO3-2 +14.000H2O + log_k 50.86 #03JOH/GLA + delta_h -498.47 kJ/mol # + # Enthalpy of formation: -7123.18 kJ/mol 06ALL/NAV + + +Clinochlore +Mg5Al2Si3O10(OH)8 = +5.000Mg+2 +2.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O + log_k 60.7 # + delta_h -593.918 kJ/mol # + # Enthalpy of formation: -8916.445 kJ/mol 07VIE + + +Amesite +Mg4Al4Si2O10(OH)8 = +4.000Mg+2 +4.000Al+3 -20.000H+ +2.000H4(SiO4) +10.000H2O + log_k 63.59 # + delta_h -738.751 kJ/mol # + # Enthalpy of formation: -9063.537 kJ/mol 07VIE + + +Sudoite +Mg2Al4Si3O10(OH)8 = +2.000Mg+2 +4.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O + log_k 37.24 # + delta_h -530.404 kJ/mol # + # Enthalpy of formation: -8655.759 kJ/mol 07VIE + + +Truscottite +Ca7Si12O29(OH)4:H2O = +7.000Ca+2 -14.000H+ +12.000H4(SiO4) -14.000H2O + log_k 77.08 # + delta_h -479.091 kJ/mol # + # Enthalpy of formation: -16854.62 kJ/mol 07BLA/BOU + + +C2SH(alfa) +Ca2(HSiO4)(OH) = +2.000Ca+2 -4.000H+ +1.000H4(SiO4) +1.000H2O + log_k 35.54 # + delta_h -198.104 kJ/mol # + # Enthalpy of formation: -2634.92 kJ/mol 07BLA/BOU + + +Jaffeite +Ca6(Si2O7)(OH)6 = +6.000Ca+2 -12.000H+ +2.000H4(SiO4) +5.000H2O + log_k 114.06 # + delta_h -636.768 kJ/mol # + # Enthalpy of formation: -6972.77 kJ/mol 07BLA/BOU + + +Mg-Montmorillonite-Ca +Ca0.17Mg0.33Al1.68Si3.99O10(OH)2 = +0.170Ca+2 +0.330Mg+2 +1.680Al+3 -6.040H+ +3.990H4(SiO4) -3.960H2O + log_k 5.07 # + delta_h -160.38 kJ/mol # + # Enthalpy of formation: -5688.83 kJ/mol 07VIE + + +Mg-Montmorillonite-Mg +Mg0.17Mg0.33Al1.68Si3.99O10(OH)2 = +0.500Mg+2 +1.680Al+3 -6.040H+ +3.990H4(SiO4) -3.960H2O + log_k 4.48 # + delta_h -160.97 kJ/mol # + # Enthalpy of formation: -5675.32 kJ/mol 07VIE + + +Beidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2 = +0.170Ca+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 4.42 # + delta_h -200.226 kJ/mol # + # Enthalpy of formation: -5745.32 kJ/mol 07VIE + + +Beidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2 = +0.170Mg+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k -0.17 # + delta_h -200.166 kJ/mol # + # Enthalpy of formation: -5732.46 kJ/mol 07VIE + + +Fe-Montmorillonite-Ca +Ca0.17Mg0.33Fe0.67Al1.01Si3.99O10(OH)2 = +0.170Ca+2 +0.330Mg+2 +0.670Fe+3 +1.010Al+3 -6.040H+ +3.990H4(SiO4) -3.960H2O + log_k 3.69 # + delta_h -149.802 kJ/mol # + # Enthalpy of formation: -5371.51 kJ/mol 07VIE + + +Fe-Montmorillonite-Mg +Mg0.17Mg0.33Fe0.67Al1.01Si3.99O10(OH)2 = +0.500Mg+2 +0.670Fe+3 +1.010Al+3 -6.040H+ +3.990H4(SiO4) -3.960H2O + log_k 3.01 # + delta_h -149.892 kJ/mol # + # Enthalpy of formation: -5358.5 kJ/mol 07VIE + + +Beidellite-FeCa +Ca0.17Fe0.66Al1.68Si3.66O10(OH)2 = +0.170Ca+2 +0.660Fe+3 +1.680Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 3.09 # + delta_h -190.202 kJ/mol # + # Enthalpy of formation: -5432.34 kJ/mol 07VIE + + +Beidellite-FeMg +Mg0.17Fe0.66Al1.68Si3.66O10(OH)2 = +0.170Mg+2 +0.660Fe+3 +1.680Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 2.39 # + delta_h -190.142 kJ/mol # + # Enthalpy of formation: -5419.48 kJ/mol 07VIE + + +Fe-Saponite-Ca +Ca0.17Fe3Al0.34Si3.66O10(OH)2 = +0.170Ca+2 +3.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 22.43 # + delta_h -222.166 kJ/mol # + # Enthalpy of formation: -4916.58 kJ/mol 07VIE + + +Fe-Saponite-Mg +Mg0.17Fe3Al0.34Si3.66O10(OH)2 = +0.170Mg+2 +3.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 21.73 # + delta_h -222.096 kJ/mol # + # Enthalpy of formation: -4903.73 kJ/mol 07VIE + + +Saponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = +0.170Ca+2 +3.000Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 30.23 # + delta_h -273.696 kJ/mol # + # Enthalpy of formation: -5996.05 kJ/mol 07VIE + + +Saponite-Mg +Mg3.17Al0.34Si3.66O10(OH)2 = +3.170Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 29.53 # + delta_h -273.636 kJ/mol # + # Enthalpy of formation: -5983.19 kJ/mol 07VIE + + +Vermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = +0.430Ca+2 +3.000Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O + log_k 40.68 # + delta_h -378.219 kJ/mol # + # Enthalpy of formation: -6147.38 kJ/mol 07VIE + + +Vermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = +3.430Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O + log_k 38.8 # + delta_h -377.469 kJ/mol # + # Enthalpy of formation: -6115.45 kJ/mol 07VIE + + +Beidellite-Ca(hydrated) +Ca0.17Al2.34Si3.66O10(OH)2:5H2O = +0.170Ca+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 6.95 # + delta_h -198.947 kJ/mol # + # Enthalpy of formation: -7175.749 kJ/mol + + +Beidellite-Mg(hydrated) +Mg0.17Al2.34Si3.66O10(OH)2:5H2O = +0.170Mg+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 6.38 # + delta_h -199.611 kJ/mol # + # Enthalpy of formation: -7162.165 kJ/mol + + +Mg-Montmorillonite-Ca(hydrated) +Ca0.17Mg0.33Al1.68Si3.99O10(OH)2:5H2O = +0.170Ca+2 +0.330Mg+2 +1.680Al+3 -6.040H+ +3.990H4(SiO4) +1.040H2O + log_k 6.59 # + delta_h -153.339 kJ/mol # + # Enthalpy of formation: -7125.022 kJ/mol + + +Mg-Montmorillonite-Mg(hydrated) +Mg0.17Mg0.33Al1.68Si3.99O10(OH)2:5H2O = +0.500Mg+2 +1.680Al+3 -6.040H+ +3.990H4(SiO4) +1.040H2O + log_k 6.04 # + delta_h -154.162 kJ/mol # + # Enthalpy of formation: -7111.278 kJ/mol + + +Fe-Montmorillonite-Ca(hydrated) +Ca0.17Mg0.33Fe0.67Al1.01Si3.99O10(OH)2:5H2O = +0.170Ca+2 +0.330Mg+2 +0.670Fe+3 +1.010Al+3 -6.040H+ +3.990H4(SiO4) +1.040H2O + log_k 0.73 # + delta_h -117.207 kJ/mol # + # Enthalpy of formation: -6833.255 kJ/mol + + +Fe-Montmorillonite-Mg(hydrated) +Mg0.17Mg0.33Fe0.67Al1.01Si3.99O10(OH)2:5H2O = +0.500Mg+2 +0.670Fe+3 +1.010Al+3 -6.040H+ +3.990H4(SiO4) +1.040H2O + log_k 0.18 # + delta_h -118.031 kJ/mol # + # Enthalpy of formation: -6819.512 kJ/mol + + +Beidellite-FeCa(hydrated) +Ca0.17Fe0.66Al1.68Si3.66O10(OH)2:5H2O = +0.170Ca+2 +0.660Fe+3 +1.680Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 1.17 # + delta_h -163.546 kJ/mol # + # Enthalpy of formation: -6888.146 kJ/mol + + +Beidellite-FeMg(hydrated) +Mg0.17Fe0.66Al1.68Si3.66O10(OH)2:5H2O = +0.170Mg+2 +0.660Fe+3 +1.680Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 0.59 # + delta_h -164.2 kJ/mol # + # Enthalpy of formation: -6874.572 kJ/mol + + +Fe-Saponite-Ca(hydrated) +Ca0.17Fe3Al0.34Si3.66O10(OH)2:5H2O = +0.170Ca+2 +3.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 18.4 # + delta_h -183.462 kJ/mol # + # Enthalpy of formation: -6384.434 kJ/mol + + +Fe-Saponite-Mg(hydrated) +Mg0.17Fe3Al0.34Si3.66O10(OH)2:5H2O = +0.170Mg+2 +3.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 17.93 # + delta_h -184.715 kJ/mol # + # Enthalpy of formation: -6370.26 kJ/mol + + +Saponite-Ca(hydrated) +Ca0.17Mg3Al0.34Si3.66O10(OH)2:5H2O = +0.170Ca+2 +3.000Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 34.38 # + delta_h -281.705 kJ/mol # + # Enthalpy of formation: -7417.19 kJ/mol + + +Saponite-Mg(hydrated) +Mg3.17Al0.34Si3.66O10(OH)2:5H2O = +3.170Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +2.360H2O + log_k 33.81 # + delta_h -282.359 kJ/mol # + # Enthalpy of formation: -7403.617 kJ/mol + + +Vermiculite-Ca(hydrated) +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:5H2O = +0.430Ca+2 +3.000Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) +4.440H2O + log_k 43.18 # + delta_h -376.798 kJ/mol # + # Enthalpy of formation: -7577.951 kJ/mol + + +Vermiculite-Mg(hydrated) +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:5H2O = +3.430Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) +4.440H2O + log_k 41.61 # + delta_h -377.827 kJ/mol # + # Enthalpy of formation: -7544.242 kJ/mol + + +CSH1.6 +Ca1.6SiO3.6:2.58H2O = +1.600Ca+2 -3.200H+ +1.000H4(SiO4) +2.180H2O + log_k 28 #07BLA/BOU + delta_h -133.314 kJ/mol # + # Enthalpy of formation: -2819.79 kJ/mol 07BLA/BOU + + +CSH1.2 +Ca1.2SiO3.2:2.06H2O = +1.200Ca+2 -2.400H+ +1.000H4(SiO4) +1.260H2O + log_k 19.3 #07BLA/BOU + delta_h -88.6 kJ/mol # + # Enthalpy of formation: -2384.34 kJ/mol 07BLA/BOU + + +CSH0.8 +Ca0.8SiO2.8:1.54H2O = +0.800Ca+2 -1.600H+ +1.000H4(SiO4) +0.340H2O + log_k 11.05 #07BLA/BOU + delta_h -47.646 kJ/mol # + # Enthalpy of formation: -1945.13 kJ/mol 07BLA/BOU + + +MX80(hyd1) +(Ca0.01Na0.434K0.026)(Si3.612Al0.388)(Al1.608Fe0.184Fe0.038Mg0.228)O10(OH)2:5.441H2O = +0.010Ca+2 +0.228Mg+2 +0.026K+ +0.434Na+ +0.184Fe+3 +0.038Fe+2 +1.996Al+3 -7.552H+ +3.612H4(SiO4) +2.993H2O + log_k 7.09 # + delta_h -194.364 kJ/mol # + # Enthalpy of formation: -7248.81 kJ/mol 07GAI/BLA + + +MX80(hyd2) +(Ca0.01Na0.434K0.026)(Si3.612Al0.388)(Al1.608Fe0.184Fe0.038Mg0.228)O10(OH)2:4.183H2O = +0.010Ca+2 +0.228Mg+2 +0.026K+ +0.434Na+ +0.184Fe+3 +0.038Fe+2 +1.996Al+3 -7.552H+ +3.612H4(SiO4) +1.735H2O + log_k 6.8 # + delta_h -199.17 kJ/mol # + # Enthalpy of formation: -6884.43 kJ/mol 07GAI/BLA + + +Chlorite-Cca-2 +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = +0.011Ca+2 +2.964Mg+2 +0.215Fe+3 +1.712Fe+2 +2.483Al+3 -17.468H+ +2.633H4(SiO4) +7.468H2O + log_k 61.23 # + delta_h -632.836 kJ/mol # + # Enthalpy of formation: -8240.69 kJ/mol 06GAI + + +SrCrO4(s) +SrCrO4 = +1.000Sr+2 +1.000CrO4-2 + log_k -4.65 #97MAR/SMI + delta_h -10.125 kJ/mol #97MAR/SMI + # Enthalpy of formation: -1419.775 kJ/mol + + +Sr(cr) +Sr = +1.000Sr+2 +2.000e- + log_k 98.79 # + delta_h -550.9 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Sr(OH)2:8H2O(s) +Sr(OH)2:8H2O = +1.000Sr+2 -2.000H+ +10.000H2O + log_k 24.32 #98FEL/DIX + delta_h -57 kJ/mol # + # Enthalpy of formation: -3352.2 kJ/mol 82WAG/EVA + + +SrSiO3(s) +SrSiO3 = +1.000Sr+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 13.16 # + delta_h -80.278 kJ/mol # + # Enthalpy of formation: -1645.986 kJ/mol 74NAU/RYZ + + +Sr2SiO4(s) +Sr2SiO4 = +2.000Sr+2 -4.000H+ +1.000H4(SiO4) + log_k 43.25 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sr5(PO4)3(OH)(s) +Sr5(PO4)3(OH) = +5.000Sr+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k 7.17 #05KIM/PAR + delta_h -261.63 kJ/mol # + # Enthalpy of formation: -6686.5 kJ/mol 95JEM/CHE + + +K2O(s) +K2O = +2.000K+ -2.000H+ +1.000H2O + log_k 84.11 # + delta_h -426.94 kJ/mol # + # Enthalpy of formation: -363.17 kJ/mol 98CHA + + +KBr(s) +KBr = +1.000K+ +1.000Br- + log_k 1.13 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +KI(s) +KI = +1.000K+ +1.000I- + log_k 1.74 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +K(NO3)(s) +K(NO3) = +1.000K+ +1.000NO3- + log_k -0.1 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +K(OH)(s) +K(OH) = +1.000K+ -1.000H+ +1.000H2O + log_k 24.6 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sylvite +KCl = +1.000K+ +1.000Cl- + log_k 0.87 # + delta_h 17.46 kJ/mol # + # Enthalpy of formation: -436.68 kJ/mol 98CHA + + +K(cr) +K = +1.000K+ +1.000e- + log_k 49.49 # + delta_h -252.14 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Sanidine +KAlSi3O8 = +1.000K+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k 0.58 # + delta_h -65.073 kJ/mol # + # Enthalpy of formation: -3965.73 kJ/mol 00ARN/STE + + +Muscovite +KAl3Si3O10(OH)2 = +1.000K+ +3.000Al+3 -10.000H+ +3.000H4(SiO4) + log_k 14 # + delta_h -276.123 kJ/mol # + # Enthalpy of formation: -5974.8 kJ/mol 95HAS/CYG + + +Carnallite +KMgCl3:6H2O = +1.000Mg+2 +1.000K+ +3.000Cl- +6.000H2O + log_k 4.33 #84HAR/MOL + delta_h 9.339 kJ/mol # + # Enthalpy of formation: -2944.699 kJ/mol 74NAU/RYZ + + +Kainite +KMgCl(SO4):3H2O = +1.000Mg+2 +1.000K+ +1.000SO4-2 +1.000Cl- +3.000H2O + log_k -0.19 #84HAR/MOL + delta_h -12.95 kJ/mol # + # Enthalpy of formation: -2640.1 kJ/mol 82WAG/EVA + + +Kalicinite +KHCO3 = +1.000K+ +1.000H+ +1.000CO3-2 + log_k -10.06 #84HAR/MOL + delta_h 34.95 kJ/mol # + # Enthalpy of formation: -962.32 kJ/mol 74NAU/RYZ + + +K-carbonate +K2CO3:1.5H2O = +2.000K+ +1.000CO3-2 +1.500H2O + log_k 3.03 #84HAR/MOL + delta_h -1.188 kJ/mol # + # Enthalpy of formation: -1607.067 kJ/mol + + +K-trona +K2NaH(CO3)2:2H2O = +2.000K+ +1.000Na+ +1.000H+ +2.000CO3-2 +2.000H2O + log_k -9.1 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Leonite +K2Mg(SO4)2:4H2O = +1.000Mg+2 +2.000K+ +2.000SO4-2 +4.000H2O + log_k -3.98 #84HAR/MOL + delta_h 15.29 kJ/mol # + # Enthalpy of formation: -3948.57 kJ/mol 74NAU/RYZ + + +Mercallite +KHSO4 = +1.000K+ +1.000H+ +1.000SO4-2 + log_k -1.4 #84HAR/MOL + delta_h -0.59 kJ/mol # + # Enthalpy of formation: -1160.89 kJ/mol 74NAU/RYZ + + +Picromerite +K2Mg(SO4)2:6H2O = +1.000Mg+2 +2.000K+ +2.000SO4-2 +6.000H2O + log_k -4.33 #84HAR/MOL + delta_h 33.487 kJ/mol # + # Enthalpy of formation: -4538.427 kJ/mol 74NAU/RYZ + + +Polyhalite +K2MgCa2(SO4)4:2H2O = +2.000Ca+2 +1.000Mg+2 +2.000K+ +4.000SO4-2 +2.000H2O + log_k -13.74 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Syngenite +K2Ca(SO4)2:6H2O = +1.000Ca+2 +2.000K+ +2.000SO4-2 +6.000H2O + log_k -7.45 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Arcanite +K2SO4 = +2.000K+ +1.000SO4-2 + log_k -1.85 # + delta_h 24.08 kJ/mol # + # Enthalpy of formation: -1437.7 kJ/mol 95ROB/HEM + + +KH2PO4(cr) +KH2PO4 = +1.000K+ +1.000H2(PO4)- + log_k -0.37 # + delta_h 19.686 kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1574.426 kJ/mol + + +K2CO3(cr) +K2CO3 = +2.000K+ +1.000CO3-2 + log_k 5.41 # + delta_h -31.798 kJ/mol # + # Enthalpy of formation: -1147.712 kJ/mol + + +KAl(SO4)2:12H2O(s) +KAl(SO4)2:12H2O = +1.000K+ +1.000Al+3 +2.000SO4-2 +12.000H2O + log_k -6.68 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +KAl(SO4)2(s) +KAl(SO4)2 = +1.000K+ +1.000Al+3 +2.000SO4-2 + log_k 3.74 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +KFe3(CrO4)2(OH)6(cr) +KFe3(CrO4)2(OH)6 = +1.000K+ +3.000Fe+3 -6.000H+ +2.000CrO4-2 +6.000H2O + log_k -18.4 #95BAR/PAL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +KFe(CrO4)2:2H2O(s) +KFe(CrO4)2:2H2O = +1.000K+ +1.000Fe+3 +2.000CrO4-2 +2.000H2O + log_k -19.39 #98BAR/PAL + delta_h 27.54 kJ/mol #85BAR/PAL + # Enthalpy of formation: -2658.34 kJ/mol + + +Beidellite-K +K0.33Al2.33Si3.67O10(OH)2 = +0.330K+ +2.330Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 2.31 # + delta_h -179.107 kJ/mol # + # Enthalpy of formation: -5755.13 kJ/mol 07VIE + + +Celadonite +KMgAlSi4O10(OH)2 = +1.000Mg+2 +1.000K+ +1.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 9.3 # + delta_h -123.57 kJ/mol # + # Enthalpy of formation: -5835.427 kJ/mol 07VIE + + +Fe-celadonite +KFeAlSi4O10(OH)2 = +1.000K+ +1.000Fe+2 +1.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 2.73 # + delta_h -83.838 kJ/mol # + # Enthalpy of formation: -5498.159 kJ/mol 07VIE + + +Mg-Montmorillonite-K +K0.33Mg0.33Al1.67Si4O10(OH)2 = +0.330Mg+2 +0.330K+ +1.670Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 2.83 # + delta_h -138.561 kJ/mol # + # Enthalpy of formation: -5699.34 kJ/mol 07VIE + + +Fe-Montmorillonite-K +K0.33Mg0.33Fe0.67Al1.0Si4O10(OH)2 = +0.330Mg+2 +0.330K+ +0.670Fe+3 +1.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 1.39 # + delta_h -127.503 kJ/mol # + # Enthalpy of formation: -5382.5 kJ/mol 07VIE + + +Beidellite-FeK +K0.33Fe0.66Al1.67Si3.67O10(OH)2 = +0.330K+ +0.660Fe+3 +1.670Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 0.98 # + delta_h -169.093 kJ/mol # + # Enthalpy of formation: -5442.14 kJ/mol 07VIE + + +Fe-Saponite-K +K0.33Fe3Al0.33Si3.67O10(OH)2 = +0.330K+ +3.000Fe+2 +0.330Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 20.31 # + delta_h -201.017 kJ/mol # + # Enthalpy of formation: -4926.42 kJ/mol 07VIE + + +Saponite-K +K0.33Mg3Al0.33Si3.67O10(OH)2 = +3.000Mg+2 +0.330K+ +0.330Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 28.1 # + delta_h -252.497 kJ/mol # + # Enthalpy of formation: -6005.94 kJ/mol 07VIE + + +Illite-Mg +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = +0.250Mg+2 +0.850K+ +2.350Al+3 -8.400H+ +3.400H4(SiO4) -1.600H2O + log_k 10.25 # + delta_h -222.133 kJ/mol # + # Enthalpy of formation: -5884.908 kJ/mol 07VIE + + +Illite-FeII +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = +0.850K+ +0.250Fe+2 +2.350Al+3 -8.400H+ +3.400H4(SiO4) -1.600H2O + log_k 7.86 # + delta_h -207.942 kJ/mol # + # Enthalpy of formation: -5804.849 kJ/mol 07VIE + + +illite-FeIII +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = +0.850K+ +0.250Fe+3 +2.600Al+3 -9.400H+ +3.150H4(SiO4) -0.600H2O + log_k 10.07 # + delta_h -252.345 kJ/mol # + # Enthalpy of formation: -5805.328 kJ/mol 07VIE + + +Illite-Al +K0.85Al2.85Si3.15O10(OH)2 = +0.850K+ +2.850Al+3 -9.400H+ +3.150H4(SiO4) -0.600H2O + log_k 10.44 # + delta_h -254.658 kJ/mol # + # Enthalpy of formation: -5925.364 kJ/mol 07VIE + + +Vermiculite-K +K0.85Mg3Si3.15Al0.85O10(OH)2 = +3.000Mg+2 +0.850K+ +0.850Al+3 -9.400H+ +3.150H4(SiO4) -0.600H2O + log_k 36.86 # + delta_h -331.639 kJ/mol # + # Enthalpy of formation: -6172.584 kJ/mol 07VIE + + +Beidellite-K(hydrated) +K0.33Al2.33Si3.67O10(OH)2:5H2O = +0.330K+ +2.330Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 6.74 # + delta_h -188.653 kJ/mol # + # Enthalpy of formation: -7174.733 kJ/mol + + +Mg-Montmorillonite-K(hydrated) +K0.33Mg0.33Al1.67Si4O10(OH)2:5H2O = +0.330Mg+2 +0.330K+ +1.670Al+3 -6.000H+ +4.000H4(SiO4) +1.000H2O + log_k 6.09 # + delta_h -141.445 kJ/mol # + # Enthalpy of formation: -7125.606 kJ/mol + + +Fe-Montmorillonite-K(hydrated) +K0.33Mg0.33Fe0.67Al1.00Si4O10(OH)2:5H2O = +0.330Mg+2 +0.330K+ +0.670Fe+3 +1.000Al+3 -6.000H+ +4.000H4(SiO4) +1.000H2O + log_k 0.24 # + delta_h -105.197 kJ/mol # + # Enthalpy of formation: -6833.956 kJ/mol + + +Beidellite-FeK(hydrated) +K0.33Fe0.66Al1.67Si3.67O10(OH)2:5H2O = +0.330K+ +0.660Fe+3 +1.670Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 0.85 # + delta_h -152.655 kJ/mol # + # Enthalpy of formation: -6887.728 kJ/mol + + +Fe-Saponite-K(hydrated) +K0.33Fe3Al0.33Si3.67O10(OH)2:5H2O = +0.330K+ +3.000Fe+2 +0.330Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 18.07 # + delta_h -172.533 kJ/mol # + # Enthalpy of formation: -6384.054 kJ/mol + + +Saponite-K(hydrated) +K0.33Mg3Al0.33Si3.67O10(OH)2:5H2O = +3.000Mg+2 +0.330K+ +0.330Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 34.05 # + delta_h -270.741 kJ/mol # + # Enthalpy of formation: -7416.846 kJ/mol + + +Vermiculite-K(hydrated) +K0.85Mg3.00Si3.15Al0.85O10(OH)2:5H2O = +3.000Mg+2 +0.850K+ +0.850Al+3 -9.400H+ +3.150H4(SiO4) +4.400H2O + log_k 43.31 # + delta_h -352.755 kJ/mol # + # Enthalpy of formation: -7580.618 kJ/mol + + +Thermonatrite +Na2(CO3):H2O = +2.000Na+ +1.000CO3-2 +1.000H2O + log_k 0.48 #84HAR/MOL + delta_h -12.04 kJ/mol # + # Enthalpy of formation: -1429.7 kJ/mol 82VAN + + +Dawsonite +NaAl(CO3)(OH)2 = +1.000Na+ +1.000Al+3 -2.000H+ +1.000CO3-2 +2.000H2O + log_k -6 # + delta_h -61.63 kJ/mol # + # Enthalpy of formation: -1964 kJ/mol 76FER/STU + + +Na2O(cr) +Na2O = +2.000Na+ -2.000H+ +1.000H2O + log_k 67.46 # + delta_h -351.71 kJ/mol # + # Enthalpy of formation: -414.8 kJ/mol 95ROB/HEM + + +Halite +NaCl = +1.000Na+ +1.000Cl- + log_k 1.59 # + delta_h 3.7 kJ/mol # + # Enthalpy of formation: -411.12 kJ/mol 98CHA + + +NaF(s) +NaF = +1.000Na+ +1.000F- + log_k -0.48 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Nahcolite +Na(HCO3) = +1.000Na+ +1.000H+ +1.000CO3-2 + log_k -10.74 #84HAR/MOL + delta_h 33.43 kJ/mol # + # Enthalpy of formation: -949 kJ/mol 82VAN + + +Na(NO3)(s) +Na(NO3) = +1.000Na+ +1.000NO3- + log_k 1.09 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Natron +Na2(CO3):10H2O = +2.000Na+ +1.000CO3-2 +10.000H2O + log_k -0.83 #84HAR/MOL + delta_h 64.87 kJ/mol # + # Enthalpy of formation: -4079 kJ/mol + + +NaBO2(s) +NaBO2 = +1.000Na+ +1.000B(OH)4- -2.000H2O + log_k 3.62 # + delta_h -36.79 kJ/mol # + # Enthalpy of formation: -977.006 kJ/mol + + +NaAmO2CO3(s) +NaAmO2CO3 = +1.000Na+ +1.000AmO2+ +1.000CO3-2 + log_k -10.9 #94GIF, 94RUN/KIM, 94RUN/NEU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Albite-low +NaAlSi3O8 = +1.000Na+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k 2.74 # + delta_h -82.813 kJ/mol # + # Enthalpy of formation: -3936.19 kJ/mol 00ARN/STE + + +Albite-high +NaAlSi3O8 = +1.000Na+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k 4.14 # + delta_h -95.623 kJ/mol # + # Enthalpy of formation: -3923.38 kJ/mol 00ARN/STE + + +Bloedite +Na2Mg(SO4)2:4H2O = +1.000Mg+2 +2.000Na+ +2.000SO4-2 +4.000H2O + log_k -2.35 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Burkeite +Na6(CO3)(SO4)2 = +6.000Na+ +1.000CO3-2 +2.000SO4-2 + log_k -0.77 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Glaserite +Na2K6(SO4)4 = +6.000K+ +2.000Na+ +4.000SO4-2 + log_k -7.61 #80HAR/WEA + delta_h 78.36 kJ/mol # + # Enthalpy of formation: -5709.24 kJ/mol + + +Glauberite +Na2Ca(SO4)2 = +1.000Ca+2 +2.000Na+ +2.000SO4-2 + log_k 1.97 #84HAR/MOL + delta_h -13.16 kJ/mol # + # Enthalpy of formation: -2829.2 kJ/mol 82WAG/EVA + + +Mirabilite +Na2SO4:10H2O = +2.000Na+ +1.000SO4-2 +10.000H2O + log_k -1.23 #84HAR/MOL + delta_h 79.471 kJ/mol # + # Enthalpy of formation: -4327.791 kJ/mol + + +Thernardite +Na2SO4 = +2.000Na+ +1.000SO4-2 + log_k -0.36 # + delta_h -2.2 kJ/mol # + # Enthalpy of formation: -1387.82 kJ/mol 98CHA + + +Na(cr) +Na = +1.000Na+ +1.000e- + log_k 45.89 # + delta_h -240.34 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG (89COX/WAG) + + +Na2(CO3)(cr) +Na2(CO3) = +2.000Na+ +1.000CO3-2 + log_k 1.12 # + delta_h -26.71 kJ/mol # + # Enthalpy of formation: -1129.2 kJ/mol 95ROB/HEM + + +NaH2PO4(cr) +NaH2PO4 = +1.000Na+ +1.000H2(PO4)- + log_k 2.3 # + delta_h -6.14 kJ/mol # + # Enthalpy of formation: -1536.8 kJ/mol 82WAG/EVA + + +Na2HPO4(cr) +Na2HPO4 = +2.000Na+ -1.000H+ +1.000H2(PO4)- + log_k 9.24 # + delta_h -35.18 kJ/mol # + # Enthalpy of formation: -1748.1 kJ/mol 82WAG/EVA + + +Na3PO4(cr) +Na3PO4 = +3.000Na+ -2.000H+ +1.000H2(PO4)- + log_k 23.52 # + delta_h -106.218 kJ/mol # + # Enthalpy of formation: -1917.402 kJ/mol 74NAU/RIZ + + +Trona +Na3H(CO3)2:2H2O = +3.000Na+ +1.000H+ +2.000CO3-2 +2.000H2O + log_k -11.38 #84HAR/MOL + delta_h 38.96 kJ/mol # + # Enthalpy of formation: -2682.1 kJ/mol 82VAN + + +Pirssonite +Na2Ca(CO3)2:2H2O = +1.000Ca+2 +2.000Na+ +2.000CO3-2 +2.000H2O + log_k -8.91 #99KON/KON + delta_h 9.58 kJ/mol # + # Enthalpy of formation: -2955.38 kJ/mol + + +Na2CO3:7H2O(s) +Na2CO3:7H2O = +2.000Na+ +1.000CO3-2 +7.000H2O + log_k -0.46 #84HAR/MOL + delta_h 42.682 kJ/mol # + # Enthalpy of formation: -3199.402 kJ/mol + + +NaSm(CO3)2:5H2O(s) +NaSm(CO3)2:5H2O = +1.000Na+ +1.000Sm+3 +2.000CO3-2 +5.000H2O + log_k -20.99 #Estimated by ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NaEu(CO3)2:5H2O(s) +NaEu(CO3)2:5H2O = +1.000Na+ +1.000Eu+3 +2.000CO3-2 +5.000H2O + log_k -20.9 #05VER/VIT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NaHo(CO3)2:5H2O(s) +NaHo(CO3)2:5H2O = +1.000Na+ +1.000Ho+3 +2.000CO3-2 +5.000H2O + log_k -20.5 #Estimated by ionic radii correlation + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NaCm(CO3)2:5H2O(s) +NaCm(CO3)2:5H2O = +1.000Na+ +2.000CO3-2 +1.000Cm+3 +5.000H2O + log_k -21 #estimated by correlation with Ln(III) and An(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Beidellite-Na +Na0.33Al2.33Si3.67O10(OH)2 = +0.330Na+ +2.330Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 3.73 # + delta_h -188.903 kJ/mol # + # Enthalpy of formation: -5741.44 kJ/mol 07VIE + + +Litharge +PbO = +1.000Pb+2 -2.000H+ +1.000H2O + log_k 12.63 # + delta_h -65.501 kJ/mol # + # Enthalpy of formation: -219.409 kJ/mol 98CHA + + +Clausthalite +PbSe = +1.000Pb+2 -1.000H+ +1.000HSe- + log_k -20.53 # + delta_h 113.72 kJ/mol # + # Enthalpy of formation: -98.5 kJ/mol 05OLI/NOL + + +Massicot +PbO = +1.000Pb+2 -2.000H+ +1.000H2O + log_k 12.74 # + delta_h -66.848 kJ/mol # + # Enthalpy of formation: -218.062 kJ/mol 98CHA + + +Laurionite +PbClOH = +1.000Pb+2 -1.000H+ +1.000Cl- +1.000H2O + log_k 0.62 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Plumbonacrite +Pb10(CO3)6O(OH)6 = +10.000Pb+2 -8.000H+ +6.000CO3-2 +7.000H2O + log_k -42.09 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Phosgenite +Pb2(CO3)Cl2 = +2.000Pb+2 +1.000CO3-2 +2.000Cl- + log_k 19.9 #74NAU/RYZ + delta_h -163.291 kJ/mol # + # Enthalpy of formation: -844.259 kJ/mol + + +Lanarkite +PbSO4:PbO = +2.000Pb+2 -2.000H+ +1.000SO4-2 +1.000H2O + log_k 2.63 #82ABD/THO + delta_h -39.234 kJ/mol # + # Enthalpy of formation: -1154.096 kJ/mol + + +Alamosite +PbSiO3 = +1.000Pb+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 6.17 # + delta_h -29.451 kJ/mol # + # Enthalpy of formation: -1144.993 kJ/mol 98CHA + + +PbSiO3(Glass) +PbSiO3 = +1.000Pb+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 6.6 # + delta_h -36.814 kJ/mol # + # Enthalpy of formation: -1137.63 kJ/mol 74NAU/RYZ + + +Pb4O(PO4)2(cr) +Pb4O(PO4)2 = +4.000Pb+2 -6.000H+ +2.000H2(PO4)- +1.000H2O + log_k 2.24 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pyromorphite +Pb5Cl(PO4)3 = +5.000Pb+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- + log_k -25.75 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pyromorphite-F +Pb5F(PO4)3 = +5.000Pb+2 -6.000H+ +1.000F- +3.000H2(PO4)- + log_k -13.1 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pyromorphite-Br +Pb5Br(PO4)3 = +5.000Pb+2 -6.000H+ +1.000Br- +3.000H2(PO4)- + log_k -19.45 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Plumbogummite +PbAl3(PO4)2(OH)5 = +1.000Pb+2 +3.000Al+3 -9.000H+ +2.000H2(PO4)- +5.000H2O + log_k 13.24 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pb(H2PO4)2(cr) +Pb(H2PO4)2 = +1.000Pb+2 +2.000H2(PO4)- + log_k -9.84 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pb(OH)2(s) +Pb(OH)2 = +1.000Pb+2 -2.000H+ +2.000H2O + log_k 13.51 # + delta_h -56.14 kJ/mol # + # Enthalpy of formation: -514.6 kJ/mol 52LAT + + +Crocoite +PbCrO4 = +1.000Pb+2 +1.000CrO4-2 + log_k -12.55 #42KOL/PER + delta_h 48.94 kJ/mol # + # Enthalpy of formation: -927.02 kJ/mol 75DEL/MCC + + +Cotunnite +PbCl2 = +1.000Pb+2 +2.000Cl- + log_k -4.81 # + delta_h 26.16 kJ/mol # + # Enthalpy of formation: -359.4 kJ/mol 98CHA + + +Paralaurionite +PbCl(OH) = +1.000Pb+2 -1.000H+ +1.000Cl- +1.000H2O + log_k 0.62 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Co(SeO3):2H2O(s) +Co(SeO3):2H2O = +1.000Co+2 +1.000SeO3-2 +2.000H2O + log_k -7.9 #05OLI/NOL + delta_h -20.86 kJ/mol # + # Enthalpy of formation: -1115.56 kJ/mol 05OLI/NOL + + +Co(SeO4):6H2O(s) +Co(SeO4):6H2O = +1.000Co+2 +1.000SeO4-2 +6.000H2O + log_k -1.76 #05OLI/NOL + delta_h -3.299 kJ/mol # + # Enthalpy of formation: -2372.781 kJ/mol + + +CoSe2(cr) +CoSe2 = +1.000Co+2 -2.000H+ -2.000e- +2.000HSe- + log_k -23.09 # + delta_h 76.5 kJ/mol # + # Enthalpy of formation: -105.5 kJ/mol 05OLI/NOL + + +Co0.84Se(cr) +Co0.84Se = +0.840Co+2 -1.000H+ -0.320e- +1.000HSe- + log_k -9.3 # + delta_h 21.316 kJ/mol # + # Enthalpy of formation: -55.4 kJ/mol 05OLI/NOL + + +Co(cr) +Co = +1.000Co+2 +2.000e- + log_k 9.74 # + delta_h -57.6 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Co(OH)2(s,rose1) +Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O + log_k 12.2 #98PLY/ZHA + delta_h -88.46 kJ/mol # + # Enthalpy of formation: -540.8 kJ/mol 98PLY/ZHA + + +Co(OH)2(s,rose2) +Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O + log_k 13.2 #98PLY/ZHA + delta_h -93.56 kJ/mol # + # Enthalpy of formation: -535.7 kJ/mol 98PLY/ZHA + + +Co(OH)2(s,blue) +Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O + log_k 13.8 #98PLY/ZHA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CoO(s) +CoO = +1.000Co+2 -2.000H+ +1.000H2O + log_k 13.77 # + delta_h -105.53 kJ/mol # + # Enthalpy of formation: -237.9 kJ/mol 95ROB/HEM + + +Co3O4(s) +Co3O4 = +3.000Co+2 -8.000H+ -2.000e- +4.000H2O + log_k 54.86 # + delta_h -397.3 kJ/mol # + # Enthalpy of formation: -918.8 kJ/mol 95ROB/HEM + + +Sphaerocobaltite +CoCO3 = +1.000Co+2 +1.000CO3-2 + log_k -11.2 #99GRA + delta_h -9.421 kJ/mol # + # Enthalpy of formation: -723.409 kJ/mol + + +Co2SiO4(s) +Co2SiO4 = +2.000Co+2 -4.000H+ +1.000H4(SiO4) + log_k 7.35 # + delta_h -99.394 kJ/mol # + # Enthalpy of formation: -1477 kJ/mol 82WAG/EVA + + +CoHPO4(s) +CoHPO4 = +1.000Co+2 -1.000H+ +1.000H2(PO4)- + log_k 0.49 #84VIE/TAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Co3(PO4)2(s) +Co3(PO4)2 = +3.000Co+2 -4.000H+ +2.000H2(PO4)- + log_k 4.36 #84VIE/TAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CoSO4(s) +CoSO4 = +1.000Co+2 +1.000SO4-2 + log_k 3.01 # + delta_h -78.68 kJ/mol # + # Enthalpy of formation: -888.26 kJ/mol 98CHA + + +CoSO4:H2O(s) +CoSO4:H2O = +1.000Co+2 +1.000SO4-2 +1.000H2O + log_k -1.05 # + delta_h -52.05 kJ/mol # + # Enthalpy of formation: -1200.72 kJ/mol 74NAU/RYZ + + +CoSO4:6H2O(s) +CoSO4:6H2O = +1.000Co+2 +1.000SO4-2 +6.000H2O + log_k -2.2 # + delta_h 1.57 kJ/mol # + # Enthalpy of formation: -2683.49 kJ/mol 74NAU/RYZ + + +Bieberite +CoSO4:7H2O = +1.000Co+2 +1.000SO4-2 +7.000H2O + log_k -2.35 # + delta_h 11.84 kJ/mol # + # Enthalpy of formation: -2979.59 kJ/mol 74NAU/RYZ + + +CoS(alpha) +CoS = +1.000Co+2 -1.000H+ +1.000HS- + log_k -7.44 #90DYR/KRE + delta_h 11.836 kJ/mol # + # Enthalpy of formation: -85.736 kJ/mol + + +CoS(beta) +CoS = +1.000Co+2 -1.000H+ +1.000HS- + log_k -11.07 #90DYR/KRE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cattierite +CoS2 = +1.000Co+2 -2.000H+ -2.000e- +2.000HS- + log_k -19.98 # + delta_h 60.7 kJ/mol # + # Enthalpy of formation: -150.9 kJ/mol 95ROB/HEM + + +Linnaeite +Co3S4 = +3.000Co+2 -4.000H+ -2.000e- +4.000HS- + log_k -42.76 # + delta_h 136.5 kJ/mol # + # Enthalpy of formation: -374.5 kJ/mol 95ROB/HEM + + +Mg-Montmorillonite-Na +Na0.33Mg0.33Al1.67Si4O10(OH)2 = +0.330Mg+2 +0.330Na+ +1.670Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 4.33 # + delta_h -148.827 kJ/mol # + # Enthalpy of formation: -5685.18 kJ/mol 07VIE + + +Fe-Montmorillonite-Na +Na0.33Mg0.33Fe0.67Al1.0Si4O10(OH)2 = +0.330Mg+2 +0.330Na+ +0.670Fe+3 +1.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 2.89 # + delta_h -137.779 kJ/mol # + # Enthalpy of formation: -5368.33 kJ/mol 07VIE + + +Beidellite-FeNa +Na0.33Fe0.66Al1.67Si3.67O10(OH)2 = +0.330Na+ +0.660Fe+3 +1.670Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 2.4 # + delta_h -178.899 kJ/mol # + # Enthalpy of formation: -5428.44 kJ/mol 07VIE + + +Fe-Saponite-Na +Na0.33Fe3Al0.33Si3.67O10(OH)2 = +0.330Na+ +3.000Fe+2 +0.330Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 21.73 # + delta_h -210.823 kJ/mol # + # Enthalpy of formation: -4912.72 kJ/mol 07VIE + + +Saponite-Na +Na0.33Mg3Al0.33Si3.67O10(OH)2 = +3.000Mg+2 +0.330Na+ +0.330Al+3 -7.320H+ +3.670H4(SiO4) -2.680H2O + log_k 29.52 # + delta_h -262.303 kJ/mol # + # Enthalpy of formation: -5992.24 kJ/mol 07VIE + + +Vermiculite-Na +Na0.85Mg3Si3.15Al0.85O10(OH)2 = +3.000Mg+2 +0.850Na+ +0.850Al+3 -9.400H+ +3.150H4(SiO4) -0.600H2O + log_k 40.17 # + delta_h -354.987 kJ/mol # + # Enthalpy of formation: -6139.206 kJ/mol 07VIE + + +Beidellite-Na(hydrated) +Na0.33Al2.33Si3.67O10(OH)2:5H2O = +0.330Na+ +2.330Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 6.88 # + delta_h -191.184 kJ/mol # + # Enthalpy of formation: -7168.308 kJ/mol + + +Mg-Montmorillonite-Na(hydrated) +Na0.33Mg0.33Al1.67Si4O10(OH)2:5H2O = +0.330Mg+2 +0.330Na+ +1.670Al+3 -6.000H+ +4.000H4(SiO4) +1.000H2O + log_k 6.4 # + delta_h -144.936 kJ/mol # + # Enthalpy of formation: -7118.221 kJ/mol + + +Fe-Montmorillonite-Na(hydrated) +Na0.33Mg0.33Fe0.67Al1.00Si4O10(OH)2:5H2O = +0.330Mg+2 +0.330Na+ +0.670Fe+3 +1.000Al+3 -6.000H+ +4.000H4(SiO4) +1.000H2O + log_k 0.54 # + delta_h -108.688 kJ/mol # + # Enthalpy of formation: -6826.571 kJ/mol + + +Beidellite-FeNa(hydrated) +Na0.33Fe0.66Al1.67Si3.67O10(OH)2:5H2O = +0.330Na+ +0.660Fe+3 +1.670Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 1.1 # + delta_h -155.786 kJ/mol # + # Enthalpy of formation: -6880.703 kJ/mol + + +Fe-Saponite-Na(hydrated) +Na0.33Fe3Al0.33Si3.67O10(OH)2:5H2O = +0.330Na+ +3.000Fe+2 +0.330Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 18.32 # + delta_h -175.662 kJ/mol # + # Enthalpy of formation: -6377.031 kJ/mol + + +Saponite-Na(hydrated) +Na0.33Mg3Al0.33Si3.67O10(OH)2:5H2O = +3.000Mg+2 +0.330Na+ +0.330Al+3 -7.320H+ +3.670H4(SiO4) +2.320H2O + log_k 34.3 # + delta_h -273.873 kJ/mol # + # Enthalpy of formation: -7409.82 kJ/mol + + +Vermiculite-Na(hydrated) +Na0.85Mg3.00Si3.15Al0.85O10(OH)2:5H2O = +3.000Mg+2 +0.850Na+ +0.850Al+3 -9.400H+ +3.150H4(SiO4) +4.400H2O + log_k 43.68 # + delta_h -359.36 kJ/mol # + # Enthalpy of formation: -7563.982 kJ/mol + + +ISCz-1(hyd) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.966H2O = +0.218Mg+2 +0.530K+ +0.134Na+ +0.050Fe+3 +0.017Fe+2 +2.152Al+3 -7.740H+ +3.565H4(SiO4) +0.706H2O + log_k 12.05 # + delta_h -216.866 kJ/mol # + # Enthalpy of formation: -6624.35 kJ/mol 07GAI/BLA + + +ISCz-1(des) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2 = +0.218Mg+2 +0.530K+ +0.134Na+ +0.050Fe+3 +0.017Fe+2 +2.152Al+3 -7.740H+ +3.565H4(SiO4) -2.260H2O + log_k 12.91 # + delta_h -232.234 kJ/mol # + # Enthalpy of formation: -5761.21 kJ/mol 07GAI/BLA + + +Illite-Imt-2 +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = +0.241Mg+2 +0.762K+ +0.044Na+ +0.292Fe+3 +0.084Fe+2 +2.040Al+3 -8.452H+ +3.387H4(SiO4) -1.548H2O + log_k 11.08 # + delta_h -229.127 kJ/mol # + # Enthalpy of formation: -5712.93 kJ/mol 07GAI/BLA + + +Lepidocrocite +FeOOH = +1.000Fe+3 -3.000H+ +2.000H2O + log_k 0.75 #98DIA in 98CHI + delta_h -64.26 kJ/mol # + # Enthalpy of formation: -556.4 kJ/mol + + +Maghemite(ord) +Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O + log_k 3.52 #98DIA in 98CHI + delta_h -149.69 kJ/mol # + # Enthalpy of formation: -805.8 kJ/mol + + +Maghemite(disord) +Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O + log_k 3.31 #98DIA in 98CHI + delta_h -149.69 kJ/mol # + # Enthalpy of formation: -805.8 kJ/mol + + +Ferryhydrite +Fe(OH)3 = +1.000Fe+3 -3.000H+ +3.000H2O + log_k 1.19 #05GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +FeAl2O4(s) +FeAl2O4 = +1.000Fe+2 +2.000Al+3 -8.000H+ +4.000H2O + log_k 27.2 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Fe5(OH)(PO4)3(s) +Fe5(OH)(PO4)3 = +5.000Fe+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k -402.32 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +FeO(s) +FeO = +1.000Fe+2 -2.000H+ +1.000H2O + log_k 13.37 #95ROB/HEM + delta_h -103.83 kJ/mol # + # Enthalpy of formation: -272 kJ/mol + + +Lawrencite +FeCl2 = +1.000Fe+2 +2.000Cl- + log_k 8.89 # + delta_h -82.46 kJ/mol # + # Enthalpy of formation: -341.7 kJ/mol 95ROB/HEM + + +Fe(s) +Fe = +1.000Fe+2 +2.000e- + log_k 15.86 #95PAR/KHO in 98CHI + delta_h -90 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Vivianite +Fe3(PO4)2:8H2O = +3.000Fe+2 -4.000H+ +2.000H2(PO4)- +8.000H2O + log_k 3.12 # + delta_h -9.561 kJ/mol # + # Enthalpy of formation: -5152.279 kJ/mol + + +Magnetite +Fe3O4 = +2.000Fe+3 +1.000Fe+2 -8.000H+ +4.000H2O + log_k 10.41 # + delta_h -215.92 kJ/mol # + # Enthalpy of formation: -1115.4 kJ/mol 88ONE + + +Fayalite +Fe2(SiO4) = +2.000Fe+2 -4.000H+ +1.000H4(SiO4) + log_k 19.51 # + delta_h -163.054 kJ/mol # + # Enthalpy of formation: -1478.14 kJ/mol 95ROB/HEM + + +Troilite +FeS = +1.000Fe+2 -1.000H+ +1.000HS- + log_k -5.31 #91DAV + delta_h 2.015 kJ/mol # + # Enthalpy of formation: -108.315 kJ/mol + + +Mackinawite +FeS = +1.000Fe+2 -1.000H+ +1.000HS- + log_k -3.6 #91DAV + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +FeS(am) +FeS = +1.000Fe+2 -1.000H+ +1.000HS- + log_k -2.95 #91DAV + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ferroselite +FeSe2 = +1.000Fe+2 -2.000H+ -2.000e- +2.000HSe- + log_k -17.13 #05OLI/NOL + delta_h 47.3 kJ/mol # + # Enthalpy of formation: -108.7 kJ/mol 05OLI/NOL + + +Melanterite +FeSO4:7H2O = +1.000Fe+2 +1.000SO4-2 +7.000H2O + log_k -2.21 #90NOR/PLU + delta_h 20.543 kJ/mol # + # Enthalpy of formation: -3020.693 kJ/mol + + +Fe7Se8(alfa) +Fe7Se8 = +7.000Fe+2 -8.000H+ -2.000e- +8.000HSe- + log_k -35.6 # + delta_h -52.1 kJ/mol # + # Enthalpy of formation: -463.5 kJ/mol 05OLI/NOL + + +Fe3Se4(gamma) +Fe3Se4 = +3.000Fe+2 -4.000H+ -2.000e- +4.000HSe- + log_k -25.6 # + delta_h 22.2 kJ/mol # + # Enthalpy of formation: -235 kJ/mol 05OLI/NOL + + +Fe1.04Se(beta) +Fe1.04Se = +1.040Fe+2 -1.000H+ +0.080e- +1.000HSe- + log_k -3.4 # + delta_h -9.7 kJ/mol # + # Enthalpy of formation: -69.6 kJ/mol 05OLI/NOL + + +Chromite +FeCr2O4 = +1.000Fe+2 -8.000H+ +2.000Cr+3 +4.000H2O + log_k 15.12 # + delta_h -268.82 kJ/mol # + # Enthalpy of formation: -1445.5 kJ/mol 95ROB/HEM + + +Chamosite +Fe5Al2Si3O10(OH)8 = +5.000Fe+2 +2.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O + log_k 41.89 # + delta_h -472.892 kJ/mol # + # Enthalpy of formation: -7152.471 kJ/mol 07VIE + + +Berthierine +Fe1.82Fe0.34Al0.67(Si1.33Al0.67O5)(OH)4 = +0.340Fe+3 +1.820Fe+2 +1.340Al+3 -8.680H+ +1.330H4(SiO4) +3.680H2O + log_k 25.97 # + delta_h -302.108 kJ/mol # + # Enthalpy of formation: -3595.051 kJ/mol + + +Mn3(PO4)2:3H2O(s) +Mn3(PO4)2:3H2O = +3.000Mn+2 -4.000H+ +2.000H2(PO4)- +3.000H2O + log_k 2.32 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn3(PO4)2(s) +Mn3(PO4)2 = +3.000Mn+2 -4.000H+ +2.000H2(PO4)- + log_k 15.32 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnCl2:2H2O(s) +MnCl2:2H2O = +1.000Mn+2 +2.000Cl- +2.000H2O + log_k 3.98 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnCl2:4H2O(s) +MnCl2:4H2O = +1.000Mn+2 +2.000Cl- +4.000H2O + log_k 2.71 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnCl2:H2O(s) +MnCl2:H2O = +1.000Mn+2 +2.000Cl- +1.000H2O + log_k 5.53 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn(HPO4)(s) +Mn(HPO4) = +1.000Mn+2 -1.000H+ +1.000H2(PO4)- + log_k -5.74 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnO(s) +MnO = +1.000Mn+2 -2.000H+ +1.000H2O + log_k 17.9 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn(SO4)(s) +Mn(SO4) = +1.000Mn+2 +1.000SO4-2 + log_k -2.68 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Manganite +MnOOH = +1.000Mn+2 -3.000H+ -1.000e- +2.000H2O + log_k 25.27 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sacchite +MnCl2 = +1.000Mn+2 +2.000Cl- + log_k 8.77 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnSe2(cr) +MnSe2 = +1.000Mn+2 -2.000H+ -2.000e- +2.000HSe- + log_k -8.15 # + delta_h -11.7 kJ/mol # + # Enthalpy of formation: -180.5 kJ/mol 05OLI/NOL + + +Cu(cr) +Cu = +1.000Cu+2 +2.000e- + log_k -11.39 # + delta_h 64.9 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 01LEM/FUG + + +Cu(SeO4):5H2O(s) +Cu(SeO4):5H2O = +1.000Cu+2 +1.000SeO4-2 +5.000H2O + log_k -2.44 #05OLI/NOL + delta_h 5.58 kJ/mol # + # Enthalpy of formation: -1973.33 kJ/mol 05OLI/NOL + + +CuSe(beta) +CuSe = +1.000Cu+2 -1.000H+ +1.000HSe- + log_k -25.13 # + delta_h 116 kJ/mol # + # Enthalpy of formation: -36.8 kJ/mol 05OLI/NOL + + +Ba(cr) +Ba = +1.000Ba+2 +2.000e- + log_k 97.7 # + delta_h -534.8 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +BaCl2:H2O(s) +BaCl2:H2O = +1.000Ba+2 +2.000Cl- +1.000H2O + log_k 0.28 # + delta_h 5.746 kJ/mol # + # Enthalpy of formation: -1160.536 kJ/mol + + +BaCl2:2H2O(s) +BaCl2:2H2O = +1.000Ba+2 +2.000Cl- +2.000H2O + log_k -0.34 # + delta_h 19.418 kJ/mol # + # Enthalpy of formation: -1460.038 kJ/mol + + +BaHPO4(s) +BaHPO4 = +1.000Ba+2 -1.000H+ +1.000H2(PO4)- + log_k -0.19 #66SPI/MIK in 76SMI/MAR + delta_h -22.8 kJ/mol # + # Enthalpy of formation: -1814.6 kJ/mol 82WAG/EVA + + +BaS(s) +BaS = +1.000Ba+2 -1.000H+ +1.000HS- + log_k 15.66 # + delta_h -90.248 kJ/mol # + # Enthalpy of formation: -460.852 kJ/mol + + +U2O7Ba(cr) +U2O7Ba = +1.000Ba+2 +2.000UO2+2 -6.000H+ +3.000H2O + log_k 21.39 # + delta_h -193.09 kJ/mol # + # Enthalpy of formation: -3237.2 kJ/mol 92GRE/FUG + + +U2O7Ba2(cr) +U2O7Ba2 = +2.000Ba+2 +2.000UO2+ -6.000H+ +3.000H2O + log_k 35.35 # + delta_h -237.344 kJ/mol # + # Enthalpy of formation: -3740 kJ/mol 92GRE/FUG + + +UO6Ba3(cr) +UO6Ba3 = +3.000Ba+2 +1.000UO2+2 -8.000H+ +4.000H2O + log_k 92.7 # + delta_h -556.32 kJ/mol # + # Enthalpy of formation: -3210.4 kJ/mol 92GRE/FUG + + +Ca3B2O6(s) +Ca3B2O6 = +3.000Ca+2 -4.000H+ +2.000B(OH)4- -2.000H2O + log_k 40.58 # + delta_h -318.306 kJ/mol # + # Enthalpy of formation: -3429.266 kJ/mol + + +Dolomite +CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 +2.000CO3-2 + log_k -17.12 # + delta_h -35.96 kJ/mol # + # Enthalpy of formation: -2324.5 kJ/mol 95ROB/HEM + + +Cd(cr) +Cd = +1.000Cd+2 +2.000e- + log_k 13.62 # + delta_h -75.92 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Cd(SeCn)2(cr) +Cd(SeCn)2 = +1.000Cd+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- + log_k -31.75 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CaO(cr) +CaO = +1.000Ca+2 -2.000H+ +1.000H2O + log_k 32.7 # + delta_h -193.91 kJ/mol # + # Enthalpy of formation: -634.92 kJ/mol 89COX/WAG + + +Cd5(PO4)3Cl(cr) +Cd5(PO4)3Cl = +5.000Cd+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- + log_k 12.67 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cd5(PO4)3OH(cr) +Cd5(PO4)3OH = +5.000Cd+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k 19.84 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cadmoselite +CdSe = +1.000Cd+2 -1.000H+ +1.000HSe- + log_k -18.68 # + delta_h 81.48 kJ/mol # + # Enthalpy of formation: -143.1 kJ/mol 05OLI/NOL + + +CdCl2:2.5H2O(s) +CdCl2:2.5H2O = +1.000Cd+2 +2.000Cl- +2.500H2O + log_k -1.9 # + delta_h 7.285 kJ/mol # + # Enthalpy of formation: -1131.94 kJ/mol 82WAG/EVA + + +CdCl2:H2O(cr) +CdCl2:H2O = +1.000Cd+2 +2.000Cl- +1.000H2O + log_k -1.69 # + delta_h -7.47 kJ/mol # + # Enthalpy of formation: -688.44 kJ/mol 82WAG/EVA + + +CdSiO3(cr) +CdSiO3 = +1.000Cd+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 7.79 # + delta_h -62.194 kJ/mol # + # Enthalpy of formation: -1189.09 kJ/mol 77BAR/KNA + + +CdCl2(s) +CdCl2 = +1.000Cd+2 +2.000Cl- + log_k -0.66 # + delta_h -18.58 kJ/mol # + # Enthalpy of formation: -391.5 kJ/mol 74NAU/RYZ + + +Stilleite +ZnSe = +1.000Zn+2 -1.000H+ +1.000HSe- + log_k -12.05 # + delta_h 36.91 kJ/mol # + # Enthalpy of formation: -176 kJ/mol 05OLI/NOL + + +NiCl2:2H2O(s) +NiCl2:2H2O = +1.000Ni+2 +2.000Cl- +2.000H2O + log_k 4.92 # + delta_h -47.461 kJ/mol # + # Enthalpy of formation: -913.371 kJ/mol + + +Bunsenite +NiO = +1.000Ni+2 -2.000H+ +1.000H2O + log_k 12.48 # + delta_h -101.142 kJ/mol # + # Enthalpy of formation: -239.7 kJ/mol 05GAM/BUG + + +Ni2(Pyrophos)(cr) +Ni2(Pyrophos) = +2.000Ni+2 +1.000Pyrophos-4 + log_k -9.82 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Millerite +NiS = +1.000Ni+2 -1.000H+ +1.000HS- + log_k -10.13 # + delta_h 22.688 kJ/mol # + # Enthalpy of formation: -94 kJ/mol 05GAM/BUG + + +Ni(CO3):5.5H2O(cr) +Ni(CO3):5.5H2O = +1.000Ni+2 +1.000CO3-2 +5.500H2O + log_k -7.52 # + delta_h 10.685 kJ/mol # + # Enthalpy of formation: -2312.992 kJ/mol 05GAM/BUG + + +Ni3(AsO3)2(s) +Ni3(AsO3)2 = +3.000Ni+2 +4.000H+ +4.000e- +2.000AsO4-3 -2.000H2O + log_k -51.48 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ni3(AsO4)2:8H2O(s) +Ni3(AsO4)2:8H2O = +3.000Ni+2 +2.000AsO4-3 +8.000H2O + log_k -28.1 #05GAM/BUG + delta_h -48.956 kJ/mol # + # Enthalpy of formation: -4179 kJ/mol 05GAM/BUG + + +Ni(IO3)2(beta) +Ni(IO3)2 = +1.000Ni+2 +2.000IO3- + log_k -4.43 # + delta_h -7.3 kJ/mol #05GAM/BUG + # Enthalpy of formation: -487.112 kJ/mol + + +Ni(IO3)2:2H2O(cr) +Ni(IO3)2:2H2O = +1.000Ni+2 +2.000IO3- +2.000H2O + log_k -5.14 # + delta_h 21.6 kJ/mol #05GAM/BUG + # Enthalpy of formation: -1087.672 kJ/mol + + +NiSe2(cr) +NiSe2 = +1.000Ni+2 -2.000H+ -2.000e- +2.000HSe- + log_k -26.9 # + delta_h 89.088 kJ/mol # + # Enthalpy of formation: -115.5 kJ/mol 05OLI/NOL + + +Ni0.88Se(cr) +Ni0.88Se = +0.880Ni+2 -1.000H+ -0.240e- +1.000HSe- + log_k -12.76 # + delta_h 35.689 kJ/mol # + # Enthalpy of formation: -69.8 kJ/mol 05OLI/NOL + + +Minium +Pb3O4 = +3.000Pb+2 -8.000H+ -2.000e- +4.000H2O + log_k 73.53 # + delta_h -421.874 kJ/mol # + # Enthalpy of formation: -718.686 kJ/mol + + +CoF2(s) +CoF2 = +1.000Co+2 +2.000F- + log_k -1.39 # + delta_h -56.77 kJ/mol # + # Enthalpy of formation: -671.53 kJ/mol 98CHA + + +CoCl2(s) +CoCl2 = +1.000Co+2 +2.000Cl- + log_k 8.47 # + delta_h -79.22 kJ/mol # + # Enthalpy of formation: -312.54 kJ/mol 98CHA + + +CoCl2:6H2O(s) +CoCl2:6H2O = +1.000Co+2 +2.000Cl- +6.000H2O + log_k 2.54 #97MAR/SMI + delta_h 8.06 kJ/mol #97MAR/SMI + # Enthalpy of formation: -2114.8 kJ/mol + + +Co(FeO2)2(alpha) +Co(FeO2)2 = +2.000Fe+3 +1.000Co+2 -8.000H+ +4.000H2O + log_k 0.77 # + delta_h -159.2 kJ/mol # + # Enthalpy of formation: -1139.72 kJ/mol 74NAU/RYZ + + +Ag3(PO4)(s) +Ag3(PO4) = +3.000Ag+ -2.000H+ +1.000H2(PO4)- + log_k 2.01 #03BÖT in 76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ag2(SO4)(s) +Ag2(SO4) = +2.000Ag+ +1.000SO4-2 + log_k -5.01 # + delta_h 18.162 kJ/mol # + # Enthalpy of formation: -715.922 kJ/mol + + +Ag(s) +Ag = +1.000Ag+ +1.000e- + log_k -13.51 # + delta_h 105.79 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 95SIL/BID + + +Ag2Se(alfa) +Ag2Se = +2.000Ag+ -1.000H+ +1.000HSe- + log_k -42.85 # + delta_h 266.009 kJ/mol # + # Enthalpy of formation: -40.129 kJ/mol + + +Corundum +Al2O3 = +2.000Al+3 -6.000H+ +3.000H2O + log_k 18.3 # + delta_h -258.59 kJ/mol # + # Enthalpy of formation: -1675.7 kJ/mol 89COX/WAG + + +Boehmite +AlO(OH) = +1.000Al+3 -3.000H+ +2.000H2O + log_k 7.62 # + delta_h -113.66 kJ/mol # + # Enthalpy of formation: -996.4 kJ/mol 95ROB/HEM + + +Diaspore +AlO(OH) = +1.000Al+3 -3.000H+ +2.000H2O + log_k 6.86 # + delta_h -108.76 kJ/mol # + # Enthalpy of formation: -1001.3 kJ/mol 95ROB/HEM + + +Dickite +Al2Si2O5(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k 9.39 # + delta_h -185.218 kJ/mol # + # Enthalpy of formation: -4099.8 kJ/mol 03FIA/MAJ + + +Halloysite +Al2Si2O5(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k 10.32 # + delta_h -192.418 kJ/mol # + # Enthalpy of formation: -4092.6 kJ/mol 99DEL/NAV + + +Pyrophillite +Al2Si4O10(OH)2 = +2.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k -0.44 # + delta_h -138.257 kJ/mol # + # Enthalpy of formation: -5640 kJ/mol 95ROB/HEM + + +UO2(CO3)3Mg2:18H2O(s) +UO2(CO3)3Mg2:18H2O = +2.000Mg+2 +1.000UO2+2 +3.000CO3-2 +18.000H2O + log_k -29.01 # + delta_h 40.57 kJ/mol # + # Enthalpy of formation: -9164.2 kJ/mol 99FAN/ROD + + +Microcline +KAlSi3O8 = +1.000K+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k 0.05 # + delta_h -56.463 kJ/mol # + # Enthalpy of formation: -3974.34 kJ/mol 00ARN/STE + + +Al(s) +Al = +1.000Al+3 +3.000e- + log_k 85.43 # + delta_h -538.4 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 95POK/HEL + + +Cs2O(s) +Cs2O = +2.000Cs+ -2.000H+ +1.000H2O + log_k 89.68 # + delta_h -456.1 kJ/mol # + # Enthalpy of formation: -345.73 kJ/mol + + +Cs(s) +Cs = +1.000Cs+ +1.000e- + log_k 51.06 # + delta_h -258 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +Periclase +MgO = +1.000Mg+2 -2.000H+ +1.000H2O + log_k 21.58 # + delta_h -151.23 kJ/mol # + # Enthalpy of formation: -601.6 kJ/mol 89COX/WAG + + +CsBr(cr) +CsBr = +1.000Cs+ +1.000Br- + log_k 0.72 # + delta_h 26.19 kJ/mol # + # Enthalpy of formation: -405.6 kJ/mol 01LEM/FUG + + +NpO2(NH4)4(CO3)3(s) +NpO2(NH4)4(CO3)3 = +1.000NpO2+2 +4.000H+ +3.000CO3-2 +4.000NH3 + log_k -26.81 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +K4NpO2(CO3)3(s) +K4NpO2(CO3)3 = +4.000K+ +1.000NpO2+2 +3.000CO3-2 + log_k -26.4 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +TcO2:1.63H2O(s) +TcO2:1.63H2O = +1.000TcO(OH)2 +0.630H2O + log_k -8.4 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +TcCO3(OH)2(s) +TcCO3(OH)2 = +1.000TcO(OH)2 +2.000H+ +1.000CO3-2 -1.000H2O + log_k -19.26 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Tc(cr) +Tc = +1.000TcO(OH)2 +4.000H+ +4.000e- -3.000H2O + log_k -25.08 # + delta_h 108.17 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 99RAR/RAN + + +Eu(cr) +Eu = +1.000Eu+3 +3.000e- + log_k 100.64 # + delta_h -605.331 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +Eu(OH)3(am) +Eu(OH)3 = +1.000Eu+3 -3.000H+ +3.000H2O + log_k 17.6 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuO(s) +EuO = +1.000Eu+3 -2.000H+ +1.000e- +1.000H2O + log_k 44.77 # + delta_h -299.121 kJ/mol # + # Enthalpy of formation: -592.04 kJ/mol + + +Eu2O3(cubic) +Eu2O3 = +2.000Eu+3 -6.000H+ +3.000H2O + log_k 52.4 #95SPA/BRU + delta_h -405.453 kJ/mol # + # Enthalpy of formation: -1662.7 kJ/mol 82WAG/EVA + + +Eu3O4(s) +Eu3O4 = +3.000Eu+3 -8.000H+ +1.000e- +4.000H2O + log_k 93.02 # + delta_h -689.314 kJ/mol # + # Enthalpy of formation: -2270 kJ/mol + + +Eu(OH)3(cr) +Eu(OH)3 = +1.000Eu+3 -3.000H+ +3.000H2O + log_k 15.46 #98DIA/RAG + delta_h -127.542 kJ/mol # + # Enthalpy of formation: -1335.279 kJ/mol + + +EuCl3(s) +EuCl3 = +1.000Eu+3 +3.000Cl- + log_k 19.72 #96FAL/REA + delta_h -170.571 kJ/mol # + # Enthalpy of formation: -936 kJ/mol 82WAG/EVA + + +EuCl3:6H2O(s) +EuCl3:6H2O = +1.000Eu+3 +3.000Cl- +6.000H2O + log_k 5.2 #95SPA/BRU + delta_h -41.414 kJ/mol # + # Enthalpy of formation: -2780.137 kJ/mol + + +EuOCl(s) +EuOCl = +1.000Eu+3 -2.000H+ +1.000Cl- +1.000H2O + log_k 15.81 #95SPA/BRU + delta_h -154.741 kJ/mol # + # Enthalpy of formation: -903.5 kJ/mol + + +EuCl(OH)2(s) +EuCl(OH)2 = +1.000Eu+3 -2.000H+ +1.000Cl- +2.000H2O + log_k 9.13 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuF3(s) +EuF3 = +1.000Eu+3 +3.000F- + log_k -18.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuBr3(s) +EuBr3 = +1.000Eu+3 +3.000Br- + log_k 30.19 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuF3:0.5H2O(s) +EuF3:0.5H2O = +1.000Eu+3 +3.000F- +0.500H2O + log_k -17.2 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuCl2(s) +EuCl2 = +1.000Eu+3 +1.000e- +2.000Cl- + log_k 11.22 #95SPA/BRU + delta_h -115.491 kJ/mol # + # Enthalpy of formation: -824 kJ/mol 82WAG/EVA + + +EuSO4(s) +EuSO4 = +1.000Eu+3 +1.000e- +1.000SO4-2 + log_k -2.52 #95SPA/BRU + delta_h -92.864 kJ/mol # + # Enthalpy of formation: -1421.807 kJ/mol + + +Eu(NO3)3:6H2O(s) +Eu(NO3)3:6H2O = +1.000Eu+3 +3.000NO3- +6.000H2O + log_k 1.84 #95SPA/BRU + delta_h 16.839 kJ/mol # + # Enthalpy of formation: -2957.7 kJ/mol 82WAG/EVA + + +Eu(PO4):xH2O(s) +Eu(PO4) = +1.000Eu+3 -2.000H+ +1.000H2(PO4)- + log_k -4.84 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Eu(CO3)(OH):0.5H2O(s) +Eu(CO3)(OH):0.5H2O = +1.000Eu+3 -1.000H+ +1.000CO3-2 +1.500H2O + log_k -7.8 #95SPA/BRU + delta_h -55.906 kJ/mol # + # Enthalpy of formation: -1653.4 kJ/mol 05ROR/FUG + + +Eu(CO3)(OH)(cr) +Eu(CO3)(OH) = +1.000Eu+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -9.63 # + delta_h -43.391 kJ/mol # + # Enthalpy of formation: -1523 kJ/mol 05ROR/FUG + + +EuPO4:H2O(cr) +EuPO4:H2O = +1.000Eu+3 -2.000H+ +1.000H2(PO4)- +1.000H2O + log_k -6.44 #97LIU/BYR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Eu2(SO4)3:8H2O(s) +Eu2(SO4)3:8H2O = +2.000Eu+3 +3.000SO4-2 +8.000H2O + log_k -10.2 #95SPA/BRU + delta_h -90.974 kJ/mol # + # Enthalpy of formation: -6134.348 kJ/mol + + +Eu2O3(monoclinic) +Eu2O3 = +2.000Eu+3 -6.000H+ +3.000H2O + log_k 53.47 # + delta_h -418.514 kJ/mol # + # Enthalpy of formation: -1649.638 kJ/mol + + +Mg(SeO3):6H2O(s) +Mg(SeO3):6H2O = +1.000Mg+2 +1.000SeO3-2 +6.000H2O + log_k -5.82 #05OLI/NOL + delta_h 18.07 kJ/mol # + # Enthalpy of formation: -2707.21 kJ/mol 05OLI/NOL + + +Magnesite(syn) +Mg(CO3) = +1.000Mg+2 +1.000CO3-2 + log_k -8.1 # + delta_h -28.93 kJ/mol # + # Enthalpy of formation: -1113.3 kJ/mol 95ROB/HEM + + +Nesquehonite +Mg(CO3):3H2O = +1.000Mg+2 +1.000CO3-2 +3.000H2O + log_k -5.1 # + delta_h -22.42 kJ/mol # + # Enthalpy of formation: -1977.3 kJ/mol 73ROB/HEM + + +Lansfordite +Mg(CO3):5H2O = +1.000Mg+2 +1.000CO3-2 +5.000H2O + log_k -5.04 # + delta_h 2.89 kJ/mol # + # Enthalpy of formation: -2574.27 kJ/mol 99KON/KON + + +Mg5(CO3)4(OH)2:4H2O(s) +Mg5(CO3)4(OH)2:4H2O = +5.000Mg+2 -2.000H+ +4.000CO3-2 +6.000H2O + log_k -10.31 # + delta_h -234.9 kJ/mol # + # Enthalpy of formation: -6516 kJ/mol 73ROB/HEM + + +Artinite +Mg2(CO3)(OH)2:3H2O = +2.000Mg+2 -2.000H+ +1.000CO3-2 +5.000H2O + log_k 9.81 # + delta_h -117.78 kJ/mol # + # Enthalpy of formation: -2920.6 kJ/mol 73HEM/ROB + + +CsCl(cr) +CsCl = +1.000Cs+ +1.000Cl- + log_k 1.55 # + delta_h 17.23 kJ/mol # + # Enthalpy of formation: -442.31 kJ/mol 01LEM/FUG + + +Sn(cr) +Sn = +1.000Sn+2 +2.000e- + log_k 4.84 # + delta_h -8.9 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Sn(OH)Cl(s) +Sn(OH)Cl = +1.000Sn+2 -1.000H+ +1.000Cl- +1.000H2O + log_k -2.42 #30RAN/MUR recalculated in 99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SnSe2(s) +SnSe2 = +1.000Sn+2 -2.000H+ -2.000e- +2.000HSe- + log_k -30.75 # + delta_h 134.6 kJ/mol # + # Enthalpy of formation: -114.9 kJ/mol 05OLI/NOL + + +Cassiterite +SnO2 = +1.000Sn+4 -4.000H+ +2.000H2O + log_k -7.51 # + delta_h 36.47 kJ/mol # + # Enthalpy of formation: -577.63 kJ/mol 89COX/WAG + + +CaSn(OH)6(s) +CaSn(OH)6 = +1.000Ca+2 +1.000Sn+4 -6.000H+ +6.000H2O + log_k 8.49 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sr(SeO4)(s) +Sr(SeO4) = +1.000Sr+2 +1.000SeO4-2 + log_k -4.35 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 kJ/mol # + # Enthalpy of formation: -1132.559 kJ/mol + + +Th(cr) +Th = +1.000Th+4 +4.000e- + log_k 123.44 # + delta_h -769.019 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 03GUI/FAN + + +SrO(cr) +SrO = +1.000Sr+2 -2.000H+ +1.000H2O + log_k 41.98 # + delta_h -244.69 kJ/mol # + # Enthalpy of formation: -592.04 kJ/mol 98CHA + + +Sr(NO3)2:4H2O(s) +Sr(NO3)2:4H2O = +1.000Sr+2 +2.000NO3- +4.000H2O + log_k -0.87 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SrS(s) +SrS = +1.000Sr+2 -1.000H+ +1.000HS- + log_k 14.68 # + delta_h -93.57 kJ/mol # + # Enthalpy of formation: -473.63 kJ/mol 82WAG/EVA + + +SrBr2:6H2O(s) +SrBr2:6H2O = +1.000Sr+2 +2.000Br- +6.000H2O + log_k 2.82 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SrBr2:H2O(s) +SrBr2:H2O = +1.000Sr+2 +2.000Br- +1.000H2O + log_k 8.8 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SrBr2(s) +SrBr2 = +1.000Sr+2 +2.000Br- + log_k 12.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SrCl2:2H2O(s) +SrCl2:2H2O = +1.000Sr+2 +2.000Cl- +2.000H2O + log_k 3.47 # + delta_h -18.72 kJ/mol # + # Enthalpy of formation: -1438 kJ/mol 82WAG/EVA + + +ThO2(mcr) +ThO2 = +1.000Th+4 -4.000H+ +2.000H2O + log_k 2.8 #03NEC/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2(Ox):3H2O(s) +UO2(Ox):3H2O = +1.000UO2+2 +1.000Ox-2 +3.000H2O + log_k -8.93 #05HUM/AND + delta_h -5.15 kJ/mol # + # Enthalpy of formation: -2702 kJ/mol 05HUM/AND + + +Uranophane +Ca(UO2)2(SiO3OH)2:5H2O = +1.000Ca+2 +2.000UO2+2 -6.000H+ +2.000H4(SiO4) +5.000H2O + log_k 9.42 #92NGU/SIL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Soddyite(synt1) +(UO2)2SiO4:2H2O = +2.000UO2+2 -4.000H+ +1.000H4(SiO4) +2.000H2O + log_k 3.9 #97PER/CAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Soddyite(synt2) +(UO2)2SiO4:2H2O = +2.000UO2+2 -4.000H+ +1.000H4(SiO4) +2.000H2O + log_k 6.2 #Estimated according NEA Guidelines + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +(UO2)3(PO4)2(cr) +(UO2)3(PO4)2 = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- + log_k 2.8 # + delta_h -170.9 kJ/mol # + # Enthalpy of formation: -5491.3 kJ/mol 92GRE/FUG + + +Bassetite +Fe(UO2)2(PO4)2 = +1.000Fe+2 +2.000UO2+2 -4.000H+ +2.000H2(PO4)- + log_k -1.07 #65MUT/HIR + delta_h -36.464 kJ/mol # + # Enthalpy of formation: -8996.928 kJ/mol + + +Becquerelite(syn) +Ca(UO2)6O4(OH)6:8H2O = +1.000Ca+2 +6.000UO2+2 -14.000H+ +18.000H2O + log_k 40.5 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Becquerelite(nat) +Ca(UO2)6O4(OH)6:8H2O = +1.000Ca+2 +6.000UO2+2 -14.000H+ +18.000H2O + log_k 29 #97CAS/BRU + delta_h -378.31 kJ/mol # + # Enthalpy of formation: -11423.63 kJ/mol 99FAN/ROD + + +UO4Ba(s) +UO4Ba = +1.000Ba+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k 17.64 # + delta_h -131.66 kJ/mol # + # Enthalpy of formation: -1993.8 kJ/mol 92GRE/FUG + + +CaU2O7:3H2O(cr) +CaU2O7:3H2O = +1.000Ca+2 +2.000UO2+2 -6.000H+ +6.000H2O + log_k 23.4 #05ALT/NEC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +PuO2:2H2O(am) +PuO2:2H2O = +1.000Pu+4 -4.000H+ +4.000H2O + log_k -2.37 #03GUI/FAN + delta_h -58.548 kJ/mol # + # Enthalpy of formation: -1624.667 kJ/mol + + +Pu(OH)4(am) +Pu(OH)4 = +1.000Pu+4 -4.000H+ +4.000H2O + log_k -0.8 #89LEM/GAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pu(cr) +Pu = +1.000Pu+3 +3.000e- + log_k 101.43 # + delta_h -591.79 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 01LEM/FUG + + +U(cr) +U = +1.000U+4 +4.000e- + log_k 92.83 # + delta_h -591.2 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +UO2:2H2O(am) +UO2:2H2O = +1.000U+4 -4.000H+ +4.000H2O + log_k 1.5 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2.25(s) +UO2.25 = +1.000U+4 -4.500H+ -0.500e- +2.250H2O + log_k -1 # + delta_h -106.318 kJ/mol # + # Enthalpy of formation: -1128 kJ/mol 92GRE/FUG + + +UO2.34(beta) +UO2.34 = +1.000U+4 -4.680H+ -0.680e- +2.340H2O + log_k 0.63 # + delta_h -117.127 kJ/mol # + # Enthalpy of formation: -1141 kJ/mol 03GUI/FAN + + +UO2.67(s) +UO2.67 = +1.000U+4 -5.340H+ -1.340e- +2.670H2O + log_k 6.85 # + delta_h -161.823 kJ/mol # + # Enthalpy of formation: -1191.6 kJ/mol 92GRE/FUG + + +Coffinite(am) +U(SiO4) = +1.000U+4 -4.000H+ +1.000H4(SiO4) + log_k -1.5 #Estimation based on NEA Guidelines + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SeU(cr) +SeU = +1.000U+4 -1.000H+ +2.000e- +1.000HSe- + log_k 37.34 # + delta_h -304.9 kJ/mol # + # Enthalpy of formation: -272 kJ/mol 05OLI/NOL + + +UO3Na(s) +UO3Na = +1.000Na+ +1.000UO2+ -2.000H+ +1.000H2O + log_k 8.34 # + delta_h -56.397 kJ/mol # + # Enthalpy of formation: -1494.9 kJ/mol 92GRE/FUG + + +UO4Na3(cr) +UO4Na3 = +3.000Na+ +1.000UO2+ -4.000H+ +2.000H2O + log_k 56.28 # + delta_h -293.807 kJ/mol # + # Enthalpy of formation: -2024 kJ/mol 92GRE/FUG + + +Np(cr) +Np = +1.000Np+3 +3.000e- + log_k 89.85 # + delta_h -527.184 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 01LEM/FUG + + +NpO2OH(am,aged) +NpO2OH = +1.000NpO2+ -1.000H+ +1.000H2O + log_k 4.7 #01LEM/FUG + delta_h -41.111 kJ/mol # + # Enthalpy of formation: -1222.9 kJ/mol 01LEM/FUG + + +NpO2OH(am,fresh) +NpO2OH = +1.000NpO2+ -1.000H+ +1.000H2O + log_k 5.3 #01LEM/FUG + delta_h -41.111 kJ/mol # + # Enthalpy of formation: -1222.9 kJ/mol 01LEM/FUG + + +Np2O5(cr) +Np2O5 = +2.000NpO2+ -2.000H+ +1.000H2O + log_k 3.7 # + delta_h -79.492 kJ/mol # + # Enthalpy of formation: -2162.7 kJ/mol 01LEM/FUG + + +NpO3:H2O(cr) +NpO3:H2O = +1.000NpO2+2 -2.000H+ +2.000H2O + log_k 5.47 #01LEM/FUG + delta_h -52.24 kJ/mol # + # Enthalpy of formation: -1380.153 kJ/mol + + +Sm(cr) +Sm = +1.000Sm+3 +3.000e- + log_k 116.62 # + delta_h -691.199 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 79ROB/HEM + + +Sm2O3(s) +Sm2O3 = +2.000Sm+3 -6.000H+ +3.000H2O + log_k 43.11 # + delta_h -355.039 kJ/mol # + # Enthalpy of formation: -1884.849 kJ/mol + + +SmCl3:6H2O(s) +SmCl3:6H2O = +1.000Sm+3 +3.000Cl- +6.000H2O + log_k 4.8 #96FAL/REA + delta_h -38.311 kJ/mol # + # Enthalpy of formation: -2869.108 kJ/mol + + +SmF3:0.5H2O(s) +SmF3:0.5H2O = +1.000Sm+3 +3.000F- +0.500H2O + log_k -17.5 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SmOHCO3:0.5H2O(cr) +SmOHCO3:0.5H2O = +1.000Sm+3 -1.000H+ +1.000CO3-2 +1.500H2O + log_k -7.31 # + delta_h -51.074 kJ/mol # + # Enthalpy of formation: -1744.1 kJ/mol 05ROR/FUG + + +SmOHCO3(cr) +SmOHCO3 = +1.000Sm+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -10.23 # + delta_h -38.859 kJ/mol # + # Enthalpy of formation: -1613.4 kJ/mol 05ROR/FUG + + +Sm2(SO4)3(s) +Sm2(SO4)3 = +2.000Sm+3 +3.000SO4-2 + log_k -9.8 #95SPA/BRU + delta_h -211.318 kJ/mol # + # Enthalpy of formation: -3899.1 kJ/mol 82WAG/EVA + + +P(cr) +P = +6.000H+ +5.000e- +1.000H2(PO4)- -4.000H2O + log_k 33.04 # + delta_h -159.28 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Cd(SO4):2.67H2O(cr) +Cd(SO4):2.67H2O = +1.000Cd+2 +1.000SO4-2 +2.670H2O + log_k -1.55 # + delta_h -20.126 kJ/mol # + # Enthalpy of formation: -1728.3 kJ/mol 89COX/WAG + + +SmPO4:H2O(cr) +SmPO4:H2O = +1.000Sm+3 -2.000H+ +1.000H2(PO4)- +1.000H2O + log_k -6.67 #97LIU/BYR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SmPO4:H2O(am) +SmPO4:H2O = +1.000Sm+3 -2.000H+ +1.000H2(PO4)- +1.000H2O + log_k -5 #05CET/WOO + delta_h -26.48 kJ/mol # + # Enthalpy of formation: -2253.149 kJ/mol 05CET/WOO + + +Sm(OH)3(am) +Sm(OH)3 = +1.000Sm+3 -3.000H+ +3.000H2O + log_k 17.85 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2(CO3)3Na4(cr) +UO2(CO3)3Na4 = +4.000Na+ +1.000UO2+2 +3.000CO3-2 + log_k -27.18 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Na(TcO4):4H2O(s) +Na(TcO4):4H2O = +1.000Na+ +1.000TcO4- +4.000H2O + log_k 0.79 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +PdS(s) +PdS = -1.000H+ +1.000Pd+2 +1.000HS- + log_k -46.86 # + delta_h 244.293 kJ/mol # + # Enthalpy of formation: -70.71 kJ/mol 74MIL + + +Pd(cr) +Pd = +1.000Pd+2 +2.000e- + log_k -33.03 #43TEM/WAT + delta_h 189.883 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Am(cr) +Am = +1.000Am+3 +3.000e- + log_k 104.89 # + delta_h -616.7 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 95SIL/BID + + +Am(CO3)(OH)(am) +Am(CO3)(OH) = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.000H2O + log_k -6.2 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Am(CO3)(OH)(cr) +Am(CO3)(OH) = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.000H2O + log_k -11.51 # + delta_h -25.26 kJ/mol # + # Enthalpy of formation: -1552.5 kJ/mol 05ROR/FUG + + +Ra(cr) +Ra = +1.000Ra+2 +2.000e- + log_k 98.44 # + delta_h -528.025 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +Ra(NO3)2(s) +Ra(NO3)2 = +1.000Ra+2 +2.000NO3- + log_k -2.21 # + delta_h 49.98 kJ/mol # + # Enthalpy of formation: -991.706 kJ/mol + + +Ra(SO4)(s) +Ra(SO4) = +1.000Ra+2 +1.000SO4-2 + log_k -10.26 #99SCH, 85LAN/RIE + delta_h 38.91 kJ/mol # + # Enthalpy of formation: -1476.275 kJ/mol + + +RaCl2:2H2O(s) +RaCl2:2H2O = +1.000Ra+2 +2.000Cl- +2.000H2O + log_k -0.73 # + delta_h 32.22 kJ/mol # + # Enthalpy of formation: -1466.065 kJ/mol + + +Ho(cr) +Ho = +1.000Ho+3 +3.000e- + log_k 118.31 # + delta_h -707.042 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +HoCl3:6H2O(s) +HoCl3:6H2O = +1.000Ho+3 +3.000Cl- +6.000H2O + log_k 5.39 #95SPA/BRU + delta_h -43.855 kJ/mol # + # Enthalpy of formation: -2879.407 kJ/mol + + +HoF3:0.5H2O(s) +HoF3:0.5H2O = +1.000Ho+3 +3.000F- +0.500H2O + log_k -16.4 #95SPA/BRU + delta_h -149.007 kJ/mol # + # Enthalpy of formation: -1707 kJ/mol 82WAG/EVA + + +Ho(OH)3(s) +Ho(OH)3 = -3.000H+ +1.000Ho+3 +3.000H2O + log_k 15.43 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ho(PO4):xH2O(s) +Ho(PO4) = -2.000H+ +1.000Ho+3 +1.000H2(PO4)- + log_k -4.64 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ho2O3(s) +Ho2O3 = -6.000H+ +2.000Ho+3 +3.000H2O + log_k 47.41 # + delta_h -390.718 kJ/mol # + # Enthalpy of formation: -1880.856 kJ/mol + + +Ho(OH)3(am) +Ho(OH)3 = -3.000H+ +1.000Ho+3 +3.000H2O + log_k 17.48 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +HoPO4:H2O(cr) +HoPO4:H2O = -2.000H+ +1.000Ho+3 +1.000H2(PO4)- +1.000H2O + log_k -5.56 #97LIU/BYR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +AmO2OH(am) +AmO2OH = -1.000H+ +1.000AmO2+ +1.000H2O + log_k 5.3 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ferrosilite +FeSiO3 = +1.000Fe+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 32.71 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pyrrhotite +Fe0.87S = +0.870Fe+2 -1.000H+ +1.000HS- -0.260e- + log_k -5.59 # + delta_h 2.45 kJ/mol # + # Enthalpy of formation: -97.5 kJ/mol 95ROB/HEM + + +Nb2O5(s) +Nb2O5 = +2.000H+ +2.000Nb(OH)6- -7.000H2O + log_k -28.38 #97PEI/NGU + delta_h 52.4 kJ/mol #97PEI/NGU + # Enthalpy of formation: -1902.92 kJ/mol + + +Nb(cr) +Nb = +6.000H+ +1.000Nb(OH)6- +5.000e- -6.000H2O + log_k 41.82 # + delta_h -210.685 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +NaNbO3(s) +NaNbO3 = +1.000Na+ +1.000Nb(OH)6- -3.000H2O + log_k -3.66 # + delta_h 7.504 kJ/mol # + # Enthalpy of formation: -1316.013 kJ/mol + + +Rhodochrosite +Mn(CO3) = +1.000Mn+2 +1.000CO3-2 + log_k -11.13 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + delta_h -5.899 kJ/mol # + # Enthalpy of formation: -890.081 kJ/mol + + +PbI2(cr) +PbI2 = +1.000Pb+2 +2.000I- + log_k -8.05 # + delta_h 62.801 kJ/mol # + # Enthalpy of formation: -175.441 kJ/mol + + +Ba(SeO4)(cr) +Ba(SeO4) = +1.000Ba+2 +1.000SeO4-2 + log_k -7.56 #05OLI/NOL + delta_h 5.7 kJ/mol # + # Enthalpy of formation: -1144 kJ/mol 05OLI/NOL + + +Ho2(CO3)3(cr) +Ho2(CO3)3 = +2.000Ho+3 +3.000CO3-2 + log_k -33.8 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +BaCl2(cr) +BaCl2 = +1.000Ba+2 +2.000Cl- + log_k 2.3 # + delta_h -13.76 kJ/mol # + # Enthalpy of formation: -855.2 kJ/mol 95SIL/BID + + +BaO(cr) +BaO = +1.000Ba+2 -2.000H+ +1.000H2O + log_k 48.07 # + delta_h -272.53 kJ/mol # + # Enthalpy of formation: -548.1 kJ/mol 95SIL/BID + + +C(cr) +C = +6.000H+ +4.000e- +1.000CO3-2 -3.000H2O + log_k -32.15 # + delta_h 182.26 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +S(cr) +S = +8.000H+ +6.000e- +1.000SO4-2 -4.000H2O + log_k -35.84 # + delta_h 233.98 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Si(cr) +Si = +4.000H+ +4.000e- +1.000H4(SiO4) -4.000H2O + log_k 63.19 # + delta_h -317.874 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Cristobalite +SiO2 = +1.000H4(SiO4) -2.000H2O + log_k -3.16 # + delta_h 16.5 kJ/mol # + # Enthalpy of formation: -906.034 kJ/mol 04FAB/SAX + + +H3Cit:H2O(cr) +H3Cit:H2O = +3.000H+ +1.000Cit-3 +1.000H2O + log_k -12.94 #05HUM/AND + delta_h 32.71 kJ/mol # + # Enthalpy of formation: -1838.46 kJ/mol + + +ZrBr4(cr) +ZrBr4 = +4.000Br- +1.000Zr+4 + log_k 38.52 # + delta_h -334.64 kJ/mol # + # Enthalpy of formation: -759.5 kJ/mol 05BRO/CUR + + +ZrI4(cr) +ZrI4 = +4.000I- +1.000Zr+4 + log_k 44.59 # + delta_h -346.72 kJ/mol # + # Enthalpy of formation: -488.9 kJ/mol 05BRO/CUR + + +AmCl6Cs2Na(cr) +AmCl6Cs2Na = +1.000Na+ +2.000Cs+ +1.000Am+3 +6.000Cl- + log_k 12.56 # + delta_h -59.72 kJ/mol # + # Enthalpy of formation: -2315.8 kJ/mol 03GUI/FAN + + +HfO2(am) +HfO2 = -4.000H+ +1.000Hf+4 +2.000H2O + log_k 0.9 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: -1101.7 kJ/mol 98KAR/CHE + + +HfO2(cr) +HfO2 = -4.000H+ +1.000Hf+4 +2.000H2O + log_k -5.6 # + #delta_h kJ/mol # + # Enthalpy of formation: -1117.63 kJ/mol 75KOR/USH + + +Hf(HPO4)2:H2O(s) +Hf(HPO4)2:H2O = -2.000H+ +2.000H2(PO4)- +1.000Hf+4 +1.000H2O + log_k -21.05 #25HEV/KIM recalculated + #delta_h kJ/mol # + # Enthalpy of formation: -3481.6 kJ/mol 97KAR/CHE + + +Sb(cr) +Sb = +3.000H+ +3.000e- +1.000Sb(OH)3 -3.000H2O + log_k -11.67 # + delta_h 83.6 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Valentinite +Sb2O3 = +2.000Sb(OH)3 -3.000H2O + log_k -8.48 #52GAY/GAY in 76BAE/MES + delta_h 18.5 kJ/mol # + # Enthalpy of formation: -708.77 kJ/mol 62MAH in 03ZOT/SHI + + +Stibnite +Sb2S3 = +3.000H+ +3.000HS- +2.000Sb(OH)3 -6.000H2O + log_k -56.03 # + delta_h 269.695 kJ/mol # + # Enthalpy of formation: -151.4 kJ/mol 95ROB/HEM + + +H4Edta(cr) +H4Edta = +4.000H+ +1.000Edta-4 + log_k -27.22 #05HUM/AND + delta_h 55 kJ/mol # + # Enthalpy of formation: -1759.8 kJ/mol + + +Ni(SO4):6H2O(s) +Ni(SO4):6H2O = +1.000Ni+2 +1.000SO4-2 +6.000H2O + log_k -2.25 #05GAM/BUG + delta_h 4.485 kJ/mol #05GAM/BUG + # Enthalpy of formation: -2683.817 kJ/mol + + +Ni(SO4)(cr) +Ni(SO4) = +1.000Ni+2 +1.000SO4-2 + log_k 4.75 #05GAM/BUG + delta_h -91.072 kJ/mol # + # Enthalpy of formation: -873.28 kJ/mol 05GAM/BUG + + +Ni(s) +Ni = +1.000Ni+2 +2.000e- + log_k 8.02 # + delta_h -55.012 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 05GAM/BUG + + +NiI2(s) +NiI2 = +1.000Ni+2 +2.000I- + log_k 9.61 # + delta_h -72.152 kJ/mol # + # Enthalpy of formation: -96.42 kJ/mol 05GAM/BUG + + +NiBr2(s) +NiBr2 = +1.000Ni+2 +2.000Br- + log_k 10.17 # + delta_h -84.332 kJ/mol # + # Enthalpy of formation: -213.5 kJ/mol 05GAM/BUG + + +Ni(BO2)2(s) +Ni(BO2)2 = +1.000Ni+2 +2.000B(OH)4- -4.000H2O + log_k -8.7 #92PEA/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +B2O3(am) +B2O3 = +2.000H+ +2.000B(OH)4- -5.000H2O + log_k -10.63 # + delta_h -6.711 kJ/mol # + # Enthalpy of formation: -1254.371 kJ/mol + + +B(cr) +B = +4.000H+ +3.000e- +1.000B(OH)4- -4.000H2O + log_k 35.93 # + delta_h -201.796 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +CaB4O7(s) +CaB4O7 = +1.000Ca+2 +2.000H+ +4.000B(OH)4- -9.000H2O + log_k -23.44 # + delta_h 9.373 kJ/mol # + # Enthalpy of formation: -3360.367 kJ/mol + + +B2O3(cr) +B2O3 = +2.000H+ +2.000B(OH)4- -5.000H2O + log_k -12.74 # + delta_h 12.418 kJ/mol # + # Enthalpy of formation: -1273.5 kJ/mol 01LEM/FUG + + +CaB2O4(s) +CaB2O4 = +1.000Ca+2 +2.000B(OH)4- -4.000H2O + log_k -2.18 # + delta_h -58.908 kJ/mol # + # Enthalpy of formation: -2031.004 kJ/mol + + +ZnB2O4(s) +ZnB2O4 = +1.000Zn+2 +2.000B(OH)4- -4.000H2O + log_k -10.19 #91BAL/NOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CdB2O4(s) +CdB2O4 = +1.000Cd+2 +2.000B(OH)4- -4.000H2O + log_k -8.64 #91BAL/NOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +PbB2O4(s) +PbB2O4 = +1.000Pb+2 +2.000B(OH)4- -4.000H2O + log_k -10.87 #91BAL/NOR + delta_h 2.761 kJ/mol #91BAL/NOR + # Enthalpy of formation: -1548.753 kJ/mol + + +Na2B4O7(cr) +Na2B4O7 = +2.000Na+ +2.000H+ +4.000B(OH)4- -9.000H2O + log_k -16.06 # + delta_h 2.534 kJ/mol # + # Enthalpy of formation: -3291.208 kJ/mol + + +Na2B4O7:10H2O(s) +Na2B4O7:10H2O = +2.000Na+ +2.000H+ +4.000B(OH)4- +1.000H2O + log_k -24.58 # + delta_h 141.721 kJ/mol # + # Enthalpy of formation: -6288.445 kJ/mol + + +Pb(SeO4)(s) +Pb(SeO4) = +1.000Pb+2 +1.000SeO4-2 + log_k -6.9 #05OLI/NOL + delta_h 4.72 kJ/mol #05OLI/NOL + # Enthalpy of formation: -607.3 kJ/mol + + +Mo(s) +Mo = +8.000H+ +6.000e- +1.000MoO4-2 -4.000H2O + log_k -19.58 # + delta_h 146.32 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +MoO2(s) +MoO2 = +4.000H+ +2.000e- +1.000MoO4-2 -2.000H2O + log_k -29.88 # + delta_h 162.517 kJ/mol # + # Enthalpy of formation: -587.857 kJ/mol + + +MoO3(s) +MoO3 = +2.000H+ +1.000MoO4-2 -1.000H2O + log_k -11.98 # + delta_h 34.001 kJ/mol # + # Enthalpy of formation: -745.171 kJ/mol + + +H2MoO4(s) +H2MoO4 = +2.000H+ +1.000MoO4-2 + log_k -13.17 # + delta_h 48.763 kJ/mol # + # Enthalpy of formation: -1045.763 kJ/mol + + +Mo3O8(s) +Mo3O8 = +8.000H+ +2.000e- +3.000MoO4-2 -4.000H2O + log_k -63.56 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MoS2(s) +MoS2 = +6.000H+ +2.000e- +2.000HS- +1.000MoO4-2 -4.000H2O + log_k -69.91 # + delta_h 385.515 kJ/mol # + # Enthalpy of formation: -271.795 kJ/mol + + +MoS3(s) +MoS3 = +5.000H+ +3.000HS- +1.000MoO4-2 -4.000H2O + log_k -68.07 # + delta_h 354.849 kJ/mol # + # Enthalpy of formation: -257.429 kJ/mol + + +Cs2MoO4(s) +Cs2MoO4 = +2.000Cs+ +1.000MoO4-2 + log_k 2.21 # + delta_h 1.581 kJ/mol # + # Enthalpy of formation: -1514.581 kJ/mol + + +Rb2MoO4(s) +Rb2MoO4 = +1.000MoO4-2 +2.000Rb+ + log_k 3.1 # + delta_h -5.391 kJ/mol # + # Enthalpy of formation: -1493.849 kJ/mol + + +MgMoO4(s) +MgMoO4 = +1.000Mg+2 +1.000MoO4-2 + log_k -0.64 # + delta_h -62.967 kJ/mol # + # Enthalpy of formation: -1401.033 kJ/mol + + +CaMoO4(s) +CaMoO4 = +1.000Ca+2 +1.000MoO4-2 + log_k -7.9 # + delta_h 1.424 kJ/mol # + # Enthalpy of formation: -1541.424 kJ/mol + + +SrMoO4(s) +SrMoO4 = +1.000Sr+2 +1.000MoO4-2 + log_k -6.59 #54RAO in 74OHA/KEN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +BaMoO4(s) +BaMoO4 = +1.000Ba+2 +1.000MoO4-2 + log_k -7.83 # + delta_h 13.822 kJ/mol # + # Enthalpy of formation: -1545.622 kJ/mol + + +PbMoO4(s) +PbMoO4 = +1.000Pb+2 +1.000MoO4-2 + log_k -15.8 # + delta_h 55.795 kJ/mol # + # Enthalpy of formation: -1051.875 kJ/mol + + +FeMoO4(s) +FeMoO4 = +1.000Fe+2 +1.000MoO4-2 + log_k -8.35 # + delta_h -11.534 kJ/mol # + # Enthalpy of formation: -1075.466 kJ/mol + + +As(s) +As = +8.000H+ +5.000e- +1.000AsO4-3 -4.000H2O + log_k -52.59 # + delta_h 255.18 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +As2O5(s) +As2O5 = +6.000H+ +2.000AsO4-3 -3.000H2O + log_k -34.54 # + delta_h 6.08 kJ/mol # + # Enthalpy of formation: -924.87 kJ/mol 92GRE/FUG + + +Claudetite +As2O3 = +10.000H+ +4.000e- +2.000AsO4-3 -5.000H2O + log_k -81.39 # + delta_h 307.369 kJ/mol # + # Enthalpy of formation: -654.499 kJ/mol + + +Orpiment +As2S3 = +13.000H+ +4.000e- +3.000HS- +2.000AsO4-3 -8.000H2O + log_k -127.46 # + delta_h 552.683 kJ/mol # + # Enthalpy of formation: -91.223 kJ/mol + + +Realgar +AsS = +7.000H+ +3.000e- +1.000HS- +1.000AsO4-3 -4.000H2O + log_k -67.06 # + delta_h 310.286 kJ/mol # + # Enthalpy of formation: -71.406 kJ/mol + + +Ca(SeO3):H2O(s) +Ca(SeO3):H2O = +1.000Ca+2 +1.000SeO3-2 +1.000H2O + log_k -6.4 #05OLI/NOL + delta_h -11.19 kJ/mol # + # Enthalpy of formation: -1324.8 kJ/mol 05OLI/NOL + + +Cu(SeO3):2H2O(s) +Cu(SeO3):2H2O = +1.000Cu+2 +1.000SeO3-2 +2.000H2O + log_k -9.5 #Average value from 56CHU and 93SLA/POP in 05OLI/NOL + delta_h -15.32 kJ/mol # + # Enthalpy of formation: -998.6 kJ/mol 05OLI/NOL + + +Fe2(SeO3)3:6H2O(s) +Fe2(SeO3)3:6H2O = +2.000Fe+3 +3.000SeO3-2 +6.000H2O + log_k -41.58 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +HgSeO3(s) +HgSeO3 = +1.000Hg+2 +1.000SeO3-2 + log_k -16.2 #05OLI/NOL + delta_h 36.65 kJ/mol # + # Enthalpy of formation: -373.6 kJ/mol 05OLI/NOL + + +Downeyite +SeO2 = +2.000H+ +1.000SeO3-2 -1.000H2O + log_k -8.15 # + delta_h 4.06 kJ/mol # + # Enthalpy of formation: -225.39 kJ/mol 05OLI/NOL + + +Tc2O7:H2O(s) +Tc2O7:H2O = +2.000H+ +2.000TcO4- + log_k 14.1 # + delta_h -44.654 kJ/mol # + # Enthalpy of formation: -1414.146 kJ/mol 99RAR/RAN + + +Tc2O7(s) +Tc2O7 = +2.000H+ +2.000TcO4- -1.000H2O + log_k 15.31 # + delta_h -46.47 kJ/mol # + # Enthalpy of formation: -1126.5 kJ/mol 99RAR/RAN + + +K(TcO4)(s) +K(TcO4) = +1.000K+ +1.000TcO4- + log_k -2.28 # + delta_h 53.56 kJ/mol # + # Enthalpy of formation: -1035.1 kJ/mol 99RAR/RAN + + +Cu2Se(alfa) +Cu2Se = +2.000Cu+ -1.000H+ +1.000HSe- + log_k -45.89 #01SEB/POT + delta_h 216.94 kJ/mol # + # Enthalpy of formation: -59.3 kJ/mol 05OLI/NOL + + +CuSe(alfa) +CuSe = +1.000Cu+2 -1.000H+ +1.000HSe- + log_k -25.46 # + delta_h 118.7 kJ/mol # + # Enthalpy of formation: -39.5 kJ/mol 05OLI/NOL + + +Tiemannite +HgSe = +1.000Hg+2 -1.000H+ +1.000HSe- + log_k -45.43 # + delta_h 241.521 kJ/mol # + # Enthalpy of formation: -57.011 kJ/mol + + +MnSe(alfa) +MnSe = +1.000Mn+2 -1.000H+ +1.000HSe- + log_k 0.3 # + delta_h -28.579 kJ/mol # + # Enthalpy of formation: -177.921 kJ/mol + + +PdSe(s) +PdSe = -1.000H+ +1.000Pd+2 +1.000HSe- + log_k -49.11 # + delta_h 254.463 kJ/mol # + # Enthalpy of formation: -50.28 kJ/mol 74MIL + + +SnSe(alfa) +SnSe = +1.000Sn+2 -1.000H+ +1.000HSe- + log_k -21.63 # + delta_h 114.9 kJ/mol # + # Enthalpy of formation: -109.5 kJ/mol 05OLI/NOL + + +Se(s) +Se = -1.000H+ -2.000e- +1.000HSe- + log_k -7.62 # + delta_h 14.3 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +Se3U(cr) +Se3U = +1.000UO2+2 +1.000H+ +3.000HSe- -2.000H2O + log_k -18.27 # + delta_h 47.56 kJ/mol # + # Enthalpy of formation: -452 kJ/mol 92GRE/FUG + + +Ag(SeCn)(cr) +Ag(SeCn) = +1.000Ag+ -1.000H+ -2.000e- +1.000Cn- +1.000HSe- + log_k -27.03 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ag2(SeO4)(s) +Ag2(SeO4) = +2.000Ag+ +1.000SeO4-2 + log_k -7.86 #05OLI/NOL + delta_h 30.59 kJ/mol # + # Enthalpy of formation: -422.51 kJ/mol 05OLI/NOL + + +Mg(SeO4):6H2O(s) +Mg(SeO4):6H2O = +1.000Mg+2 +1.000SeO4-2 +6.000H2O + log_k -1.133 #05OLI/NOL + delta_h -4.08 kJ/mol # + # Enthalpy of formation: -2781.4 kJ/mol 05OLI/NOL + + +SeO3(cr) +SeO3 = +2.000H+ +1.000SeO4-2 -1.000H2O + log_k 20.36 # + delta_h -154.57 kJ/mol # + # Enthalpy of formation: -163.1 kJ/mol 05OLI/NOL + + +Zn(SeO4):6H2O(s) +Zn(SeO4):6H2O = +1.000Zn+2 +1.000SeO4-2 +6.000H2O + log_k -1.538 #05OLI/NOL + delta_h -13.33 kJ/mol # + # Enthalpy of formation: -2458.54 kJ/mol 05OLI/NOL + + +Ni(SeO4):6H2O(s) +Ni(SeO4):6H2O = +1.000Ni+2 +1.000SeO4-2 +6.000H2O + log_k -1.381 #05OLI/NOL + delta_h -3.787 kJ/mol # + # Enthalpy of formation: -2369.705 kJ/mol + + +Calcite +CaCO3 = +1.000Ca+2 +1.000CO3-2 + log_k -8.48 #82PLUM/BUS + delta_h -10.62 kJ/mol #82PLUM/BUS + # Enthalpy of formation: -1207.61 kJ/mol + + +Aragonite +CaCO3 = +1.000Ca+2 +1.000CO3-2 + log_k -8.31 # + delta_h -10.454 kJ/mol # + # Enthalpy of formation: -1207.776 kJ/mol 87GAR/PAR + + +Vaterite +CaCO3 = +1.000Ca+2 +1.000CO3-2 + log_k -7.9 # + delta_h -14.93 kJ/mol # + # Enthalpy of formation: -1203.3 kJ/mol 87GAR/PAR + + +Anhydrite +Ca(SO4) = +1.000Ca+2 +1.000SO4-2 + log_k -4.44 # + delta_h -17.94 kJ/mol # + # Enthalpy of formation: -1434.4 kJ/mol 95ROB/HEM + + +Hydroxyapatite +Ca5(OH)(PO4)3 = +5.000Ca+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k 0.35 #84NAN + delta_h -98.575 kJ/mol # + # Enthalpy of formation: -6810.055 kJ/mol + + +Fluorapatite +Ca5F(PO4)3 = +5.000Ca+2 -6.000H+ +1.000F- +3.000H2(PO4)- + log_k -0.91 #74HAG + delta_h -115.603 kJ/mol # + # Enthalpy of formation: -6842.547 kJ/mol + + +Brushite +Ca(HPO4):2H2O = +1.000Ca+2 -1.000H+ +1.000H2(PO4)- +2.000H2O + log_k 0.6 #84NAN + delta_h -7.375 kJ/mol # + # Enthalpy of formation: -2409.885 kJ/mol + + +Ca3(PO4)2(alfa) +Ca3(PO4)2 = +3.000Ca+2 -4.000H+ +2.000H2(PO4)- + log_k 10.22 #84NAN + delta_h -125.3 kJ/mol # + # Enthalpy of formation: -4108.9 kJ/mol + + +Ca2(Pyrophos)(s) +Ca2(Pyrophos) = +2.000Ca+2 +1.000Pyrophos-4 + log_k -15.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca(SO3)(s) +Ca(SO3) = +1.000Ca+2 +1.000SO3-2 + log_k -6.5 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca3(AsO4)2(s) +Ca3(AsO4)2 = +3.000Ca+2 +2.000AsO4-3 + log_k -18.9 # + delta_h -106.866 kJ/mol # + # Enthalpy of formation: -3298.413 kJ/mol + + +Rb(s) +Rb = +1.000e- +1.000Rb+ + log_k 49.76 # + delta_h -251.12 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +Al(PO4)(cr) +Al(PO4) = +1.000Al+3 -2.000H+ +1.000H2(PO4)- + log_k -2.94 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: -1822.8 kJ/mol + + +Berlinite +Al(PO4) = +1.000Al+3 -2.000H+ +1.000H2(PO4)- + log_k -0.57 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca(SeO4):2H2O(s) +Ca(SeO4):2H2O = +1.000Ca+2 +1.000SeO4-2 +2.000H2O + log_k -2.68 #05OLI/NOL + delta_h -9.16 kJ/mol # + # Enthalpy of formation: -1709 kJ/mol 05OLI/NOL + + +Portlandite +Ca(OH)2 = +1.000Ca+2 -2.000H+ +2.000H2O + log_k 22.81 #07BLA/BOU + delta_h -130.107 kJ/mol # + # Enthalpy of formation: -984.553 kJ/mol + + +MgF2(cr) +MgF2 = +1.000Mg+2 +2.000F- + log_k -9.22 #92GRE/FUG + delta_h -13.5 kJ/mol # + # Enthalpy of formation: -1124.2 kJ/mol + + +Mg(HPO4):3H2O(s) +Mg(HPO4):3H2O = +1.000Mg+2 -1.000H+ +1.000H2(PO4)- +3.000H2O + log_k 1.41 #01WEN/MUS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mg3(PO4)2(cr) +Mg3(PO4)2 = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- + log_k 15.82 #68RAC/SOP + delta_h -214.093 kJ/mol # + # Enthalpy of formation: -3792.107 kJ/mol + + +Mg3(PO4)2:8H2O(s) +Mg3(PO4)2:8H2O = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- +8.000H2O + log_k 13.9 #63TAY/FRA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mg3(PO4)2:22H2O(s) +Mg3(PO4)2:22H2O = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- +22.000H2O + log_k 16 #63TAY/FRA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Brucite +Mg(OH)2 = +1.000Mg+2 -2.000H+ +2.000H2O + log_k 17.1 #03ALT/MET + delta_h -114.16 kJ/mol # + # Enthalpy of formation: -924.5 kJ/mol 95ROB/HEM + + +Sr(OH)2(s) +Sr(OH)2 = +1.000Sr+2 -2.000H+ +2.000H2O + log_k 27.51 # + delta_h -153.67 kJ/mol # + # Enthalpy of formation: -968.89 kJ/mol 98CHA + + +Strontianite +Sr(CO3) = +1.000Sr+2 +1.000CO3-2 + log_k -9.27 #84BUS/PLU + delta_h -0.366 kJ/mol # + # Enthalpy of formation: -1225.764 kJ/mol + + +Celestite +Sr(SO4) = +1.000Sr+2 +1.000SO4-2 + log_k -6.62 #06BLA/ING + delta_h -2.451 kJ/mol # + # Enthalpy of formation: -1457.788 kJ/mol + + +SrCl2(s) +SrCl2 = +1.000Sr+2 +2.000Cl- + log_k 8.12 # + delta_h -56.21 kJ/mol # + # Enthalpy of formation: -828.85 kJ/mol 98CHA + + +SrCl2:H2O(s) +SrCl2:H2O = +1.000Sr+2 +2.000Cl- +1.000H2O + log_k 4.91 # + delta_h -34.09 kJ/mol # + # Enthalpy of formation: -1136.8 kJ/mol 82WAG/EVA + + +SrCl2:6H2O(s) +SrCl2:6H2O = +1.000Sr+2 +2.000Cl- +6.000H2O + log_k 1.61 # + delta_h 23.76 kJ/mol # + # Enthalpy of formation: -2623.8 kJ/mol 82WAG/EVA + + +SrF2(cr) +SrF2 = +1.000Sr+2 +2.000F- + log_k -8.54 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sr(HPO4)(s) +Sr(HPO4) = +1.000Sr+2 -1.000H+ +1.000H2(PO4)- + log_k 0.28 #97MAR/SMI + delta_h -19.487 kJ/mol # + # Enthalpy of formation: -1834.012 kJ/mol + + +Sr3(PO4)2(s) +Sr3(PO4)2 = +3.000Sr+2 -4.000H+ +2.000H2(PO4)- + log_k 10.53 #06BLA/ING + delta_h -147.9 kJ/mol # + # Enthalpy of formation: -4110 kJ/mol 97KHA/JEM + + +Sr3(AsO4)2(s) +Sr3(AsO4)2 = +3.000Sr+2 +2.000AsO4-3 + log_k -16.08 # + delta_h -109.493 kJ/mol # + # Enthalpy of formation: -3319.487 kJ/mol + + +Sr(SeO3)(cr) +Sr(SeO3) = +1.000Sr+2 +1.000SeO3-2 + log_k -6.3 #05OLI/NOL + delta_h -6.16 kJ/mol # + # Enthalpy of formation: -1051.9 kJ/mol 05OLI/NOL + + +Sr(NO3)2(cr) +Sr(NO3)2 = +1.000Sr+2 +2.000NO3- + log_k 0.4 # + delta_h 17.76 kJ/mol # + # Enthalpy of formation: -982.36 kJ/mol 92GRE/FUG + + +Sr(NO3)2:2H2O(s) +Sr(NO3)2:2H2O = +1.000Sr+2 +2.000NO3- +2.000H2O + log_k 0.05 #25/08/1994 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Fe(PO4)(cr) +Fe(PO4) = +1.000Fe+3 -2.000H+ +1.000H2(PO4)- + log_k -6.24 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + delta_h -18.6 kJ/mol # + # Enthalpy of formation: -1333 kJ/mol + + +Ferrihydrite(am) +Fe(OH)3 = +1.000Fe+3 -3.000H+ +3.000H2O + log_k 2.54 #63SCH/MIC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Goethite +FeOOH = +1.000Fe+3 -3.000H+ +2.000H2O + log_k 0.39 #63SCH/MIC + delta_h -61.522 kJ/mol # + # Enthalpy of formation: -559.124 kJ/mol + + +Hematite +Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O + log_k -1.02 #05GRI + delta_h -123.679 kJ/mol # + # Enthalpy of formation: -831.811 kJ/mol + + +Siderite +Fe(CO3) = +1.000Fe+2 +1.000CO3-2 + log_k -10.8 #92BRU/WER + delta_h -12.012 kJ/mol # + # Enthalpy of formation: -753.218 kJ/mol + + +Fe(OH)2(cr) +Fe(OH)2 = +1.000Fe+2 -2.000H+ +2.000H2O + log_k 12.76 # + delta_h -99.056 kJ/mol # + # Enthalpy of formation: -574.011 kJ/mol + + +Rhodochrosite(syn) +Mn(CO3) = +1.000Mn+2 +1.000CO3-2 + log_k -10.52 # + delta_h -6.792 kJ/mol # + # Enthalpy of formation: -889.188 kJ/mol 92JOH + + +Alabandite +MnS = +1.000Mn+2 -1.000H+ +1.000HS- + log_k 0.9 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn2(Pyrophos)(s) +Mn2(Pyrophos) = +2.000Mn+2 +1.000Pyrophos-4 + log_k -19.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn(H2SiO4)(s) +Mn(H2SiO4) = +1.000Mn+2 -2.000H+ +1.000H4(SiO4) + log_k 12.44 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn(SeO3):2H2O(cr) +Mn(SeO3):2H2O = +1.000Mn+2 +1.000SeO3-2 +2.000H2O + log_k -7.6 #05OLI/NOL + delta_h -18.92 kJ/mol # + # Enthalpy of formation: -1280.7 kJ/mol 05OLI/NOL + + +Pyrochroite +Mn(OH)2 = +1.000Mn+2 -2.000H+ +2.000H2O + log_k 15.3 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cu3(AsO4)2(s) +Cu3(AsO4)2 = +3.000Cu+2 +2.000AsO4-3 + log_k -34.88 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ba(OH)2:8H2O(cr) +Ba(OH)2:8H2O = +1.000Ba+2 -2.000H+ +10.000H2O + log_k 23.87 # + delta_h -52.509 kJ/mol # + # Enthalpy of formation: -3340.591 kJ/mol + + +Witherite +Ba(CO3) = +1.000Ba+2 +1.000CO3-2 + log_k -8.56 #86BUS/PLU + delta_h 2.941 kJ/mol #86BUS/PLU + # Enthalpy of formation: -1212.971 kJ/mol + + +Barite +Ba(SO4) = +1.000Ba+2 +1.000SO4-2 + log_k -9.97 #85LAN/MEL in 90NOR/PLU + delta_h 26.46 kJ/mol #85LAN/MEL in 90NOR/PLU + # Enthalpy of formation: -1470.6 kJ/mol + + +BaF2(cr) +BaF2 = +1.000Ba+2 +2.000F- + log_k -6.32 # + delta_h 1.631 kJ/mol # + # Enthalpy of formation: -1207.131 kJ/mol + + +Ba(SeO3)(s) +Ba(SeO3) = +1.000Ba+2 +1.000SeO3-2 + log_k -6.5 #05OLI/NOL + delta_h -5.26 kJ/mol # + # Enthalpy of formation: -1036.7 kJ/mol 05OLI/NOL + + +Cd(CO3)(s) +Cd(CO3) = +1.000Cd+2 +1.000CO3-2 + log_k -12.1 #91RAI/FEL + delta_h 1.482 kJ/mol # + # Enthalpy of formation: -752.632 kJ/mol + + +CdS(s) +CdS = +1.000Cd+2 -1.000H+ +1.000HS- + log_k -14.82 #99WAN/TES + delta_h 56.57 kJ/mol # + # Enthalpy of formation: -148.79 kJ/mol 06DEO/WAV + + +Pa(cr) +Pa = +4.000e- +1.000Pa+4 + log_k 98.75 # + delta_h -620 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 85BAR/PAR + + +PaO2(s) +PaO2 = -4.000H+ +1.000Pa+4 +2.000H2O + log_k 0.6 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pa2O5(s) +Pa2O5 = -2.000H+ +2.000PaO2+ +1.000H2O + log_k -4 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Hg2SeO3(s) +Hg2SeO3 = +1.000SeO3-2 +1.000Hg2+2 + log_k -15.2 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Zr(cr) +Zr = +4.000e- +1.000Zr+4 + log_k 92.59 # + delta_h -608.5 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 05BRO/CUR + + +ZrO2(cr) +ZrO2 = -4.000H+ +1.000Zr+4 +2.000H2O + log_k -7 # + delta_h -79.56 kJ/mol # + # Enthalpy of formation: -1100.6 kJ/mol 05BRO/CUR + + +Zr(OH)4(am,fresh) +Zr(OH)4 = -4.000H+ +1.000Zr+4 +4.000H2O + log_k -3.24 #05BRO/CUR + delta_h -89.62 kJ/mol # + # Enthalpy of formation: -1662.2 kJ/mol 05BRO/CUR + + +Zr(OH)4(am,aged) +Zr(OH)4 = -4.000H+ +1.000Zr+4 +4.000H2O + log_k -5.55 #Recalculated from 04EKB/KAL in 05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +ZrSiO4(s) +ZrSiO4 = -4.000H+ +1.000H4(SiO4) +1.000Zr+4 + log_k -14.36 # + delta_h -35.494 kJ/mol # + # Enthalpy of formation: -2034.2 kJ/mol 05BRO/CUR + + +Zr(SO4)2(cr) +Zr(SO4)2 = +2.000SO4-2 +1.000Zr+4 + log_k 1.24 # + delta_h -181.98 kJ/mol # + # Enthalpy of formation: -2245.2 kJ/mol 05BRO/CUR + + +Zr(SO4)2:4H2O(s) +Zr(SO4)2:4H2O = +2.000SO4-2 +1.000Zr+4 +4.000H2O + log_k -7.65 # + delta_h -99.6 kJ/mol # + # Enthalpy of formation: -3470.9 kJ/mol 05BRO/CUR + + +ZrF2(s) +ZrF2 = +2.000e- +2.000F- +1.000Zr+4 + log_k 32.61 # + delta_h -323.2 kJ/mol # + # Enthalpy of formation: -956 kJ/mol 97VIS/COR + + +ZrF3(s) +ZrF3 = +1.000e- +3.000F- +1.000Zr+4 + log_k 2.8 # + delta_h -181.55 kJ/mol # + # Enthalpy of formation: -1433 kJ/mol 97VIS/COR + + +ZrF4(beta) +ZrF4 = +4.000F- +1.000Zr+4 + log_k -27.25 # + delta_h -38.6 kJ/mol # + # Enthalpy of formation: -1911.3 kJ/mol 05BRO/CUR + + +ZrCl(s) +ZrCl = +3.000e- +1.000Cl- +1.000Zr+4 + log_k 69.24 # + delta_h -484.38 kJ/mol # + # Enthalpy of formation: -291.2 kJ/mol 05BRO/CUR + + +ZrCl2(s) +ZrCl2 = +2.000e- +2.000Cl- +1.000Zr+4 + log_k 51.65 # + delta_h -399.86 kJ/mol # + # Enthalpy of formation: -542.8 kJ/mol 05BRO/CUR + + +ZrCl3(s) +ZrCl3 = +1.000e- +3.000Cl- +1.000Zr+4 + log_k 40.72 # + delta_h -349.64 kJ/mol # + # Enthalpy of formation: -760.1 kJ/mol 05BRO/CUR + + +ZrCl4(s) +ZrCl4 = +4.000Cl- +1.000Zr+4 + log_k 28.6 # + delta_h -296.02 kJ/mol # + # Enthalpy of formation: -980.8 kJ/mol 05BRO/CUR + + +Zr(HPO4)2(alfa) +Zr(HPO4)2 = -2.000H+ +2.000H2(PO4)- +1.000Zr+4 + log_k -32.27 # + delta_h -47.5 kJ/mol # + # Enthalpy of formation: -3166.2 kJ/mol 05BRO/CUR + + +Ca2ZrSi3O12(cr) +Ca2ZrSi3O12 = +2.000Ca+2 -12.000H+ -4.000e- +3.000H4(SiO4) +1.000Zr+4 + log_k -68.27 # + delta_h 204.918 kJ/mol # + # Enthalpy of formation: -6283 kJ/mol 05BRO/CUR + + +Ca3ZrSi2O9(cr) +Ca3ZrSi2O9 = +3.000Ca+2 -10.000H+ +2.000H4(SiO4) +1.000Zr+4 +1.000H2O + log_k 47.87 # + delta_h -416.718 kJ/mol # + # Enthalpy of formation: -5029 kJ/mol 05BRO/CUR + + +SrZrSi2O7(cr) +SrZrSi2O7 = +1.000Sr+2 -6.000H+ +2.000H4(SiO4) +1.000Zr+4 -1.000H2O + log_k 5.2 # + delta_h -155.158 kJ/mol # + # Enthalpy of formation: -3640.8 kJ/mol 05BRO/CUR + + +Na2ZrSiO5(cr) +Na2ZrSiO5 = +2.000Na+ -6.000H+ +1.000H4(SiO4) +1.000Zr+4 +1.000H2O + log_k 13.19 # + delta_h -166.204 kJ/mol # + # Enthalpy of formation: -2670 kJ/mol 05BRO/CUR + + +Na2ZrSi2O7(cr) +Na2ZrSi2O7 = +2.000Na+ -6.000H+ +2.000H4(SiO4) +1.000Zr+4 -1.000H2O + log_k 3.74 # + delta_h -119.738 kJ/mol # + # Enthalpy of formation: -3606 kJ/mol 05BRO/CUR + + +Na2ZrSi3O9:2H2O(cr) +Na2ZrSi3O9:2H2O = +2.000Na+ -6.000H+ +3.000H4(SiO4) +1.000Zr+4 -1.000H2O + log_k 15.58 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Na2ZrSi4O11(cr) +Na2ZrSi4O11 = +2.000Na+ -6.000H+ +4.000H4(SiO4) +1.000Zr+4 -5.000H2O + log_k -13.56 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Na2ZrSi6O15:3H2O(cr) +Na2ZrSi6O15:3H2O = +2.000Na+ -6.000H+ +6.000H4(SiO4) +1.000Zr+4 -6.000H2O + log_k 16.46 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Na4Zr2Si3O12(cr) +Na4Zr2Si3O12 = +4.000Na+ -12.000H+ +3.000H4(SiO4) +2.000Zr+4 + log_k 15.51 # + delta_h -276.942 kJ/mol # + # Enthalpy of formation: -6285 kJ/mol 05BRO/CUR + + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = -2.000H+ +2.000H2(PO4)- +1.000Zr+4 +1.000H2O + log_k -27.08 #05BRO/CUR + delta_h -33.43 kJ/mol # + # Enthalpy of formation: -3466.1 kJ/mol 05BRO/CUR + + +Sb2O5(s) +Sb2O5 = +2.000Sb(OH)5 -5.000H2O + log_k -7.4 #48TOU/MOU in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cd3(AsO4)2(s) +Cd3(AsO4)2 = +3.000Cd+2 +2.000AsO4-3 + log_k -32.62 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm(cr) +Cm = +3.000e- +1.000Cm+3 + log_k 104.31 #01KON + delta_h -615 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Cm(OH)3(am) +Cm(OH)3 = -3.000H+ +1.000Cm+3 +3.000H2O + log_k 17.9 #estimated from ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm(OH)3(cr) +Cm(OH)3 = -3.000H+ +1.000Cm+3 +3.000H2O + log_k 15.6 #estimated from ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm2O3(cr) +Cm2O3 = -6.000H+ +2.000Cm+3 +3.000H2O + log_k 53.1 # + delta_h -403.49 kJ/mol # + # Enthalpy of formation: -1684 kJ/mol 01KON + + +CmOHCO3(am) +CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O + log_k -6.12 #estimated in anlogy with Ln(III) and Am(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm2(CO3)3(am) +Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3 + log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cd(OH)2(s) +Cd(OH)2 = +1.000Cd+2 -2.000H+ +2.000H2O + log_k 13.86 #91RAI/FEL + delta_h -87.73 kJ/mol # + # Enthalpy of formation: -559.85 kJ/mol + + +Cm(PO4):xH2O(s) +Cm(PO4) = -2.000H+ +1.000H2(PO4)- +1.000Cm+3 + log_k -4.97 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CmF3(cr) +CmF3 = +3.000F- +1.000Cm+3 + log_k -13.16 # + delta_h -32.036 kJ/mol # + # Enthalpy of formation: -1589.014 kJ/mol estimated by 97SVE/SHO equation + + +CmCl3(cr) +CmCl3 = +3.000Cl- +1.000Cm+3 + log_k 15.07 # + delta_h -141.84 kJ/mol # + # Enthalpy of formation: -974.4 kJ/mol 85BAR/PAR + + +CmOCl(cr) +CmOCl = -2.000H+ +1.000Cl- +1.000Cm+3 +1.000H2O + log_k 9.49 # + delta_h -104.71 kJ/mol # + # Enthalpy of formation: -963.2 kJ/mol 85BAR/PAR + + +Cm(CO3)(OH):0.5H2O(s) +Cm(CO3)(OH):0.5H2O = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.500H2O + log_k -7.78 #estimated by correlation with Ln(III) and An(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm(CO3)(OH)(cr) +Cm(CO3)(OH) = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O + log_k -10.34 #estimated by correlation with Ln(III) and An(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Zn3(AsO4)2(s) +Zn3(AsO4)2 = +3.000Zn+2 +2.000AsO4-3 + log_k -27.45 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ni(SO4):7H2O(s) +Ni(SO4):7H2O = +1.000Ni+2 +1.000SO4-2 +7.000H2O + log_k -2.27 #05GAM/BUG + delta_h 12.167 kJ/mol #05GAM/BUG + # Enthalpy of formation: -2977.329 kJ/mol + + +NiCl2(s) +NiCl2 = +1.000Ni+2 +2.000Cl- + log_k 8.67 # + delta_h -84.272 kJ/mol # + # Enthalpy of formation: -304.9 kJ/mol 05GAM/BUG + + +NiCl2:4H2O(s) +NiCl2:4H2O = +1.000Ni+2 +2.000Cl- +4.000H2O + log_k 3.82 # + delta_h -18.444 kJ/mol #05GAM/BUG + # Enthalpy of formation: -1514.048 kJ/mol + + +NiCl2:6H2O(s) +NiCl2:6H2O = +1.000Ni+2 +2.000Cl- +6.000H2O + log_k 3.04 # + delta_h 0.548 kJ/mol # + # Enthalpy of formation: -2104.7 kJ/mol 05GAM/BUG + + +NiF2(s) +NiF2 = +1.000Ni+2 +2.000F- + log_k -0.18 # + delta_h -68.412 kJ/mol # + # Enthalpy of formation: -657.3 kJ/mol 05GAM/BUG + + +Heazlewoodite +Ni3S2 = +3.000Ni+2 -2.000H+ +2.000e- +2.000HS- + log_k -17.23 # + delta_h 19.564 kJ/mol # + # Enthalpy of formation: -217.2 kJ/mol 05GAM/BUG + + +Vaesite +NiS2 = +1.000Ni+2 -2.000H+ -2.000e- +2.000HS- + log_k -17.97 # + delta_h 40.388 kJ/mol # + # Enthalpy of formation: -128 kJ/mol 05GAM/BUG + + +Polydymite +Ni3S4 = +3.000Ni+2 -4.000H+ -2.000e- +4.000HS- + log_k -39.27 # + delta_h 96.116 kJ/mol # + # Enthalpy of formation: -326.352 kJ/mol 74MIL + + +Ni3(PO4)2(cr) +Ni3(PO4)2 = +3.000Ni+2 -4.000H+ +2.000H2(PO4)- + log_k 10.253 # + delta_h -188.236 kJ/mol # + # Enthalpy of formation: -2582 kJ/mol 89BAE/McK + + +Ni(SeO3):2H2O(cr) +Ni(SeO3):2H2O = +1.000Ni+2 +1.000SeO3-2 +2.000H2O + log_k -5.8 #05OLI/NOL + delta_h -24.502 kJ/mol # + # Enthalpy of formation: -1109.33 kJ/mol 05OLI/NOL + + +Ni(OH)2(s) +Ni(OH)2 = +1.000Ni+2 -2.000H+ +2.000H2O + log_k 11.03 # + delta_h -84.39 kJ/mol # + # Enthalpy of formation: -542.3 kJ/mol 05GAM/BUG + + +Trevorite +Fe2NiO4 = +2.000Fe+3 +1.000Ni+2 -8.000H+ +4.000H2O + log_k 9.4 # + delta_h -214.413 kJ/mol # + # Enthalpy of formation: -1081.173 kJ/mol + + +Cerussite +Pb(CO3) = +1.000Pb+2 +1.000CO3-2 + log_k -13.29 # + delta_h 27.414 kJ/mol # + # Enthalpy of formation: -701.723 kJ/mol + + +Hydrocerussite +Pb3(CO3)2(OH)2 = +3.000Pb+2 -2.000H+ +2.000CO3-2 +2.000H2O + log_k -17.91 # + delta_h -5.16 kJ/mol # + # Enthalpy of formation: -1914.2 kJ/mol 83SAN/BAR + + +Cr(s) +Cr = +8.000H+ +6.000e- +1.000CrO4-2 -4.000H2O + log_k -39.31 # + delta_h 264.3 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +CrO2(cr) +CrO2 = +4.000H+ +2.000e- +1.000CrO4-2 -2.000H2O + log_k -51.68 # + delta_h 290.56 kJ/mol # + # Enthalpy of formation: -597.9 kJ/mol 93BAR, 04CHI + + +CrO3(cr) +CrO3 = +2.000H+ +1.000CrO4-2 -1.000H2O + log_k -3.02 # + delta_h -10.07 kJ/mol # + # Enthalpy of formation: -583.1 kJ/mol 98BAL/NOR, 04CHI + + +Cr(OH)2(cr) +Cr(OH)2 = -2.000H+ +1.000Cr+2 +2.000H2O + log_k 11 #41HUM/STO, 04CHI + delta_h -75.459 kJ/mol # + # Enthalpy of formation: -653.82 kJ/mol + + +CrS(s) +CrS = -1.000H+ +1.000HS- +1.000Cr+2 + log_k 1.66 # + delta_h -38.8 kJ/mol # + # Enthalpy of formation: -135.143 kJ/mol 84PAN + + +CrCl2(cr) +CrCl2 = +2.000Cl- +1.000Cr+2 + log_k 12.73 # + delta_h -103.5 kJ/mol # + # Enthalpy of formation: -388.3 kJ/mol 98BAL/NOR + + +Cr(OH)3(cr) +Cr(OH)3 = -3.000H+ +1.000Cr+3 +3.000H2O + log_k 9.35 #87RAI/SAS, 04CHI + delta_h -115.31 kJ/mol # + # Enthalpy of formation: -982.679 kJ/mol + + +Cr2O3(cr) +Cr2O3 = -6.000H+ +2.000Cr+3 +3.000H2O + log_k 7.75 # + delta_h -198 kJ/mol # + # Enthalpy of formation: -1140.5 kJ/mol 04CHI + + +CrPO4(green) +CrPO4 = -2.000H+ +1.000H2(PO4)- +1.000Cr+3 + log_k -3.06 #51ZHA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CrPO4(purple) +CrPO4 = -2.000H+ +1.000H2(PO4)- +1.000Cr+3 + log_k 2.56 #51ZHA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cr2(SO4)3(s) +Cr2(SO4)3 = +3.000SO4-2 +2.000Cr+3 + log_k 4.38 # + delta_h -277.72 kJ/mol # + # Enthalpy of formation: -2931.3 kJ/mol 91KNA/KUB + + +Cr2S3(s) +Cr2S3 = -3.000H+ +3.000HS- +2.000Cr+3 + log_k 3.26 # + delta_h -195.2 kJ/mol # + # Enthalpy of formation: -334.7 kJ/mol 84PAN + + +CrCl3(cr) +CrCl3 = +3.000Cl- +1.000Cr+3 + log_k 20.19 # + delta_h -197.3 kJ/mol # + # Enthalpy of formation: -544.4 kJ/mol 98BAL/NOR + + +MX80(des) +(Ca0.01Na0.434K0.026)(Si3.612Al0.388)(Al1.608Fe0.184Fe0.038Mg0.228)O10(OH)2 = +0.010Ca+2 +0.228Mg+2 +0.026K+ +0.434Na+ +0.184Fe+3 +0.038Fe+2 +1.996Al+3 -7.552H+ +3.612H4(SiO4) -2.448H2O + log_k 8.35 # + delta_h -215.133 kJ/mol # + # Enthalpy of formation: -5672.84 kJ/mol 07GAI/BLA + + +UO4Li2(s) +UO4Li2 = +2.000Li+ +1.000UO2+2 -4.000H+ +2.000H2O + log_k 27.94 # + delta_h -179.4 kJ/mol # + # Enthalpy of formation: -1968.2 kJ/mol 92GRE/FUG + + +Anglesite +Pb(SO4) = +1.000Pb+2 +1.000SO4-2 + log_k -7.85 # + delta_h 11.55 kJ/mol # + # Enthalpy of formation: -919.97 kJ/mol 89COX/WAG + + +PbF2(s) +PbF2 = +1.000Pb+2 +2.000F- + log_k -7.52 #99LOT/OCH + delta_h 6.53 kJ/mol # + # Enthalpy of formation: -676.31 kJ/mol + + +Galena +PbS = +1.000Pb+2 -1.000H+ +1.000HS- + log_k -14.84 # + delta_h 82.94 kJ/mol # + # Enthalpy of formation: -98.32 kJ/mol 98CHA + + +Pb(HPO4)(s) +Pb(HPO4) = +1.000Pb+2 -1.000H+ +1.000H2(PO4)- + log_k -4.25 #74NRI + delta_h 16.436 kJ/mol # + # Enthalpy of formation: -1318.116 kJ/mol + + +Pb3(PO4)2(s) +Pb3(PO4)2 = +3.000Pb+2 -4.000H+ +2.000H2(PO4)- + log_k -5.26 #74NRI + delta_h -3.548 kJ/mol # + # Enthalpy of formation: -2598.892 kJ/mol + + +Pyromorphite-OH +Pb5(OH)(PO4)3 = +5.000Pb+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k -4.15 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pb2(SiO4)(s) +Pb2(SiO4) = +2.000Pb+2 -4.000H+ +1.000H4(SiO4) + log_k 15.89 # + delta_h -81.474 kJ/mol # + # Enthalpy of formation: -1377.88 kJ/mol 98CHA + + +Pb3(AsO4)2(s) +Pb3(AsO4)2 = +3.000Pb+2 +2.000AsO4-3 + log_k -35.4 #74NAU/RYZ + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pb(SeO3)(s) +Pb(SeO3) = +1.000Pb+2 +1.000SeO3-2 + log_k -12.5 #05OLI/NOL + delta_h 25.84 kJ/mol # + # Enthalpy of formation: -532.08 kJ/mol 05OLI/NOL + + +Pb(cr) +Pb = +1.000Pb+2 +2.000e- + log_k 4.25 # + delta_h 0.92 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Co3(AsO4)2(s) +Co3(AsO4)2 = +3.000Co+2 +2.000AsO4-3 + log_k -27.56 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ag2(CO3)(s) +Ag2(CO3) = +2.000Ag+ +1.000CO3-2 + log_k -11.05 # + delta_h 42.073 kJ/mol # + # Enthalpy of formation: -505.723 kJ/mol + + +AgCl(cr) +AgCl = +1.000Ag+ +1.000Cl- + log_k -9.75 # + delta_h 65.72 kJ/mol # + # Enthalpy of formation: -127.01 kJ/mol 92GRE/FUG + + +AgBr(s) +AgBr = +1.000Ag+ +1.000Br- + log_k -12.29 # + delta_h 84.725 kJ/mol # + # Enthalpy of formation: -100.345 kJ/mol + + +AgI(s) +AgI = +1.000Ag+ +1.000I- + log_k -16.04 # + delta_h 110.764 kJ/mol # + # Enthalpy of formation: -61.754 kJ/mol + + +Acanthite +Ag2S = +2.000Ag+ -1.000H+ +1.000HS- + log_k -36.07 # + delta_h 224.768 kJ/mol # + # Enthalpy of formation: -29.488 kJ/mol + + +Ag2(MoO4)(s) +Ag2(MoO4) = +2.000Ag+ +1.000MoO4-2 + log_k -11.46 # + delta_h 55.354 kJ/mol # + # Enthalpy of formation: -840.774 kJ/mol + + +Ag2(SeO3)(s) +Ag2(SeO3) = +2.000Ag+ +1.000SeO3-2 + log_k -15.8 #05OLI/NOL + delta_h 67.86 kJ/mol # + # Enthalpy of formation: -363.44 kJ/mol 05OLI/NOL + + +Ag(OH)(s) +Ag(OH) = +1.000Ag+ -1.000H+ +1.000H2O + log_k 6.3 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Al(PO4):2H2O(s) +Al(PO4):2H2O = +1.000Al+3 -2.000H+ +1.000H2(PO4)- +2.000H2O + log_k -2.51 #620BRG91.025 ANDRA 21.10.94 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Al2(OH)(PO4)2(s) +Al2(OH)(PO4)2 = +2.000Al+3 -5.000H+ -1.000e- +2.000H2(PO4)- +1.000H2O + log_k -15.88 #620BRG91.025 ANDRA 21.10.94 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Kaolinite +Al2(Si2O5)(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k 6.47 # + delta_h -169.718 kJ/mol # + # Enthalpy of formation: -4115.3 kJ/mol 01FIA/NAV + + +Gibbsite +Al(OH)3 = +1.000Al+3 -3.000H+ +3.000H2O + log_k 7.74 #95POK/HEL + delta_h -102.759 kJ/mol # + # Enthalpy of formation: -1293.131 kJ/mol + + +Cs2(CO3)(s) +Cs2(CO3) = +2.000Cs+ +1.000CO3-2 + log_k 9.9 # + delta_h -55.348 kJ/mol # + # Enthalpy of formation: -1135.882 kJ/mol + + +Cs2(SO4)(s) +Cs2(SO4) = +2.000Cs+ +1.000SO4-2 + log_k 0.58 # + delta_h 17.756 kJ/mol # + # Enthalpy of formation: -1443.096 kJ/mol + + +Romarchite +SnO = +1.000Sn+2 -2.000H+ +1.000H2O + log_k 2.5 #02HUM/BER + delta_h -15.439 kJ/mol # + # Enthalpy of formation: -279.291 kJ/mol + + +Herzenbergite +SnS = +1.000Sn+2 -1.000H+ +1.000HS- + log_k -14.7 #87PEI/FRE recalculated in 02HUM/BER + delta_h 75.951 kJ/mol # + # Enthalpy of formation: -101.152 kJ/mol + + +Sn(OH)4(s) +Sn(OH)4 = +1.000Sn+4 -4.000H+ +4.000H2O + log_k -1.28 #70BAR/KLI in 01SEB/POT + delta_h -2.82 kJ/mol # + # Enthalpy of formation: -1110 kJ/mol 82WAG/EVA + + +SnO2(am) +SnO2 = +1.000Sn+4 -4.000H+ +2.000H2O + log_k -6.81 #02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Berndtite +SnS2 = +1.000Sn+4 -2.000H+ +2.000HS- + log_k -29.31 # + delta_h 147.7 kJ/mol # + # Enthalpy of formation: -149.8 kJ/mol 95ROB/HEM + + +Quartz +SiO2 = +1.000H4(SiO4) -2.000H2O + log_k -3.74 # + delta_h 21.166 kJ/mol # + # Enthalpy of formation: -910.7 kJ/mol 82RIC + + +Pyrite +FeS2 = +1.000Fe+2 -2.000H+ -2.000e- +2.000HS- + log_k -15.79 # + delta_h 45.05 kJ/mol # + # Enthalpy of formation: -167.65 kJ/mol 76RAU in 04CHI + + +MnO2(s) +MnO2 = +1.000Mn+2 -4.000H+ -2.000e- +2.000H2O + log_k 42 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Plattnerite +PbO2 = +1.000Pb+2 -4.000H+ -2.000e- +2.000H2O + log_k 49.6 # + delta_h -296.27 kJ/mol # + # Enthalpy of formation: -274.47 kJ/mol 98CHA + + +UO4Sr(alfa) +UO4Sr = +1.000Sr+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k 19.16 # + delta_h -151.96 kJ/mol # + # Enthalpy of formation: -1989.6 kJ/mol 92GRE/FUG + + +Th(HPO4)2(s) +Th(HPO4)2 = +1.000Th+4 -2.000H+ +2.000H2(PO4)- + log_k -16.11 #Estimated from An(IV) correlations + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Th(OH)4(am) +Th(OH)4 = +1.000Th+4 -4.000H+ +4.000H2O + log_k 8.2 #05ALT/NEC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2(SO4):3H2O(cr) +UO2(SO4):3H2O = +1.000UO2+2 +1.000SO4-2 +3.000H2O + log_k -1.5 #92GRE/FUG + delta_h -34.33 kJ/mol # + # Enthalpy of formation: -2751.5 kJ/mol 92GRE/FUG + + +UO2(SO4):3.5H2O(cr) +UO2(SO4):3.5H2O = +1.000UO2+2 +1.000SO4-2 +3.500H2O + log_k -1.59 # + delta_h -27.145 kJ/mol # + # Enthalpy of formation: -2901.6 kJ/mol 92GRE/FUG + + +UO2(SO3)(cr) +UO2(SO3) = +1.000UO2+2 +1.000SO3-2 + log_k -15.83 # + delta_h 6.45 kJ/mol # + # Enthalpy of formation: -1661 kJ/mol 92GRE/FUG + + +UO2(SO4)(cr) +UO2(SO4) = +1.000UO2+2 +1.000SO4-2 + log_k 1.89 #92GRE/FUG + delta_h -83.2 kJ/mol # + # Enthalpy of formation: -1845.14 kJ/mol 92GRE/FUG + + +(UO2)3(AsO4)2(cr) +(UO2)3(AsO4)2 = +3.000UO2+2 +2.000AsO4-3 + log_k -27.4 # + delta_h -143.88 kJ/mol # + # Enthalpy of formation: -4689.4 kJ/mol 92GRE/FUG + + +(UO2)2(As2O7)(cr) +(UO2)2(As2O7) = +2.000UO2+2 +2.000H+ +2.000AsO4-3 -1.000H2O + log_k -29.01 # + delta_h -102.45 kJ/mol # + # Enthalpy of formation: -3426 kJ/mol 92GRE/FUG + + +(UO2)3(PO4)2:6H2O(s) +(UO2)3(PO4)2:6H2O = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- +6.000H2O + log_k -10.2 # + delta_h -48.78 kJ/mol # + # Enthalpy of formation: -7328.4 kJ/mol 03GUI/FAN + + +UO3(alfa) +UO3 = +1.000UO2+2 -2.000H+ +1.000H2O + log_k 9.52 # + delta_h -92.42 kJ/mol # + # Enthalpy of formation: -1212.41 kJ/mol 03GUI/FAN + + +UO3(beta) +UO3 = +1.000UO2+2 -2.000H+ +1.000H2O + log_k 8.3 # + delta_h -84.53 kJ/mol # + # Enthalpy of formation: -1220.3 kJ/mol 92GRE/FUG + + +UO2(OH)2(beta) +UO2(OH)2 = +1.000UO2+2 -2.000H+ +2.000H2O + log_k 4.93 # + delta_h -56.86 kJ/mol # + # Enthalpy of formation: -1533.8 kJ/mol 92GRE/FUG + + +Schoepite +UO3:2H2O = +1.000UO2+2 -2.000H+ +3.000H2O + log_k 5.96 #91SAN/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Schoepite(desy) +UO3:0.9H2O = +1.000UO2+2 -2.000H+ +1.900H2O + log_k 5 # + delta_h -55.777 kJ/mol # + # Enthalpy of formation: -1506.3 kJ/mol 92GRE/FUG + + +UO2(SO4):2.5H2O(cr) +UO2(SO4):2.5H2O = +1.000UO2+2 +1.000SO4-2 +2.500H2O + log_k -1.59 # + delta_h -35.915 kJ/mol # + # Enthalpy of formation: -2607 kJ/mol 92GRE/FUG + + +(UO2)3(PO4)2:4H2O(cr) +(UO2)3(PO4)2:4H2O = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- +4.000H2O + log_k -14.15 #92SAN/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2(HPO4):4H2O(cr) +UO2(HPO4):4H2O = +1.000UO2+2 -1.000H+ +1.000H2(PO4)- +4.000H2O + log_k -4.64 #92GRE/FUG + delta_h 5.048 kJ/mol # + # Enthalpy of formation: -3469.968 kJ/mol + + +UO4Na2(alfa) +UO4Na2 = +2.000Na+ +1.000UO2+2 -4.000H+ +2.000H2O + log_k 30.03 # + delta_h -173.64 kJ/mol # + # Enthalpy of formation: -1897.7 kJ/mol 92GRE/FUG + + +UO4Ca(cr) +UO4Ca = +1.000Ca+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k 15.93 # + delta_h -131.36 kJ/mol # + # Enthalpy of formation: -2002.3 kJ/mol 92GRE/FUG + + +UO4Mg(cr) +UO4Mg = +1.000Mg+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k 23.23 # + delta_h -200.36 kJ/mol # + # Enthalpy of formation: -1857.3 kJ/mol 92GRE/FUG + + +PuO2(OH)2:H2O(s) +PuO2(OH)2:H2O = +1.000PuO2+2 -2.000H+ +3.000H2O + log_k 5.5 #01LEM/FUG + delta_h -46.718 kJ/mol # + # Enthalpy of formation: -1632.808 kJ/mol + + +PuO2(CO3)(s) +PuO2(CO3) = +1.000PuO2+2 +1.000CO3-2 + log_k -14.65 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +PuO2(OH)(s) +PuO2(OH) = +1.000PuO2+ -1.000H+ +1.000H2O + log_k 5 #01LEM/FUG + delta_h -36.164 kJ/mol # + # Enthalpy of formation: -1159.793 kJ/mol + + +PuO2(s) +PuO2 = +1.000Pu+4 -4.000H+ +2.000H2O + log_k -8.03 # + delta_h -55.755 kJ/mol # + # Enthalpy of formation: -1055.8 kJ/mol 01LEM/FUG + + +PuF4(s) +PuF4 = +1.000Pu+4 +4.000F- + log_k -26.07 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = +1.000Pu+4 -2.000H+ +2.000H2(PO4)- + log_k -16.03 #01LEM/FUG + delta_h -32.718 kJ/mol # + # Enthalpy of formation: -3112.377 kJ/mol + + +Pu2O3(s) +Pu2O3 = +2.000Pu+3 -6.000H+ +3.000H2O + log_k 50.63 # + delta_h -385.07 kJ/mol # + # Enthalpy of formation: -1656 kJ/mol 01LEM/FUG + + +Pu(OH)3(cr) +Pu(OH)3 = +1.000Pu+3 -3.000H+ +3.000H2O + log_k 15.8 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pu(CO3)(OH)(s) +Pu(CO3)(OH) = +1.000Pu+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -5.74 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pu(PO4)(s,hyd) +Pu(PO4) = +1.000Pu+3 -2.000H+ +1.000H2(PO4)- + log_k -5.04 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +U(HPO4)2:4H2O(s) +U(HPO4)2:4H2O = +1.000U+4 -2.000H+ +2.000H2(PO4)- +4.000H2O + log_k -16.07 #92GRE/FUG + delta_h -4.902 kJ/mol # + # Enthalpy of formation: -4334.819 kJ/mol + + +U(OH)2(SO4)(cr) +U(OH)2(SO4) = +1.000U+4 -2.000H+ +1.000SO4-2 +2.000H2O + log_k -3.17 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +US2(cr) +US2 = +1.000U+4 -2.000H+ +2.000HS- + log_k -2.43 # + delta_h -103.4 kJ/mol # + # Enthalpy of formation: -520.4 kJ/mol 92GRE/FUG + + +U(SO4)2(cr) +U(SO4)2 = +1.000U+4 +2.000SO4-2 + log_k -11.68 # + delta_h -100.28 kJ/mol # + # Enthalpy of formation: -2309.6 kJ/mol 92GRE/FUG + + +U(SO4)2:4H2O(cr) +U(SO4)2:4H2O = +1.000U+4 +2.000SO4-2 +4.000H2O + log_k -11.72 # + delta_h -70 kJ/mol # + # Enthalpy of formation: -3483.2 kJ/mol 92GRE/FUG + + +U(SO4)2:8H2O(cr) +U(SO4)2:8H2O = +1.000U+4 +2.000SO4-2 +8.000H2O + log_k -12.77 # + delta_h -33.92 kJ/mol # + # Enthalpy of formation: -4662.6 kJ/mol 92GRE/FUG + + +USe2(beta) +USe2 = +1.000U+4 -2.000H+ +2.000HSe- + log_k 2.82 # + delta_h -135.6 kJ/mol # + # Enthalpy of formation: -427 kJ/mol 92GRE/FUG + + +Uraninite +UO2 = +1.000U+4 -4.000H+ +2.000H2O + log_k -4.85 # + delta_h -77.86 kJ/mol # + # Enthalpy of formation: -1085 kJ/mol 92GRE/FUG + + +Coffinite +U(SiO4) = +1.000U+4 -4.000H+ +1.000H4(SiO4) + log_k -7.8 # + delta_h -61.07 kJ/mol # + # Enthalpy of formation: -1991.326 kJ/mol + + +Rutherfordine +(UO2)(CO3) = +1.000UO2+2 +1.000CO3-2 + log_k -14.76 #03GUI/FAN + delta_h -2.929 kJ/mol # + # Enthalpy of formation: -1691.301 kJ/mol + + +Np(CO3)(OH)(s) +Np(CO3)(OH) = +1.000Np+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -6.06 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Np(OH)3(s) +Np(OH)3 = +1.000Np+3 -3.000H+ +3.000H2O + log_k 18 #80ALL/KIP + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NpO2(s) +NpO2 = +1.000Np+4 -4.000H+ +2.000H2O + log_k -9.75 # + delta_h -53.682 kJ/mol # + # Enthalpy of formation: -1074 kJ/mol 01LEM/FUG + + +NpO2:2H2O(am) +NpO2:2H2O = +1.000Np+4 -4.000H+ +4.000H2O + log_k -0.7 #03GUI/FAN + delta_h -81.156 kJ/mol # + # Enthalpy of formation: -1618.186 kJ/mol + + +Np(HPO4)2(s) +Np(HPO4)2 = +1.000Np+4 -2.000H+ +2.000H2(PO4)- + log_k -16.06 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NpO2(CO3)2Na3(s) +NpO2(CO3)2Na3 = +3.000Na+ +1.000NpO2+ +2.000CO3-2 + log_k -14.22 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NpO2(CO3)Na:3.5H2O(s) +NpO2(CO3)Na:3.5H2O = +1.000Na+ +1.000NpO2+ +1.000CO3-2 +3.500H2O + log_k -11 #03GUI/FAN + delta_h 30.995 kJ/mol # + # Enthalpy of formation: -2925.151 kJ/mol + + +NpO2(CO3)(s) +NpO2(CO3) = +1.000NpO2+2 +1.000CO3-2 + log_k -14.6 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +TcO2(cr) +TcO2 = +1.000TcO(OH)2 -1.000H2O + log_k -9.14 #97NGU/LAN + delta_h -5.69 kJ/mol # + # Enthalpy of formation: -457.8 kJ/mol 99RAR/RAN + + +Eu2(CO3)3:3H2O(s) +Eu2(CO3)3:3H2O = +2.000Eu+3 +3.000CO3-2 +3.000H2O + log_k -35 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sm(OH)3(s) +Sm(OH)3 = +1.000Sm+3 -3.000H+ +3.000H2O + log_k 16.13 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sm2(CO3)3(s) +Sm2(CO3)3 = +2.000Sm+3 +3.000CO3-2 + log_k -34.5 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +U2O7Na2(s) +U2O7Na2 = +2.000Na+ +2.000UO2+2 -6.000H+ +3.000H2O + log_k 22.6 # + delta_h -172.37 kJ/mol # + # Enthalpy of formation: -3203.8 kJ/mol 92GRE/FUG + + +PdBr2(cr) +PdBr2 = +1.000Pd+2 +2.000Br- + log_k -13.31 #89BAE/McK + delta_h 51.263 kJ/mol # + # Enthalpy of formation: -104.2 kJ/mol 89BAE/McK + + +PdCl2(cr) +PdCl2 = +1.000Pd+2 +2.000Cl- + log_k -9.2 # + delta_h 54.423 kJ/mol # + # Enthalpy of formation: -198.7 kJ/mol 82WAG/EVA + + +PdI2(cr) +PdI2 = +1.000Pd+2 +2.000I- + log_k -25.87 # + delta_h 139.923 kJ/mol # + # Enthalpy of formation: -63.6 kJ/mol 89BAE/McK + + +Pd(OH)2(s) +Pd(OH)2 = -2.000H+ +1.000Pd+2 +2.000H2O + log_k -1.61 #70NAB/KAL + delta_h 13.223 kJ/mol # + # Enthalpy of formation: -395 kJ/mol 82WAG/EVA + + +PdO(s) +PdO = -2.000H+ +1.000Pd+2 +1.000H2O + log_k -6.02 # + delta_h -10.547 kJ/mol # + # Enthalpy of formation: -85.4 kJ/mol 82WAG/EVA + + +AmO2(cr) +AmO2 = -4.000H+ +1.000Am+3 -1.000e- +2.000H2O + log_k 34.21 # + delta_h -256.16 kJ/mol # + # Enthalpy of formation: -932.2 kJ/mol 95SIL/BID + + +Am2O3(cr) +Am2O3 = -6.000H+ +2.000Am+3 +3.000H2O + log_k 53.15 # + delta_h -400.49 kJ/mol # + # Enthalpy of formation: -1690.4 kJ/mol 95SIL/BID + + +AmF3(cr) +AmF3 = +1.000Am+3 +3.000F- + log_k -13.4 # + delta_h -28.75 kJ/mol # + # Enthalpy of formation: -1594 kJ/mol 03GUI/FAN + + +AmI3(cr) +AmI3 = +1.000Am+3 +3.000I- + log_k 25.3 # + delta_h -172.04 kJ/mol # + # Enthalpy of formation: -615 kJ/mol 03GUI/FAN + + +AmOCl(cr) +AmOCl = -2.000H+ +1.000Am+3 +1.000Cl- +1.000H2O + log_k 12.26 # + delta_h -119.81 kJ/mol # + # Enthalpy of formation: -949.8 kJ/mol 95SIL/BID + + +AmCl3(cr) +AmCl3 = +1.000Am+3 +3.000Cl- + log_k 15.28 # + delta_h -140.14 kJ/mol # + # Enthalpy of formation: -977.8 kJ/mol 95SIL/BID + + +AmOBr(cr) +AmOBr = -2.000H+ +1.000Am+3 +1.000Br- +1.000H2O + log_k 15.98 # + delta_h -136.94 kJ/mol # + # Enthalpy of formation: -887 kJ/mol 03GUI/FAN + + +AmBr3(cr) +AmBr3 = +1.000Am+3 +3.000Br- + log_k 23.93 # + delta_h -176.93 kJ/mol # + # Enthalpy of formation: -804 kJ/mol 03GUI/FAN + + +Am(CO3)2Na:5H2O(s) +Am(CO3)2Na:5H2O = +1.000Na+ +1.000Am+3 +2.000CO3-2 +5.000H2O + log_k -21 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Am2(CO3)3(cr) +Am2(CO3)3 = +2.000Am+3 +3.000CO3-2 + log_k -33.4 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Am(CO3)(OH):0.5H2O(cr) +Am(CO3)(OH):0.5H2O = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.500H2O + log_k -8.4 #03GUI/FAN + delta_h -37.775 kJ/mol # + # Enthalpy of formation: -1682.9 kJ/mol 03GUI/FAN + + +Am(OH)3(am) +Am(OH)3 = -3.000H+ +1.000Am+3 +3.000H2O + log_k 16.9 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Am(OH)3(cr) +Am(OH)3 = -3.000H+ +1.000Am+3 +3.000H2O + log_k 15.6 #03GUI/FAN, 82SIL, 88STA/KIM + delta_h -120.992 kJ/mol # + # Enthalpy of formation: -1353.2 kJ/mol + + +Am(PO4):xH2O(am) +Am(PO4) = -2.000H+ +1.000Am+3 +1.000H2(PO4)- + log_k -5.23 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ra(OH)2(s) +Ra(OH)2 = -2.000H+ +1.000Ra+2 +2.000H2O + log_k 30.99 # + delta_h -149.763 kJ/mol # + # Enthalpy of formation: -949.923 kJ/mol + + +Ra(CO3)(s) +Ra(CO3) = +1.000Ra+2 +1.000CO3-2 + log_k -8.3 #85LAN/RIE + delta_h 13.39 kJ/mol # + # Enthalpy of formation: -1216.646 kJ/mol + + +Hausmannite +Mn3O4 = +3.000Mn+2 -8.000H+ -2.000e- +4.000H2O + log_k 61.32 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SiO2(am) +SiO2 = +1.000H4(SiO4) -2.000H2O + log_k -2.71 #00GUN/ARN + delta_h 13.522 kJ/mol # + # Enthalpy of formation: -903.056 kJ/mol + + +B(OH)3(cr) +B(OH)3 = +1.000H+ +1.000B(OH)4- -1.000H2O + log_k -9.31 # + delta_h 35.514 kJ/mol # + # Enthalpy of formation: -1094.8 kJ/mol 01LEM/FUG + + +# PMATCH GASES + +H2(g) +H2 = +2.000H+ +2.000e- + log_k 0 # + delta_h 0 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +SO2(g) +SO2 = +4.000H+ +2.000e- +1.000SO4-2 -2.000H2O + log_k -5.32 # + delta_h -40.87 kJ/mol # + # Enthalpy of formation: -296.81 kJ/mol 89COX/WAG + + +Cl2(g) +Cl2 = -2.000e- +2.000Cl- + log_k 45.98 # + delta_h -334.16 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +HCl(g) +HCl = +1.000H+ +1.000Cl- + log_k 6.29 # + delta_h -74.77 kJ/mol # + # Enthalpy of formation: -92.31 kJ/mol 89COX/WAG + + +H2O(g) +H2O = +2.000H+ +2.000e- +0.500O2 + log_k -41.49 # + delta_h 235.759 kJ/mol # + # Enthalpy of formation: -241.826 kJ/mol 89COX/WAG + + +CO(g) +CO = +4.000H+ +2.000e- +1.000CO3-2 -2.000H2O + log_k -14.64 # + delta_h 6.96 kJ/mol # + # Enthalpy of formation: -110.53 kJ/mol 89COX/WAG + + +CH4(g) +CH4 = +10.000H+ +8.000e- +1.000CO3-2 -3.000H2O + log_k -41.05 # + delta_h 257.133 kJ/mol # + # Enthalpy of formation: -74.873 kJ/mol 98CHA + + +CO2(g) +CO2 = +2.000H+ +1.000CO3-2 -1.000H2O + log_k -18.15 # + delta_h 4.11 kJ/mol # + # Enthalpy of formation: -393.51 kJ/mol 89COX/WAG + + +H2S(g) +H2S = +1.000H+ +1.000HS- + log_k -8 # + delta_h 4.3 kJ/mol # + # Enthalpy of formation: -20.6 kJ/mol 89COX/WAG + + +O2(g) +O2 = +1.000O2 + log_k -2.9 # + delta_h -12.134 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + diff --git a/SIT/sit-phreeqc.doc b/SIT/sit-phreeqc.doc new file mode 100644 index 0000000000000000000000000000000000000000..243dcd1d73809e57ae84f207a3ce4ae65cb12944 GIT binary patch literal 45056 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z|DaVMMT+etu4o3qGfY zrq5}w;R{+6`xULM{faKR_Tn zPYXu(bHnLzi z8L@WYqiJ=pc_~l02odgNpTCaXHoTC)kFDq6h|Cgze;_{2BxwUUwt99Bwn*D%6I* zhr)+sU?feo*8IM4#3Nn=FmeImp4d<88%A1?y% z51??K3$#3XR2X^wFNe0QSQb!YANyzFKoS20i3$1mr)0REZsgC<@`t0z;i60#!2vDS z!OJa{@k)c*LX?^zY8n;RORta6hX<``A#!*{ZTaN|jaN9>6e;*4CsE`6V97>WJ4I;S?5UfZH*YL-=YL zMdE~_+EO(v^tY!RxHIx65xZ$OU3OW24C^>bLT_P(4LpTEj5E1-ysKAq`s$_JPto-K z55aq?cpj(jb)>By6wd`j@4yPjV&l?a5MSv+nsi?&s>Af#+IUIES1n#x;U5^{k)wVM ziC@5KfJF0nkPxH(yiq=6)r3$^r~dd4zb4o53rmt1flR9&a6@2oH&I- zO#r`S#jpLC5T^d96l*8`mMMu2zMz5#e8isdo75vRxDayLtGd0t9}%hOvPT;6J` zgv)||5nSFkS_zjs|0=kwO0S2@yD*#K^0Vvha9MBff{Vp1?SaeX^T6X{+dLkN@Y^!{ zO;7wXn)-8k3jgquOXiQ3;z#8Ievwf8u#)xzE8YKcx%gok@exu%pWDV4m&NVCPupJrNH-zK$&(}S*j2Rm8DvT%Y^VefTlk) zlAS#MbN#EYezEO&UEn?U1K1+^gQp<&^W?;C=n8Ql#DNe8LL3NjAjE+X2SOYOaUjHj z5C=jW_}}F~u=PK$tM#wG^y;mKv*Lcf5$pftZ|^NaSVX6=HCSx&dY;$0yzVpuyjFJt zya%un;5~pf0Ph>D1NaEz^*|rsR)E*^+W=nE-vi)P7HsmVdjOBaW!e&m2d?$Q5yls< zYk6~(UEVWbmp200?RRb;-^xj%*j=K%kV zylt{Zw?d+Z>5p+6xGgg6l5K!^h&4um)m;y{Q4Ar6E%5aK|H13x|vXlqMeC-Rz_ z*ND7Eb(BsH8ww!=QTdB+j&jT&+vKeJ`lj8X0d+fH9kMf<}*1% z0Q{^p9mmNS{H(NC2lLud0(dPt0vHK!{AjpifOCPdz&Kz$FabygQUG4>PXtndG=QI- zPXZuU(m_72FcM zD4)j=kC~p9KMHAo!9t0v7TkB?&{XH|6sxf(|2qWbGsk({_OyJaYT!YFD*^{J`RmBM zAH;oM0x3|Bd2xsbha&lV&cUy-r@{XMCgld|TX}sE2p`u?we`tp4p`Hd@-#ggr=iI^}C*S$6+ZbX8zGL-+q24(QPP zVVK~VT4&wOb9A?7(WD}W(aXP@Elh*5YCfNaATg%+-k`-B@M=`{{r^l^*W@ 0 then nd = nd + 1 +9060 next ii +9070 REM sum T +9080 nt = 0 +9090 for ii = 1 to 4 +9100 if instr(lig$(ii),"T") > 0 then nt = nt + 1 +9110 next ii +9120 REM sum [18O] +9130 n18o = 0 +9140 for ii = 1 to 4 +9150 if instr(lig$(ii),"[18O]") > 0 then n18o = n18o + 1 +9160 next ii +9170 REM sum [13C] +9180 n13C = 0 +9190 for ii = 1 to 4 +9200 if instr(lig$(ii),"[13C]") > 0 then n13C = n13C + 1 +9210 next ii +9220 REM sum [14C] +9230 n14C = 0 +9240 for ii = 1 to 4 +9250 if instr(lig$(ii),"[14C]") > 0 then n14C = n14C + 1 +9260 next ii +9270 REM sum [34S] +9280 n34s = 0 +9290 for ii = 1 to 4 +9300 if instr(lig$(ii),"[34S]") > 0 then n34s = n34s + 1 +9310 next ii +9320 printit = 1 +9330 if (nd > 2) then printit = 0 +9340 if (nt > 1) then printit = 0 +9350 if (n18o > 2) then printit = 0 +9360 if (n13c > 2) then printit = 0 +9370 if (n14c > 1) then printit = 0 +9380 if (n34S > 2) then printit = 0 +9390 if (printit = 1) then eqns = eqns + 1 +9400 total_eqns = total_eqns + 1 +9410 return + +10080 REM data "OH","OD","OT","[18O]H","[18O]D","[18O]T" +20080 REM data "HS","DS","TS","H[34S]","D[34S]","T[34S]" +30080 data "SO4","[34S]O4" diff --git a/isotopes/basic/iso3.bas b/isotopes/basic/iso3.bas new file mode 100644 index 00000000..88c6ba4d --- /dev/null +++ b/isotopes/basic/iso3.bas @@ -0,0 +1,44 @@ +10 base_species$ = "Fe(OH)3" +20 base_species_charge$ = "" +30 base_ligand$ = "OH-" +40 prefix$ = "Fe" +50 ligand_charge$ = "-" +60 n1 = 6 +70 dim ligand$(n1) +80 data "OH","OD","OT","[18O]H","[18O]D","[18O]D" +90 restore 80 +100 for i = 1 to n1 +110 read ligand$(i) +120 next i +200 for i = 1 to n1 +210 for j = i to n1 +220 for k = j to n1 +230 if (i = j) and (j = k) then gosub 1000 +240 if (i = j) and not (j = k) then gosub 2000 +250 if not (i = j) and (j = k) then gosub 3000 +260 if not (i = j) and not (j = k) then gosub 3000 +270 next k +280 next j +290 next i +300 end + +1000 REM equation for same +1010 lhs$ = base_species$ + " + 3" + ligand$(i) + ligand_charge$ +1020 rhs$ = prefix$ + "(" + ligand$(i) + ")3" + base_species_charge$ + " + 3" + base_ligand$ +1030 print lhs$ + " = " + rhs$ +1040 return +2000 REM equation for different +2010 lhs$ = base_species$ + " + 2" + ligand$(i) + ligand_charge$ + " + " + ligand$(k) + ligand_charge$ +2020 rhs$ = prefix$ + "(" + ligand$(i) + ")2" + ligand$(k) + base_species_charge$ + " + 3" + base_ligand$ +2030 print lhs$ + " = " + rhs$ +2040 return +3000 REM equation for different +3010 lhs$ = base_species$ + " + " + ligand$(i) + ligand_charge$ + " + 2" + ligand$(j) + ligand_charge$ +3020 rhs$ = prefix$ + ligand$(i) + "(" + ligand$(j) + ")2" + base_species_charge$ + " + 3" + base_ligand$ +3030 print lhs$ + " = " + rhs$ +3040 return +4000 REM equation for different +4010 lhs$ = base_species$ + " + " + ligand$(i) + ligand_charge$ + " + " + ligand$(j) + ligand_charge$ + ligand$(k) + ligand_charge$ +4020 rhs$ = prefix$ + ligand$(i) + ligand$(j) + ligand$(k) + base_species_charge$ + " + 3" + base_ligand$ +4030 print lhs$ + " = " + rhs$ +4040 return diff --git a/isotopes/basic/iso3revised.bas b/isotopes/basic/iso3revised.bas new file mode 100644 index 00000000..7d4231ef --- /dev/null +++ b/isotopes/basic/iso3revised.bas @@ -0,0 +1,91 @@ +10 base_species$ = "Al(OH)3" +20 base_species_charge$ = "" +30 base_ligand$ = "OH-" +40 prefix$ = "Al" +50 ligand_charge$ = "-" +60 n1 = 6 +70 dim ligand$(n1), lig$(4) +80 data "OH","OD","OT","[18O]H","[18O]D","[18O]T" +90 restore 80 +100 for i = 1 to n1 +110 read ligand$(i) +120 next i +180 total_eqns = 0 +190 eqns = 0 +200 for i = 1 to n1 +210 for j = 1 to n1 +220 for k = 1 to n1 +250 gosub 8000 +270 next k +280 next j +290 next i +300 print eqns, total_eqns +310 end + + +8000 REM equation for different +8010 lhs$ = base_species$ +8020 lhs$ = lhs$ + " + " + ligand$(i) + ligand_charge$ +8030 lhs$ = lhs$ + " + " + ligand$(j) + ligand_charge$ +8040 lhs$ = lhs$ + " + " + ligand$(k) + ligand_charge$ +8060 rhs$ = prefix$ +8070 rhs$ = rhs$ + ligand$(i) +8080 rhs$ = rhs$ + ligand$(j) +8090 rhs$ = rhs$ + ligand$(k) +8110 rhs$ = rhs$ + base_species_charge$ +8120 rhs$ = rhs$ + " + 3" + base_ligand$ +8130 lig$(1) = ligand$(i) +8140 lig$(2) = ligand$(j) +8150 lig$(3) = ligand$(k) +8160 lig$(4) = "" +8170 gosub 9000 +8180 if (printit = 1) then print lhs$ + " = " + rhs$ +8190 REM if (printit = 0) then print "# " + lhs$ + " = " + rhs$ +8200 return + + +9000 REM Sum minor isotopes +9020 REM sum D +9030 nd = 0 +9040 for ii = 1 to 4 +9050 if instr(lig$(ii),"D") > 0 then nd = nd + 1 +9060 next ii +9070 REM sum T +9080 nt = 0 +9090 for ii = 1 to 4 +9100 if instr(lig$(ii),"T") > 0 then nt = nt + 1 +9110 next ii +9120 REM sum [18O] +9130 n18o = 0 +9140 for ii = 1 to 4 +9150 if instr(lig$(ii),"[18O]") > 0 then n18o = n18o + 1 +9160 next ii +9170 REM sum [13C] +9180 n13C = 0 +9190 for ii = 1 to 4 +9200 if instr(lig$(ii),"[13C]") > 0 then n13C = n13C + 1 +9210 next ii +9220 REM sum [14C] +9230 n14C = 0 +9240 for ii = 1 to 4 +9250 if instr(lig$(ii),"[14C]") > 0 then n14C = n14C + 1 +9260 next ii +9270 REM sum [34S] +9280 n34s = 0 +9290 for ii = 1 to 4 +9300 if instr(lig$(ii),"[34S]") > 0 then n34s = n34s + 1 +9310 next ii +9320 printit = 1 +9330 if (nd > 2) then printit = 0 +9340 if (nt > 1) then printit = 0 +9350 if (n18o > 2) then printit = 0 +9360 if (n13c > 2) then printit = 0 +9370 if (n14c > 1) then printit = 0 +9380 if (n34S > 2) then printit = 0 +9390 if (printit = 1) then eqns = eqns + 1 +9400 total_eqns = total_eqns + 1 +9410 return + + +10080 data "OH","OD","OT","[18O]H","[18O]D","[18O]T" +20080 data "HS","DS","TS","H[34S]","D[34S]","T[34S]" diff --git a/isotopes/basic/iso4.bas b/isotopes/basic/iso4.bas new file mode 100644 index 00000000..604df197 --- /dev/null +++ b/isotopes/basic/iso4.bas @@ -0,0 +1,135 @@ +10 base_species$ = "Fe(OH)4-" +20 base_species_charge$ = "-" +30 base_ligand$ = "OH-" +40 prefix$ = "Fe" +50 ligand_charge$ = "-" +60 n1 = 6 +70 dim ligand$(n1) +80 data "OH","OD","OT","[18O]H","[18O]D","[18O]T" +90 restore 80 +100 for i = 1 to n1 +110 read ligand$(i) +120 next i +200 for i = 1 to n1 +210 for j = i to n1 +220 for k = j to n1 +230 for l = k to n1 +240 if (i = j) and (j = k) and (k = l) then gosub 1000 +250 if (i = j) and (j = k) and not (k = l) then gosub 2000 +260 if (i = j) and not (j = k) and (k = l) then gosub 3000 +270 if (i = j) and not (j = k) and not (k = l) then gosub 4000 +280 if not (i = j) and (j = k) and (k = l) then gosub 5000 +290 if not (i = j) and (j = k) and not (k = l) then gosub 6000 +300 if not (i = j) and not (j = k) and (k = l) then gosub 7000 +310 if not (i = j) and not (j = k) and not (k = l) then gosub 8000 +320 next l +330 next k +340 next j +350 next i +360 end + +1000 REM equation for different +1010 lhs$ = base_species$ +1020 lhs$ = lhs$ + " + 4" + ligand$(i) + ligand_charge$ +1060 rhs$ = prefix$ +1070 rhs$ = rhs$ + "(" + ligand$(i) + ")4" +1110 rhs$ = rhs$ + base_species_charge$ +1120 rhs$ = rhs$ + " + 4" + base_ligand$ +1130 print lhs$ + " = " + rhs$ +1140 return + +2000 REM equation for different +2010 lhs$ = base_species$ +2020 lhs$ = lhs$ + " + 3" + ligand$(i) + ligand_charge$ +2040 lhs$ = lhs$ + " + " + ligand$(l) + ligand_charge$ +2060 rhs$ = prefix$ +2070 rhs$ = rhs$ + "(" + ligand$(i) + ")3" +2090 rhs$ = rhs$ + ligand$(l) +2110 rhs$ = rhs$ + base_species_charge$ +2120 rhs$ = rhs$ + " + 4" + base_ligand$ +2130 print lhs$ + " = " + rhs$ +2140 return + +3000 REM equation for different +3010 lhs$ = base_species$ +3020 lhs$ = lhs$ + " + 2" + ligand$(i) + ligand_charge$ +3040 lhs$ = lhs$ + " + 2" + ligand$(k) + ligand_charge$ +3060 rhs$ = prefix$ +3070 rhs$ = rhs$ + "(" + ligand$(i) + ")2" +3090 rhs$ = rhs$ + "(" + ligand$(k) + ")2" +3110 rhs$ = rhs$ + base_species_charge$ +3120 rhs$ = rhs$ + " + 4" + base_ligand$ +3130 print lhs$ + " = " + rhs$ +3140 return + +4000 REM equation for different +4010 lhs$ = base_species$ +4020 lhs$ = lhs$ + " + 2" + ligand$(i) + ligand_charge$ +4040 lhs$ = lhs$ + " + " + ligand$(k) + ligand_charge$ +4050 lhs$ = lhs$ + " + " + ligand$(l) + ligand_charge$ +4060 rhs$ = prefix$ +4070 rhs$ = rhs$ + "(" + ligand$(i) + ")2" +4090 rhs$ = rhs$ + ligand$(k) +4100 rhs$ = rhs$ + ligand$(l) +4110 rhs$ = rhs$ + base_species_charge$ +4120 rhs$ = rhs$ + " + 4" + base_ligand$ +4130 print lhs$ + " = " + rhs$ +4140 return + +5000 REM equation for different +5010 lhs$ = base_species$ +5020 lhs$ = lhs$ + " + " + ligand$(i) + ligand_charge$ +5030 lhs$ = lhs$ + " + 3" + ligand$(j) + ligand_charge$ +5060 rhs$ = prefix$ +5070 rhs$ = rhs$ + ligand$(i) +5080 rhs$ = rhs$ + "(" + ligand$(j) + ")3" +5110 rhs$ = rhs$ + base_species_charge$ +5120 rhs$ = rhs$ + " + 4" + base_ligand$ +5130 print lhs$ + " = " + rhs$ +5140 return + +6000 REM equation for different +6010 lhs$ = base_species$ +6020 lhs$ = lhs$ + " + " + ligand$(i) + ligand_charge$ +6030 lhs$ = lhs$ + " + 2" + ligand$(j) + ligand_charge$ +6050 lhs$ = lhs$ + " + " + ligand$(l) + ligand_charge$ +6060 rhs$ = prefix$ +6070 rhs$ = rhs$ + ligand$(i) +6080 rhs$ = rhs$ + "(" + ligand$(j) + ")2" +6100 rhs$ = rhs$ + ligand$(l) +6110 rhs$ = rhs$ + base_species_charge$ +6120 rhs$ = rhs$ + " + 4" + base_ligand$ +6130 print lhs$ + " = " + rhs$ +6140 return + +7000 REM equation for different +7010 lhs$ = base_species$ +7020 lhs$ = lhs$ + " + " + ligand$(i) + ligand_charge$ +7030 lhs$ = lhs$ + " + " + ligand$(j) + ligand_charge$ +7040 lhs$ = lhs$ + " + 2" + ligand$(k) + ligand_charge$ +7060 rhs$ = prefix$ +7070 rhs$ = rhs$ + ligand$(i) +7080 rhs$ = rhs$ + ligand$(j) +7100 rhs$ = rhs$ + "(" + ligand$(k) + ")2" +7110 rhs$ = rhs$ + base_species_charge$ +7120 rhs$ = rhs$ + " + 4" + base_ligand$ +7130 print lhs$ + " = " + rhs$ +7140 return + +8000 REM equation for different +8010 lhs$ = base_species$ +8020 lhs$ = lhs$ + " + " + ligand$(i) + ligand_charge$ +8030 lhs$ = lhs$ + " + " + ligand$(j) + ligand_charge$ +8040 lhs$ = lhs$ + " + " + ligand$(k) + ligand_charge$ +8050 lhs$ = lhs$ + " + " + ligand$(l) + ligand_charge$ +8060 rhs$ = prefix$ +8070 rhs$ = rhs$ + ligand$(i) +8080 rhs$ = rhs$ + ligand$(j) +8090 rhs$ = rhs$ + ligand$(k) +8100 rhs$ = rhs$ + ligand$(l) +8110 rhs$ = rhs$ + base_species_charge$ +8120 rhs$ = rhs$ + " + 4" + base_ligand$ +8130 print lhs$ + " = " + rhs$ +8140 return + + diff --git a/isotopes/basic/iso4revised.bas b/isotopes/basic/iso4revised.bas new file mode 100644 index 00000000..58d27529 --- /dev/null +++ b/isotopes/basic/iso4revised.bas @@ -0,0 +1,91 @@ +10 base_species$ = "Al(OH)4-" +20 base_species_charge$ = "-" +30 base_ligand$ = "OH-" +40 ligand_charge$ = "-" +50 prefix$ = "Al" +60 n1 = 6 +70 dim ligand$(n1), lig$(4) +80 data "OH","OD","OT","[18O]H","[18O]D","[18O]T" +90 restore 80 +100 for i = 1 to n1 +110 read ligand$(i) +120 next i +180 total_eqns = 0 +190 eqns = 0 +200 for i = 1 to n1 +210 for j = 1 to n1 +220 for k = 1 to n1 +230 for l = 1 to n1 +250 gosub 8000 +320 next l +330 next k +340 next j +350 next i +360 print eqns, total_eqns +370 end + +8000 REM equation for different +8010 lhs$ = base_species$ +8020 lhs$ = lhs$ + " + " + ligand$(i) + ligand_charge$ +8030 lhs$ = lhs$ + " + " + ligand$(j) + ligand_charge$ +8040 lhs$ = lhs$ + " + " + ligand$(k) + ligand_charge$ +8050 lhs$ = lhs$ + " + " + ligand$(l) + ligand_charge$ +8060 rhs$ = prefix$ +8070 rhs$ = rhs$ + ligand$(i) +8080 rhs$ = rhs$ + ligand$(j) +8090 rhs$ = rhs$ + ligand$(k) +8100 rhs$ = rhs$ + ligand$(l) +8110 rhs$ = rhs$ + base_species_charge$ +8120 rhs$ = rhs$ + " + 4" + base_ligand$ +8130 lig$(1) = ligand$(i) +8140 lig$(2) = ligand$(j) +8150 lig$(3) = ligand$(k) +8160 lig$(4) = ligand$(l) +8170 gosub 9000 +8180 if (printit = 1) then print lhs$ + " = " + rhs$ +8190 REM if (printit = 0) then print "# " + lhs$ + " = " + rhs$ +8200 return + +9000 REM Sum minor isotopes +9020 REM sum D +9030 nd = 0 +9040 for ii = 1 to 4 +9050 if instr(lig$(ii),"D") > 0 then nd = nd + 1 +9060 next ii +9070 REM sum T +9080 nt = 0 +9090 for ii = 1 to 4 +9100 if instr(lig$(ii),"T") > 0 then nt = nt + 1 +9110 next ii +9120 REM sum [18O] +9130 n18o = 0 +9140 for ii = 1 to 4 +9150 if instr(lig$(ii),"[18O]") > 0 then n18o = n18o + 1 +9160 next ii +9170 REM sum [13C] +9180 n13C = 0 +9190 for ii = 1 to 4 +9200 if instr(lig$(ii),"[13C]") > 0 then n13C = n13C + 1 +9210 next ii +9220 REM sum [14C] +9230 n14C = 0 +9240 for ii = 1 to 4 +9250 if instr(lig$(ii),"[14C]") > 0 then n14C = n14C + 1 +9260 next ii +9270 REM sum [34S] +9280 n34s = 0 +9290 for ii = 1 to 4 +9300 if instr(lig$(ii),"[34S]") > 0 then n34s = n34s + 1 +9310 next ii +9320 printit = 1 +9330 if (nd > 2) then printit = 0 +9340 if (nt > 1) then printit = 0 +9350 if (n18o > 2) then printit = 0 +9360 if (n13c > 2) then printit = 0 +9370 if (n14c > 1) then printit = 0 +9380 if (n34S > 2) then printit = 0 +9390 if (printit = 1) then eqns = eqns + 1 +9400 total_eqns = total_eqns + 1 +9410 return + + diff --git a/isotopes/newiso.dat b/isotopes/newiso.dat new file mode 100644 index 00000000..3b88d518 --- /dev/null +++ b/isotopes/newiso.dat @@ -0,0 +1,7227 @@ +SOLUTION_MASTER_SPECIES +E e- 0 0 0.0 +H H3O+ -1 H 1.008 +H(0) H2 0 H +H(1) H3O+ -1 H +O H2O 0 O 16.00 +O(0) O2 0 O +O(-2) H2O 0 O +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0.0 Fe 55.847 +Fe(+2) Fe+2 0.0 Fe +Fe(+3) Fe+3 -2.0 Fe +Al Al+3 0.0 Al 26.9815 +Si H4SiO4 0.0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO2 0 HCO3 12.0111 +C(4) CO2 0 HCO3 +C(-4) CH4 0 CH4 +S SO4-2 0 S 31.972 +S(6) SO4-2 0 SO4 +S(-2) HS- 1 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N +P PO4-3 2.0 P 30.9738 +F F- 0.0 F 18.9984 +Br Br- 0.0 Br 79.904 + +SOLUTION_SPECIES +H3O+ = H3O+ + log_k 0.000 + -gamma 9.0000 0.0000 + +e- = e- + log_k 0.000 + +H2O = H2O + log_k 0.000 + +Ca+2 = Ca+2 + log_k 0.000 + -gamma 5.0000 0.1650 + +Mg+2 = Mg+2 + log_k 0.000 + -gamma 5.5000 0.2000 + +Na+ = Na+ + log_k 0.000 + -gamma 4.0000 0.0750 + +K+ = K+ + log_k 0.000 + -gamma 3.5000 0.0150 + +Fe+2 = Fe+2 + log_k 0.000 + -gamma 6.0000 0.0000 + +Al+3 = Al+3 + log_k 0.000 + -gamma 9.0000 0.0000 + +H4SiO4 = H4SiO4 + log_k 0.000 + +Cl- = Cl- + log_k 0.000 + -gamma 3.5000 0.0150 + +SO4-2 = SO4-2 + log_k 0.000 + -gamma 5.0000 -0.0400 + +NO3- = NO3- + log_k 0.000 + -gamma 3.0000 0.0000 + +PO4-3 = PO4-3 + log_k 0.000 + -gamma 4.0000 0.0000 + +F- = F- + log_k 0.000 + -gamma 3.5000 0.0000 + +Br- = Br- + log_k 0.000 + -gamma 3.0000 0.0000 + +2H2O = OH- + H3O+ + log_k -14.000 + delta_h 13.362 kcal + -analytic -283.971 -0.05069842 13323.0 102.24447 -1119669.0 + -gamma 3.5000 0.0000 + +6 H2O = O2 + 4 H3O+ + 4 e- + log_k -86.08 + delta_h 134.79 kcal + +2 H3O+ + 2 e- = H2 + 2H2O + log_k -3.15 + delta_h -1.759 kcal + +CO2 + 2H2O = HCO3- + H3O+ + log_k -6.352 + delta_h 2.177 kcal + -analytic -356.3094 -0.06092 21834.37 126.8339 -1684915 + +CO2 + 3H2O = CO3-2 + 2H3O+ + log_k -16.681 + delta_h 5.738 kcal + -analytic -464.1965 -0.09344813 26986.16 165.75951 -2248628.9 + +CO3-2 + 10 H3O+ + 8 e- = CH4 + 13 H2O + log_k 41.071 + delta_h -61.039 kcal + +SO4-2 + H3O+ = HSO4- + H2O + log_k 1.988 + delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 0.0 + +SO4-2 + 9 H3O+ + 8 e- = HS- + 13 H2O + log_k 33.65 + delta_h -60.140 kcal + -gamma 3.5000 0.0000 + +HS- + H2O = S-2 + H3O+ + log_k -12.918 + delta_h 12.1 kcal + -gamma 5.0000 0.0000 + +HS- + H3O+ = H2S + H2O + log_k 6.994 + delta_h -5.300 kcal + -analytic -11.17 0.02386 3279.0 + +NO3- + 2 H3O+ + 2 e- = NO2- + 3H2O + log_k 28.570 + delta_h -43.760 kcal + -gamma 3.0000 0.0000 + +2 NO3- + 12 H3O+ + 10e- = N2 + 18 H2O + log_k 207.080 + delta_h -312.130 kcal + +NH4+ + H2O = NH3 + H3O+ + log_k -9.252 + delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + +NO3- + 10 H3O+ + 8 e- = NH4+ + 13 H2O + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5000 0.0000 + +NH4+ + SO4-2 = NH4SO4- + log_k 1.11 + +PO4-3 + H3O+ = HPO4-2 + H2O + log_k 12.346 + delta_h -3.530 kcal + -gamma 4.0000 0.0000 + +PO4-3 + 2 H3O+ = H2PO4- + 2H2O + log_k 19.553 + delta_h -4.520 kcal + -gamma 4.5000 0.0000 + +H3O+ + F- = HF + H2O + log_k 3.18 + delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + +H3O+ + 2 F- = HF2- + H2O + log_k 3.760 + delta_h 4.550 kcal + +Ca+2 + OH- = CaOH+ + log_k -12.780 + +Ca+2 + CO3-2 = CaCO3 + log_k 3.224 + delta_h 3.545 kcal + -analytic -1228.732 -0.299440 35512.75 485.818 + +#Ca+2 + HCO3- = CaHCO3+ +Ca+2 + CO3-2 + H3O+ = CaHCO3+ + H2O + log_k 11.435 + delta_h -0.871 kcal + -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -gamma 5.4000 0.0000 + +Ca+2 + SO4-2 = CaSO4 + log_k 2.300 + delta_h 1.650 kcal + +Ca+2 + HSO4- = CaHSO4+ + log_k 1.08 + +Ca+2 + PO4-3 = CaPO4- + log_k 6.459 + delta_h 3.100 kcal + +Ca+2 + HPO4-2 = CaHPO4 + log_k 2.739 + delta_h 3.3 kcal + +Ca+2 + H2PO4- = CaH2PO4+ + log_k 1.408 + delta_h 3.4 kcal + +Ca+2 + F- = CaF+ + log_k 0.940 + delta_h 4.120 kcal + +Mg+2 + OH- = MgOH+ + log_k -11.440 + delta_h 15.952 kcal + +Mg+2 + CO3-2 = MgCO3 + log_k 2.98 + delta_h 2.713 kcal + -analytic 0.9910 0.00667 + +Mg+2 + H3O+ + CO3-2 = MgHCO3+ + H2O + log_k 11.399 + delta_h -2.771 kcal + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + +Mg+2 + SO4-2 = MgSO4 + log_k 2.370 + delta_h 4.550 kcal + +Mg+2 + PO4-3 = MgPO4- + log_k 6.589 + delta_h 3.100 kcal + +Mg+2 + HPO4-2 = MgHPO4 + log_k 2.87 + delta_h 3.3 kcal + +Mg+2 + H2PO4- = MgH2PO4+ + log_k 1.513 + delta_h 3.4 kcal + +Mg+2 + F- = MgF+ + log_k 1.820 + delta_h 3.200 kcal + +Na+ + OH- = NaOH + log_k -14.180 + +Na+ + CO3-2 = NaCO3- + log_k 1.270 + delta_h 8.910 kcal + +Na+ + HCO3- = NaHCO3 + log_k -0.25 + +Na+ + SO4-2 = NaSO4- + log_k 0.700 + delta_h 1.120 kcal + +Na+ + HPO4-2 = NaHPO4- + log_k 0.29 + +Na+ + F- = NaF + log_k -0.240 + +K+ + OH- = KOH + log_k -14.460 + +K+ + SO4-2 = KSO4- + log_k 0.850 + delta_h 2.250 kcal + -analytic 3.106 0.0 -673.6 + +K+ + HPO4-2 = KHPO4- + log_k 0.29 + +Fe+2 + 2H2O = FeOH+ + H3O+ + log_k -9.500 + delta_h 13.200 kcal + +Fe+2 + Cl- = FeCl+ + log_k 0.140 + +Fe+2 + CO3-2 = FeCO3 + log_k 4.380 + +Fe+2 + HCO3- = FeHCO3+ + log_k 2.0 + +Fe+2 + SO4-2 = FeSO4 + log_k 2.250 + delta_h 3.230 kcal + +Fe+2 + HSO4- = FeHSO4+ + log_k 1.08 + +Fe+2 + 2HS- = Fe(HS)2 + log_k 8.95 + +Fe+2 + 3HS- = Fe(HS)3- + log_k 10.987 + +Fe+2 + HPO4-2 = FeHPO4 + log_k 3.6 + +Fe+2 + H2PO4- = FeH2PO4+ + log_k 2.7 + +Fe+2 + F- = FeF+ + log_k 1.000 + +Fe+2 = Fe+3 + e- + log_k -13.020 + delta_h 9.680 kcal + -gamma 9.0000 0.0000 + +Fe+3 + 2H2O = FeOH+2 + H3O+ + log_k -2.19 + delta_h 10.4 kcal + +Fe+3 + 4H2O = Fe(OH)2+ + 2 H3O+ + log_k -5.67 + delta_h 17.1 kcal + +Fe+3 + 6 H2O = Fe(OH)3 + 3 H3O+ + log_k -12.56 + delta_h 24.8 kcal + +Fe+3 + 8 H2O = Fe(OH)4- + 4 H3O+ + log_k -21.6 + delta_h 31.9 kcal + +2 Fe+3 + 4 H2O = Fe2(OH)2+4 + 2 H3O+ + log_k -2.95 + delta_h 13.5 kcal + +3 Fe+3 + 8 H2O = Fe3(OH)4+5 + 4 H3O+ + log_k -6.3 + delta_h 14.3 kcal + +Fe+3 + Cl- = FeCl+2 + log_k 1.48 + delta_h 5.6 kcal + +Fe+3 + 2 Cl- = FeCl2+ + log_k 2.13 + +Fe+3 + 3 Cl- = FeCl3 + log_k 1.13 + +Fe+3 + SO4-2 = FeSO4+ + log_k 4.04 + delta_h 3.91 kcal + +Fe+3 + HSO4- = FeHSO4+2 + log_k 2.48 + +Fe+3 + 2 SO4-2 = Fe(SO4)2- + log_k 5.38 + delta_h 4.60 kcal + +Fe+3 + HPO4-2 = FeHPO4+ + log_k 5.43 + delta_h 5.76 kcal + +Fe+3 + H2PO4- = FeH2PO4+2 + log_k 5.43 + +Fe+3 + F- = FeF+2 + log_k 6.2 + delta_h 2.7 kcal + +Fe+3 + 2 F- = FeF2+ + log_k 10.8 + delta_h 4.8 kcal + +Fe+3 + 3 F- = FeF3 + log_k 14.0 + delta_h 5.4 kcal + +Al+3 + 2H2O = AlOH+2 + H3O+ + log_k -5.00 + delta_h 11.49 kcal + -analytic -38.253 0.0 -656.27 14.327 + +Al+3 + 4 H2O = Al(OH)2+ + 2 H3O+ + log_k -10.1 + delta_h 26.90 kcal + -analytic 88.500 0.0 -9391.6 -27.121 + +Al+3 + 6 H2O = Al(OH)3 + 3 H3O+ + log_k -16.9 + delta_h 39.89 kcal + -analytic 226.374 0.0 -18247.8 -73.597 + +Al+3 + 8 H2O = Al(OH)4- + 4 H3O+ + log_k -22.7 + delta_h 42.30 kcal + -analytic 51.578 0.0 -11168.9 -14.865 + +Al+3 + SO4-2 = AlSO4+ + log_k 3.5 + delta_h 2.29 kcal + +Al+3 + 2SO4-2 = Al(SO4)2- + log_k 5.0 + delta_h 3.11 kcal + +Al+3 + HSO4- = AlHSO4+2 + log_k 0.46 + +Al+3 + F- = AlF+2 + log_k 7.000 + delta_h 1.060 kcal + +Al+3 + 2 F- = AlF2+ + log_k 12.700 + delta_h 1.980 kcal + +Al+3 + 3 F- = AlF3 + log_k 16.800 + delta_h 2.160 kcal + +Al+3 + 4 F- = AlF4- + log_k 19.400 + delta_h 2.200 kcal + +Al+3 + 5 F- = AlF5-2 + log_k 20.600 + delta_h 1.840 kcal + +Al+3 + 6 F- = AlF6-3 + log_k 20.600 + delta_h -1.670 kcal + +H4SiO4 + H2O = H3SiO4- + H3O+ + log_k -9.83 + delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + +H4SiO4 + 2H2O= H2SiO4-2 + 2 H3O+ + log_k -23.0 + delta_h 17.6 kcal + -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + +H4SiO4 + 4 H3O+ + 6 F- = SiF6-2 + 8 H2O + log_k 30.180 + delta_h -16.260 kcal +PHASES +Calcite + CaCO3 = CO3-2 + Ca+2 + log_k -8.480 + delta_h -2.297 kcal + -analytic -171.9065 -0.077993 2839.319 71.595 + +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.090 + delta_h -9.436 kcal + +Siderite + FeCO3 = Fe+2 + CO3-2 + log_k -10.890 + delta_h -2.480 kcal + +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.580 + delta_h -0.109 kcal + -analytic 68.2401 0.0 -3221.51 -25.0627 + +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.360 + delta_h -1.710 kcal + -analytic 197.52 0.0 -8669.8 -69.835 + +Hydroxyapatite + Ca5(PO4)3OH + 4 H3O+ = 5H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.421 + delta_h -36.155 kcal + +Fluorite + CaF2 = Ca+2 + 2 F- + log_k -10.600 + delta_h 4.690 kcal + -analytic 66.348 0.0 -4298.2 -25.271 + +SiO2(a) + SiO2 + 2 H2O = H4SiO4 + log_k -2.710 + delta_h 3.340 kcal + -analytic -0.26 0.0 -731.0 + +Chalcedony + SiO2 + 2 H2O = H4SiO4 + log_k -3.550 + delta_h 4.720 kcal + -analytic -0.09 0.0 -1032.0 + +Quartz + SiO2 + 2 H2O = H4SiO4 + log_k -3.980 + delta_h 5.990 kcal + -analytic 0.41 0.0 -1309.0 + +Gibbsite + Al(OH)3 + 3 H3O+ = Al+3 + 6 H2O + log_k 8.110 + delta_h -22.800 kcal + +Al(OH)3(a) + Al(OH)3 + 3 H3O+ = Al+3 + 6 H2O + log_k 10.800 + delta_h -26.500 kcal + +Kaolinite + Al2Si2O5(OH)4 + 6 H3O+ = 7H2O + 2 H4SiO4 + 2 Al+3 + log_k 7.435 + delta_h -35.300 kcal + +Albite + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + log_k -18.002 + delta_h 25.896 kcal + +Anorthite + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + log_k -19.714 + delta_h 11.580 kcal + +K-feldspar + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + log_k -20.573 + delta_h 30.820 kcal + +K-mica + KAl3Si3O10(OH)2 + 10 H3O+ = K+ + 3 Al+3 + 3 H4SiO4 + 10H2O + log_k 12.703 + delta_h -59.376 kcal + +Chlorite(14A) + Mg5Al2Si3O10(OH)8 + 16 H3O+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 22H2O + log_k 68.38 + delta_h -151.494 kcal + +Ca-Montmorillonite + Ca0.165Al2.33Si3.67O10(OH)2 + 14 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H3O+ + log_k -45.027 + delta_h 58.373 kcal + +Talc + Mg3Si4O10(OH)2 + 4 H2O + 6 H3O+ = 3 Mg+2 + 4 H4SiO4 + 6H2O + log_k 21.399 + delta_h -46.352 kcal + +Illite + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 12.4H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H3O+ + log_k -40.267 + delta_h 54.684 kcal + +Chrysotile + Mg3Si2O5(OH)4 + 6 H3O+ = 7H2O + 2 H4SiO4 + 3 Mg+2 + log_k 32.200 + delta_h -46.800 kcal + -analytic 13.248 0.0 10217.1 -6.1894 + +Sepiolite + Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + 4H2O + log_k 15.760 + delta_h -10.700 kcal + +Sepiolite(d) + Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + 4H2O + log_k 18.660 + +Hematite + Fe2O3 + 6 H3O+ = 2 Fe+3 + 9 H2O + log_k -4.008 + delta_h -30.845 kcal + +Goethite + FeOOH + 3 H3O+ = Fe+3 + 5 H2O + log_k -1.000 + delta_h -14.48 kcal + +Fe(OH)3(a) + Fe(OH)3 + 3 H3O+ = Fe+3 + 6 H2O + log_k 4.891 + +Pyrite + FeS2 + 2H3O+ + 2e- = Fe+2 + 2HS- + 2H2O + log_k -18.479 + delta_h 11.300 kcal + +FeS(ppt) + FeS + H3O+ = Fe+2 + HS- + H2O + log_k -3.915 + +Mackinawite + FeS + H3O+ = Fe+2 + HS- + H2O + log_k -4.648 + +Sulfur + S + 2 H3O+ + 2e- = H2S + 2H2O + log_k 4.882 + delta_h -9.5 kcal + +Vivianite + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + log_k -36.000 + +Halite + NaCl = Na+ + Cl- + log_k 1.582 + delta_h 0.918 kcal + +CO2(g) + CO2(g) = CO2 + log_k -1.468 + delta_h -4.776 kcal + -analytic 108.3865 0.01985076 -6919.53 -40.45154 669365.0 + +O2(g) + O2 = O2 + log_k -2.960 + delta_h -1.844 kcal + +H2(g) + H2 = H2 + log_k -3.150 + delta_h -1.759 kcal + +H2O(g) + H2O = H2O + log_k 1.51 + delta_h -44.03 kJ + +N2(g) + N2 = N2 + log_k -3.260 + delta_h -1.358 kcal + +H2S(g) + H2S = H2S + log_k -0.997 + delta_h -4.570 kcal + +CH4(g) + CH4 = CH4 + log_k -2.860 + delta_h -3.373 kcal + +NH3(g) + NH3 = NH3 + log_k 1.770 + delta_h -8.170 kcal + +Melanterite + FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 + log_k -2.209 + delta_h 4.910 kcal + -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + +Alunite + KAl3(SO4)2(OH)6 + 6 H3O+ = K+ + 3 Al+3 + 2 SO4-2 + 12H2O + log_k -1.400 + delta_h -50.250 kcal + +Jarosite-K + KFe3(SO4)2(OH)6 + 6 H3O+ = 3 Fe+3 + 12 H2O + K+ + 2 SO4-2 + log_k -9.210 + delta_h -31.280 kcal + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + log_k 0.0 + + Na+ + X- = NaX + log_k 0.0 + -gamma 4.0 0.075 + + K+ + X- = KX + log_k 0.7 + -gamma 3.5 0.015 + delta_h -4.3 # Jardine & Sparks, 1984 + + NH4+ + X- = NH4X + log_k 0.6 + -gamma 2.5 0.0 + delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2X- = CaX2 + log_k 0.8 + -gamma 5.0 0.165 + delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2X- = MgX2 + log_k 0.6 + -gamma 5.5 0.2 + delta_h 7.4 # Laudelout et al., 1968 + + Fe+2 + 2X- = FeX2 + log_k 0.44 + -gamma 6.0 0.0 + + Al+3 + 3X- = AlX3 + log_k 0.41 + -gamma 9.0 0.0 + + AlOH+2 + 2X- = AlOHX2 + log_k 0.89 + -gamma 0.0 0.0 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH + +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + log_k 0.0 + + Hfo_sOH + H3O+ = Hfo_sOH2+ + H2O + log_k 7.29 # = pKa1,int + + Hfo_sOH + H2O = Hfo_sO- + H3O+ + log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + log_k 0.0 + + Hfo_wOH + H3O+ = Hfo_wOH2+ + H2O + log_k 7.29 # = pKa1,int + + Hfo_wOH + H2O = Hfo_wO- + H3O+ + log_k -8.93 # = -pKa2,int + +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + log_k 4.97 + + Hfo_wOH + Ca+2 + H2O = Hfo_wOCa+ + H3O+ + log_k -5.85 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 + H2O = Hfo_wOMg+ + H3O+ + log_k -4.6 +# Iron +# Hfo_sOH + Fe+2 + H2O = Hfo_sOFe+ + H3O+ +# log_k 0.7 # LFER using table 10.5 + +# Hfo_wOH + Fe+2 + H2O = Hfo_wOFe+ + H3O+ +# log_k -2.5 # LFER using table 10.5 + +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. + Hfo_sOH + Fe+2 + H2O = Hfo_sOFe+ + H3O+ + log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 + H2O = Hfo_wOFe+ + H3O+ + log_k -2.98 + + Hfo_wOH + Fe+2 + 3H2O = Hfo_wOFeOH + 2H3O+ + log_k -11.55 + +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3 H3O+ = Hfo_wH2PO4 + 4H2O + log_k 31.29 + + Hfo_wOH + PO4-3 + 2 H3O+ = Hfo_wHPO4- + 3H2O + log_k 25.39 + + Hfo_wOH + PO4-3 + H3O+ = Hfo_wPO4-2 + 2H2O + log_k 17.72 +# +# Anions from table 10.7 +# +# Sulfate + Hfo_wOH + SO4-2 + H3O+ = Hfo_wSO4- + 2H2O + log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H3O+ = Hfo_wF + 2H2O + log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for HFO +# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L +# +# Hfo_wOH + CO3-2 + H3O+ = Hfo_wCO3- + 2H2O +# log_k 12.56 +# +# Hfo_wOH + CO3-2 + 2 H3O+= Hfo_wHCO3 + 3 H2O +# log_k 20.62 + +# 9/19/96 +# Added analytical expression for H2S, NH3, KSO4. +# Added species CaHSO4+. +# Added delta H for Goethite. + +# +# Begin Isotope definitions +# +############################################################################################### +SOLUTION_MASTER_SPECIES +############################################################################################### +D D2O 0 D 2 +D(1) D2O 0 D +D(0) HD 0 D +T HTO 0 T 3 +T(1) HTO 0 T +T(0) HT 0 T +[18O] H2[18O] 0 [18O] 18 +[18O](-2) H2[18O] 0 [18O] 18 +[18O](0) O[18O] 0 [18O] 18 +[13C] [13C]O2 0 [13C] 13 +[13C](4) [13C]O2 0 [13C] +[13C](-4) [13C]H4 0 [13C] +[14C] [14C]O2 0 [14C] 14 +[14C](4) [14C]O2 0 [14C] +[14C](-4) [14C]H4 0 [14C] +[34S] [34S]O4-2 0 [34S] 33.967 +[34S](6) [34S]O4-2 0 [34S] +[34S](-2) H[34S]- 0 [34S] +[15N] [15N]O3- 0 [15N] 15.00010897312 +[15N](5) [15N]O3- 0 [15N] +[15N](3) [15N]O2- 0 [15N] +[15N](0) N[15N] 0 [15N] +[15N](-3) [15N]H4+ 0 [15N] +############################################################################################### +ISOTOPES +############################################################################################### +H + -isotope D permil 155.76e-6 # VSMOW (Clark and Fritz, 1997) + -isotope T TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000 +H(0) + -isotope D(0) permil 155.76e-6 # VSMOW (Clark and Fritz, 1997) + -isotope T(0) TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000 + # 1 THO in 10^18 H2O +# -isotope T pCi/L 3.125e-18 # +#1e-18/3.2 = T/mol H2O +C + -isotope [13C] permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + # Chang and Li, 1990, Chinese Science Bulletin + -isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + # Chang and Li, 1990, Chinese Science Bulletin + -isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + -isotope [14C] pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon + -isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon + # 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000) + -isotope [14C](-4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon +C(4) + -isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + # Chang and Li, 1990, Chinese Science Bulletin + -isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon + # 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000) + # 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000) +C(-4) + -isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + -isotope [14C](-4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon + # 14C calculation + # + # lambda = ln(2)/(5730 yrs * 3.15576e7 sec/yr) + # mole/g carbon = -(dn/dt)/lambda = 0.226 dps / 3.8332476e-12 / 6.022136736e23 + # mole C/g C NBS Oxalic Acid with 13C = -19.3: 0.08325783313 + # mole 14C/mol Modern Carbon mol/g carbon/ (mole C/g C) = 1.175887709e-12 + # +O + -isotope [18O] permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) + -isotope [18O](0) permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) +O(0) + -isotope [18O](0) permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) + +S + # Coplen and others, 2002 + -isotope [34S] permil 0.04416264 # VCDT, Vienna Canyon Diablo Troilite + -isotope [34S](6) permil 0.04416264 # VCDT + -isotope [34S](-2) permil 0.04416264 # VCDT +S(6) + -isotope [34S](6) permil 0.04416264 # VCDT +S(-2) + -isotope [34S](-2) permil 0.04416264 # VCDT +N + # Coplen and others, 2002 + -isotope [15N] permil 0.003676867 # Air + -isotope [15N](5) permil 0.003676867 # Air + -isotope [15N](3) permil 0.003676867 # Air + -isotope [15N](0) permil 0.003676867 # Air + -isotope [15N](-3) permil 0.003676867 # Air +N(5) + -isotope [15N](5) permil 0.003676867 # Air +N(3) + -isotope [15N](3) permil 0.003676867 # Air +N(0) + -isotope [15N](0) permil 0.003676867 # Air +N(-3) + -isotope [15N](-3) permil 0.003676867 # Air +############################################################################################### +ISOTOPE_RATIOS +############################################################################################### +# +# Total aqueous ratios +# + R(D) D + R(T) T + R(18O) [18O] + R(13C) [13C] + R(14C) [14C] + R(15N) [15N] + R(34S) [34S] +# H2O(l) ratios + R(D)_H2O(l) D + R(T)_H2O(l) T + R(18O)_H2O(l) [18O] +# OH- ratios + R(D)_OH- D + R(T)_OH- T + R(18O)_OH- [18O] +# H3O+ ratios + R(D)_H3O+ D + R(T)_H3O+ T + R(18O)_H3O+ [18O] +# O2(aq) ratios + R(18O)_O2(aq) [18O] +# H2(aq) ratios + R(D)_H2(aq) D + R(T)_H2(aq) T +# CO2(aq) ratios + R(13C)_CO2(aq) [13C] + R(14C)_CO2(aq) [14C] + R(18O)_CO2(aq) [18O] +# HCO3- ratios + R(D)_HCO3- D + R(T)_HCO3- T + R(18O)_HCO3- [18O] + R(13C)_HCO3- [13C] + R(14C)_HCO3- [14C] +# CO3-2 ratios + R(18O)_CO3-2 [18O] + R(13C)_CO3-2 [13C] + R(14C)_CO3-2 [14C] +# CH4(aq) ratios + R(D)_CH4(aq) D + R(T)_CH4(aq) T + R(13C)_CH4(aq) [13C] + R(14C)_CH4(aq) [14C] +# SO4-2 ratios + R(34S)_SO4-2 [34S] +# HSO4- ratios + R(D)_HSO4- D + R(T)_HSO4- T + R(34S)_HSO4- [34S] +# S-2 ratios + R(34S)_S-2 [34S] +# HS- ratios + R(D)_HS- D + R(T)_HS- T + R(34S)_HS- [34S] +# H2S ratios + R(D)_H2S(aq) D + R(T)_H2S(aq) T + R(34S)_H2S(aq) [34S] +# NO3- ratios + R(15N)_NO3- [15N] +# NO2- ratios + R(15N)_NO2- [15N] +# N2(aq) ratios + R(15N)_N2(aq) [15N] +# NH3(aq) ratios + R(D)_NH3(aq) D + R(T)_NH3(aq) T + R(15N)_NH3(aq) [15N] +# NH4+ ratios + R(D)_NH4+ D + R(T)_NH4+ T + R(15N)_NH4+ [15N] +# +# Ratios for minerals and gases +# +# H2O(g) ratios + R(D)_H2O(g) D + R(T)_H2O(g) T + R(18O)_H2O(g) [18O] +# O2(g) ratios + R(18O)_O2(g) [18O] +# H2(g) ratios + R(D)_H2(g) D + R(T)_H2(g) T +# CO2(g) ratios + R(18O)_CO2(g) [18O] + R(13C)_CO2(g) [13C] + R(14C)_CO2(g) [14C] +# Calcite ratios + R(18O)_Calcite [18O] + R(13C)_Calcite [13C] + R(14C)_Calcite [14C] +# Pyrite ratios + R(34S)_Pyrite [34S] +# CH4(g) ratios + R(D)_CH4(g) D + R(T)_CH4(g) T + R(13C)_CH4(g) [13C] + R(14C)_CH4(g) [14C] +# H2S(g) ratios + R(D)_H2S(g) D + R(T)_H2S(g) T + R(34S)_H2S(g) [34S] +# Gypsum ratios + R(34S)_Gypsum [34S] +# Anhydrite ratios + R(34S)_Anhydrite [34S] +# N2(g) ratios + R(15N)_N2(g) [15N] +# NH3(g) ratios + R(D)_NH3(g) D + R(T)_NH3(g) T + R(15N)_NH3(g) [15N] + +ISOTOPE_ALPHAS +# OH- + Alpha_D_OH-/H2O(l) Log_alpha_D_OH-/H2O(l) + Alpha_T_OH-/H2O(l) Log_alpha_T_OH-/H2O(l) + Alpha_18O_OH-/H2O(l) Log_alpha_18O_OH-/H2O(l) +# H3O+ + Alpha_D_H3O+/H2O(l) Log_alpha_D_H3O+/H2O(l) + Alpha_T_H3O+/H2O(l) Log_alpha_T_H3O+/H2O(l) + Alpha_18O_H3O+/H2O(l) Log_alpha_18O_H3O+/H2O(l) +# O2(aq) + Alpha_18O_O2(aq)/H2O(l) Log_alpha_18O_O2(aq)/H2O(l) +# H2(aq) + Alpha_D_H2(aq)/H2O(l) Log_alpha_D_H2(aq)/H2O(l) + Alpha_T_H2(aq)/H2O(l) Log_alpha_T_H2(aq)/H2O(l) +# CO2(aq) + Alpha_18O_CO2(aq)/H2O(l) Log_alpha_18O_CO2(aq)/H2O(l) + Alpha_13C_CO2(aq)/CO2(g) Log_alpha_13C_CO2(aq)/CO2(g) + Alpha_14C_CO2(aq)/CO2(g) Log_alpha_14C_CO2(aq)/CO2(g) +# HCO3- + Alpha_D_HCO3-/H2O(l) Log_alpha_D_HCO3-/H2O(l) + Alpha_T_HCO3-/H2O(l) Log_alpha_T_HCO3-/H2O(l) + Alpha_18O_HCO3-/H2O(l) Log_alpha_18O_HCO3-/H2O(l) + Alpha_13C_HCO3-/CO2(aq) Log_alpha_13C_HCO3-/CO2(aq) + Alpha_14C_HCO3-/CO2(aq) Log_alpha_14C_HCO3-/CO2(aq) + Alpha_13C_HCO3-/CO2(g) Log_alpha_13C_HCO3-/CO2(g) + Alpha_14C_HCO3-/CO2(g) Log_alpha_14C_HCO3-/CO2(g) +# CO3-2 + Alpha_18O_CO3-2/H2O(l) Log_alpha_18O_CO3-2/H2O(l) + Alpha_13C_CO3-2/CO2(aq) Log_alpha_13C_CO3-2/CO2(aq) + Alpha_14C_CO3-2/CO2(aq) Log_alpha_14C_CO3-2/CO2(aq) + Alpha_13C_CO3-2/CO2(g) Log_alpha_13C_CO3-2/CO2(g) + Alpha_14C_CO3-2/CO2(g) Log_alpha_14C_CO3-2/CO2(g) +# CH4(aq) + Alpha_D_CH4(aq)/H2O(l) Log_alpha_D_CH4(aq)/H2O(l) + Alpha_T_CH4(aq)/H2O(l) Log_alpha_T_CH4(aq)/H2O(l) + Alpha_13C_CH4(aq)/CO2(aq) Log_alpha_13C_CH4(aq)/CO2(aq) + Alpha_14C_CH4(aq)/CO2(aq) Log_alpha_14C_CH4(aq)/CO2(aq) +# HSO4- + Alpha_D_HSO4-/H2O(l) Log_alpha_D_HSO4-/H2O(l) + Alpha_T_HSO4-/H2O(l) Log_alpha_T_HSO4-/H2O(l) + Alpha_34S_HSO4-/SO4-2 Log_alpha_34S_HSO4-/SO4-2 +# S-2 + Alpha_34S_S-2/HS- Log_alpha_34S_S-2/HS- +# HS- + Alpha_D_HS-/H2O(l) Log_alpha_D_HS-/H2O(l) + Alpha_T_HS-/H2O(l) Log_alpha_T_HS-/H2O(l) + Alpha_34S_HS-/SO4-2 Log_alpha_34S_HS-/SO4-2 +# H2S + Alpha_D_H2S(aq)/H2O(l) Log_alpha_D_H2S(aq)/H2O(l) + Alpha_T_H2S(aq)/H2O(l) Log_alpha_T_H2S(aq)/H2O(l) + Alpha_34S_H2S(aq)/HS- Log_alpha_34S_H2S(aq)/HS- +# NO2- + Alpha_15N_NO2-/NO3- Log_alpha_15N_NO2-/NO3- +# N2(aq) + Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3- +# NH3(aq) + Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l) + Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l) + Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3- +# NH4+ + Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l) + Alpha_T_NH4+/H2O(l) Log_alpha_T_NH4+/H2O(l) + Alpha_15N_NH4+/NH3(aq) Log_alpha_15N_NH4+/NH3(aq) +# H2O(g) + Alpha_D_H2O(g)/H2O(l) Log_alpha_D_H2O(g)/H2O(l) + Alpha_T_H2O(g)/H2O(l) Log_alpha_T_H2O(g)/H2O(l) + Alpha_18O_H2O(g)/H2O(l) Log_alpha_18O_H2O(g)/H2O(l) +# O2(g) + Alpha_18O_O2(g)/H2O(l) Log_alpha_18O_O2(g)/H2O(l) #? +# H2(g) + Alpha_D_H2(g)/H2O(l) Log_alpha_D_H2(g)/H2O(l) #? + Alpha_T_H2(g)/H2O(l) Log_alpha_T_H2(g)/H2O(l) #? +# CO2(g) + Alpha_18O_CO2(g)/H2O(l) Log_alpha_18O_CO2(g)/H2O(l) + Alpha_13C_CO2(g)/CO2(aq) Log_alpha_13C_CO2(g)/CO2(aq) + Alpha_14C_CO2(g)/CO2(aq) Log_alpha_14C_CO2(g)/CO2(aq) +# Calcite + Alpha_18O_Calcite/H2O(l) Log_alpha_18O_Calcite/H2O(l) + Alpha_13C_Calcite/CO2(aq) Log_alpha_13C_Calcite/CO2(aq) + Alpha_13C_Calcite/CO2(g) Log_alpha_13C_Calcite/CO2(g) + Alpha_14C_Calcite/CO2(aq) Log_alpha_14C_Calcite/CO2(aq) + Alpha_14C_Calcite/CO2(g) Log_alpha_14C_Calcite/CO2(g) +# Pyrite + Alpha_34S_Pyrite/HS- Log_alpha_34S_Pyrite/HS- +# CH4(g) + Alpha_D_CH4(g)/H2O(l) Log_alpha_D_CH4(g)/H2O(l) + Alpha_T_CH4(g)/H2O(l) Log_alpha_T_CH4(g)/H2O(l) + Alpha_13C_CH4(g)/CO2(aq) Log_alpha_13C_CH4(g)/CO2(aq) #? + Alpha_14C_CH4(g)/CO2(aq) Log_alpha_14C_CH4(g)/CO2(aq) #? +# H2S(g) + Alpha_D_H2S(g)/H2S(aq) Log_alpha_D_H2S(g)/H2S(aq) + Alpha_T_H2S(g)/H2S(aq) Log_alpha_T_H2S(g)/H2S(aq) + Alpha_34S_H2S(g)/H2S(aq) Log_alpha_34S_H2S(g)/H2S(aq) +# Gypsum + Alpha_34S_Gypsum/SO4-2 Log_alpha_34S_Gypsum/SO4-2 +# Anhydrite + Alpha_34S_Anhydrite/SO4-2 Log_alpha_34S_Anhydrite/SO4-2 +# N2(g) + Alpha_15N_N2(g)/N2(aq) Log_alpha_15N_N2(g)/N2(aq) +# NH3(g) + Alpha_D_NH3(g)/H2O(l) Log_alpha_D_NH3(g)/H2O(l) + #Alpha_T_NH3(g)/H2O(l) Log_alpha_T_NH3(g)/H2O(l) + Alpha_15N_NH3(g)/NH3(aq) Log_alpha_15N_NH3(g)/NH3(aq) + +NAMED_EXPRESSIONS +# +# OH- fractionation factors +# +Log_alpha_D_OH-/H2O(l) # 1000ln(alpha(25C)) = -1435 + # 13.5 C + -ln_alpha1000 -1435.0 + +Log_alpha_T_OH-/H2O(l) # 1000ln(alpha(25C)) = -2870 + # 13.5 C + -ln_alpha1000 -2870.0 + +Log_alpha_18O_OH-/H2O(l) # 1000ln(alpha(25C)) = -37.8 + # 25 C + -ln_alpha1000 -37.777 +# +# H3O- fractionation factors +# +Log_alpha_D_H3O+/H2O(l) # 1000ln(alpha(25C)) = 40.8 + # 13.5 C + -ln_alpha1000 40.82 + +Log_alpha_T_H3O+/H2O(l) # 1000ln(alpha(25C)) = 81.6 + # 13.5 C + -ln_alpha1000 81.64 + +Log_alpha_18O_H3O+/H2O(l) # 1000ln(alpha(25C)) = 22.9 + # 25 C + -ln_alpha1000 22.86 +# +# O2(aq) fractionation factors +# +Log_alpha_18O_O2(aq)/H2O(l) + -ln_alpha1000 0.0 +# +# H2(aq) fractionation factors +# +Log_alpha_D_H2(aq)/H2O(l) + -ln_alpha1000 0 + +Log_alpha_T_H2(aq)/H2O(l) + -ln_alpha1000 0 +# +# CO2(aq) fractionation factors +# +Log_alpha_18O_CO2(aq)/H2O(l) # 1000ln(alpha(25C)) = 41.2 + # 0-100 C + -ln_alpha1000 -21.9285 0.0 19.43596e3 0.0 -0.181115e6 + +Log_alpha_13C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) -0.84 + # Deines and others (1974) + -ln_alpha1000 -0.91 0.0 0.0 0.0 .0063e6 + +Log_alpha_14C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) -0.84 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) 2 +# +# HCO3- fractionation factors +# +Log_alpha_18O_HCO3-/H2O(l) + -ln_alpha1000 0.0 #? + +Log_alpha_D_HCO3-/H2O(l) + -ln_alpha1000 0.0 + +Log_alpha_T_HCO3-/H2O(l) + -ln_alpha1000 0.0 + +Log_alpha_13C_HCO3-/CO2(g) # 1000ln(alpha(25C)) = 7.82 + # Deines and others (1974) + -ln_alpha1000 -4.54 0.0 0.0 0.0 1.099e6 + +Log_alpha_13C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 8.7 + # 0-100 C +# -ln_alpha1000 -3.63 0.0 0.0 0.0 1.0927e6 + -add_logk Log_alpha_13C_HCO3-/CO2(g) 1 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 + +Log_alpha_14C_HCO3-/CO2(g) # 1000ln(alpha(25C)) = 7.82 + # Deines and others (1974) + -add_logk Log_alpha_13C_HCO3-/CO2(g) 2 + +Log_alpha_14C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 17.3 + # 0-100 C +# -ln_alpha1000 -7.26 0.0 0.0 0.0 2.1854e6 + -add_logk Log_alpha_14C_HCO3-/CO2(g) 1 + -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 +# +# CO3-2 fractionation factors +# +Log_alpha_18O_CO3-2/H2O(l) + -ln_alpha1000 0.0 + +Log_alpha_13C_CO3-2/CO2(g) # 1000ln(alpha(25C)) + # Deines and others (1974) + -ln_alpha1000 -3.4 0.0 0.0 0.0 0.870e6 + +Log_alpha_13C_CO3-2/CO2(aq) # 1000ln(alpha(25C)) + # 0-100 C +# -ln_alpha1000 -2.49 0.0 0.0 0.0 0.8637e6 + -add_logk Log_alpha_13C_CO3-2/CO2(g) 1 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 + +Log_alpha_14C_CO3-2/CO2(g) # 1000ln(alpha(25C)) + # Deines and others (1974) + -add_logk Log_alpha_13C_CO3-2/CO2(g) 2 + +Log_alpha_14C_CO3-2/CO2(aq) # 1000ln(alpha(25C)) + # +# -ln_alpha1000 -2.49 0.0 0.0 0.0 0.8637e6 + -add_logk Log_alpha_14C_CO3-2/CO2(g) 1 + -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 +# +# CH4(aq) fractionation factors +# +Log_alpha_D_CH4(aq)/H2O(l) + -ln_alpha1000 0 + +Log_alpha_T_CH4(aq)/H2O(l) + -ln_alpha1000 0 + +Log_alpha_13C_CH4(aq)/CO2(aq) + -ln_alpha1000 0 + +Log_alpha_14C_CH4(aq)/CO2(aq) + -ln_alpha1000 0 +# +# HSO4- fractionation factors +# +Log_alpha_D_HSO4-/H2O(l) + -ln_alpha1000 0 + +Log_alpha_T_HSO4-/H2O(l) + -ln_alpha1000 0 + +Log_alpha_34S_HSO4-/SO4-2 + -ln_alpha1000 0.0 +# +# S-2 fractionation factors +# +Log_alpha_34S_S-2/HS- + -ln_alpha1000 0.0 +# +# HS- fractionation factors +# +Log_alpha_D_HS-/H2O(l) + -ln_alpha1000 0 + +Log_alpha_T_HS-/H2O(l) + -ln_alpha1000 0 + +Log_alpha_34S_HS-/SO4-2 + -ln_alpha1000 0.0 +# +# H2S fractionation factors +# +Log_alpha_D_H2S(aq)/H2O(l) + -ln_alpha1000 0 + +Log_alpha_T_H2S(aq)/H2O(l) + -ln_alpha1000 0 + +Log_alpha_34S_H2S(aq)/HS- + -ln_alpha1000 0.0 +# +# NO2- fractionation factors +# +Log_alpha_15N_NO2-/NO3- + -ln_alpha1000 0.0 +# +# N2(aq) fractionation factors +# +Log_alpha_15N_N2(aq)/NO3- + -ln_alpha1000 0.0 +# +# NH3(aq) fractionation factors +# +Log_alpha_D_NH3(aq)/H2O(l) + -ln_alpha1000 0 + +Log_alpha_T_NH3(aq)/H2O(l) + -ln_alpha1000 0 + +Log_alpha_15N_NH3(aq)/NO3- + -ln_alpha1000 0 +# +# NH4+ fractionation factors +# +Log_alpha_D_NH4+/H2O(l) + -ln_alpha1000 0 + +Log_alpha_T_NH4+/H2O(l) + -ln_alpha1000 0 + +Log_alpha_15N_NH4+/NH3(aq) + -ln_alpha1000 0 +# +# H2O(g) fractionation factors +# +Log_alpha_D_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -76.4 + # 0-100 C + -ln_alpha1000 -52.612 0.0 76.248e3 0.0 -24.844e6 + +Log_alpha_T_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -152.7 + # 0-100 C + -ln_alpha1000 -105.224 0.0 152.496e3 0.0 -49.688e6 + +Log_alpha_18O_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -9.3 + # 0-100 C + -ln_alpha1000 2.0667 0.0 0.4156e3 0.0 -1.137e6 +# +# O2(g) fractionaton factors +# +Log_alpha_18O_O2(g)/H2O(l) + -ln_alpha1000 0.0 +# +# H2(g) fractionaton factors +# +Log_alpha_D_H2(g)/H2O(l) + -ln_alpha1000 0 + +Log_alpha_T_H2(g)/H2O(l) + -ln_alpha1000 0 +# +# CO2(g) fractionaton factors +# +Log_alpha_18O_CO2(g)/H2O(l) # 1000ln(alpha(25C)) = 40.151 + # 0-100 C + -ln_alpha1000 -19.97 0.0 17.9942e3 0.0 -0.0206e6 + # Battinga, written commun. 1973, cited in Friedman and O'Neill + +Log_alpha_13C_CO2(g)/CO2(aq) # 1000ln(alpha(25C)) = 0.84 + # 0-100 C + -ln_alpha1000 0.91 0.0 0.0 0.0 -0.0063e6 + +Log_alpha_14C_CO2(g)/CO2(aq) # 1000ln(alpha(25C)) = 1.7 + # 0-100 C + -ln_alpha1000 1.82 0.0 0.0 0.0 -0.0126e6 +# +# CO2-Calcite fractionation factors +# +#Log_alpha_18O_CO2(aq)/Calcite # 1000ln(alpha(25C)) = 13.6 +# # 0-100 C +# -ln_alpha1000 -4.7383 0.0 12.05276e3 0.0 -1.963915e6 +Log_alpha_18O_Calcite/H2O(l) # 1000ln(alpha(25C)) = 28.38 + # O'Neil, Clayton and Mayeda (1969) + -ln_alpha1000 -2.89 0 0 0 2.78e6 + +Log_alpha_13C_Calcite/CO2(g) # 1000ln(alpha(25C)) + # Deines and others (1974) + -ln_alpha1000 -3.63 0.0 0.0 0.0 1.194e6 + +Log_alpha_13C_Calcite/CO2(aq) # 1000ln(alpha(25C)) + # Deines and others (1974) + -add_logk Log_alpha_13C_Calcite/CO2(g) 1 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 + +Log_alpha_14C_Calcite/CO2(g) # 1000ln(alpha(25C)) + -add_logk Log_alpha_13C_Calcite/CO2(g) 2 + +Log_alpha_14C_Calcite/CO2(aq) # 1000ln(alpha(25C)) + # Deines and others (1974) + -add_logk Log_alpha_14C_Calcite/CO2(g) 1 + -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 +# +# Pyrite fractionation factors +# +Log_alpha_34S_Pyrite/HS- + -ln_alpha1000 0 +# +# CH4(g) fractionation factors +# +Log_alpha_D_CH4(g)/H2O(l) #? + -ln_alpha1000 0.0 + +Log_alpha_T_CH4(g)/H2O(l) #? + -ln_alpha1000 0.0 + +Log_alpha_13C_CH4(g)/CO2(aq) #? + -ln_alpha1000 0.0 + +Log_alpha_14C_CH4(g)/CO2(aq) #? + -ln_alpha1000 0.0 +# +# H2S(g) fractionation factors +# +Log_alpha_D_H2S(g)/H2S(aq) + -ln_alpha1000 0 + +Log_alpha_T_H2S(g)/H2S(aq) + -ln_alpha1000 0 + +Log_alpha_34S_H2S(g)/H2S(aq) + -ln_alpha1000 0 +# +# Gypsum fractionation factors +# +Log_alpha_34S_Gypsum/SO4-2 + -ln_alpha1000 0 +# +# Anhydrite fractionation factors +# +Log_alpha_34S_Anhydrite/SO4-2 + -ln_alpha1000 0 +# +# N2(g) fractionation factors +# +Log_alpha_15N_N2(g)/N2(aq) + -ln_alpha1000 0 +# +# NH3(g) fractionation factors +# +Log_alpha_D_NH3(g)/H2O(l) #? + -ln_alpha1000 0 + +Log_alpha_T_NH3(g)/H2O(l) #? + -ln_alpha1000 0 + +Log_alpha_15N_NH3(g)/NH3(aq) + -ln_alpha1000 0 + +############################################################################################### +CALCULATE_VALUES +############################################################################################### +# +# Ratios +# +R(D) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = TOT("D") +40 total_H = TOT("H") +50 ratio = total_D/total_H +100 save ratio + -end + +R(T) ?? + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 100 +30 total_T = TOT("T") +40 total_water = MOL("H2O") +50 ratio = total_T/total_water +100 save ratio + -end + +R(18O) + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 total_18O = TOT("[18O]") +40 total_16O = TOT("O") +50 ratio = total_18O/total_16O +100 save ratio + -end + +R(13C) + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 100 +30 total_13C = TOT("[13C]") +40 total_12C = TOT("C") +50 ratio = total_13C/total_12C +100 save ratio + -end + +R(14C) + -start +10 ratio = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 100 +30 total_14C = TOT("[14C]") +40 total_C = TOT("C") +50 ratio = total_14C/total_C +100 save ratio + -end + +R(15N) + -start +10 ratio = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 100 +30 total_15N = TOT("[15N]") +40 total_14N = TOT("N") +50 ratio = total_15N/total_14N +100 save ratio + -end + +R(34S) + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 100 +30 total_34S = TOT("[34S]") +40 total_32S = TOT("S") +50 ratio = total_34S/total_32S +100 save ratio + -end +# +# H2O(l) ratios +# +R(D)_H2O(l) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("{H,D,T}2{O,[18O]}","D") +40 total_H = sum_species("{H,D,T}2{O,[18O]}","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + +R(T)_H2O(l) + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 100 +30 total_T = sum_species("{H,D,T}2{O,[18O]}","T") +40 total_H = sum_species("{H,D,T}2{O,[18O]}","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_T/total_H +100 save ratio + -end + +R(18O)_H2O(l) + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 total_18O = sum_species("{H,D,T}2[18O]","[18O]") +40 total_16O = sum_species("{H,D,T}2O","O") +50 if (total_16O <= 0) THEN GOTO 100 +60 ratio = total_18O/total_16O +100 save ratio + -end +# +# OH- ratios +# +R(D)_OH- + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("*{O,[18O]}D*","D") +40 total_H = sum_species("*{O,[18O]}H*","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + +R(T)_OH- + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 100 +30 total_T = sum_species("*{O,[18O]}T*","T") +40 total_H = sum_species("*{O,[18O]}H*","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_T/total_H +100 save ratio + -end + +R(18O)_OH- + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 total_18O = sum_species("*[18O]{H,D,T}*","[18O]") +40 total_16O = sum_species("*O{H,D,T}*","O") +50 ratio = total_18O/total_16O +100 save ratio + -end + +# +# H3O+ ratios +# +R(D)_H3O+ + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("{H,D,T}3{O,[18O]}+","D") +40 total_H = sum_species("{H,D,T}3{O,[18O]}+","H") +50 ratio = total_D/total_H +100 save ratio + -end + +R(T)_H3O+ + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 100 +30 total_T = sum_species("{H,D,T}3{O,[18O]}+","T") +40 total_H = sum_species("{H,D,T}3{O,[18O]}+","H") +50 ratio = total_T/total_H +100 save ratio + -end + +R(18O)_H3O+ + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 total_18O = sum_species("{H,D,T}3{O,[18O]}+","[18O]") +40 total_16O = sum_species("{H,D,T}3{O,[18O]}+","O") +50 ratio = total_18O/total_16O +100 save ratio + -end + +# +# O2(aq) ratios +# +R(18O)_O2(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 total_18O = sum_species("{O,[18O]}2","[18O]") +40 total_O = sum_species("{O,[18O]}2","O") +50 if (total_O <= 0) THEN GOTO 100 +60 ratio = total_18O/total_O +100 save ratio + -end +# +# H2(aq) ratios +# +R(D)_H2(aq) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("{H,D,T}2","D") +40 total_H = sum_species("{H,D,T}2","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + +R(T)_H2(aq) + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 100 +30 total_T = sum_species("{H,D,T}2","T") +40 total_H = sum_species("{H,D,T}2","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_T/total_H +100 save ratio + -end +# +# CO2(aq) ratios +# +R(13C)_CO2(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 100 +30 total_13C = sum_species("[13C]{O,[18O]}2","[13C]") +40 total_12C = sum_species("C{O,[18O]}2","C") +50 if (total_12C <= 0) THEN GOTO 100 +60 ratio = total_13C/total_12C +100 save ratio + -end + +R(14C)_CO2(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 100 +30 total_14C = sum_species("[14C]{O,[18O]}2","[14C]") +40 total_12C = sum_species("C{O,[18O]}2","C") +50 if (total_12C <= 0) THEN GOTO 100 +60 ratio = total_14C/total_12C +100 save ratio + -end + +R(18O)_CO2(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 if (TOT("C") <= 0) THEN GOTO 100 +40 total_18O = sum_species("{C,[13C],[14C]}{O,[18O]}2","[18O]") +50 total_16O = sum_species("{C,[13C],[14C]}{O,[18O]}2","O") +60 if (total_16O <= 0) THEN GOTO 100 +70 ratio = total_18O/total_16O +100 save ratio + -end +# +# HCO3- ratios +# +R(D)_HCO3- + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 if (TOT("C") <= 0) THEN GOTO 100 +40 total_D = sum_species("*D{C,[13C],[14C]}{O,[18O]}3*","D") +50 total_H = sum_species("*H{C,[13C],[14C]}{O,[18O]}3*","H") +60 if (total_H <= 0) THEN GOTO 100 +70 ratio = total_D/total_H +100 save ratio + -end + +R(T)_HCO3- + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 100 +30 if (TOT("C") <= 0) THEN GOTO 100 +40 total_T = sum_species("*T{C,[13C],[14C]}{O,[18O]}3*","T") +50 total_H = sum_species("*H{C,[13C],[14C]}{O,[18O]}3*","H") +60 if (total_H <= 0) THEN GOTO 100 +70 ratio = total_T/total_H +100 save ratio + -end + +R(18O)_HCO3- + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 if (TOT("C") <= 0) THEN GOTO 100 +40 total_18O = sum_species("*{H,D,T}{C,[13C],[14C]}{O,[18O]}3*","[18O]") +50 total_16O = sum_species("*{H,D,T}{C,[13C],[14C]}{O,[18O]}3*","O") +60 if (total_16O <= 0) THEN GOTO 100 +70 ratio = total_18O/total_16O +100 save ratio + -end + +R(13C)_HCO3- + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 100 +30 total_13C = sum_species("*{H,D,T}[13C]{O,[18O]}3*","[13C]") +40 total_12C = sum_species("*{H,D,T}C{O,[18O]}3*","C") +50 if (total_12C <= 0) THEN GOTO 100 +60 ratio = total_13C/total_12C +100 save ratio + -end + +R(14C)_HCO3- + -start +10 ratio = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 100 +30 total_14C = sum_species("*{H,D,T}[14C]{O,[18O]}3*","[14C]") +40 total_12C = sum_species("*{H,D,T}C{O,[18O]}3*","C") +50 if (total_12C <= 0) THEN GOTO 100 +60 ratio = total_14C/total_12C +100 save ratio + -end +# +# CO3-2 ratios +# +R(18O)_CO3-2 + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 if (TOT("C") <= 0) THEN GOTO 100 +40 total_18O = sum_species("*{C,[13C],[14C]}{O,[18O]}3*","[18O]") - sum_species("*{H,D,T}{C,[13C],[14C]}{O,[18O]}3*","[18O]") +50 total_16O = sum_species("*{C,[13C],[14C]}{O,[18O]}3*","O") - sum_species("*{H,D,T}{C,[13C],[14C]}{O,[18O]}3*","O") +60 if (total_16O <= 0) THEN GOTO 100 +70 ratio = total_18O/total_16O +100 save ratio + -end + +R(13C)_CO3-2 + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 100 +30 total_13C = sum_species("*[13C]{O,[18O]}3*","[13C]") - sum_species("*{H,D,T}[13C]{O,[18O]}3*","[13C]") +40 total_12C = sum_species("*C{O,[18O]}3*","C") - sum_species("*{H,D,T}C{O,[18O]}3*","C") +50 if (total_12C <= 0) THEN GOTO 100 +60 ratio = total_13C/total_12C +100 save ratio + -end + +R(14C)_CO3-2 + -start +10 ratio = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 100 +30 total_14C = sum_species("*[14C]{O,[18O]}3*","[14C]") - sum_species("*{H,D,T}[14C]{O,[18O]}3*","[14C]") +40 total_12C = sum_species("*C{O,[18O]}3*","C") - sum_species("*{H,D,T}C{O,[18O]}3*","C") +50 if (total_12C <= 0) THEN GOTO 100 +60 ratio = total_14C/total_12C +100 save ratio + -end +# +# CH4(aq) ratios +# +R(D)_CH4(aq) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("{C,[13C],[14C]}{H,D,T}4","D") +40 total_H = sum_species("{C,[13C],[14C]}{H,D,T}4","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + +R(T)_CH4(aq) + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 100 +30 total_T = sum_species("{C,[13C],[14C]}{H,D,T}4","T") +40 total_H = sum_species("{C,[13C],[14C]}{H,D,T}4","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_T/total_H +100 save ratio + -end + +R(13C)_CH4(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 100 +30 total_13C = sum_species("[13C]{H,D,T}4","[13C]") +40 total_C = sum_species("C{H,D,T}4","C") +50 if (total_C <= 0) THEN GOTO 100 +60 ratio = total_13C/total_C +100 save ratio + -end + +R(14C)_CH4(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 100 +30 total_14C = sum_species("[14C]{H,D,T}4","[14C]") +40 total_C = sum_species("C{H,D,T}4","C") +50 if (total_C <= 0) THEN GOTO 100 +60 ratio = total_14C/total_C +100 save ratio + -end +# +# SO4-2 ratios +# +R(34S)_SO4-2 + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 100 +30 total_34S = sum_species("*[34S]O4*","[34S]") - sum_species("*{H,D,T}[34S]O4*","[34S]") +40 total_S = sum_species("*SO4*","S") - sum_species("*{H,D,T}SO4*","S") +50 if (total_S <= 0) THEN GOTO 100 +60 ratio = total_34S/total_S +100 save ratio + -end +# +# HSO4- ratios +# +R(D)_HSO4- + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("*D{S,[34S]}O4*","D") +40 total_H = sum_species("*H{S,[34S]}O4*","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + +R(T)_HSO4- + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 100 +30 total_T = sum_species("*T{S,[34S]}O4*","T") +40 total_H = sum_species("*H{S,[34S]}O4*","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_T/total_H +100 save ratio + -end + +R(34S)_HSO4- + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 100 +30 total_34S = sum_species("*{H,D,T}[34S]O4*","[34S]") +40 total_S = sum_species("*{H,D,T}SO4*","S") +50 if (total_S <= 0) THEN GOTO 100 +60 ratio = total_34S/total_S +100 save ratio + -end +# +# S-2 ratios +# +R(34S)_S-2 + -start +10 ratio = -9999.999 +20 if (TOT("[34S](-2)") <= 0) THEN GOTO 100 +30 total_34S = MOL("[34S]-2") +40 total_S = MOL("S-2") +50 if (total_S <= 0) THEN GOTO 100 +60 ratio = total_34S/total_S +100 save ratio + -end +# +# HS- ratios +# +R(D)_HS- + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("*D{S,[34S]}*","D") - sum_species("*D{S,[34S]}O4*","D") +40 total_H = sum_species("*H{S,[34S]}*","H") - sum_species("*H{S,[34S]}O4*","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + +R(T)_HS- + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 100 +30 total_T = sum_species("*T{S,[34S]}*","T") - sum_species("*T{S,[34S]}O4*","T") +40 total_H = sum_species("*H{S,[34S]}*","H") - sum_species("*H{S,[34S]}O4*","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_T/total_H +100 save ratio + -end + +R(34S)_HS- + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 100 +30 total_34S = sum_species("*{H,D,T}[34S]*","[34S]") - sum_species("*{H,D,T}[34S]O4*","[34S]") +40 total_S = sum_species("*{H,D,T}S*","S") - sum_species("*{H,D,T}SO4*","S") +50 if (total_S <= 0) THEN GOTO 100 +60 ratio = total_34S/total_S +100 save ratio + -end +# +# H2S ratios +# +R(D)_H2S(aq) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("*{H,D,T}2{S,[34S]}*","D") - sum_species("*{H,D,T}2{S,[34S]}O4*","D") +40 total_S = sum_species("*{H,D,T}2{S,[34S]}*","H") - sum_species("*{H,D,T}2{S,[34]}SO4*","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + +R(T)_H2S(aq) + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 100 +30 total_T = sum_species("{H,D,T}2{S,[34S]}","T") +40 total_H = sum_species("{H,D,T}2{S,[34S]}","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_T/total_H +100 save ratio + -end + +R(34S)_H2S(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 100 +30 total_34S = sum_species("{H,D,T}2[34S]","[34S]") +40 total_S = sum_species("{H,D,T}2S","S") +50 if (total_S <= 0) THEN GOTO 100 +60 ratio = total_34S/total_S +100 save ratio + -end +# +# NO3- ratios +# +R(15N)_NO3- + -start +10 ratio = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 100 +30 total_15N = TOT("[15N](5)") +40 total_N = TOT("N(5)") +50 if (total_N <= 0) THEN GOTO 100 +60 ratio = total_15N/total_N +100 save ratio + -end +# +# NO2- ratios +# +R(15N)_NO2- + -start +10 ratio = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 100 +30 total_15N = TOT("[15N](3)") +40 total_N = TOT("N(3)") +50 if (total_N <= 0) THEN GOTO 100 +60 ratio = total_15N/total_N +100 save ratio + -end +# +# N2(aq) ratios +# +R(15N)_N2(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 100 +30 total_15N = TOT("[15N](0)") +40 total_N = TOT("N(0)") +50 if (total_N <= 0) THEN GOTO 100 +60 ratio = total_15N/total_N +100 save ratio + -end +# +# NH3(aq) ratios +# +R(D)_NH3(aq) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("{[15N],N}{H,D,T}3","D") +40 total_H = sum_species("{[15N],N}{H,D,T}3","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + +R(T)_NH3(aq) + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 100 +30 total_T = sum_species("{[15N],N}{H,D,T}3","T") +40 total_H = sum_species("{[15N],N}{H,D,T}3","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_T/total_H +100 save ratio + -end + +R(15N)_NH3(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 100 +30 total_15N = sum_species("[15N]{H,D,T}3","[15N]") +40 total_N = sum_species("N{H,D,T}3","N") +50 if (total_N <= 0) THEN GOTO 100 +60 ratio = total_15N/total_N +100 save ratio + -end +# +# NH4+ ratios +# +R(D)_NH4+ + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("*{[15N],N}{H,D,T}4*","D") +40 total_H = sum_species("*{[15N],N}{H,D,T}4*","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + +R(T)_NH4+ + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 100 +30 total_T = sum_species("*{[15N],N}{H,D,T}4*","T") +40 total_H = sum_species("*{[15N],N}{H,D,T}4*","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_T/total_H +100 save ratio + -end + +R(15N)_NH4+ + -start +10 ratio = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 100 +30 total_15N = sum_species("*[15N]{H,D,T}4*","[15N]") +40 total_N = sum_species("*N{H,D,T}4*","N") +50 if (total_N <= 0) THEN GOTO 100 +60 ratio = total_15N/total_N +100 save ratio + -end +# +# Ratios for minerals and gases +# +# +# H2O(g) ratios +# +R(D)_H2O(g) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000 +40 total_D = SUM_GAS("{H,D,T}2{O,[18O]}", "D") +50 total_H = SUM_GAS("{H,D,T}2{O,[18O]}", "H") +60 if (total_h <= 0) THEN GOTO 1000 +70 ratio = total_D/total_H +1000 save ratio + -end + +R(T)_H2O(g) + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000 +40 total_T = SUM_GAS("{H,D,T}2{O,[18O]}", "T") +50 total_H = SUM_GAS("{H,D,T}2{O,[18O]}", "H") +60 if (total_h <= 0) THEN GOTO 1000 +70 ratio = total_T/total_H +1000 save ratio + -end + +R(18O)_H2O(g) + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000 +40 total_18O = SUM_GAS("{H,D,T}2[18O]", "[18O]") +50 total_O = SUM_GAS("{H,D,T}2O", "O") +60 if (total_O <= 0) THEN GOTO 1000 +70 ratio = total_18O/total_O +1000 save ratio + -end +# +# O2(g) ratios +# +R(18O)_O2(g) + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (GAS("O2(g)") <= 0) THEN GOTO 1000 +40 total_18O = SUM_GAS("{O,[18O]}2", "[18O]") +50 total_O = SUM_GAS("{O,[18O]}2", "O") +60 if (total_O <= 0) THEN GOTO 1000 +70 ratio = total_18O/total_O +1000 save ratio + -end +# +# H2(g) ratios +# +R(D)_H2(g) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("H2(g)") <= 0) THEN GOTO 1000 +40 total_D = SUM_GAS("{H,D,T}2", "D") +50 total_H = SUM_GAS("{H,D,T}2", "H") +60 if (total_H <= 0) THEN GOTO 1000 +70 ratio = total_D/total_H +1000 save ratio + -end + +R(T)_H2(g) + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (GAS("H2(g)") <= 0) THEN GOTO 1000 +40 total_T = SUM_GAS("{H,D,T}2", "T") +50 total_H = SUM_GAS("{H,D,T}2", "H") +60 if (total_H <= 0) THEN GOTO 1000 +70 ratio = total_T/total_H +1000 save ratio + -end +# +# CO2(g) ratios +# +R(18O)_CO2(g) + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 total_18O = SUM_GAS("{C,[13C],[14C]}{O,[18O]}2", "[18O]") +50 total_O = SUM_GAS("{C,[13C],[14C]}{O,[18O]}2", "O") +60 if (total_O <= 0) THEN GOTO 1000 +70 ratio = total_18O/total_O +1000 save ratio + -end + +R(13C)_CO2(g) + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("[13C]O2(g)") <= 0) THEN GOTO 1000 +50 total_13C = SUM_GAS("[13C]{O,[18O]}2", "[13C]") +60 total_C = SUM_GAS("C{O,[18O]}2", "C") +70 if (total_C <= 0) THEN GOTO 1000 +80 ratio = total_13C/total_C +1000 save ratio + -end + +R(14C)_CO2(g) + -start +10 ratio = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("[14C]O2(g)") <= 0) THEN GOTO 1000 +50 total_14C = SUM_GAS("[14C]{O,[18O]}2", "[14C]") +60 total_C = SUM_GAS("C{O,[18O]}2", "C") +70 if (total_C <= 0) THEN GOTO 1000 +80 ratio = total_14C/total_C +1000 save ratio + -end +# +# Calcite ratios +# +R(18O)_Calcite + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +40 total_18O = SUM_S_S("Calcite", "[18O]") +50 total_O = SUM_S_S("Calcite", "O") +60 if (total_O <= 0) THEN GOTO 1000 +70 ratio = total_18O/total_O +1000 save ratio + -end + +R(13C)_Calcite + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +40 total_13C = SUM_S_S("Calcite", "[13C]") +50 total_C = SUM_S_S("Calcite", "C") +60 if (total_C <= 0) THEN GOTO 1000 +70 ratio = total_13C/total_C +1000 save ratio + -end + +R(14C)_Calcite + -start +10 ratio = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +40 total_14C = SUM_S_S("Calcite", "[14C]") +50 total_C = SUM_S_S("Calcite", "C") +60 if (total_C <= 0) THEN GOTO 1000 +70 ratio = total_14C/total_C +1000 save ratio + -end +# +# Pyrite ratios +# +R(34S)_Pyrite + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (S_S("Pyrite") <= 0) THEN GOTO 1000 +40 total_34S = SUM_S_S("Pyrite", "[34S]") +50 total_S = SUM_S_S("Pyrite", "S") +60 if (total_S <= 0) THEN GOTO 1000 +70 ratio = total_34S/total_S +1000 save ratio + -end +# +# CH4(g) ratios +# +R(D)_CH4(g) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 total_D = SUM_GAS("{C,[13C],[14C]}{H,D,T}4", "D") +50 total_H = SUM_GAS("{C,[13C],[14C]}{H,D,T}4", "H") +60 if (total_H <= 0) THEN GOTO 1000 +70 ratio = total_D/total_H +1000 save ratio + -end + +R(T)_CH4(g) + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 total_T = SUM_GAS("{C,[13C],[14C]}{H,D,T}4", "T") +50 total_H = SUM_GAS("{C,[13C],[14C]}{H,D,T}4", "H") +60 if (total_H <= 0) THEN GOTO 1000 +70 ratio = total_T/total_H +1000 save ratio + -end + +R(13C)_CH4(g) + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 total_13C = SUM_GAS("[13C]{H,D,T}4", "[13C]") +50 total_C = SUM_GAS("C{H,D,T}4", "C") +60 if (total_C <= 0) THEN GOTO 1000 +70 ratio = total_13C/total_C +1000 save ratio + -end + +R(14C)_CH4(g) + -start +10 ratio = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 total_14C = SUM_GAS("[14C]{H,D,T}4", "[14C]") +50 total_C = SUM_GAS("C{H,D,T}4", "C") +60 if (total_C <= 0) THEN GOTO 1000 +70 ratio = total_14C/total_C +1000 save ratio + -end +# +# H2S(g) ratios +# +R(D)_H2S(g) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("H2S(g)") <= 0) THEN GOTO 1000 +40 total_D = SUM_GAS("{H,D,T}2{S,[34S]}", "D") +50 total_H = SUM_GAS("{H,D,T}2{S,[34S]}", "H") +60 if (total_H <= 0) THEN GOTO 1000 +70 ratio = total_D/total_H +1000 save ratio + -end + +R(T)_H2S(g) + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (GAS("H2S(g)") <= 0) THEN GOTO 1000 +40 total_T = SUM_GAS("{H,D,T}2{S,[34S]}", "T") +50 total_H = SUM_GAS("{H,D,T}2{S,[34S]}", "H") +60 if (total_H <= 0) THEN GOTO 1000 +70 ratio = total_T/total_H +1000 save ratio + -end + +R(34S)_H2S(g) + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (GAS("H2S(g)") <= 0) THEN GOTO 1000 +40 total_34S = SUM_GAS("{H,D,T}2[34S]", "[34S]") +50 total_S = SUM_GAS("{H,D,T}2S", "S") +60 if (total_S <= 0) THEN GOTO 1000 +70 ratio = total_34S/total_S +1000 save ratio + -end +# +# Gypsum ratios +# +R(34S)_Gypsum + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (S_S("Gypsum") <= 0) THEN GOTO 1000 +40 total_34S = SUM_S_S("Gypsum", "[34S]") +50 total_S = SUM_S_S("Gypsum", "S") +60 if (total_S <= 0) THEN GOTO 1000 +70 ratio = total_34S/total_S +1000 save ratio + -end +# +# Anhydrite ratios +# +R(34S)_Anhydrite + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (S_S("Anhydrite") <= 0) THEN GOTO 1000 +40 total_34S = SUM_S_S("Anhydrite", "[34S]") +50 total_S = SUM_S_S("Anhydrite", "S") +60 if (total_S <= 0) THEN GOTO 1000 +70 ratio = total_34S/total_S +1000 save ratio + -end +# +# N2(g) ratios +# +R(15N)_N2(g) + -start +10 ratio = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 1000 +30 if (GAS("N2(g)") <= 0) THEN GOTO 1000 +40 total_15N = SUM_GAS("{[15N],N}2", "[15N]") +50 total_N = SUM_GAS("{[15N],N}2", "N") +60 if (total_N <= 0) THEN GOTO 1000 +70 ratio = total_15N/total_N +1000 save ratio + -end +# +# NH3(g) ratios +# +R(D)_NH3(g) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("NH3(g)") <= 0) THEN GOTO 1000 +40 total_D = SUM_GAS("{[15N],N}{H,D,T}3", "D") +50 total_H = SUM_GAS("{[15N],N}{H,D,T}3", "H") +60 if (total_H <= 0) THEN GOTO 1000 +70 ratio = total_D/total_H +1000 save ratio + -end + +R(T)_NH3(g) + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (GAS("NH3(g)") <= 0) THEN GOTO 1000 +40 total_T = SUM_GAS("{[15N],N}{H,D,T}3", "T") +50 total_H = SUM_GAS("{[15N],N}{H,D,T}3", "H") +60 if (total_H <= 0) THEN GOTO 1000 +70 ratio = total_T/total_H +1000 save ratio + -end + +R(15N)_NH3(g) + -start +10 ratio = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 1000 +30 if (GAS("NH3(g)") <= 0) THEN GOTO 1000 +40 total_15N = SUM_GAS("[15N]{H,D,T}3", "[15N]") +50 total_N = SUM_GAS("N{H,D,T}3", "N") +60 if (total_N <= 0) THEN GOTO 1000 +70 ratio = total_15N/total_N +1000 save ratio + -end +############################################################################################### +CALCULATE_VALUES +############################################################################################### +# +# Alphas +# +# +# H2O(l) ratios +# +# +# OH- ratios +# +Alpha_D_OH-/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 r1 = CALC_VALUE("R(D)_OH-") +40 r2 = CALC_VALUE("R(D)_H2O(l)") +50 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_OH-/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 r1 = CALC_VALUE("R(T)_OH-") +40 r2 = CALC_VALUE("R(T)_H2O(l)") +50 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_18O_OH-/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 r1 = CALC_VALUE("R(18O)_OH-") +40 r2 = CALC_VALUE("R(18O)_H2O(l)") +50 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# H3O+ ratios +# +Alpha_D_H3O+/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 r1 = CALC_VALUE("R(D)_H3O+") +40 r2 = CALC_VALUE("R(D)_H2O(l)") +50 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_H3O+/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 r1 = CALC_VALUE("R(T)_H3O+") +40 r2 = CALC_VALUE("R(T)_H2O(l)") +50 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_18O_H3O+/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 r1 = CALC_VALUE("R(18O)_H3O+") +40 r2 = CALC_VALUE("R(18O)_H2O(l)") +50 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# O2(aq) ratios +# +Alpha_18O_O2(aq)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(18O)_O2(aq)") +60 r2 = CALC_VALUE("R(18O)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# H2(aq) ratios +# +Alpha_D_H2(aq)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_H2(aq)") +60 r2 = CALC_VALUE("R(D)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_H2(aq)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(T)_H2(aq)") +60 r2 = CALC_VALUE("R(T)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# CO2(aq) ratios +# +Alpha_18O_CO2(aq)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(18O)_CO2(aq)") +50 r2 = CALC_VALUE("R(18O)_H2O(l)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_13C_CO2(aq)/CO2(g) + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(13C)_CO2(aq)") +50 r2 = CALC_VALUE("R(13C)_CO2(g)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_14C_CO2(aq)/CO2(g) + -start +10 alpha = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(14C)_CO2(aq)") +50 r2 = CALC_VALUE("R(14C)_CO2(g)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# HCO3- ratios +# +Alpha_D_HCO3-/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(D)_HCO3-") +50 r2 = CALC_VALUE("R(D)_H2O(l)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_HCO3-/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(T)_HCO3-") +50 r2 = CALC_VALUE("R(T)_H2O(l)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_18O_HCO3-/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(18O)_HCO3-") +50 r2 = CALC_VALUE("R(18O)_H2O(l)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_18O_HCO3-/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(18O)_HCO3-") +50 r2 = CALC_VALUE("R(18O)_CO2(aq)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_13C_HCO3-/CO2(g) + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(13C)_HCO3-") +50 r2 = CALC_VALUE("R(13C)_CO2(g)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_13C_HCO3-/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(13C)_HCO3-") +50 r2 = CALC_VALUE("R(13C)_CO2(aq)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_14C_HCO3-/CO2(g) + -start +10 alpha = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(14C)_HCO3-") +50 r2 = CALC_VALUE("R(14C)_CO2(g)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_14C_HCO3-/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(14C)_HCO3-") +50 r2 = CALC_VALUE("R(14C)_CO2(aq)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# CO3-2 ratios +# +Alpha_18O_CO3-2/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(18O)_CO3-2") +50 r2 = CALC_VALUE("R(18O)_H2O(l)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_18O_CO3-2/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(18O)_CO3-2") +50 r2 = CALC_VALUE("R(18O)_CO2(aq)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_13C_CO3-2/CO2(g) + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(13C)_CO3-2") +50 r2 = CALC_VALUE("R(13C)_CO2(g)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_13C_CO3-2/CO2(aq) #? + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(13C)_CO3-2") +50 r2 = CALC_VALUE("R(13C)_CO2(aq)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_14C_CO3-2/CO2(g) + -start +10 alpha = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(14C)_CO3-2") +50 r2 = CALC_VALUE("R(14C)_CO2(g)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_14C_CO3-2/CO2(aq) #? + -start +10 alpha = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(14C)_CO3-2") +50 r2 = CALC_VALUE("R(14C)_CO2(aq)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# CH4(aq) ratios +# +Alpha_D_CH4(aq)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_CH4(aq)") +60 r2 = CALC_VALUE("R(D)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_CH4(aq)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(T)_CH4(aq)") +60 r2 = CALC_VALUE("R(T)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_13C_CH4(aq)/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(13C)_CH4(aq)") +60 r2 = CALC_VALUE("R(13C)_CO2(aq)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_14C_CH4(aq)/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(14C)_CH4(aq)") +60 r2 = CALC_VALUE("R(14C)_CO2(aq)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# HSO4-2 ratios +# +Alpha_D_HSO4-/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (TOT("S(6)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_HSO4-") +60 r2 = CALC_VALUE("R(D)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_HSO4-/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (TOT("S(6)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(T)_HSO4-") +60 r2 = CALC_VALUE("R(T)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_34S_HSO4-/SO4-2 + -start +10 alpha = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (TOT("S(6)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(34S)_HSO4-") +60 r2 = CALC_VALUE("R(34S)_SO4-2") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# S-2 ratios +# +Alpha_34S_S-2/HS- + -start +10 alpha = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (TOT("S(-2)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(34S)_S-2") +60 r2 = CALC_VALUE("R(34S)_HS-") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +# +# HS- ratios +# +Alpha_D_HS-/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (TOT("S(-2)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_HS-") +60 r2 = CALC_VALUE("R(D)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_HS-/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (TOT("S(-2)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(T)_HS-") +60 r2 = CALC_VALUE("R(T)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_34S_HS-/SO4-2 + -start +10 alpha = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (TOT("S(6)") <= 0) THEN GOTO 1000 +40 if (TOT("S(-2)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(34S)_HS-") +60 r2 = CALC_VALUE("R(34S)_SO4-2") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# H2S ratios +# +Alpha_D_H2S(aq)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (TOT("S(-2)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_H2S(aq)") +60 r2 = CALC_VALUE("R(D)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_D_H2S(aq)/HS- + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (TOT("S(-2)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_H2S(aq)") +60 r2 = CALC_VALUE("R(D)_HS-") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_H2S(aq)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (TOT("S(-2)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(T)_H2S(aq)") +60 r2 = CALC_VALUE("R(T)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_H2S(aq)/HS- + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (TOT("S(-2)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(T)_H2S(aq)") +60 r2 = CALC_VALUE("R(T)_HS-") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_34S_H2S(aq)/HS- + -start +10 alpha = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (TOT("S(-2)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(34S)_H2S(aq)") +60 r2 = CALC_VALUE("R(34S)_HS-") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# NO3- ratios +# +Alpha_15N_NO2-/NO3- + -start +10 alpha = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 1000 +30 if (TOT("N(5)") <= 0) THEN GOTO 1000 +40 if (TOT("N(3)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(15N)_NO2-") +60 r2 = CALC_VALUE("R(15N)_NO3-") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# N2(aq) ratios +# +Alpha_15N_N2(aq)/NO3- + -start +10 alpha = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 1000 +30 if (TOT("N(5)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(15N)_N2(aq)") +60 r2 = CALC_VALUE("R(15N)_NO3-") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# NH3(aq) ratios +# +Alpha_D_NH3(aq)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (TOT("N(-3)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_NH3(aq)") +60 r2 = CALC_VALUE("R(D)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_NH3(aq)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (TOT("N(-3)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(T)_NH3(aq)") +60 r2 = CALC_VALUE("R(T)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_15N_NH3(aq)/NO3- + -start +10 alpha = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 1000 +30 if (TOT("N(-3)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(15N)_NH3(aq)") +60 r2 = CALC_VALUE("R(15)_NO3-") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# NH4+ ratios +# +Alpha_D_NH4+/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (TOT("N(-3)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_NH4+") +60 r2 = CALC_VALUE("R(D)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_NH4+/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (TOT("N(-3)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(T)_NH4+") +60 r2 = CALC_VALUE("R(T)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_15N_NH4+/NO3- + -start +10 alpha = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 1000 +30 if (TOT("N(5)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(15N)_NH4+") +60 r2 = CALC_VALUE("R(15N)_NO3-") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_15N_NH4+/NH3(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 1000 +30 if (TOT("N(5)") <= 0) THEN GOTO 1000 +40 if (TOT("N(-3)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(15N)_NH4+") +60 r2 = CALC_VALUE("R(15N)_NH3(aq)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# Ratios for minerals and gases +# +# +# H2O(g) ratios +# +Alpha_D_H2O(g)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(D)_H2O(g)") +50 r2 = CALC_VALUE("R(D)_H2O(l)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_H2O(g)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(T)_H2O(g)") +50 r2 = CALC_VALUE("R(T)_H2O(l)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_18O_H2O(g)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(18O)_H2O(g)") +50 r2 = CALC_VALUE("R(18O)_H2O(l)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# O2(g) ratios +# +Alpha_18O_O2(aq)/O2(g) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (GAS("O2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("O[18O](g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(18O)_O2(aq)") +60 r2 = CALC_VALUE("R(18O)_O2(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_18O_O2(g)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (GAS("O2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("O[18O](g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(18O)_O2(g)") +60 r2 = CALC_VALUE("R(18O)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +# +# H2(g) ratios +# +Alpha_D_H2(g)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("H2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("HD(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_H2(g)") +60 r2 = CALC_VALUE("R(D)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_H2(g)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (GAS("H2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("HT(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(T)_H2(g)") +60 r2 = CALC_VALUE("R(T)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_D_H2(aq)/H2(g) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("H2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("HD(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_H2(aq)") +60 r2 = CALC_VALUE("R(D)_H2(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_H2(aq)/H2(g) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (GAS("H2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("HT(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(T)_H2(aq)") +60 r2 = CALC_VALUE("R(T)_H2(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# CO2(g) ratios +# +Alpha_18O_CO2(g)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("CO[18O](g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(18O)_CO2(g)") +60 r2 = CALC_VALUE("R(18O)_H2O(l)") +70 if (r1 <= 0) THEN GOTO 1000 +80 if (r2 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_18O_CO2(g)/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("CO[18O](g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(18O)_CO2(g)") +60 r2 = CALC_VALUE("R(18O)_CO2(aq)") +70 if (r1 <= 0) THEN GOTO 1000 +80 if (r2 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_13C_CO2(g)/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("[13C]O2(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(13C)_CO2(g)") +60 r2 = CALC_VALUE("R(13C)_CO2(aq)") +70 if (r1 <= 0) THEN GOTO 1000 +80 if (r2 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_14C_CO2(g)/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("[134]O2(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(14C)_CO2(g)") +60 r2 = CALC_VALUE("R(14C)_CO2(aq)") +70 if (r1 <= 0) THEN GOTO 1000 +80 if (r2 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# Calcite ratios +# +Alpha_18O_Calcite/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(18O)_Calcite") +50 r2 = CALC_VALUE("R(18O)_H2O(l)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_18O_Calcite/CO3-2 + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(18O)_Calcite") +50 r2 = CALC_VALUE("R(18O)_CO3-2") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_13C_Calcite/CO2(g) + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +35 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(13C)_Calcite") +50 r2 = CALC_VALUE("R(13C)_CO2(g)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_13C_Calcite/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(13C)_Calcite") +50 r2 = CALC_VALUE("R(13C)_CO2(aq)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_13C_Calcite/CO3-2 + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(13C)_Calcite") +50 r2 = CALC_VALUE("R(13C)_CO3-2") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_14C_Calcite/CO2(g) + -start +10 alpha = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +35 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(14C)_Calcite") +50 r2 = CALC_VALUE("R(14C)_CO2(g)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_14C_Calcite/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(14C)_Calcite") +50 r2 = CALC_VALUE("R(14C)_CO2(aq)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_14C_Calcite/CO3-2 + -start +10 alpha = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(14C)_Calcite") +50 r2 = CALC_VALUE("R(14C)_CO3-2") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# Pyrite ratios +# +Alpha_34S_Pyrite/HS- + -start +10 alpha = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (S_S("Pyrite") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(34S)_Pyrite") +50 r2 = CALC_VALUE("R(34S)_HS-") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# CH4(g) ratios +# +Alpha_D_CH4(aq)/CH4(g) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 if (GAS("CH3D(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_CH4(aq)") +60 r2 = CALC_VALUE("R(D)_CH4(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_D_CH4(g)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 if (GAS("CH3D(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_CH4(g)") +60 r2 = CALC_VALUE("R(D)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_CH4(aq)/CH4(g) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 if (GAS("CH3T(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(T)_CH4(aq)") +60 r2 = CALC_VALUE("R(T)_CH4(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_CH4(g)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 if (GAS("CH3T(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(T)_CH4(g)") +60 r2 = CALC_VALUE("R(T)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_13C_CH4(g)/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 if (GAS("[13C]H4(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(13C)_CH4(g)") +60 r2 = CALC_VALUE("R(13C)_CO2(aq)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_13C_CH4(aq)/CH4(g) + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 if (GAS("[13C]H4(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(13C)_CH4(aq)") +60 r2 = CALC_VALUE("R(13C)_CH4(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_14C_CH4(g)/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 if (GAS("[14C]H4(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(14C)_CH4(g)") +60 r2 = CALC_VALUE("R(14C)_CO2(aq)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_14C_CH4(aq)/CH4(g) + -start +10 alpha = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 if (GAS("[14C]H4(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(14C)_CH4(aq)") +60 r2 = CALC_VALUE("R(14C)_CH4(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# H2S(g) ratios +# +Alpha_D_H2S(g)/H2S(aq) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (TOT("S(-2)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_H2S(g)") +60 r2 = CALC_VALUE("R(D)_H2S(aq)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_H2S(g)/H2S(aq) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (TOT("S(-2)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(T)_H2S(g)") +60 r2 = CALC_VALUE("R(T)_H2S(aq)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_34S_H2S(g)/H2S(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (TOT("S(6)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(34S)_H2S(g)") +60 r2 = CALC_VALUE("R(34S)_H2S(aq)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# Gypsum ratios +# +Alpha_34S_Gypsum/SO4-2 + -start +10 alpha = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (TOT("S(6)") <= 0) THEN GOTO 1000 +40 if (S_S("Gypsum") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(34S)_Gypsum") +60 r2 = CALC_VALUE("R(34S)_SO4-2") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# Anhydrite ratios +# +Alpha_34S_Anhydrite/SO4-2 + -start +10 alpha = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (TOT("S(6)") <= 0) THEN GOTO 1000 +40 if (S_S("Anhydrite") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(34S)_Anhydrite") +60 r2 = CALC_VALUE("R(34S)_SO4-2") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# N2(g) ratios +# +Alpha_15N_N2(g)/N2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 1000 +30 if (TOT("N(0)") <= 0) THEN GOTO 1000 +40 if (GAS("N2(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(15N)_N2(g)") +60 r2 = CALC_VALUE("R(15N)_N2(aq)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +# +# NH3(g) ratios +# +Alpha_D_NH3(g)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (TOT("N(-3)") <= 0) THEN GOTO 1000 +40 if (GAS("NH3(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_NH3(g)") +60 r2 = CALC_VALUE("R(D)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_T_NH3(g)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 1000 +30 if (TOT("N(-3)") <= 0) THEN GOTO 1000 +40 if (GAS("NH3(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(T)_NH3(g)") +60 r2 = CALC_VALUE("R(T)_H2O(l)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +Alpha_15N_NH3(g)/NH3(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 1000 +30 if (TOT("N(-3)") <= 0) THEN GOTO 1000 +40 if (GAS("NH3(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(15N)_NH3(g)") +60 r2 = CALC_VALUE("R(15N)_NH3(aq)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end +############################################################################################### +SOLUTION_SPECIES +############################################################################################### +D2O = D2O + -activity_water + log_k 0 + +HTO = HTO + -activity_water + log_k 0 + +H2[18O] = H2[18O] + -activity_water + log_k 0 + +CO2 = CO2 + log_k 0 + +[13C]O2 = [13C]O2 + log_k 0 + +[14C]O2 = [14C]O2 + log_k 0 + +[34S]O4-2 = [34S]O4-2 + log_k 0.0 + -gamma 5.0000 -0.0400 + +[15N]O3- = [15N]O3- + log_k 0.0 + -gamma 3.0000 0.0000 + +# +# H2O reactions +# last update July 31, 2006 +# checked September 19, 2006 +# +0.5H2O + 0.5D2O = HDO + log_k 0.301029995663 # log10(2) + -activity_water + +HDO + HTO = DTO + H2O + -mole_balance DTO + log_k -0.301029995663 # log10(1/2) + -activity_water + +2HTO = T2O + H2O + -mole_balance T2O + log_k -0.6020599913279623960 # log10(1/4) + -activity_water + +H2[18O] + HDO = HD[18O] + H2O + -mole_balance HD[18O] + log_k 0.0 + -activity_water + +H2[18O] + HTO = HT[18O] + H2O + -mole_balance HT[18O] + log_k 0.0 + -activity_water + +DTO + H2[18O] = DT[18O] + H2O + -mole_balance DT[18O] + log_k 0.0 + -activity_water + +D2O + H2[18O] = D2[18O] + H2O + -mole_balance D2[18O] + log_k 0.0 + -activity_water + +H2[18O] + T2O = T2[18O] + H2O + -mole_balance T2[18O] + log_k 0.0 + -activity_water +# +# OH- reactions +# last update July 31, 2006 +# checked September 19, 2006 +# +OH- + HDO = OD- + H2O + -mole_balance OD + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_D_OH-/H2O(l) 1.0 + -gamma 3.5000 0.0000 + +OH- + HTO = OT- + H2O + -mole_balance OT + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_T_OH-/H2O(l) 1.0 + -gamma 3.5000 0.0000 + +OH- + H2[18O] = [18O]H- + H2O + -mole_balance [18O]H + -add_logk Log_alpha_18O_OH-/H2O(l) 1.0 + -gamma 3.5000 0.0000 + +[18O]H- + OD- = [18O]D- + OH- + -mole_balance [18O]D + log_k 0.0 + -gamma 3.5000 0.0000 + +[18O]H- + OT- = [18O]T- + OH- + -mole_balance [18O]T + log_k 0.0 + -gamma 3.5000 0.0000 +# +# H3O+ reactions +# last update July 31, 2006 +# checked September 19, 2006 +# +H3O+ + HDO = H2DO+ + H2O + -mole_balance H2DO + log_k 0.176091259055 # log10(1.5) + -add_logk Log_alpha_D_H3O+/H2O(l) 1.0 + -gamma 9.0000 0.0000 + +2H2DO+ = HD2O+ + H3O+ + -mole_balance HD2O + log_k -0.477121254719662 # log10(1/3) + -gamma 9.0000 0.0000 + +H2DO+ + HD2O+ = D3O+ + H3O+ + -mole_balance D3O + log_k -0.954242509439324 # log10(1/9) + -gamma 9.0000 0.0000 + +H3O+ + HTO = H2TO+ + H2O + -mole_balance H2TO + log_k 0.176091259055 # log10(1.5) + -add_logk Log_alpha_T_H3O+/H2O(l) 1.0 + -gamma 9.0000 0.0000 + +2H2TO+ = HT2O+ + H3O+ + -mole_balance HT2O + log_k -0.477121254719662 # log10(1/3) + -gamma 9.0000 0.0000 + +H2TO+ + HT2O+ = T3O+ + H3O+ + -mole_balance T3O + log_k -0.954242509439324 # log10(1/9) + -gamma 9.0000 0.0000 + +H2TO+ + H2DO+ = HDTO+ + H3O+ + -mole_balance HDTO + log_k -0.477121254719662 # log10(1/3) + -gamma 9.0000 0.0000 + +H2TO+ + HD2O+ = D2TO+ + H3O+ + -mole_balance D2TO + log_k -0.477121254719662 # log10(1/3) + -gamma 9.0000 0.0000 + +H2DO+ + HT2O+ = DT2O+ + H3O+ + -mole_balance DT2O + log_k -0.477121254719662 # log10(1/3) + -gamma 9.0000 0.0000 + +H3O+ + H2[18O] = H3[18O]+ + H2O + -mole_balance H3[18O] + -add_logk Log_alpha_18O_H3O+/H2O(l) 1.0 + -gamma 9.0000 0.0000 + +H3[18O]+ + H2DO+ = H2D[18O]+ + H3O+ + -mole_balance H2D[18O] + log_k 0.0 + -gamma 9.0000 0.0000 + +H3[18O]+ + HD2O+ = HD2[18O]+ + H3O+ + -mole_balance HD2[18O] + log_k 0.0 + -gamma 9.0000 0.0000 + +H3[18O]+ + D3O+ = D3[18O]+ + H3O+ + -mole_balance D3[18O] + log_k 0.0 + -gamma 9.0000 0.0000 + +H3[18O]+ + H2TO+ = H2T[18O]+ + H3O+ + -mole_balance H2T[18O] + log_k 0.0 + -gamma 9.0000 0.0000 + +H3[18O]+ + HT2O+ = HT2[18O]+ + H3O+ + -mole_balance HT2[18O] + log_k 0.0 + -gamma 9.0000 0.0000 + +H3[18O]+ + T3O+ = T3[18O]+ + H3O+ + -mole_balance T3[18O] + log_k 0.0 + -gamma 9.0000 0.0000 + +H3[18O]+ + HDTO+ = HDT[18O]+ + H3O+ + -mole_balance HDT[18O] + log_k 0.0 + -gamma 9.0000 0.0000 + +H3[18O]+ + D2TO+ = D2T[18O]+ + H3O+ + -mole_balance D2T[18O] + log_k 0.0 + -gamma 9.0000 0.0000 + +H3[18O]+ + DT2O+ = DT2[18O]+ + H3O+ + -mole_balance DT2[18O] + log_k 0.0 + -gamma 9.0000 0.0000 + +# +# O2 reactions +# last update July 31, 2006 +# checked September 19, 2006 +# + +O2 + H2[18O] = O[18O] + H2O + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_18O_O2(aq)/H2O(l) 1.0 + -mole_balance O(0)[18O](0) + +2O[18O] = [18O]2 + O2 + log_k -0.602059991327962396 # -log10(4) + -mole_balance [18O](0)2 +# +# H2 reactions +# last update July 31, 2006 +# checked September 19, 2006 +# +H2 + HDO = HD + H2O + -mole_balance H(0)D(0) + -add_logk Log_alpha_D_H2(aq)/H2O(l) 1.0 + +2HD = D2 + H2 + -mole_balance D(0)2 + log_k -0.602059991327962396 # -log10(4) + +H2 + HTO = HT + H2O + -mole_balance H(0)T(0) + -add_logk Log_alpha_T_H2(aq)/H2O(l) 1.0 + +2HT = T2 + H2 + -mole_balance T(0)2 + log_k -0.602059991327962396 # -log10(4) + +HT + HD = DT + H2 + -mole_balance D(0)T(0) + log_k -0.301029995663 # -log10(2) +# +# CO2 reactions +# last update July 31, 2006 +# Checked September 19, 2006 +# +CO2 + H2[18O] = CO[18O] + H2O + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_18O_CO2(aq)/H2O(l) 1.0 + +2CO[18O] = C[18O]2 + CO2 + log_k -0.6020599913279623960 # log10(1/4) + +[13C]O2 + CO[18O] = [13C]O[18O] + CO2 + log_k 0 + +[13C]O2 + C[18O]2 = [13C][18O]2 + CO2 + log_k 0 + +[14C]O2 + CO[18O] = [14C]O[18O] + CO2 + log_k 0 + +[14C]O2 + C[18O]2 = [14C][18O]2 + CO2 + log_k 0 +# +# HCO3- reactions +# last update July 31, 2006 +# Checked September 19, 2006 +# +HCO3- + H2[18O] = HCO2[18O]- + H2O + -add_logk Log_alpha_18O_HCO3-/H2O(l) 1.0 + +HCO2[18O]- = HCO[18O]O- +HCO2[18O]- = HC[18O]O2- +2HCO2[18O]- = HCO[18O]2- + HCO3- +HCO[18O]2- = HC[18O]O[18O]- +HCO[18O]2- = HC[18O]2O- +3HCO2[18O]- = HC[18O]3- + 2HCO3- + +HDO + HCO3- = DCO3- + H2O + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 + +DCO3- + HCO2[18O]- = DCO2[18O]- + HCO3- +DCO3- + HCO[18O]O- = DCO[18O]O- + HCO3- +DCO3- + HC[18O]O2- = DC[18O]O2- + HCO3- +DCO3- + HCO[18O]2- = DCO[18O]2- + HCO3- +DCO3- + HC[18O]O[18O]- = DC[18O]O[18O]- + HCO3- +DCO3- + HC[18O]2O- = DC[18O]2O- + HCO3- +DCO3- + HC[18O]3- = DC[18O]3- + HCO3- + +HTO + HCO3- = TCO3- + H2O + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_T_HCO3-/H2O(l) 1.0 + +TCO3- + HCO2[18O]- = TCO2[18O]- + HCO3- +TCO3- + HCO[18O]O- = TCO[18O]O- + HCO3- +TCO3- + HC[18O]O2- = TC[18O]O2- + HCO3- +TCO3- + HCO[18O]2- = TCO[18O]2- + HCO3- +TCO3- + HC[18O]O[18O]- = TC[18O]O[18O]- + HCO3- +TCO3- + HC[18O]2O- = TC[18O]2O- + HCO3- +TCO3- + HC[18O]3- = TC[18O]3- + HCO3- + +HCO3- + [13C]O2 = H[13C]O3- + CO2 + -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0 + +H[13C]O3- + HCO2[18O]- = H[13C]O2[18O]- + HCO3- +H[13C]O3- + HCO[18O]O- = H[13C]O[18O]O- + HCO3- +H[13C]O3- + HC[18O]O2- = H[13C][18O]O2- + HCO3- +H[13C]O3- + HCO[18O]2- = H[13C]O[18O]2- + HCO3- +H[13C]O3- + HC[18O]O[18O]- = H[13C][18O]O[18O]- + HCO3- +H[13C]O3- + HC[18O]2O- = H[13C][18O]2O- + HCO3- +H[13C]O3- + HC[18O]3- = H[13C][18O]3- + HCO3- +DCO3- + H[13C]O3- = D[13C]O3- + HCO3- +H[13C]O3- + DCO2[18O]- = D[13C]O2[18O]- + HCO3- +H[13C]O3- + DCO[18O]O- = D[13C]O[18O]O- + HCO3- +H[13C]O3- + DC[18O]O2- = D[13C][18O]O2- + HCO3- +H[13C]O3- + DCO[18O]2- = D[13C]O[18O]2- + HCO3- +H[13C]O3- + DC[18O]O[18O]- = D[13C][18O]O[18O]- + HCO3- +H[13C]O3- + DC[18O]2O- = D[13C][18O]2O- + HCO3- +H[13C]O3- + DC[18O]3- = D[13C][18O]3- + HCO3- +TCO3- + H[13C]O3- = T[13C]O3- + HCO3- +H[13C]O3- + TCO2[18O]- = T[13C]O2[18O]- + HCO3- +H[13C]O3- + TCO[18O]O- = T[13C]O[18O]O- + HCO3- +H[13C]O3- + TC[18O]O2- = T[13C][18O]O2- + HCO3- +H[13C]O3- + TCO[18O]2- = T[13C]O[18O]2- + HCO3- +H[13C]O3- + TC[18O]O[18O]- = T[13C][18O]O[18O]- + HCO3- +H[13C]O3- + TC[18O]2O- = T[13C][18O]2O- + HCO3- +H[13C]O3- + TC[18O]3- = T[13C][18O]3- + HCO3- + +HCO3- + [14C]O2 = H[14C]O3- + CO2 + -add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0 + +H[14C]O3- + HCO2[18O]- = H[14C]O2[18O]- + HCO3- +H[14C]O3- + HCO[18O]O- = H[14C]O[18O]O- + HCO3- +H[14C]O3- + HC[18O]O2- = H[14C][18O]O2- + HCO3- +H[14C]O3- + HCO[18O]2- = H[14C]O[18O]2- + HCO3- +H[14C]O3- + HC[18O]O[18O]- = H[14C][18O]O[18O]- + HCO3- +H[14C]O3- + HC[18O]2O- = H[14C][18O]2O- + HCO3- +H[14C]O3- + HC[18O]3- = H[14C][18O]3- + HCO3- +DCO3- + H[14C]O3- = D[14C]O3- + HCO3- +H[14C]O3- + DCO2[18O]- = D[14C]O2[18O]- + HCO3- +H[14C]O3- + DCO[18O]O- = D[14C]O[18O]O- + HCO3- +H[14C]O3- + DC[18O]O2- = D[14C][18O]O2- + HCO3- +H[14C]O3- + DCO[18O]2- = D[14C]O[18O]2- + HCO3- +H[14C]O3- + DC[18O]O[18O]- = D[14C][18O]O[18O]- + HCO3- +H[14C]O3- + DC[18O]2O- = D[14C][18O]2O- + HCO3- +H[14C]O3- + DC[18O]3- = D[14C][18O]3- + HCO3- +TCO3- + H[14C]O3- = T[14C]O3- + HCO3- +H[14C]O3- + TCO2[18O]- = T[14C]O2[18O]- + HCO3- +H[14C]O3- + TCO[18O]O- = T[14C]O[18O]O- + HCO3- +H[14C]O3- + TC[18O]O2- = T[14C][18O]O2- + HCO3- +H[14C]O3- + TCO[18O]2- = T[14C]O[18O]2- + HCO3- +H[14C]O3- + TC[18O]O[18O]- = T[14C][18O]O[18O]- + HCO3- +H[14C]O3- + TC[18O]2O- = T[14C][18O]2O- + HCO3- +H[14C]O3- + TC[18O]3- = T[14C][18O]3- + HCO3- +# +# CO3-2 reactions +# last update July 31, 2006 +# Checked September 19, 2006 +# +CO3-2 + H2[18O] = CO2[18O]-2 + H2O + log_k 0.477121254719 # log10(3) + -add_logk Log_alpha_18O_CO3-2/H2O(l) 1.0 + +2CO2[18O]-2 = CO[18O]2-2 + CO3-2 + log_k -0.477121254719 # -log10(3) + +CO2[18O]-2 + CO[18O]2-2 = C[18O]3-2 + CO3-2 + log_k -0.954242509439324 # log10(1/9) + +CO3-2 + [13C]O2 = [13C]O3-2 + CO2 + -add_logk Log_alpha_13C_CO3-2/CO2(aq) 1.0 + +[13C]O3-2 + CO2[18O]-2 = [13C]O2[18O]-2 + CO3-2 + log_k 0.0 + +[13C]O3-2 + CO[18O]2-2 = [13C]O[18O]2-2 + CO3-2 + log_k 0.0 + +[13C]O3-2 + C[18O]3-2 = [13C][18O]3-2 + CO3-2 + log_k 0.0 + +CO3-2 + [14C]O2 = [14C]O3-2 + CO2 + -add_logk Log_alpha_14C_CO3-2/CO2(aq) 1.0 + +[14C]O3-2 + CO2[18O]-2 = [14C]O2[18O]-2 + CO3-2 + log_k 0.0 + +[14C]O3-2 + CO[18O]2-2 = [14C]O[18O]2-2 + CO3-2 + log_k 0.0 + +[14C]O3-2 + C[18O]3-2 = [14C][18O]3-2 + CO3-2 + log_k 0.0 +# +# CH4 reactions +# Updated September 19, 2006 +# Checked September 19, 2006 +# +CH4 + HDO = CH3D + H2O + log_k 0.301029995663981198 # log10(2) + -add_logk Log_alpha_D_CH4(aq)/H2O(l) 1.0 + +2CH3D = CH2D2 + CH4 + log_k -0.42596873227228 # log10(3/8) + +3CH3D = CHD3 + 2CH4 + log_k -1.20411998265 # log10(1/16) + +4CH3D = CD4 + 3CH4 + log_k -2.408239965311 # log10(1/256) + +CH4 + HTO = CH3T + H2O + log_k 0.301029995663981198 # log10(2) + -add_logk Log_alpha_T_CH4(aq)/H2O(l) 1.0 + +2CH3T = CH2T2 + CH4 + log_k -0.42596873227228 # log10(3/8) + +3CH3T = CHT3 + 2CH4 + log_k -1.20411998265 # log10(1/16) + +4CH3T = CT4 + 3CH4 + log_k -2.408239965311 # log10(1/256) +# +# Added mixed DT C methane species May 19, 2006 +# +CH3T + CHD3 = CD3T + CH4 + log_k -0.602059991327962396 # -log10(4) + +CH2T2 + CH2D2 = CD2T2 + CH4 + log_k -0.7781512503836 # -log10(6) + +CHT3 + CH3D = CDT3 + CH4 + log_k -0.602059991327962396 # -log10(4) + +[13C]O2 + CH4 = [13C]H4 + CO2 + -add_logk Log_alpha_13C_CH4(aq)/CO2(aq) 1.0 + +[13C]H4 + CH3D = [13C]H3D + CH4 +[13C]H4 + CH2D2 = [13C]H2D2 + CH4 +[13C]H4 + CHD3 = [13C]HD3 + CH4 +[13C]H4 + CD4 = [13C]D4 + CH4 +[13C]H4 + CH3T = [13C]H3T + CH4 +[13C]H4 + CH2T2 = [13C]H2T2 + CH4 +[13C]H4 + CHT3 = [13C]HT3 + CH4 +[13C]H4 + CT4 = [13C]T4 + CH4 +[13C]H4 + CD3T = [13C]D3T + CH4 +[13C]H4 + CD2T2 = [13C]D2T2 + CH4 +[13C]H4 + CDT3 = [13C]DT3 + CH4 + +[14C]O2 + CH4 = [14C]H4 + CO2 + -add_logk Log_alpha_14C_CH4(aq)/CO2(aq) 1.0 +# +# Added mixed DT 14C methane species May 19, 2006 +# +[14C]H4 + CH3D = [14C]H3D + CH4 +[14C]H4 + CH2D2 = [14C]H2D2 + CH4 +[14C]H4 + CHD3 = [14C]HD3 + CH4 +[14C]H4 + CD4 = [14C]D4 + CH4 +[14C]H4 + CH3T = [14C]H3T + CH4 +[14C]H4 + CH2T2 = [14C]H2T2 + CH4 +[14C]H4 + CHT3 = [14C]HT3 + CH4 +[14C]H4 + CT4 = [14C]T4 + CH4 +[14C]H4 + CD3T = [14C]D3T + CH4 +[14C]H4 + CD2T2 = [14C]D2T2 + CH4 +[14C]H4 + CDT3 = [14C]DT3 + CH4 +# +# HSO4- reactions +# Updated September 28, 2006 +# Checked September 28, 2006 +# +HSO4- + HDO = DSO4- + H2O + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_D_HSO4-/H2O(l) 1.0 + -mole_balance DS(6)O4- + +HSO4- + HTO = TSO4- + H2O + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_T_HSO4-/H2O(l) 1.0 + -mole_balance TS(6)O4- + +[34S]O4-2 + HSO4- = H[34S]O4- + SO4-2 + -add_logk Log_alpha_34S_HSO4-/SO4-2 1.0 + -mole_balance H[34S](6)O4- + +H[34S]O4- + DSO4- = D[34S]O4- + HSO4- + -mole_balance D[34S](6)O4 + +H[34S]O4- + TSO4- = T[34S]O4- + HSO4- + -mole_balance T[34S](6)O4- +# +# S-2 reactions +# +S-2 + H[34S]- = [34S]-2 + HS- + -add_logk Log_alpha_34S_S-2/HS- 1.0 + -mole_balance [34S](-2) + -gamma 5.0000 0.0000 +# +# HS- reactions +# +HS- + HDO = DS- + H2O + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_D_HS-/H2O(l) 1.0 + -mole_balance DS(-2) + -gamma 3.5000 0.0000 + +HS- + HTO = TS- + H2O + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_T_HS-/H2O(l) 1.0 + -mole_balance TS(-2) + -gamma 3.5000 0.0000 + +HS- + [34S]O4-2 = H[34S]- + SO4-2 + -add_logk Log_alpha_34S_HS-/SO4-2 1.0 + -mole_balance H[34S](-2) + -gamma 3.5000 0.0000 + +H[34S]- + DS- = D[34S]- + HS- + -gamma 3.5000 0.0000 + -mole_balance D[34S](-2) + +H[34S]- + TS- = T[34S]- + HS- + -gamma 3.5000 0.0000 + -mole_balance T[34S](-2) +# +# H2S reactions +# +H2S + HDO = HDS + H2O + -add_logk Log_alpha_D_H2S(aq)/H2O(l) 1.0 + -mole_balance HDS(-2) + +2HDS = D2S + H2S + log_k -0.602059991327962396 # -log10(4) + -mole_balance D2S(-2) + +H2S + HTO = HTS + H2O + -add_logk Log_alpha_T_H2S(aq)/H2O(l) 1.0 + -mole_balance HTS(-2) + +2HTS = T2S + H2S + log_k -0.602059991327962396 # -log10(4) + -mole_balance T2S(-2) + +HDS + HTS = DTS + H2S + log_k -0.301029995663 # log10(1/2) + -mole_balance DTS(-2) + +H[34S]- + H2S = H2[34S] + HS- + -add_logk Log_alpha_34S_H2S(aq)/HS- 1.0 + -mole_balance H2[34S](-2) + +H2[34S] + HDS = HD[34S] + H2S + -mole_balance HD[34S](-2) + +H2[34S] + D2S = D2[34S] + H2S + -mole_balance D2[34S](-2) + +H2[34S] + HTS = HT[34S] + H2S + -mole_balance HT[34S](-2) + +H2[34S] + T2S = T2[34S] + H2S + -mole_balance T2[34S](-2) + +H2[34S] + DTS = DT[34S] + H2S + -mole_balance DT[34S](-2) +# +# NO2- reactions +# Updated March 20, 2006 +# Updated September 19, 2006 +# Checked September 19, 2006 +# +[15N]O3- + NO2- = [15N]O2- + NO3- + -add_logk Log_alpha_15N_NO2-/NO3- 1.0 + -gamma 3.0000 0.0000 +# +# N2 reactions +# +N2 + [15N]O3- = N[15N] + NO3- + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_15N_N2(aq)/NO3- 1.0 + -mole_balance [15N](0)N(0) +2N[15N] = [15N]2 + N2 + log_k -0.602059991327962396 # -log10(4) + -mole_balance [15N](0)2 +# +# NH3 reactions +# +HDO + NH3 = NH2D + H2O + log_k 0.176091259055 # log10(1.5) + -add_logk Log_alpha_D_NH3(aq)/H2O(l) 1.0 + +2NH2D = NHD2 + NH3 + log_k -0.477121254719 # -log10(3) + +3NH2D = ND3 + 2NH3 + -logk -1.431363764158 # log10(1/27) + +HTO + NH3 = NH2T + H2O + log_k 0.176091259055 # log10(1.5) + -add_logk Log_alpha_T_NH3(aq)/H2O(l) 1.0 + +2NH2T = NHT2 + NH3 + log_k -0.477121254719662 # log10(1/3) + +3NH2T = NT3 + 2NH3 + -logk -1.431363764158 # log10(1/27) + +NHD2 + NH2T = ND2T + NH3 + log_k -0.477121254719 # -log10(3) + +NH2D + NHT2 = NDT2 + NH3 + log_k -0.477121254719 # -log10(3) + +# Checked September 19, 2006 + +NH3 + [15N]O3- = [15N]H3 + NO3- + -add_logk Log_alpha_15N_NH3(aq)/NO3- 1.0 + -mole_balance [15N](-3)H3 + +[15N]H3 + NH2D = [15N]H2D + NH3 +[15N]H3 + NHD2 = [15N]HD2 + NH3 +[15N]H3 + ND3 = [15N]D3 + NH3 +[15N]H3 + NH2T = [15N]H2T + NH3 +[15N]H3 + NHT2 = [15N]HT2 + NH3 +[15N]H3 + NT3 = [15N]T3 + NH3 +[15N]H3 + ND2T = [15N]D2T + NH3 +[15N]H3 + NDT2 = [15N]DT2 + NH3 +# +# NH4+ reactions +# Updated September 19, 2006 +# Checked September 19, 2006 +# +HDO + NH4+ = NH3D+ + H2O + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_D_NH4+/H2O(l) 1.0 + -mole_balance N(-3)H3D + -gamma 2.5000 0.0000 + +2NH3D+ = NH2D2+ + NH4+ + log_k -0.42596873227228 # log10(3/8) + -mole_balance N(-3)H2D2 + -gamma 2.5000 0.0000 + +3NH3D+ = NHD3+ + 2NH4+ + log_k -1.20411998265 # log10(1/16) + -mole_balance N(-3)HD3 + -gamma 2.5000 0.0000 + +4NH3D+ = ND4+ + 3NH4+ + log_k -2.408239965311 # log10(1/256) + -mole_balance N(-3)D4 + -gamma 2.5000 0.0000 + +HTO + NH4+ = NH3T+ + H2O + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_T_NH4+/H2O(l) 1.0 + -mole_balance N(-3)H3T + -gamma 2.5000 0.0000 + +2NH3T+ = NH2T2+ + NH4+ + log_k -0.42596873227228 # log10(3/8) + -mole_balance N(-3)H2T2 + -gamma 2.5000 0.0000 + +3NH3T+ = NHT3+ + 2NH4+ + log_k -1.20411998265 # log10(1/16) + -mole_balance N(-3)HT3 + -gamma 2.5000 0.0000 + +4NH3T+ = NT4+ + 3NH4+ + log_k -2.408239965311 # log10(1/256) + -mole_balance N(-3)T4 + -gamma 2.5000 0.0000 +# +# Updated September 19, 2006 +# Checked September 19, 2006 +# +NHD3+ + NH3T+ = ND3T+ + NH4+ + log_k -0.602059991327962396 # -log10(4) + -mole_balance N(-3)D3T + -gamma 2.5000 0.0000 + +NH2D2+ + NH2T2+ = ND2T2+ + NH4+ + log_k -0.7781512503836 # -log10(6) + -mole_balance N(-3)D2T2 + -gamma 2.5000 0.0000 + +NH3D+ + NHT3+ = NDT3+ + NH4+ + log_k -0.602059991327962396 # -log10(4) + -mole_balance N(-3)DT3 + -gamma 2.5000 0.0000 + +[15N]H3 + NH4+ = [15N]H4+ + NH3 + -add_logk Log_alpha_15N_NH4+/NH3(aq) 1.0 + -mole_balance [15N](-3)H4 + -gamma 2.5000 0.0000 + +[15N]H4+ + NH3D+ = [15N]H3D+ + NH4+ + -mole_balance [15N](-3)H3D + -gamma 2.5000 0.0000 + +[15N]H4+ + NH2D2+ = [15N]H2D2+ + NH4+ + -mole_balance [15N](-3)H2D2 + -gamma 2.5000 0.0000 + +[15N]H4+ + NHD3+ = [15N]HD3+ + NH4+ + -mole_balance [15N](-3)HD3 + -gamma 2.5000 0.0000 + +[15N]H4+ + ND4+ = [15N]D4+ + NH4+ + -mole_balance [15N](-3)D4+ + -gamma 2.5000 0.0000 + +[15N]H4+ + NH3T+ = [15N]H3T+ + NH4+ + -mole_balance [15N](-3)H3T + -gamma 2.5000 0.0000 + +[15N]H4+ + NH2T2+ = [15N]H2T2+ + NH4+ + -mole_balance [15N](-3)H2T2 + -gamma 2.5000 0.0000 + +[15N]H4+ + NHT3+ = [15N]HT3+ + NH4+ + -mole_balance [15N](-3)HT3 + -gamma 2.5000 0.0000 + +[15N]H4+ + NT4+ = [15N]T4+ + NH4+ + -mole_balance [15N](-3)T4+ + -gamma 2.5000 0.0000 + +[15N]H4+ + ND3T+ = [15N]D3T+ + NH4+ + -mole_balance [15N](-3)D3T + -gamma 2.5000 0.0000 + +[15N]H4+ + ND2T2+ = [15N]D2T2+ + NH4+ + -mole_balance [15N](-3)D2T2 + -gamma 2.5000 0.0000 + +[15N]H4+ + NDT3+ = [15N]DT3+ + NH4+ + -mole_balance [15N](-3)DT3 + -gamma 2.5000 0.0000 +# +# Missing NH4SO4- reactions +# +# +# Missing PO4-2 reactions +# +# +# Missing HPO4-2 reactions +# +# +# Missing H2PO4- reactions +# +# +# Added HF reactions 16Dec09 +# +HF + HDO = DF + H2O +HF + HTO = TF + H2O +# +# Added HF2- reactions 16Dec09 +# +HF2- + HDO = DF2- + H2O +HF2- + HTO = TF2- + H2O +# +# CaOH reactions +# +CaOH+ + [18O]H- = Ca[18O]H+ + OH- + -mole_balance Ca[18O]H +CaOH+ + OD- = CaOD+ + OH- + -mole_balance CaOD +CaOH+ + [18O]D- = Ca[18O]D+ + OH- + -mole_balance Ca[18O]D +CaOH+ + OT- = CaOT+ + OH- + -mole_balance CaOT+ +CaOH+ + [18O]T- = Ca[18O]T+ + OH- + -mole_balance Ca[18O]T +# +# CaCO3 reactions +# +CaCO3 + CO2[18O]-2 = CaCO2[18O] + CO3-2 +CaCO3 + CO[18O]2-2 = CaCO[18O]2 + CO3-2 +CaCO3 + C[18O]3-2 = CaC[18O]3 + CO3-2 +CaCO3 + [13C]O3-2 = Ca[13C]O3 + CO3-2 +CaCO3 + [13C]O2[18O]-2 = Ca[13C]O2[18O] + CO3-2 +CaCO3 + [13C]O[18O]2-2 = Ca[13C]O[18O]2 + CO3-2 +CaCO3 + [13C][18O]3-2 = Ca[13C][18O]3 + CO3-2 +CaCO3 + [14C]O3-2 = Ca[14C]O3 + CO3-2 +CaCO3 + [14C]O2[18O]-2 = Ca[14C]O2[18O] + CO3-2 +CaCO3 + [14C]O[18O]2-2 = Ca[14C]O[18O]2 + CO3-2 +CaCO3 + [14C][18O]3-2 = Ca[14C][18O]3 + CO3-2 +# +# CaHCO3+ reactions +# +CaHCO3+ + HCO2[18O]- = CaHCO2[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + HCO[18O]O- = CaHCO[18O]O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + HC[18O]O2- = CaHC[18O]O2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + HCO[18O]2- = CaHCO[18O]2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + HC[18O]O[18O]- = CaHC[18O]O[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + HC[18O]2O- = CaHC[18O]2O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + HC[18O]3- = CaHC[18O]3+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[13C]O3- = CaH[13C]O3+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[13C]O2[18O]- = CaH[13C]O2[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[13C]O[18O]O- = CaH[13C]O[18O]O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[13C][18O]O2- = CaH[13C][18O]O2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[13C]O[18O]2- = CaH[13C]O[18O]2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[13C][18O]O[18O]- = CaH[13C][18O]O[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[13C][18O]2O- = CaH[13C][18O]2O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[13C][18O]3- = CaH[13C][18O]3+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[14C]O3- = CaH[14C]O3+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[14C]O2[18O]- = CaH[14C]O2[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[14C]O[18O]O- = CaH[14C]O[18O]O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[14C][18O]O2- = CaH[14C][18O]O2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[14C]O[18O]2- = CaH[14C]O[18O]2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[14C][18O]O[18O]- = CaH[14C][18O]O[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[14C][18O]2O- = CaH[14C][18O]2O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + H[14C][18O]3- = CaH[14C][18O]3+ + HCO3- + -gamma 5.4000 0.0000 + +# DCO3- +CaHCO3+ + DCO3- = CaDCO3+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + DCO2[18O]- = CaDCO2[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + DCO[18O]O- = CaDCO[18O]O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + DC[18O]O2- = CaDC[18O]O2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + DCO[18O]2- = CaDCO[18O]2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + DC[18O]O[18O]- = CaDC[18O]O[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + DC[18O]2O- = CaDC[18O]2O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + DC[18O]3- = CaDC[18O]3+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[13C]O3- = CaD[13C]O3+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[13C]O2[18O]- = CaD[13C]O2[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[13C]O[18O]O- = CaD[13C]O[18O]O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[13C][18O]O2- = CaD[13C][18O]O2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[13C]O[18O]2- = CaD[13C]O[18O]2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[13C][18O]O[18O]- = CaD[13C][18O]O[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[13C][18O]2O- = CaD[13C][18O]2O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[13C][18O]3- = CaD[13C][18O]3+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[14C]O3- = CaD[14C]O3+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[14C]O2[18O]- = CaD[14C]O2[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[14C]O[18O]O- = CaD[14C]O[18O]O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[14C][18O]O2- = CaD[14C][18O]O2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[14C]O[18O]2- = CaD[14C]O[18O]2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[14C][18O]O[18O]- = CaD[14C][18O]O[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[14C][18O]2O- = CaD[14C][18O]2O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + D[14C][18O]3- = CaD[14C][18O]3+ + HCO3- + -gamma 5.4000 0.0000 + +# TCO3- +CaHCO3+ + TCO3- = CaTCO3+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + TCO2[18O]- = CaTCO2[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + TCO[18O]O- = CaTCO[18O]O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + TC[18O]O2- = CaTC[18O]O2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + TCO[18O]2- = CaTCO[18O]2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + TC[18O]O[18O]- = CaTC[18O]O[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + TC[18O]2O- = CaTC[18O]2O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + TC[18O]3- = CaTC[18O]3+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[13C]O3- = CaT[13C]O3+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[13C]O2[18O]- = CaT[13C]O2[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[13C]O[18O]O- = CaT[13C]O[18O]O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[13C][18O]O2- = CaT[13C][18O]O2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[13C]O[18O]2- = CaT[13C]O[18O]2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[13C][18O]O[18O]- = CaT[13C][18O]O[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[13C][18O]2O- = CaT[13C][18O]2O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[13C][18O]3- = CaT[13C][18O]3+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[14C]O3- = CaT[14C]O3+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[14C]O2[18O]- = CaT[14C]O2[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[14C]O[18O]O- = CaT[14C]O[18O]O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[14C][18O]O2- = CaT[14C][18O]O2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[14C]O[18O]2- = CaT[14C]O[18O]2+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[14C][18O]O[18O]- = CaT[14C][18O]O[18O]+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[14C][18O]2O- = CaT[14C][18O]2O+ + HCO3- + -gamma 5.4000 0.0000 + +CaHCO3+ + T[14C][18O]3- = CaT[14C][18O]3+ + HCO3- + -gamma 5.4000 0.0000 +# +# CaSO4 reactions +# +# Updated May 17, 2006 +CaSO4 + [34S]O4-2 = Ca[34S]O4 + SO4-2 +# +# CaHSO4+ reactions +# +CaHSO4+ + H[34S]O4- = CaH[34S]O4+ + HSO4- +CaHSO4+ + D[34S]O4- = CaD[34S]O4+ + HSO4- +CaHSO4+ + T[34S]O4- = CaT[34S]O4+ + HSO4- +# +# Missing CaPO4- reactions +# +# +# Missing CaHPO4 reactions +# +# +# Missing CaH2PO4+ reactions +# +# +# MgOH+ reactions +# +MgOH+ + [18O]H- = Mg[18O]H+ + OH- +MgOH+ + OD- = MgOD+ + OH- +MgOH+ + [18O]D- = Mg[18O]D+ + OH- +MgOH+ + OT- = MgOT+ + OH- +MgOH+ + [18O]T- = Mg[18O]T+ + OH- +# +# MgCO3 reactions +# +MgCO3 + CO2[18O]-2 = MgCO2[18O] + CO3-2 +MgCO3 + CO[18O]2-2 = MgCO[18O]2 + CO3-2 +MgCO3 + C[18O]3-2 = MgC[18O]3 + CO3-2 +MgCO3 + [13C]O3-2 = Mg[13C]O3 + CO3-2 +MgCO3 + [13C]O2[18O]-2 = Mg[13C]O2[18O] + CO3-2 +MgCO3 + [13C]O[18O]2-2 = Mg[13C]O[18O]2 + CO3-2 +MgCO3 + [13C][18O]3-2 = Mg[13C][18O]3 + CO3-2 +MgCO3 + [14C]O3-2 = Mg[14C]O3 + CO3-2 +MgCO3 + [14C]O2[18O]-2 = Mg[14C]O2[18O] + CO3-2 +MgCO3 + [14C]O[18O]2-2 = Mg[14C]O[18O]2 + CO3-2 +MgCO3 + [14C][18O]3-2 = Mg[14C][18O]3 + CO3-2 +# +# MgHCO3+ reactions +# +MgHCO3+ + HCO2[18O]- = MgHCO2[18O]+ + HCO3- +MgHCO3+ + HCO[18O]O- = MgHCO[18O]O+ + HCO3- +MgHCO3+ + HC[18O]O2- = MgHC[18O]O2+ + HCO3- +MgHCO3+ + HCO[18O]2- = MgHCO[18O]2+ + HCO3- +MgHCO3+ + HC[18O]O[18O]- = MgHC[18O]O[18O]+ + HCO3- +MgHCO3+ + HC[18O]2O- = MgHC[18O]2O+ + HCO3- +MgHCO3+ + HC[18O]3- = MgHC[18O]3+ + HCO3- +MgHCO3+ + H[13C]O3- = MgH[13C]O3+ + HCO3- +MgHCO3+ + H[13C]O2[18O]- = MgH[13C]O2[18O]+ + HCO3- +MgHCO3+ + H[13C]O[18O]O- = MgH[13C]O[18O]O+ + HCO3- +MgHCO3+ + H[13C][18O]O2- = MgH[13C][18O]O2+ + HCO3- +MgHCO3+ + H[13C]O[18O]2- = MgH[13C]O[18O]2+ + HCO3- +MgHCO3+ + H[13C][18O]O[18O]- = MgH[13C][18O]O[18O]+ + HCO3- +MgHCO3+ + H[13C][18O]2O- = MgH[13C][18O]2O+ + HCO3- +MgHCO3+ + H[13C][18O]3- = MgH[13C][18O]3+ + HCO3- +MgHCO3+ + H[14C]O3- = MgH[14C]O3+ + HCO3- +MgHCO3+ + H[14C]O2[18O]- = MgH[14C]O2[18O]+ + HCO3- +MgHCO3+ + H[14C]O[18O]O- = MgH[14C]O[18O]O+ + HCO3- +MgHCO3+ + H[14C][18O]O2- = MgH[14C][18O]O2+ + HCO3- +MgHCO3+ + H[14C]O[18O]2- = MgH[14C]O[18O]2+ + HCO3- +MgHCO3+ + H[14C][18O]O[18O]- = MgH[14C][18O]O[18O]+ + HCO3- +MgHCO3+ + H[14C][18O]2O- = MgH[14C][18O]2O+ + HCO3- +MgHCO3+ + H[14C][18O]3- = MgH[14C][18O]3+ + HCO3- + +# DCO3- +MgHCO3+ + DCO3- = MgDCO3+ + HCO3- +MgHCO3+ + DCO2[18O]- = MgDCO2[18O]+ + HCO3- +MgHCO3+ + DCO[18O]O- = MgDCO[18O]O+ + HCO3- +MgHCO3+ + DC[18O]O2- = MgDC[18O]O2+ + HCO3- +MgHCO3+ + DCO[18O]2- = MgDCO[18O]2+ + HCO3- +MgHCO3+ + DC[18O]O[18O]- = MgDC[18O]O[18O]+ + HCO3- +MgHCO3+ + DC[18O]2O- = MgDC[18O]2O+ + HCO3- +MgHCO3+ + DC[18O]3- = MgDC[18O]3+ + HCO3- +MgHCO3+ + D[13C]O3- = MgD[13C]O3+ + HCO3- +MgHCO3+ + D[13C]O2[18O]- = MgD[13C]O2[18O]+ + HCO3- +MgHCO3+ + D[13C]O[18O]O- = MgD[13C]O[18O]O+ + HCO3- +MgHCO3+ + D[13C][18O]O2- = MgD[13C][18O]O2+ + HCO3- +MgHCO3+ + D[13C]O[18O]2- = MgD[13C]O[18O]2+ + HCO3- +MgHCO3+ + D[13C][18O]O[18O]- = MgD[13C][18O]O[18O]+ + HCO3- +MgHCO3+ + D[13C][18O]2O- = MgD[13C][18O]2O+ + HCO3- +MgHCO3+ + D[13C][18O]3- = MgD[13C][18O]3+ + HCO3- +MgHCO3+ + D[14C]O3- = MgD[14C]O3+ + HCO3- +MgHCO3+ + D[14C]O2[18O]- = MgD[14C]O2[18O]+ + HCO3- +MgHCO3+ + D[14C]O[18O]O- = MgD[14C]O[18O]O+ + HCO3- +MgHCO3+ + D[14C][18O]O2- = MgD[14C][18O]O2+ + HCO3- +MgHCO3+ + D[14C]O[18O]2- = MgD[14C]O[18O]2+ + HCO3- +MgHCO3+ + D[14C][18O]O[18O]- = MgD[14C][18O]O[18O]+ + HCO3- +MgHCO3+ + D[14C][18O]2O- = MgD[14C][18O]2O+ + HCO3- +MgHCO3+ + D[14C][18O]3- = MgD[14C][18O]3+ + HCO3- + +# TCO3- +MgHCO3+ + TCO3- = MgTCO3+ + HCO3- +MgHCO3+ + TCO2[18O]- = MgTCO2[18O]+ + HCO3- +MgHCO3+ + TCO[18O]O- = MgTCO[18O]O+ + HCO3- +MgHCO3+ + TC[18O]O2- = MgTC[18O]O2+ + HCO3- +MgHCO3+ + TCO[18O]2- = MgTCO[18O]2+ + HCO3- +MgHCO3+ + TC[18O]O[18O]- = MgTC[18O]O[18O]+ + HCO3- +MgHCO3+ + TC[18O]2O- = MgTC[18O]2O+ + HCO3- +MgHCO3+ + TC[18O]3- = MgTC[18O]3+ + HCO3- +MgHCO3+ + T[13C]O3- = MgT[13C]O3+ + HCO3- +MgHCO3+ + T[13C]O2[18O]- = MgT[13C]O2[18O]+ + HCO3- +MgHCO3+ + T[13C]O[18O]O- = MgT[13C]O[18O]O+ + HCO3- +MgHCO3+ + T[13C][18O]O2- = MgT[13C][18O]O2+ + HCO3- +MgHCO3+ + T[13C]O[18O]2- = MgT[13C]O[18O]2+ + HCO3- +MgHCO3+ + T[13C][18O]O[18O]- = MgT[13C][18O]O[18O]+ + HCO3- +MgHCO3+ + T[13C][18O]2O- = MgT[13C][18O]2O+ + HCO3- +MgHCO3+ + T[13C][18O]3- = MgT[13C][18O]3+ + HCO3- +MgHCO3+ + T[14C]O3- = MgT[14C]O3+ + HCO3- +MgHCO3+ + T[14C]O2[18O]- = MgT[14C]O2[18O]+ + HCO3- +MgHCO3+ + T[14C]O[18O]O- = MgT[14C]O[18O]O+ + HCO3- +MgHCO3+ + T[14C][18O]O2- = MgT[14C][18O]O2+ + HCO3- +MgHCO3+ + T[14C]O[18O]2- = MgT[14C]O[18O]2+ + HCO3- +MgHCO3+ + T[14C][18O]O[18O]- = MgT[14C][18O]O[18O]+ + HCO3- +MgHCO3+ + T[14C][18O]2O- = MgT[14C][18O]2O+ + HCO3- +MgHCO3+ + T[14C][18O]3- = MgT[14C][18O]3+ + HCO3- +# +# MgSO4 reactions +# +MgSO4 + [34S]O4-2 = Mg[34S]O4 + SO4-2 +# +# Missing MgPO4- reactions +# +# +# Missing MgHPO4 reactions +# +# +# Missing Mg2PO4+ reactions +# +# +# NaOH reactions +# +NaOH + [18O]H- = Na[18O]H + OH- +NaOH + OD- = NaOD + OH- +NaOH + [18O]D- = Na[18O]D + OH- +NaOH + OT- = NaOT + OH- +NaOH + [18O]T- = Na[18O]T + OH- +# +# NaCO3- reactions +# +NaCO3- + CO2[18O]-2 = NaCO2[18O]- + CO3-2 +NaCO3- + CO[18O]2-2 = NaCO[18O]2- + CO3-2 +NaCO3- + C[18O]3-2 = NaC[18O]3- + CO3-2 +NaCO3- + [13C]O3-2 = Na[13C]O3- + CO3-2 +NaCO3- + [13C]O2[18O]-2 = Na[13C]O2[18O]- + CO3-2 +NaCO3- + [13C]O[18O]2-2 = Na[13C]O[18O]2- + CO3-2 +NaCO3- + [13C][18O]3-2 = Na[13C][18O]3- + CO3-2 +NaCO3- + [14C]O3-2 = Na[14C]O3- + CO3-2 +NaCO3- + [14C]O2[18O]-2 = Na[14C]O2[18O]- + CO3-2 +NaCO3- + [14C]O[18O]2-2 = Na[14C]O[18O]2- + CO3-2 +NaCO3- + [14C][18O]3-2 = Na[14C][18O]3- + CO3-2 +# +# NaHCO3 reactions +# +NaHCO3 + HCO2[18O]- = NaHCO2[18O] + HCO3- +NaHCO3 + HCO[18O]O- = NaHCO[18O]O + HCO3- +NaHCO3 + HC[18O]O2- = NaHC[18O]O2 + HCO3- +NaHCO3 + HCO[18O]2- = NaHCO[18O]2 + HCO3- +NaHCO3 + HC[18O]O[18O]- = NaHC[18O]O[18O] + HCO3- +NaHCO3 + HC[18O]2O- = NaHC[18O]2O + HCO3- +NaHCO3 + HC[18O]3- = NaHC[18O]3 + HCO3- +NaHCO3 + H[13C]O3- = NaH[13C]O3 + HCO3- +NaHCO3 + H[13C]O2[18O]- = NaH[13C]O2[18O] + HCO3- +NaHCO3 + H[13C]O[18O]O- = NaH[13C]O[18O]O + HCO3- +NaHCO3 + H[13C][18O]O2- = NaH[13C][18O]O2 + HCO3- +NaHCO3 + H[13C]O[18O]2- = NaH[13C]O[18O]2 + HCO3- +NaHCO3 + H[13C][18O]O[18O]- = NaH[13C][18O]O[18O] + HCO3- +NaHCO3 + H[13C][18O]2O- = NaH[13C][18O]2O + HCO3- +NaHCO3 + H[13C][18O]3- = NaH[13C][18O]3 + HCO3- +NaHCO3 + H[14C]O3- = NaH[14C]O3 + HCO3- +NaHCO3 + H[14C]O2[18O]- = NaH[14C]O2[18O] + HCO3- +NaHCO3 + H[14C]O[18O]O- = NaH[14C]O[18O]O + HCO3- +NaHCO3 + H[14C][18O]O2- = NaH[14C][18O]O2 + HCO3- +NaHCO3 + H[14C]O[18O]2- = NaH[14C]O[18O]2 + HCO3- +NaHCO3 + H[14C][18O]O[18O]- = NaH[14C][18O]O[18O] + HCO3- +NaHCO3 + H[14C][18O]2O- = NaH[14C][18O]2O + HCO3- +NaHCO3 + H[14C][18O]3- = NaH[14C][18O]3 + HCO3- + +# DCO3- +NaHCO3 + DCO3- = NaDCO3 + HCO3- +NaHCO3 + DCO2[18O]- = NaDCO2[18O] + HCO3- +NaHCO3 + DCO[18O]O- = NaDCO[18O]O + HCO3- +NaHCO3 + DC[18O]O2- = NaDC[18O]O2 + HCO3- +NaHCO3 + DCO[18O]2- = NaDCO[18O]2 + HCO3- +NaHCO3 + DC[18O]O[18O]- = NaDC[18O]O[18O] + HCO3- +NaHCO3 + DC[18O]2O- = NaDC[18O]2O + HCO3- +NaHCO3 + DC[18O]3- = NaDC[18O]3 + HCO3- +NaHCO3 + D[13C]O3- = NaD[13C]O3 + HCO3- +NaHCO3 + D[13C]O2[18O]- = NaD[13C]O2[18O] + HCO3- +NaHCO3 + D[13C]O[18O]O- = NaD[13C]O[18O]O + HCO3- +NaHCO3 + D[13C][18O]O2- = NaD[13C][18O]O2 + HCO3- +NaHCO3 + D[13C]O[18O]2- = NaD[13C]O[18O]2 + HCO3- +NaHCO3 + D[13C][18O]O[18O]- = NaD[13C][18O]O[18O] + HCO3- +NaHCO3 + D[13C][18O]2O- = NaD[13C][18O]2O + HCO3- +NaHCO3 + D[13C][18O]3- = NaD[13C][18O]3 + HCO3- +NaHCO3 + D[14C]O3- = NaD[14C]O3 + HCO3- +NaHCO3 + D[14C]O2[18O]- = NaD[14C]O2[18O] + HCO3- +NaHCO3 + D[14C]O[18O]O- = NaD[14C]O[18O]O + HCO3- +NaHCO3 + D[14C][18O]O2- = NaD[14C][18O]O2 + HCO3- +NaHCO3 + D[14C]O[18O]2- = NaD[14C]O[18O]2 + HCO3- +NaHCO3 + D[14C][18O]O[18O]- = NaD[14C][18O]O[18O] + HCO3- +NaHCO3 + D[14C][18O]2O- = NaD[14C][18O]2O + HCO3- +NaHCO3 + D[14C][18O]3- = NaD[14C][18O]3 + HCO3- + +# TCO3- +NaHCO3 + TCO3- = NaTCO3 + HCO3- +NaHCO3 + TCO2[18O]- = NaTCO2[18O] + HCO3- +NaHCO3 + TCO[18O]O- = NaTCO[18O]O + HCO3- +NaHCO3 + TC[18O]O2- = NaTC[18O]O2 + HCO3- +NaHCO3 + TCO[18O]2- = NaTCO[18O]2 + HCO3- +NaHCO3 + TC[18O]O[18O]- = NaTC[18O]O[18O] + HCO3- +NaHCO3 + TC[18O]2O- = NaTC[18O]2O + HCO3- +NaHCO3 + TC[18O]3- = NaTC[18O]3 + HCO3- +NaHCO3 + T[13C]O3- = NaT[13C]O3 + HCO3- +NaHCO3 + T[13C]O2[18O]- = NaT[13C]O2[18O] + HCO3- +NaHCO3 + T[13C]O[18O]O- = NaT[13C]O[18O]O + HCO3- +NaHCO3 + T[13C][18O]O2- = NaT[13C][18O]O2 + HCO3- +NaHCO3 + T[13C]O[18O]2- = NaT[13C]O[18O]2 + HCO3- +NaHCO3 + T[13C][18O]O[18O]- = NaT[13C][18O]O[18O] + HCO3- +NaHCO3 + T[13C][18O]2O- = NaT[13C][18O]2O + HCO3- +NaHCO3 + T[13C][18O]3- = NaT[13C][18O]3 + HCO3- +NaHCO3 + T[14C]O3- = NaT[14C]O3 + HCO3- +NaHCO3 + T[14C]O2[18O]- = NaT[14C]O2[18O] + HCO3- +NaHCO3 + T[14C]O[18O]O- = NaT[14C]O[18O]O + HCO3- +NaHCO3 + T[14C][18O]O2- = NaT[14C][18O]O2 + HCO3- +NaHCO3 + T[14C]O[18O]2- = NaT[14C]O[18O]2 + HCO3- +NaHCO3 + T[14C][18O]O[18O]- = NaT[14C][18O]O[18O] + HCO3- +NaHCO3 + T[14C][18O]2O- = NaT[14C][18O]2O + HCO3- +NaHCO3 + T[14C][18O]3- = NaT[14C][18O]3 + HCO3- +# +# NaSO4- reactions +# +NaSO4- + [34S]O4-2 = Na[34S]O4- + SO4-2 +# +# Missing NaHPO4- reactions +# +# +# KOH reactions +# +KOH + [18O]H- = K[18O]H + OH- +KOH + OD- = KOD + OH- +KOH + [18O]D- = K[18O]D + OH- +KOH + OT- = KOT + OH- +KOH + [18O]T- = K[18O]T + OH- +# +# KSO4- reactions +# +KSO4- + [34S]O4-2 = K[34S]O4- + SO4-2 +# +# Added FeOH+ reactions 16Dec09 +# +FeOH+ + OD- = FeOD+ + OH- +FeOH+ + OT- = FeOT+ + OH- +FeOH+ + [18O]H- = Fe[18O]H+ + OH- +FeOH+ + [18O]D- = Fe[18O]D+ + OH- +FeOH+ + [18O]T- = Fe[18O]T+ + OH- +# +# Added FeCO3 reactions 16Dec09 +# Checked 17Dec09 +# +FeCO3 + CO2[18O]-2 = FeCO2[18O] + CO3-2 +FeCO3 + CO[18O]2-2 = FeCO[18O]2 + CO3-2 +FeCO3 + C[18O]3-2 = FeC[18O]3 + CO3-2 +FeCO3 + [13C]O3-2 = Fe[13C]O3 + CO3-2 +FeCO3 + [13C]O2[18O]-2 = Fe[13C]O2[18O] + CO3-2 +FeCO3 + [13C]O[18O]2-2 = Fe[13C]O[18O]2 + CO3-2 +FeCO3 + [13C][18O]3-2 = Fe[13C][18O]3 + CO3-2 +FeCO3 + [14C]O3-2 = Fe[14C]O3 + CO3-2 +FeCO3 + [14C]O2[18O]-2 = Fe[14C]O2[18O] + CO3-2 +FeCO3 + [14C]O[18O]2-2 = Fe[14C]O[18O]2 + CO3-2 +FeCO3 + [14C][18O]3-2 = Fe[14C][18O]3 + CO3-2 +# +# Added FeHCO3+ reactions 16Dec09 +# Revised 17Dec09 +# +FeHCO3+ + HCO2[18O]- = FeHCO2[18O]+ + HCO3- +FeHCO3+ + HCO[18O]O- = FeHCO[18O]O+ + HCO3- +FeHCO3+ + HCO[18O]2- = FeHCO[18O]2+ + HCO3- +FeHCO3+ + HC[18O]O2- = FeHC[18O]O2+ + HCO3- +FeHCO3+ + HC[18O]O[18O]- = FeHC[18O]O[18O]+ + HCO3- +FeHCO3+ + HC[18O]2O- = FeHC[18O]2O+ + HCO3- +FeHCO3+ + HC[18O]3- = FeHC[18O]3+ + HCO3- +FeHCO3+ + H[13C]O3- = FeH[13C]O3+ + HCO3- +FeHCO3+ + H[13C]O2[18O]- = FeH[13C]O2[18O]+ + HCO3- +FeHCO3+ + H[13C]O[18O]O- = FeH[13C]O[18O]O+ + HCO3- +FeHCO3+ + H[13C]O[18O]2- = FeH[13C]O[18O]2+ + HCO3- +FeHCO3+ + H[13C][18O]O2- = FeH[13C][18O]O2+ + HCO3- +FeHCO3+ + H[13C][18O]O[18O]- = FeH[13C][18O]O[18O]+ + HCO3- +FeHCO3+ + H[13C][18O]2O- = FeH[13C][18O]2O+ + HCO3- +FeHCO3+ + H[13C][18O]3- = FeH[13C][18O]3+ + HCO3- +FeHCO3+ + H[14C]O3- = FeH[14C]O3+ + HCO3- +FeHCO3+ + H[14C]O2[18O]- = FeH[14C]O2[18O]+ + HCO3- +FeHCO3+ + H[14C]O[18O]O- = FeH[14C]O[18O]O+ + HCO3- +FeHCO3+ + H[14C]O[18O]2- = FeH[14C]O[18O]2+ + HCO3- +FeHCO3+ + H[14C][18O]O2- = FeH[14C][18O]O2+ + HCO3- +FeHCO3+ + H[14C][18O]O[18O]- = FeH[14C][18O]O[18O]+ + HCO3- +FeHCO3+ + H[14C][18O]2O- = FeH[14C][18O]2O+ + HCO3- +FeHCO3+ + H[14C][18O]3- = FeH[14C][18O]3+ + HCO3- +FeHCO3+ + DCO3- = FeDCO3+ + HCO3- +FeHCO3+ + DCO2[18O]- = FeDCO2[18O]+ + HCO3- +FeHCO3+ + DCO[18O]O- = FeDCO[18O]O+ + HCO3- +FeHCO3+ + DCO[18O]2- = FeDCO[18O]2+ + HCO3- +FeHCO3+ + DC[18O]O2- = FeDC[18O]O2+ + HCO3- +FeHCO3+ + DC[18O]O[18O]- = FeDC[18O]O[18O]+ + HCO3- +FeHCO3+ + DC[18O]2O- = FeDC[18O]2O+ + HCO3- +FeHCO3+ + DC[18O]3- = FeDC[18O]3+ + HCO3- +FeHCO3+ + D[13C]O3- = FeD[13C]O3+ + HCO3- +FeHCO3+ + D[13C]O2[18O]- = FeD[13C]O2[18O]+ + HCO3- +FeHCO3+ + D[13C]O[18O]O- = FeD[13C]O[18O]O+ + HCO3- +FeHCO3+ + D[13C]O[18O]2- = FeD[13C]O[18O]2+ + HCO3- +FeHCO3+ + D[13C][18O]O2- = FeD[13C][18O]O2+ + HCO3- +FeHCO3+ + D[13C][18O]O[18O]- = FeD[13C][18O]O[18O]+ + HCO3- +FeHCO3+ + D[13C][18O]2O- = FeD[13C][18O]2O+ + HCO3- +FeHCO3+ + D[13C][18O]3- = FeD[13C][18O]3+ + HCO3- +FeHCO3+ + D[14C]O3- = FeD[14C]O3+ + HCO3- +FeHCO3+ + D[14C]O2[18O]- = FeD[14C]O2[18O]+ + HCO3- +FeHCO3+ + D[14C]O[18O]O- = FeD[14C]O[18O]O+ + HCO3- +FeHCO3+ + D[14C]O[18O]2- = FeD[14C]O[18O]2+ + HCO3- +FeHCO3+ + D[14C][18O]O2- = FeD[14C][18O]O2+ + HCO3- +FeHCO3+ + D[14C][18O]O[18O]- = FeD[14C][18O]O[18O]+ + HCO3- +FeHCO3+ + D[14C][18O]2O- = FeD[14C][18O]2O+ + HCO3- +FeHCO3+ + D[14C][18O]3- = FeD[14C][18O]3+ + HCO3- +FeHCO3+ + TCO3- = FeTCO3+ + HCO3- +FeHCO3+ + TCO2[18O]- = FeTCO2[18O]+ + HCO3- +FeHCO3+ + TCO[18O]O- = FeTCO[18O]O+ + HCO3- +FeHCO3+ + TCO[18O]2- = FeTCO[18O]2+ + HCO3- +FeHCO3+ + TC[18O]O2- = FeTC[18O]O2+ + HCO3- +FeHCO3+ + TC[18O]O[18O]- = FeTC[18O]O[18O]+ + HCO3- +FeHCO3+ + TC[18O]2O- = FeTC[18O]2O+ + HCO3- +FeHCO3+ + TC[18O]3- = FeTC[18O]3+ + HCO3- +FeHCO3+ + T[13C]O3- = FeT[13C]O3+ + HCO3- +FeHCO3+ + T[13C]O2[18O]- = FeT[13C]O2[18O]+ + HCO3- +FeHCO3+ + T[13C]O[18O]O- = FeT[13C]O[18O]O+ + HCO3- +FeHCO3+ + T[13C]O[18O]2- = FeT[13C]O[18O]2+ + HCO3- +FeHCO3+ + T[13C][18O]O2- = FeT[13C][18O]O2+ + HCO3- +FeHCO3+ + T[13C][18O]O[18O]- = FeT[13C][18O]O[18O]+ + HCO3- +FeHCO3+ + T[13C][18O]2O- = FeT[13C][18O]2O+ + HCO3- +FeHCO3+ + T[13C][18O]3- = FeT[13C][18O]3+ + HCO3- +FeHCO3+ + T[14C]O3- = FeT[14C]O3+ + HCO3- +FeHCO3+ + T[14C]O2[18O]- = FeT[14C]O2[18O]+ + HCO3- +FeHCO3+ + T[14C]O[18O]O- = FeT[14C]O[18O]O+ + HCO3- +FeHCO3+ + T[14C]O[18O]2- = FeT[14C]O[18O]2+ + HCO3- +FeHCO3+ + T[14C][18O]O2- = FeT[14C][18O]O2+ + HCO3- +FeHCO3+ + T[14C][18O]O[18O]- = FeT[14C][18O]O[18O]+ + HCO3- +FeHCO3+ + T[14C][18O]2O- = FeT[14C][18O]2O+ + HCO3- +FeHCO3+ + T[14C][18O]3- = FeT[14C][18O]3+ + HCO3- +# +# Added FeSO4 reactions 16Dec09 +# +FeSO4 + [34S]O4-2 = Fe[34S]O4 + SO4-2 +# +# Added FeHSO4+ reactions 16Dec09 +# +FeHSO4+ + DSO4- = FeDSO4+ + HSO4- +FeHSO4+ + TSO4- = FeTSO4+ + HSO4- +FeHSO4+ + H[34S]O4- = FeH[34S]O4+ + HSO4- +FeHSO4+ + D[34S]O4- = FeD[34S]O4+ + HSO4- +FeHSO4+ + T[34S]O4- = FeT[34S]O4+ + HSO4- +# +# Added Fe(HS)2 reactions 16Dec09 +# Revised 17Dec09, limited the number of species +# +Fe(HS)2 + HS- + DS- = FeHSDS + 2HS- +Fe(HS)2 + HS- + TS- = FeHSTS + 2HS- +Fe(HS)2 + HS- + H[34S]- = FeHSH[34S] + 2HS- +Fe(HS)2 + HS- + D[34S]- = FeHSD[34S] + 2HS- +Fe(HS)2 + HS- + T[34S]- = FeHST[34S] + 2HS- +Fe(HS)2 + DS- + HS- = FeDSHS + 2HS- +Fe(HS)2 + DS- + DS- = FeDSDS + 2HS- +Fe(HS)2 + DS- + TS- = FeDSTS + 2HS- +Fe(HS)2 + DS- + H[34S]- = FeDSH[34S] + 2HS- +Fe(HS)2 + DS- + D[34S]- = FeDSD[34S] + 2HS- +Fe(HS)2 + DS- + T[34S]- = FeDST[34S] + 2HS- +Fe(HS)2 + TS- + HS- = FeTSHS + 2HS- +Fe(HS)2 + TS- + DS- = FeTSDS + 2HS- +Fe(HS)2 + TS- + H[34S]- = FeTSH[34S] + 2HS- +Fe(HS)2 + TS- + D[34S]- = FeTSD[34S] + 2HS- +Fe(HS)2 + H[34S]- + HS- = FeH[34S]HS + 2HS- +Fe(HS)2 + H[34S]- + DS- = FeH[34S]DS + 2HS- +Fe(HS)2 + H[34S]- + TS- = FeH[34S]TS + 2HS- +Fe(HS)2 + H[34S]- + H[34S]- = FeH[34S]H[34S] + 2HS- +Fe(HS)2 + H[34S]- + D[34S]- = FeH[34S]D[34S] + 2HS- +Fe(HS)2 + H[34S]- + T[34S]- = FeH[34S]T[34S] + 2HS- +Fe(HS)2 + D[34S]- + HS- = FeD[34S]HS + 2HS- +Fe(HS)2 + D[34S]- + DS- = FeD[34S]DS + 2HS- +Fe(HS)2 + D[34S]- + TS- = FeD[34S]TS + 2HS- +Fe(HS)2 + D[34S]- + H[34S]- = FeD[34S]H[34S] + 2HS- +Fe(HS)2 + D[34S]- + D[34S]- = FeD[34S]D[34S] + 2HS- +Fe(HS)2 + D[34S]- + T[34S]- = FeD[34S]T[34S] + 2HS- +Fe(HS)2 + T[34S]- + HS- = FeT[34S]HS + 2HS- +Fe(HS)2 + T[34S]- + DS- = FeT[34S]DS + 2HS- +Fe(HS)2 + T[34S]- + H[34S]- = FeT[34S]H[34S] + 2HS- +Fe(HS)2 + T[34S]- + D[34S]- = FeT[34S]D[34S] + 2HS- +# +# Added Fe(HS)3- reactions 16Dec09 +# Revised 17Dec09, limited the number of species +# +Fe(HS)3- + HS- + HS- + DS- = FeHSHSDS- + 3HS- +Fe(HS)3- + HS- + HS- + TS- = FeHSHSTS- + 3HS- +Fe(HS)3- + HS- + HS- + H[34S]- = FeHSHSH[34S]- + 3HS- +Fe(HS)3- + HS- + HS- + D[34S]- = FeHSHSD[34S]- + 3HS- +Fe(HS)3- + HS- + HS- + T[34S]- = FeHSHST[34S]- + 3HS- +Fe(HS)3- + HS- + DS- + HS- = FeHSDSHS- + 3HS- +Fe(HS)3- + HS- + DS- + DS- = FeHSDSDS- + 3HS- +Fe(HS)3- + HS- + DS- + TS- = FeHSDSTS- + 3HS- +Fe(HS)3- + HS- + DS- + H[34S]- = FeHSDSH[34S]- + 3HS- +Fe(HS)3- + HS- + DS- + D[34S]- = FeHSDSD[34S]- + 3HS- +Fe(HS)3- + HS- + DS- + T[34S]- = FeHSDST[34S]- + 3HS- +Fe(HS)3- + HS- + TS- + HS- = FeHSTSHS- + 3HS- +Fe(HS)3- + HS- + TS- + DS- = FeHSTSDS- + 3HS- +Fe(HS)3- + HS- + TS- + H[34S]- = FeHSTSH[34S]- + 3HS- +Fe(HS)3- + HS- + TS- + D[34S]- = FeHSTSD[34S]- + 3HS- +Fe(HS)3- + HS- + H[34S]- + HS- = FeHSH[34S]HS- + 3HS- +Fe(HS)3- + HS- + H[34S]- + DS- = FeHSH[34S]DS- + 3HS- +Fe(HS)3- + HS- + H[34S]- + TS- = FeHSH[34S]TS- + 3HS- +Fe(HS)3- + HS- + H[34S]- + H[34S]- = FeHSH[34S]H[34S]- + 3HS- +Fe(HS)3- + HS- + H[34S]- + D[34S]- = FeHSH[34S]D[34S]- + 3HS- +Fe(HS)3- + HS- + H[34S]- + T[34S]- = FeHSH[34S]T[34S]- + 3HS- +Fe(HS)3- + HS- + D[34S]- + HS- = FeHSD[34S]HS- + 3HS- +Fe(HS)3- + HS- + D[34S]- + DS- = FeHSD[34S]DS- + 3HS- +Fe(HS)3- + HS- + D[34S]- + TS- = FeHSD[34S]TS- + 3HS- +Fe(HS)3- + HS- + D[34S]- + H[34S]- = FeHSD[34S]H[34S]- + 3HS- +Fe(HS)3- + HS- + D[34S]- + D[34S]- = FeHSD[34S]D[34S]- + 3HS- +Fe(HS)3- + HS- + D[34S]- + T[34S]- = FeHSD[34S]T[34S]- + 3HS- +Fe(HS)3- + HS- + T[34S]- + HS- = FeHST[34S]HS- + 3HS- +Fe(HS)3- + HS- + T[34S]- + DS- = FeHST[34S]DS- + 3HS- +Fe(HS)3- + HS- + T[34S]- + H[34S]- = FeHST[34S]H[34S]- + 3HS- +Fe(HS)3- + HS- + T[34S]- + D[34S]- = FeHST[34S]D[34S]- + 3HS- +Fe(HS)3- + DS- + HS- + HS- = FeDSHSHS- + 3HS- +Fe(HS)3- + DS- + HS- + DS- = FeDSHSDS- + 3HS- +Fe(HS)3- + DS- + HS- + TS- = FeDSHSTS- + 3HS- +Fe(HS)3- + DS- + HS- + H[34S]- = FeDSHSH[34S]- + 3HS- +Fe(HS)3- + DS- + HS- + D[34S]- = FeDSHSD[34S]- + 3HS- +Fe(HS)3- + DS- + HS- + T[34S]- = FeDSHST[34S]- + 3HS- +Fe(HS)3- + DS- + DS- + HS- = FeDSDSHS- + 3HS- +Fe(HS)3- + DS- + DS- + TS- = FeDSDSTS- + 3HS- +Fe(HS)3- + DS- + DS- + H[34S]- = FeDSDSH[34S]- + 3HS- +Fe(HS)3- + DS- + DS- + T[34S]- = FeDSDST[34S]- + 3HS- +Fe(HS)3- + DS- + TS- + HS- = FeDSTSHS- + 3HS- +Fe(HS)3- + DS- + TS- + DS- = FeDSTSDS- + 3HS- +Fe(HS)3- + DS- + TS- + H[34S]- = FeDSTSH[34S]- + 3HS- +Fe(HS)3- + DS- + TS- + D[34S]- = FeDSTSD[34S]- + 3HS- +Fe(HS)3- + DS- + H[34S]- + HS- = FeDSH[34S]HS- + 3HS- +Fe(HS)3- + DS- + H[34S]- + DS- = FeDSH[34S]DS- + 3HS- +Fe(HS)3- + DS- + H[34S]- + TS- = FeDSH[34S]TS- + 3HS- +Fe(HS)3- + DS- + H[34S]- + H[34S]- = FeDSH[34S]H[34S]- + 3HS- +Fe(HS)3- + DS- + H[34S]- + D[34S]- = FeDSH[34S]D[34S]- + 3HS- +Fe(HS)3- + DS- + H[34S]- + T[34S]- = FeDSH[34S]T[34S]- + 3HS- +Fe(HS)3- + DS- + D[34S]- + HS- = FeDSD[34S]HS- + 3HS- +Fe(HS)3- + DS- + D[34S]- + TS- = FeDSD[34S]TS- + 3HS- +Fe(HS)3- + DS- + D[34S]- + H[34S]- = FeDSD[34S]H[34S]- + 3HS- +Fe(HS)3- + DS- + T[34S]- + HS- = FeDST[34S]HS- + 3HS- +Fe(HS)3- + DS- + T[34S]- + DS- = FeDST[34S]DS- + 3HS- +Fe(HS)3- + DS- + T[34S]- + H[34S]- = FeDST[34S]H[34S]- + 3HS- +Fe(HS)3- + TS- + HS- + HS- = FeTSHSHS- + 3HS- +Fe(HS)3- + TS- + HS- + DS- = FeTSHSDS- + 3HS- +Fe(HS)3- + TS- + HS- + H[34S]- = FeTSHSH[34S]- + 3HS- +Fe(HS)3- + TS- + HS- + D[34S]- = FeTSHSD[34S]- + 3HS- +Fe(HS)3- + TS- + DS- + HS- = FeTSDSHS- + 3HS- +Fe(HS)3- + TS- + DS- + DS- = FeTSDSDS- + 3HS- +Fe(HS)3- + TS- + DS- + H[34S]- = FeTSDSH[34S]- + 3HS- +Fe(HS)3- + TS- + DS- + D[34S]- = FeTSDSD[34S]- + 3HS- +Fe(HS)3- + TS- + H[34S]- + HS- = FeTSH[34S]HS- + 3HS- +Fe(HS)3- + TS- + H[34S]- + DS- = FeTSH[34S]DS- + 3HS- +Fe(HS)3- + TS- + H[34S]- + H[34S]- = FeTSH[34S]H[34S]- + 3HS- +Fe(HS)3- + TS- + H[34S]- + D[34S]- = FeTSH[34S]D[34S]- + 3HS- +Fe(HS)3- + TS- + D[34S]- + HS- = FeTSD[34S]HS- + 3HS- +Fe(HS)3- + TS- + D[34S]- + DS- = FeTSD[34S]DS- + 3HS- +Fe(HS)3- + TS- + D[34S]- + H[34S]- = FeTSD[34S]H[34S]- + 3HS- +Fe(HS)3- + H[34S]- + HS- + HS- = FeH[34S]HSHS- + 3HS- +Fe(HS)3- + H[34S]- + HS- + DS- = FeH[34S]HSDS- + 3HS- +Fe(HS)3- + H[34S]- + HS- + TS- = FeH[34S]HSTS- + 3HS- +Fe(HS)3- + H[34S]- + HS- + H[34S]- = FeH[34S]HSH[34S]- + 3HS- +Fe(HS)3- + H[34S]- + HS- + D[34S]- = FeH[34S]HSD[34S]- + 3HS- +Fe(HS)3- + H[34S]- + HS- + T[34S]- = FeH[34S]HST[34S]- + 3HS- +Fe(HS)3- + H[34S]- + DS- + HS- = FeH[34S]DSHS- + 3HS- +Fe(HS)3- + H[34S]- + DS- + DS- = FeH[34S]DSDS- + 3HS- +Fe(HS)3- + H[34S]- + DS- + TS- = FeH[34S]DSTS- + 3HS- +Fe(HS)3- + H[34S]- + DS- + H[34S]- = FeH[34S]DSH[34S]- + 3HS- +Fe(HS)3- + H[34S]- + DS- + D[34S]- = FeH[34S]DSD[34S]- + 3HS- +Fe(HS)3- + H[34S]- + DS- + T[34S]- = FeH[34S]DST[34S]- + 3HS- +Fe(HS)3- + H[34S]- + TS- + HS- = FeH[34S]TSHS- + 3HS- +Fe(HS)3- + H[34S]- + TS- + DS- = FeH[34S]TSDS- + 3HS- +Fe(HS)3- + H[34S]- + TS- + H[34S]- = FeH[34S]TSH[34S]- + 3HS- +Fe(HS)3- + H[34S]- + TS- + D[34S]- = FeH[34S]TSD[34S]- + 3HS- +Fe(HS)3- + H[34S]- + H[34S]- + HS- = FeH[34S]H[34S]HS- + 3HS- +Fe(HS)3- + H[34S]- + H[34S]- + DS- = FeH[34S]H[34S]DS- + 3HS- +Fe(HS)3- + H[34S]- + H[34S]- + TS- = FeH[34S]H[34S]TS- + 3HS- +Fe(HS)3- + H[34S]- + H[34S]- + H[34S]- = FeH[34S]H[34S]H[34S]- + 3HS- +Fe(HS)3- + H[34S]- + H[34S]- + D[34S]- = FeH[34S]H[34S]D[34S]- + 3HS- +Fe(HS)3- + H[34S]- + H[34S]- + T[34S]- = FeH[34S]H[34S]T[34S]- + 3HS- +Fe(HS)3- + H[34S]- + D[34S]- + HS- = FeH[34S]D[34S]HS- + 3HS- +Fe(HS)3- + H[34S]- + D[34S]- + DS- = FeH[34S]D[34S]DS- + 3HS- +Fe(HS)3- + H[34S]- + D[34S]- + TS- = FeH[34S]D[34S]TS- + 3HS- +Fe(HS)3- + H[34S]- + D[34S]- + H[34S]- = FeH[34S]D[34S]H[34S]- + 3HS- +Fe(HS)3- + H[34S]- + T[34S]- + HS- = FeH[34S]T[34S]HS- + 3HS- +Fe(HS)3- + H[34S]- + T[34S]- + DS- = FeH[34S]T[34S]DS- + 3HS- +Fe(HS)3- + H[34S]- + T[34S]- + H[34S]- = FeH[34S]T[34S]H[34S]- + 3HS- +Fe(HS)3- + D[34S]- + HS- + HS- = FeD[34S]HSHS- + 3HS- +Fe(HS)3- + D[34S]- + HS- + DS- = FeD[34S]HSDS- + 3HS- +Fe(HS)3- + D[34S]- + HS- + TS- = FeD[34S]HSTS- + 3HS- +Fe(HS)3- + D[34S]- + HS- + H[34S]- = FeD[34S]HSH[34S]- + 3HS- +Fe(HS)3- + D[34S]- + HS- + D[34S]- = FeD[34S]HSD[34S]- + 3HS- +Fe(HS)3- + D[34S]- + HS- + T[34S]- = FeD[34S]HST[34S]- + 3HS- +Fe(HS)3- + D[34S]- + DS- + HS- = FeD[34S]DSHS- + 3HS- +Fe(HS)3- + D[34S]- + DS- + TS- = FeD[34S]DSTS- + 3HS- +Fe(HS)3- + D[34S]- + DS- + H[34S]- = FeD[34S]DSH[34S]- + 3HS- +Fe(HS)3- + D[34S]- + TS- + HS- = FeD[34S]TSHS- + 3HS- +Fe(HS)3- + D[34S]- + TS- + DS- = FeD[34S]TSDS- + 3HS- +Fe(HS)3- + D[34S]- + TS- + H[34S]- = FeD[34S]TSH[34S]- + 3HS- +Fe(HS)3- + D[34S]- + H[34S]- + HS- = FeD[34S]H[34S]HS- + 3HS- +Fe(HS)3- + D[34S]- + H[34S]- + DS- = FeD[34S]H[34S]DS- + 3HS- +Fe(HS)3- + D[34S]- + H[34S]- + TS- = FeD[34S]H[34S]TS- + 3HS- +Fe(HS)3- + D[34S]- + H[34S]- + H[34S]- = FeD[34S]H[34S]H[34S]- + 3HS- +Fe(HS)3- + D[34S]- + D[34S]- + HS- = FeD[34S]D[34S]HS- + 3HS- +Fe(HS)3- + D[34S]- + T[34S]- + HS- = FeD[34S]T[34S]HS- + 3HS- +Fe(HS)3- + T[34S]- + HS- + HS- = FeT[34S]HSHS- + 3HS- +Fe(HS)3- + T[34S]- + HS- + DS- = FeT[34S]HSDS- + 3HS- +Fe(HS)3- + T[34S]- + HS- + H[34S]- = FeT[34S]HSH[34S]- + 3HS- +Fe(HS)3- + T[34S]- + HS- + D[34S]- = FeT[34S]HSD[34S]- + 3HS- +Fe(HS)3- + T[34S]- + DS- + HS- = FeT[34S]DSHS- + 3HS- +Fe(HS)3- + T[34S]- + DS- + DS- = FeT[34S]DSDS- + 3HS- +Fe(HS)3- + T[34S]- + DS- + H[34S]- = FeT[34S]DSH[34S]- + 3HS- +Fe(HS)3- + T[34S]- + H[34S]- + HS- = FeT[34S]H[34S]HS- + 3HS- +Fe(HS)3- + T[34S]- + H[34S]- + DS- = FeT[34S]H[34S]DS- + 3HS- +Fe(HS)3- + T[34S]- + H[34S]- + H[34S]- = FeT[34S]H[34S]H[34S]- + 3HS- +Fe(HS)3- + T[34S]- + D[34S]- + HS- = FeT[34S]D[34S]HS- + 3HS- +# +# Missing FeHPO4 reactions +# +# +# Missing FeH2PO4+ reactions +# +# +# Added FeOH+2 reactions 16Dec09 +# +FeOH+2 + OD- = FeOD+2 + OH- +FeOH+2 + OT- = FeOT+2 + OH- +FeOH+2 + [18O]H- = Fe[18O]H+2 + OH- +FeOH+2 + [18O]D- = Fe[18O]D+2 + OH- +FeOH+2 + [18O]T- = Fe[18O]T+2 + OH- +# +# Added Fe(OH)2+ reactions 16Dec09 +# Revised 17Dec09, limited the number of species +# +Fe(OH)2+ + OH- + OD- = FeOHOD+ + 2OH- +Fe(OH)2+ + OH- + OT- = FeOHOT+ + 2OH- +Fe(OH)2+ + OH- + [18O]H- = FeOH[18O]H+ + 2OH- +Fe(OH)2+ + OH- + [18O]D- = FeOH[18O]D+ + 2OH- +Fe(OH)2+ + OH- + [18O]T- = FeOH[18O]T+ + 2OH- +Fe(OH)2+ + OD- + OH- = FeODOH+ + 2OH- +Fe(OH)2+ + OD- + OD- = FeODOD+ + 2OH- +Fe(OH)2+ + OD- + OT- = FeODOT+ + 2OH- +Fe(OH)2+ + OD- + [18O]H- = FeOD[18O]H+ + 2OH- +Fe(OH)2+ + OD- + [18O]D- = FeOD[18O]D+ + 2OH- +Fe(OH)2+ + OD- + [18O]T- = FeOD[18O]T+ + 2OH- +Fe(OH)2+ + OT- + OH- = FeOTOH+ + 2OH- +Fe(OH)2+ + OT- + OD- = FeOTOD+ + 2OH- +Fe(OH)2+ + OT- + [18O]H- = FeOT[18O]H+ + 2OH- +Fe(OH)2+ + OT- + [18O]D- = FeOT[18O]D+ + 2OH- +Fe(OH)2+ + [18O]H- + OH- = Fe[18O]HOH+ + 2OH- +Fe(OH)2+ + [18O]H- + OD- = Fe[18O]HOD+ + 2OH- +Fe(OH)2+ + [18O]H- + OT- = Fe[18O]HOT+ + 2OH- +Fe(OH)2+ + [18O]H- + [18O]H- = Fe[18O]H[18O]H+ + 2OH- +Fe(OH)2+ + [18O]H- + [18O]D- = Fe[18O]H[18O]D+ + 2OH- +Fe(OH)2+ + [18O]H- + [18O]T- = Fe[18O]H[18O]T+ + 2OH- +Fe(OH)2+ + [18O]D- + OH- = Fe[18O]DOH+ + 2OH- +Fe(OH)2+ + [18O]D- + OD- = Fe[18O]DOD+ + 2OH- +Fe(OH)2+ + [18O]D- + OT- = Fe[18O]DOT+ + 2OH- +Fe(OH)2+ + [18O]D- + [18O]H- = Fe[18O]D[18O]H+ + 2OH- +Fe(OH)2+ + [18O]D- + [18O]D- = Fe[18O]D[18O]D+ + 2OH- +Fe(OH)2+ + [18O]D- + [18O]T- = Fe[18O]D[18O]T+ + 2OH- +Fe(OH)2+ + [18O]T- + OH- = Fe[18O]TOH+ + 2OH- +Fe(OH)2+ + [18O]T- + OD- = Fe[18O]TOD+ + 2OH- +Fe(OH)2+ + [18O]T- + [18O]H- = Fe[18O]T[18O]H+ + 2OH- +Fe(OH)2+ + [18O]T- + [18O]D- = Fe[18O]T[18O]D+ + 2OH- +# +# Added Fe(OH)3 reactions 16Dec09 +# Revised 17Dec09, limited the number of species +# +Fe(OH)3 + OH- + OH- + OD- = FeOHOHOD + 3OH- +Fe(OH)3 + OH- + OH- + OT- = FeOHOHOT + 3OH- +Fe(OH)3 + OH- + OH- + [18O]H- = FeOHOH[18O]H + 3OH- +Fe(OH)3 + OH- + OH- + [18O]D- = FeOHOH[18O]D + 3OH- +Fe(OH)3 + OH- + OH- + [18O]T- = FeOHOH[18O]T + 3OH- +Fe(OH)3 + OH- + OD- + OH- = FeOHODOH + 3OH- +Fe(OH)3 + OH- + OD- + OD- = FeOHODOD + 3OH- +Fe(OH)3 + OH- + OD- + OT- = FeOHODOT + 3OH- +Fe(OH)3 + OH- + OD- + [18O]H- = FeOHOD[18O]H + 3OH- +Fe(OH)3 + OH- + OD- + [18O]D- = FeOHOD[18O]D + 3OH- +Fe(OH)3 + OH- + OD- + [18O]T- = FeOHOD[18O]T + 3OH- +Fe(OH)3 + OH- + OT- + OH- = FeOHOTOH + 3OH- +Fe(OH)3 + OH- + OT- + OD- = FeOHOTOD + 3OH- +Fe(OH)3 + OH- + OT- + [18O]H- = FeOHOT[18O]H + 3OH- +Fe(OH)3 + OH- + OT- + [18O]D- = FeOHOT[18O]D + 3OH- +Fe(OH)3 + OH- + [18O]H- + OH- = FeOH[18O]HOH + 3OH- +Fe(OH)3 + OH- + [18O]H- + OD- = FeOH[18O]HOD + 3OH- +Fe(OH)3 + OH- + [18O]H- + OT- = FeOH[18O]HOT + 3OH- +Fe(OH)3 + OH- + [18O]H- + [18O]H- = FeOH[18O]H[18O]H + 3OH- +Fe(OH)3 + OH- + [18O]H- + [18O]D- = FeOH[18O]H[18O]D + 3OH- +Fe(OH)3 + OH- + [18O]H- + [18O]T- = FeOH[18O]H[18O]T + 3OH- +Fe(OH)3 + OH- + [18O]D- + OH- = FeOH[18O]DOH + 3OH- +Fe(OH)3 + OH- + [18O]D- + OD- = FeOH[18O]DOD + 3OH- +Fe(OH)3 + OH- + [18O]D- + OT- = FeOH[18O]DOT + 3OH- +Fe(OH)3 + OH- + [18O]D- + [18O]H- = FeOH[18O]D[18O]H + 3OH- +Fe(OH)3 + OH- + [18O]D- + [18O]D- = FeOH[18O]D[18O]D + 3OH- +Fe(OH)3 + OH- + [18O]D- + [18O]T- = FeOH[18O]D[18O]T + 3OH- +Fe(OH)3 + OH- + [18O]T- + OH- = FeOH[18O]TOH + 3OH- +Fe(OH)3 + OH- + [18O]T- + OD- = FeOH[18O]TOD + 3OH- +Fe(OH)3 + OH- + [18O]T- + [18O]H- = FeOH[18O]T[18O]H + 3OH- +Fe(OH)3 + OH- + [18O]T- + [18O]D- = FeOH[18O]T[18O]D + 3OH- +Fe(OH)3 + OD- + OH- + OH- = FeODOHOH + 3OH- +Fe(OH)3 + OD- + OH- + OD- = FeODOHOD + 3OH- +Fe(OH)3 + OD- + OH- + OT- = FeODOHOT + 3OH- +Fe(OH)3 + OD- + OH- + [18O]H- = FeODOH[18O]H + 3OH- +Fe(OH)3 + OD- + OH- + [18O]D- = FeODOH[18O]D + 3OH- +Fe(OH)3 + OD- + OH- + [18O]T- = FeODOH[18O]T + 3OH- +Fe(OH)3 + OD- + OD- + OH- = FeODODOH + 3OH- +Fe(OH)3 + OD- + OD- + OT- = FeODODOT + 3OH- +Fe(OH)3 + OD- + OD- + [18O]H- = FeODOD[18O]H + 3OH- +Fe(OH)3 + OD- + OD- + [18O]T- = FeODOD[18O]T + 3OH- +Fe(OH)3 + OD- + OT- + OH- = FeODOTOH + 3OH- +Fe(OH)3 + OD- + OT- + OD- = FeODOTOD + 3OH- +Fe(OH)3 + OD- + OT- + [18O]H- = FeODOT[18O]H + 3OH- +Fe(OH)3 + OD- + OT- + [18O]D- = FeODOT[18O]D + 3OH- +Fe(OH)3 + OD- + [18O]H- + OH- = FeOD[18O]HOH + 3OH- +Fe(OH)3 + OD- + [18O]H- + OD- = FeOD[18O]HOD + 3OH- +Fe(OH)3 + OD- + [18O]H- + OT- = FeOD[18O]HOT + 3OH- +Fe(OH)3 + OD- + [18O]H- + [18O]H- = FeOD[18O]H[18O]H + 3OH- +Fe(OH)3 + OD- + [18O]H- + [18O]D- = FeOD[18O]H[18O]D + 3OH- +Fe(OH)3 + OD- + [18O]H- + [18O]T- = FeOD[18O]H[18O]T + 3OH- +Fe(OH)3 + OD- + [18O]D- + OH- = FeOD[18O]DOH + 3OH- +Fe(OH)3 + OD- + [18O]D- + OT- = FeOD[18O]DOT + 3OH- +Fe(OH)3 + OD- + [18O]D- + [18O]H- = FeOD[18O]D[18O]H + 3OH- +Fe(OH)3 + OD- + [18O]T- + OH- = FeOD[18O]TOH + 3OH- +Fe(OH)3 + OD- + [18O]T- + OD- = FeOD[18O]TOD + 3OH- +Fe(OH)3 + OD- + [18O]T- + [18O]H- = FeOD[18O]T[18O]H + 3OH- +Fe(OH)3 + OT- + OH- + OH- = FeOTOHOH + 3OH- +Fe(OH)3 + OT- + OH- + OD- = FeOTOHOD + 3OH- +Fe(OH)3 + OT- + OH- + [18O]H- = FeOTOH[18O]H + 3OH- +Fe(OH)3 + OT- + OH- + [18O]D- = FeOTOH[18O]D + 3OH- +Fe(OH)3 + OT- + OD- + OH- = FeOTODOH + 3OH- +Fe(OH)3 + OT- + OD- + OD- = FeOTODOD + 3OH- +Fe(OH)3 + OT- + OD- + [18O]H- = FeOTOD[18O]H + 3OH- +Fe(OH)3 + OT- + OD- + [18O]D- = FeOTOD[18O]D + 3OH- +Fe(OH)3 + OT- + [18O]H- + OH- = FeOT[18O]HOH + 3OH- +Fe(OH)3 + OT- + [18O]H- + OD- = FeOT[18O]HOD + 3OH- +Fe(OH)3 + OT- + [18O]H- + [18O]H- = FeOT[18O]H[18O]H + 3OH- +Fe(OH)3 + OT- + [18O]H- + [18O]D- = FeOT[18O]H[18O]D + 3OH- +Fe(OH)3 + OT- + [18O]D- + OH- = FeOT[18O]DOH + 3OH- +Fe(OH)3 + OT- + [18O]D- + OD- = FeOT[18O]DOD + 3OH- +Fe(OH)3 + OT- + [18O]D- + [18O]H- = FeOT[18O]D[18O]H + 3OH- +Fe(OH)3 + [18O]H- + OH- + OH- = Fe[18O]HOHOH + 3OH- +Fe(OH)3 + [18O]H- + OH- + OD- = Fe[18O]HOHOD + 3OH- +Fe(OH)3 + [18O]H- + OH- + OT- = Fe[18O]HOHOT + 3OH- +Fe(OH)3 + [18O]H- + OH- + [18O]H- = Fe[18O]HOH[18O]H + 3OH- +Fe(OH)3 + [18O]H- + OH- + [18O]D- = Fe[18O]HOH[18O]D + 3OH- +Fe(OH)3 + [18O]H- + OH- + [18O]T- = Fe[18O]HOH[18O]T + 3OH- +Fe(OH)3 + [18O]H- + OD- + OH- = Fe[18O]HODOH + 3OH- +Fe(OH)3 + [18O]H- + OD- + OD- = Fe[18O]HODOD + 3OH- +Fe(OH)3 + [18O]H- + OD- + OT- = Fe[18O]HODOT + 3OH- +Fe(OH)3 + [18O]H- + OD- + [18O]H- = Fe[18O]HOD[18O]H + 3OH- +Fe(OH)3 + [18O]H- + OD- + [18O]D- = Fe[18O]HOD[18O]D + 3OH- +Fe(OH)3 + [18O]H- + OD- + [18O]T- = Fe[18O]HOD[18O]T + 3OH- +Fe(OH)3 + [18O]H- + OT- + OH- = Fe[18O]HOTOH + 3OH- +Fe(OH)3 + [18O]H- + OT- + OD- = Fe[18O]HOTOD + 3OH- +Fe(OH)3 + [18O]H- + OT- + [18O]H- = Fe[18O]HOT[18O]H + 3OH- +Fe(OH)3 + [18O]H- + OT- + [18O]D- = Fe[18O]HOT[18O]D + 3OH- +Fe(OH)3 + [18O]H- + [18O]H- + OH- = Fe[18O]H[18O]HOH + 3OH- +Fe(OH)3 + [18O]H- + [18O]H- + OD- = Fe[18O]H[18O]HOD + 3OH- +Fe(OH)3 + [18O]H- + [18O]H- + OT- = Fe[18O]H[18O]HOT + 3OH- +Fe(OH)3 + [18O]H- + [18O]D- + OH- = Fe[18O]H[18O]DOH + 3OH- +Fe(OH)3 + [18O]H- + [18O]D- + OD- = Fe[18O]H[18O]DOD + 3OH- +Fe(OH)3 + [18O]H- + [18O]D- + OT- = Fe[18O]H[18O]DOT + 3OH- +Fe(OH)3 + [18O]H- + [18O]T- + OH- = Fe[18O]H[18O]TOH + 3OH- +Fe(OH)3 + [18O]H- + [18O]T- + OD- = Fe[18O]H[18O]TOD + 3OH- +Fe(OH)3 + [18O]D- + OH- + OH- = Fe[18O]DOHOH + 3OH- +Fe(OH)3 + [18O]D- + OH- + OD- = Fe[18O]DOHOD + 3OH- +Fe(OH)3 + [18O]D- + OH- + OT- = Fe[18O]DOHOT + 3OH- +Fe(OH)3 + [18O]D- + OH- + [18O]H- = Fe[18O]DOH[18O]H + 3OH- +Fe(OH)3 + [18O]D- + OH- + [18O]D- = Fe[18O]DOH[18O]D + 3OH- +Fe(OH)3 + [18O]D- + OH- + [18O]T- = Fe[18O]DOH[18O]T + 3OH- +Fe(OH)3 + [18O]D- + OD- + OH- = Fe[18O]DODOH + 3OH- +Fe(OH)3 + [18O]D- + OD- + OT- = Fe[18O]DODOT + 3OH- +Fe(OH)3 + [18O]D- + OD- + [18O]H- = Fe[18O]DOD[18O]H + 3OH- +Fe(OH)3 + [18O]D- + OT- + OH- = Fe[18O]DOTOH + 3OH- +Fe(OH)3 + [18O]D- + OT- + OD- = Fe[18O]DOTOD + 3OH- +Fe(OH)3 + [18O]D- + OT- + [18O]H- = Fe[18O]DOT[18O]H + 3OH- +Fe(OH)3 + [18O]D- + [18O]H- + OH- = Fe[18O]D[18O]HOH + 3OH- +Fe(OH)3 + [18O]D- + [18O]H- + OD- = Fe[18O]D[18O]HOD + 3OH- +Fe(OH)3 + [18O]D- + [18O]H- + OT- = Fe[18O]D[18O]HOT + 3OH- +Fe(OH)3 + [18O]D- + [18O]D- + OH- = Fe[18O]D[18O]DOH + 3OH- +Fe(OH)3 + [18O]D- + [18O]T- + OH- = Fe[18O]D[18O]TOH + 3OH- +Fe(OH)3 + [18O]T- + OH- + OH- = Fe[18O]TOHOH + 3OH- +Fe(OH)3 + [18O]T- + OH- + OD- = Fe[18O]TOHOD + 3OH- +Fe(OH)3 + [18O]T- + OH- + [18O]H- = Fe[18O]TOH[18O]H + 3OH- +Fe(OH)3 + [18O]T- + OH- + [18O]D- = Fe[18O]TOH[18O]D + 3OH- +Fe(OH)3 + [18O]T- + OD- + OH- = Fe[18O]TODOH + 3OH- +Fe(OH)3 + [18O]T- + OD- + OD- = Fe[18O]TODOD + 3OH- +Fe(OH)3 + [18O]T- + OD- + [18O]H- = Fe[18O]TOD[18O]H + 3OH- +Fe(OH)3 + [18O]T- + [18O]H- + OH- = Fe[18O]T[18O]HOH + 3OH- +Fe(OH)3 + [18O]T- + [18O]H- + OD- = Fe[18O]T[18O]HOD + 3OH- +Fe(OH)3 + [18O]T- + [18O]D- + OH- = Fe[18O]T[18O]DOH + 3OH- +# +# Added Fe(OH)4- reactions 16Dec09 +# Revised 17Dec09, limited the number of species +# +Fe(OH)4- + OH- + OH- + OH- + OD- = FeOHOHOHOD- + 4OH- +Fe(OH)4- + OH- + OH- + OH- + OT- = FeOHOHOHOT- + 4OH- +Fe(OH)4- + OH- + OH- + OH- + [18O]H- = FeOHOHOH[18O]H- + 4OH- +Fe(OH)4- + OH- + OH- + OH- + [18O]D- = FeOHOHOH[18O]D- + 4OH- +Fe(OH)4- + OH- + OH- + OH- + [18O]T- = FeOHOHOH[18O]T- + 4OH- +Fe(OH)4- + OH- + OH- + OD- + OH- = FeOHOHODOH- + 4OH- +Fe(OH)4- + OH- + OH- + OD- + OD- = FeOHOHODOD- + 4OH- +Fe(OH)4- + OH- + OH- + OD- + OT- = FeOHOHODOT- + 4OH- +Fe(OH)4- + OH- + OH- + OD- + [18O]H- = FeOHOHOD[18O]H- + 4OH- +Fe(OH)4- + OH- + OH- + OD- + [18O]D- = FeOHOHOD[18O]D- + 4OH- +Fe(OH)4- + OH- + OH- + OD- + [18O]T- = FeOHOHOD[18O]T- + 4OH- +Fe(OH)4- + OH- + OH- + OT- + OH- = FeOHOHOTOH- + 4OH- +Fe(OH)4- + OH- + OH- + OT- + OD- = FeOHOHOTOD- + 4OH- +Fe(OH)4- + OH- + OH- + OT- + [18O]H- = FeOHOHOT[18O]H- + 4OH- +Fe(OH)4- + OH- + OH- + OT- + [18O]D- = FeOHOHOT[18O]D- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]H- + OH- = FeOHOH[18O]HOH- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]H- + OD- = FeOHOH[18O]HOD- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]H- + OT- = FeOHOH[18O]HOT- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]H- + [18O]H- = FeOHOH[18O]H[18O]H- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]H- + [18O]D- = FeOHOH[18O]H[18O]D- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]H- + [18O]T- = FeOHOH[18O]H[18O]T- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]D- + OH- = FeOHOH[18O]DOH- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]D- + OD- = FeOHOH[18O]DOD- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]D- + OT- = FeOHOH[18O]DOT- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]D- + [18O]H- = FeOHOH[18O]D[18O]H- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]D- + [18O]D- = FeOHOH[18O]D[18O]D- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]D- + [18O]T- = FeOHOH[18O]D[18O]T- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]T- + OH- = FeOHOH[18O]TOH- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]T- + OD- = FeOHOH[18O]TOD- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]T- + [18O]H- = FeOHOH[18O]T[18O]H- + 4OH- +Fe(OH)4- + OH- + OH- + [18O]T- + [18O]D- = FeOHOH[18O]T[18O]D- + 4OH- +Fe(OH)4- + OH- + OD- + OH- + OH- = FeOHODOHOH- + 4OH- +Fe(OH)4- + OH- + OD- + OH- + OD- = FeOHODOHOD- + 4OH- +Fe(OH)4- + OH- + OD- + OH- + OT- = FeOHODOHOT- + 4OH- +Fe(OH)4- + OH- + OD- + OH- + [18O]H- = FeOHODOH[18O]H- + 4OH- +Fe(OH)4- + OH- + OD- + OH- + [18O]D- = FeOHODOH[18O]D- + 4OH- +Fe(OH)4- + OH- + OD- + OH- + [18O]T- = FeOHODOH[18O]T- + 4OH- +Fe(OH)4- + OH- + OD- + OD- + OH- = FeOHODODOH- + 4OH- +Fe(OH)4- + OH- + OD- + OD- + OT- = FeOHODODOT- + 4OH- +Fe(OH)4- + OH- + OD- + OD- + [18O]H- = FeOHODOD[18O]H- + 4OH- +Fe(OH)4- + OH- + OD- + OD- + [18O]T- = FeOHODOD[18O]T- + 4OH- +Fe(OH)4- + OH- + OD- + OT- + OH- = FeOHODOTOH- + 4OH- +Fe(OH)4- + OH- + OD- + OT- + OD- = FeOHODOTOD- + 4OH- +Fe(OH)4- + OH- + OD- + OT- + [18O]H- = FeOHODOT[18O]H- + 4OH- +Fe(OH)4- + OH- + OD- + OT- + [18O]D- = FeOHODOT[18O]D- + 4OH- +Fe(OH)4- + OH- + OD- + [18O]H- + OH- = FeOHOD[18O]HOH- + 4OH- +Fe(OH)4- + OH- + OD- + [18O]H- + OD- = FeOHOD[18O]HOD- + 4OH- +Fe(OH)4- + OH- + OD- + [18O]H- + OT- = FeOHOD[18O]HOT- + 4OH- +Fe(OH)4- + OH- + OD- + [18O]H- + [18O]H- = FeOHOD[18O]H[18O]H- + 4OH- +Fe(OH)4- + OH- + OD- + [18O]H- + [18O]D- = FeOHOD[18O]H[18O]D- + 4OH- +Fe(OH)4- + OH- + OD- + [18O]H- + [18O]T- = FeOHOD[18O]H[18O]T- + 4OH- +Fe(OH)4- + OH- + OD- + [18O]D- + OH- = FeOHOD[18O]DOH- + 4OH- +Fe(OH)4- + OH- + OD- + [18O]D- + OT- = FeOHOD[18O]DOT- + 4OH- +Fe(OH)4- + OH- + OD- + [18O]D- + [18O]H- = FeOHOD[18O]D[18O]H- + 4OH- +Fe(OH)4- + OH- + OD- + [18O]T- + OH- = FeOHOD[18O]TOH- + 4OH- +Fe(OH)4- + OH- + OD- + [18O]T- + OD- = FeOHOD[18O]TOD- + 4OH- +Fe(OH)4- + OH- + OD- + [18O]T- + [18O]H- = FeOHOD[18O]T[18O]H- + 4OH- +Fe(OH)4- + OH- + OT- + OH- + OH- = FeOHOTOHOH- + 4OH- +Fe(OH)4- + OH- + OT- + OH- + OD- = FeOHOTOHOD- + 4OH- +Fe(OH)4- + OH- + OT- + OH- + [18O]H- = FeOHOTOH[18O]H- + 4OH- +Fe(OH)4- + OH- + OT- + OH- + [18O]D- = FeOHOTOH[18O]D- + 4OH- +Fe(OH)4- + OH- + OT- + OD- + OH- = FeOHOTODOH- + 4OH- +Fe(OH)4- + OH- + OT- + OD- + OD- = FeOHOTODOD- + 4OH- +Fe(OH)4- + OH- + OT- + OD- + [18O]H- = FeOHOTOD[18O]H- + 4OH- +Fe(OH)4- + OH- + OT- + OD- + [18O]D- = FeOHOTOD[18O]D- + 4OH- +Fe(OH)4- + OH- + OT- + [18O]H- + OH- = FeOHOT[18O]HOH- + 4OH- +Fe(OH)4- + OH- + OT- + [18O]H- + OD- = FeOHOT[18O]HOD- + 4OH- +Fe(OH)4- + OH- + OT- + [18O]H- + [18O]H- = FeOHOT[18O]H[18O]H- + 4OH- +Fe(OH)4- + OH- + OT- + [18O]H- + [18O]D- = FeOHOT[18O]H[18O]D- + 4OH- +Fe(OH)4- + OH- + OT- + [18O]D- + OH- = FeOHOT[18O]DOH- + 4OH- +Fe(OH)4- + OH- + OT- + [18O]D- + OD- = FeOHOT[18O]DOD- + 4OH- +Fe(OH)4- + OH- + OT- + [18O]D- + [18O]H- = FeOHOT[18O]D[18O]H- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OH- + OH- = FeOH[18O]HOHOH- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OH- + OD- = FeOH[18O]HOHOD- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OH- + OT- = FeOH[18O]HOHOT- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OH- + [18O]H- = FeOH[18O]HOH[18O]H- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OH- + [18O]D- = FeOH[18O]HOH[18O]D- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OH- + [18O]T- = FeOH[18O]HOH[18O]T- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OD- + OH- = FeOH[18O]HODOH- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OD- + OD- = FeOH[18O]HODOD- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OD- + OT- = FeOH[18O]HODOT- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OD- + [18O]H- = FeOH[18O]HOD[18O]H- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OD- + [18O]D- = FeOH[18O]HOD[18O]D- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OD- + [18O]T- = FeOH[18O]HOD[18O]T- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OT- + OH- = FeOH[18O]HOTOH- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OT- + OD- = FeOH[18O]HOTOD- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OT- + [18O]H- = FeOH[18O]HOT[18O]H- + 4OH- +Fe(OH)4- + OH- + [18O]H- + OT- + [18O]D- = FeOH[18O]HOT[18O]D- + 4OH- +Fe(OH)4- + OH- + [18O]H- + [18O]H- + OH- = FeOH[18O]H[18O]HOH- + 4OH- +Fe(OH)4- + OH- + [18O]H- + [18O]H- + OD- = FeOH[18O]H[18O]HOD- + 4OH- +Fe(OH)4- + OH- + [18O]H- + [18O]H- + OT- = FeOH[18O]H[18O]HOT- + 4OH- +Fe(OH)4- + OH- + [18O]H- + [18O]D- + OH- = FeOH[18O]H[18O]DOH- + 4OH- +Fe(OH)4- + OH- + [18O]H- + [18O]D- + OD- = FeOH[18O]H[18O]DOD- + 4OH- +Fe(OH)4- + OH- + [18O]H- + [18O]D- + OT- = FeOH[18O]H[18O]DOT- + 4OH- +Fe(OH)4- + OH- + [18O]H- + [18O]T- + OH- = FeOH[18O]H[18O]TOH- + 4OH- +Fe(OH)4- + OH- + [18O]H- + [18O]T- + OD- = FeOH[18O]H[18O]TOD- + 4OH- +Fe(OH)4- + OH- + [18O]D- + OH- + OH- = FeOH[18O]DOHOH- + 4OH- +Fe(OH)4- + OH- + [18O]D- + OH- + OD- = FeOH[18O]DOHOD- + 4OH- +Fe(OH)4- + OH- + [18O]D- + OH- + OT- = FeOH[18O]DOHOT- + 4OH- +Fe(OH)4- + OH- + [18O]D- + OH- + [18O]H- = FeOH[18O]DOH[18O]H- + 4OH- +Fe(OH)4- + OH- + [18O]D- + OH- + [18O]D- = FeOH[18O]DOH[18O]D- + 4OH- +Fe(OH)4- + OH- + [18O]D- + OH- + [18O]T- = FeOH[18O]DOH[18O]T- + 4OH- +Fe(OH)4- + OH- + [18O]D- + OD- + OH- = FeOH[18O]DODOH- + 4OH- +Fe(OH)4- + OH- + [18O]D- + OD- + OT- = FeOH[18O]DODOT- + 4OH- +Fe(OH)4- + OH- + [18O]D- + OD- + [18O]H- = FeOH[18O]DOD[18O]H- + 4OH- +Fe(OH)4- + OH- + [18O]D- + OT- + OH- = FeOH[18O]DOTOH- + 4OH- +Fe(OH)4- + OH- + [18O]D- + OT- + OD- = FeOH[18O]DOTOD- + 4OH- +Fe(OH)4- + OH- + [18O]D- + OT- + [18O]H- = FeOH[18O]DOT[18O]H- + 4OH- +Fe(OH)4- + OH- + [18O]D- + [18O]H- + OH- = FeOH[18O]D[18O]HOH- + 4OH- +Fe(OH)4- + OH- + [18O]D- + [18O]H- + OD- = FeOH[18O]D[18O]HOD- + 4OH- +Fe(OH)4- + OH- + [18O]D- + [18O]H- + OT- = FeOH[18O]D[18O]HOT- + 4OH- +Fe(OH)4- + OH- + [18O]D- + [18O]D- + OH- = FeOH[18O]D[18O]DOH- + 4OH- +Fe(OH)4- + OH- + [18O]D- + [18O]T- + OH- = FeOH[18O]D[18O]TOH- + 4OH- +Fe(OH)4- + OH- + [18O]T- + OH- + OH- = FeOH[18O]TOHOH- + 4OH- +Fe(OH)4- + OH- + [18O]T- + OH- + OD- = FeOH[18O]TOHOD- + 4OH- +Fe(OH)4- + OH- + [18O]T- + OH- + [18O]H- = FeOH[18O]TOH[18O]H- + 4OH- +Fe(OH)4- + OH- + [18O]T- + OH- + [18O]D- = FeOH[18O]TOH[18O]D- + 4OH- +Fe(OH)4- + OH- + [18O]T- + OD- + OH- = FeOH[18O]TODOH- + 4OH- +Fe(OH)4- + OH- + [18O]T- + OD- + OD- = FeOH[18O]TODOD- + 4OH- +Fe(OH)4- + OH- + [18O]T- + OD- + [18O]H- = FeOH[18O]TOD[18O]H- + 4OH- +Fe(OH)4- + OH- + [18O]T- + [18O]H- + OH- = FeOH[18O]T[18O]HOH- + 4OH- +Fe(OH)4- + OH- + [18O]T- + [18O]H- + OD- = FeOH[18O]T[18O]HOD- + 4OH- +Fe(OH)4- + OH- + [18O]T- + [18O]D- + OH- = FeOH[18O]T[18O]DOH- + 4OH- +Fe(OH)4- + OD- + OH- + OH- + OH- = FeODOHOHOH- + 4OH- +Fe(OH)4- + OD- + OH- + OH- + OD- = FeODOHOHOD- + 4OH- +Fe(OH)4- + OD- + OH- + OH- + OT- = FeODOHOHOT- + 4OH- +Fe(OH)4- + OD- + OH- + OH- + [18O]H- = FeODOHOH[18O]H- + 4OH- +Fe(OH)4- + OD- + OH- + OH- + [18O]D- = FeODOHOH[18O]D- + 4OH- +Fe(OH)4- + OD- + OH- + OH- + [18O]T- = FeODOHOH[18O]T- + 4OH- +Fe(OH)4- + OD- + OH- + OD- + OH- = FeODOHODOH- + 4OH- +Fe(OH)4- + OD- + OH- + OD- + OT- = FeODOHODOT- + 4OH- +Fe(OH)4- + OD- + OH- + OD- + [18O]H- = FeODOHOD[18O]H- + 4OH- +Fe(OH)4- + OD- + OH- + OD- + [18O]T- = FeODOHOD[18O]T- + 4OH- +Fe(OH)4- + OD- + OH- + OT- + OH- = FeODOHOTOH- + 4OH- +Fe(OH)4- + OD- + OH- + OT- + OD- = FeODOHOTOD- + 4OH- +Fe(OH)4- + OD- + OH- + OT- + [18O]H- = FeODOHOT[18O]H- + 4OH- +Fe(OH)4- + OD- + OH- + OT- + [18O]D- = FeODOHOT[18O]D- + 4OH- +Fe(OH)4- + OD- + OH- + [18O]H- + OH- = FeODOH[18O]HOH- + 4OH- +Fe(OH)4- + OD- + OH- + [18O]H- + OD- = FeODOH[18O]HOD- + 4OH- +Fe(OH)4- + OD- + OH- + [18O]H- + OT- = FeODOH[18O]HOT- + 4OH- +Fe(OH)4- + OD- + OH- + [18O]H- + [18O]H- = FeODOH[18O]H[18O]H- + 4OH- +Fe(OH)4- + OD- + OH- + [18O]H- + [18O]D- = FeODOH[18O]H[18O]D- + 4OH- +Fe(OH)4- + OD- + OH- + [18O]H- + [18O]T- = FeODOH[18O]H[18O]T- + 4OH- +Fe(OH)4- + OD- + OH- + [18O]D- + OH- = FeODOH[18O]DOH- + 4OH- +Fe(OH)4- + OD- + OH- + [18O]D- + OT- = FeODOH[18O]DOT- + 4OH- +Fe(OH)4- + OD- + OH- + [18O]D- + [18O]H- = FeODOH[18O]D[18O]H- + 4OH- +Fe(OH)4- + OD- + OH- + [18O]T- + OH- = FeODOH[18O]TOH- + 4OH- +Fe(OH)4- + OD- + OH- + [18O]T- + OD- = FeODOH[18O]TOD- + 4OH- +Fe(OH)4- + OD- + OH- + [18O]T- + [18O]H- = FeODOH[18O]T[18O]H- + 4OH- +Fe(OH)4- + OD- + OD- + OH- + OH- = FeODODOHOH- + 4OH- +Fe(OH)4- + OD- + OD- + OH- + OT- = FeODODOHOT- + 4OH- +Fe(OH)4- + OD- + OD- + OH- + [18O]H- = FeODODOH[18O]H- + 4OH- +Fe(OH)4- + OD- + OD- + OH- + [18O]T- = FeODODOH[18O]T- + 4OH- +Fe(OH)4- + OD- + OD- + OT- + OH- = FeODODOTOH- + 4OH- +Fe(OH)4- + OD- + OD- + OT- + [18O]H- = FeODODOT[18O]H- + 4OH- +Fe(OH)4- + OD- + OD- + [18O]H- + OH- = FeODOD[18O]HOH- + 4OH- +Fe(OH)4- + OD- + OD- + [18O]H- + OT- = FeODOD[18O]HOT- + 4OH- +Fe(OH)4- + OD- + OD- + [18O]H- + [18O]H- = FeODOD[18O]H[18O]H- + 4OH- +Fe(OH)4- + OD- + OD- + [18O]T- + OH- = FeODOD[18O]TOH- + 4OH- +Fe(OH)4- + OD- + OT- + OH- + OH- = FeODOTOHOH- + 4OH- +Fe(OH)4- + OD- + OT- + OH- + OD- = FeODOTOHOD- + 4OH- +Fe(OH)4- + OD- + OT- + OH- + [18O]H- = FeODOTOH[18O]H- + 4OH- +Fe(OH)4- + OD- + OT- + OH- + [18O]D- = FeODOTOH[18O]D- + 4OH- +Fe(OH)4- + OD- + OT- + OD- + OH- = FeODOTODOH- + 4OH- +Fe(OH)4- + OD- + OT- + OD- + [18O]H- = FeODOTOD[18O]H- + 4OH- +Fe(OH)4- + OD- + OT- + [18O]H- + OH- = FeODOT[18O]HOH- + 4OH- +Fe(OH)4- + OD- + OT- + [18O]H- + OD- = FeODOT[18O]HOD- + 4OH- +Fe(OH)4- + OD- + OT- + [18O]H- + [18O]H- = FeODOT[18O]H[18O]H- + 4OH- +Fe(OH)4- + OD- + OT- + [18O]D- + OH- = FeODOT[18O]DOH- + 4OH- +Fe(OH)4- + OD- + [18O]H- + OH- + OH- = FeOD[18O]HOHOH- + 4OH- +Fe(OH)4- + OD- + [18O]H- + OH- + OD- = FeOD[18O]HOHOD- + 4OH- +Fe(OH)4- + OD- + [18O]H- + OH- + OT- = FeOD[18O]HOHOT- + 4OH- +Fe(OH)4- + OD- + [18O]H- + OH- + [18O]H- = FeOD[18O]HOH[18O]H- + 4OH- +Fe(OH)4- + OD- + [18O]H- + OH- + [18O]D- = FeOD[18O]HOH[18O]D- + 4OH- +Fe(OH)4- + OD- + [18O]H- + OH- + [18O]T- = FeOD[18O]HOH[18O]T- + 4OH- +Fe(OH)4- + OD- + [18O]H- + OD- + OH- = FeOD[18O]HODOH- + 4OH- +Fe(OH)4- + OD- + [18O]H- + OD- + OT- = FeOD[18O]HODOT- + 4OH- +Fe(OH)4- + OD- + [18O]H- + OD- + [18O]H- = FeOD[18O]HOD[18O]H- + 4OH- +Fe(OH)4- + OD- + [18O]H- + OT- + OH- = FeOD[18O]HOTOH- + 4OH- +Fe(OH)4- + OD- + [18O]H- + OT- + OD- = FeOD[18O]HOTOD- + 4OH- +Fe(OH)4- + OD- + [18O]H- + OT- + [18O]H- = FeOD[18O]HOT[18O]H- + 4OH- +Fe(OH)4- + OD- + [18O]H- + [18O]H- + OH- = FeOD[18O]H[18O]HOH- + 4OH- +Fe(OH)4- + OD- + [18O]H- + [18O]H- + OD- = FeOD[18O]H[18O]HOD- + 4OH- +Fe(OH)4- + OD- + [18O]H- + [18O]H- + OT- = FeOD[18O]H[18O]HOT- + 4OH- +Fe(OH)4- + OD- + [18O]H- + [18O]D- + OH- = FeOD[18O]H[18O]DOH- + 4OH- +Fe(OH)4- + OD- + [18O]H- + [18O]T- + OH- = FeOD[18O]H[18O]TOH- + 4OH- +Fe(OH)4- + OD- + [18O]D- + OH- + OH- = FeOD[18O]DOHOH- + 4OH- +Fe(OH)4- + OD- + [18O]D- + OH- + OT- = FeOD[18O]DOHOT- + 4OH- +Fe(OH)4- + OD- + [18O]D- + OH- + [18O]H- = FeOD[18O]DOH[18O]H- + 4OH- +Fe(OH)4- + OD- + [18O]D- + OT- + OH- = FeOD[18O]DOTOH- + 4OH- +Fe(OH)4- + OD- + [18O]D- + [18O]H- + OH- = FeOD[18O]D[18O]HOH- + 4OH- +Fe(OH)4- + OD- + [18O]T- + OH- + OH- = FeOD[18O]TOHOH- + 4OH- +Fe(OH)4- + OD- + [18O]T- + OH- + OD- = FeOD[18O]TOHOD- + 4OH- +Fe(OH)4- + OD- + [18O]T- + OH- + [18O]H- = FeOD[18O]TOH[18O]H- + 4OH- +Fe(OH)4- + OD- + [18O]T- + OD- + OH- = FeOD[18O]TODOH- + 4OH- +Fe(OH)4- + OD- + [18O]T- + [18O]H- + OH- = FeOD[18O]T[18O]HOH- + 4OH- +Fe(OH)4- + OT- + OH- + OH- + OH- = FeOTOHOHOH- + 4OH- +Fe(OH)4- + OT- + OH- + OH- + OD- = FeOTOHOHOD- + 4OH- +Fe(OH)4- + OT- + OH- + OH- + [18O]H- = FeOTOHOH[18O]H- + 4OH- +Fe(OH)4- + OT- + OH- + OH- + [18O]D- = FeOTOHOH[18O]D- + 4OH- +Fe(OH)4- + OT- + OH- + OD- + OH- = FeOTOHODOH- + 4OH- +Fe(OH)4- + OT- + OH- + OD- + OD- = FeOTOHODOD- + 4OH- +Fe(OH)4- + OT- + OH- + OD- + [18O]H- = FeOTOHOD[18O]H- + 4OH- +Fe(OH)4- + OT- + OH- + OD- + [18O]D- = FeOTOHOD[18O]D- + 4OH- +Fe(OH)4- + OT- + OH- + [18O]H- + OH- = FeOTOH[18O]HOH- + 4OH- +Fe(OH)4- + OT- + OH- + [18O]H- + OD- = FeOTOH[18O]HOD- + 4OH- +Fe(OH)4- + OT- + OH- + [18O]H- + [18O]H- = FeOTOH[18O]H[18O]H- + 4OH- +Fe(OH)4- + OT- + OH- + [18O]H- + [18O]D- = FeOTOH[18O]H[18O]D- + 4OH- +Fe(OH)4- + OT- + OH- + [18O]D- + OH- = FeOTOH[18O]DOH- + 4OH- +Fe(OH)4- + OT- + OH- + [18O]D- + OD- = FeOTOH[18O]DOD- + 4OH- +Fe(OH)4- + OT- + OH- + [18O]D- + [18O]H- = FeOTOH[18O]D[18O]H- + 4OH- +Fe(OH)4- + OT- + OD- + OH- + OH- = FeOTODOHOH- + 4OH- +Fe(OH)4- + OT- + OD- + OH- + OD- = FeOTODOHOD- + 4OH- +Fe(OH)4- + OT- + OD- + OH- + [18O]H- = FeOTODOH[18O]H- + 4OH- +Fe(OH)4- + OT- + OD- + OH- + [18O]D- = FeOTODOH[18O]D- + 4OH- +Fe(OH)4- + OT- + OD- + OD- + OH- = FeOTODODOH- + 4OH- +Fe(OH)4- + OT- + OD- + OD- + [18O]H- = FeOTODOD[18O]H- + 4OH- +Fe(OH)4- + OT- + OD- + [18O]H- + OH- = FeOTOD[18O]HOH- + 4OH- +Fe(OH)4- + OT- + OD- + [18O]H- + OD- = FeOTOD[18O]HOD- + 4OH- +Fe(OH)4- + OT- + OD- + [18O]H- + [18O]H- = FeOTOD[18O]H[18O]H- + 4OH- +Fe(OH)4- + OT- + OD- + [18O]D- + OH- = FeOTOD[18O]DOH- + 4OH- +Fe(OH)4- + OT- + [18O]H- + OH- + OH- = FeOT[18O]HOHOH- + 4OH- +Fe(OH)4- + OT- + [18O]H- + OH- + OD- = FeOT[18O]HOHOD- + 4OH- +Fe(OH)4- + OT- + [18O]H- + OH- + [18O]H- = FeOT[18O]HOH[18O]H- + 4OH- +Fe(OH)4- + OT- + [18O]H- + OH- + [18O]D- = FeOT[18O]HOH[18O]D- + 4OH- +Fe(OH)4- + OT- + [18O]H- + OD- + OH- = FeOT[18O]HODOH- + 4OH- +Fe(OH)4- + OT- + [18O]H- + OD- + OD- = FeOT[18O]HODOD- + 4OH- +Fe(OH)4- + OT- + [18O]H- + OD- + [18O]H- = FeOT[18O]HOD[18O]H- + 4OH- +Fe(OH)4- + OT- + [18O]H- + [18O]H- + OH- = FeOT[18O]H[18O]HOH- + 4OH- +Fe(OH)4- + OT- + [18O]H- + [18O]H- + OD- = FeOT[18O]H[18O]HOD- + 4OH- +Fe(OH)4- + OT- + [18O]H- + [18O]D- + OH- = FeOT[18O]H[18O]DOH- + 4OH- +Fe(OH)4- + OT- + [18O]D- + OH- + OH- = FeOT[18O]DOHOH- + 4OH- +Fe(OH)4- + OT- + [18O]D- + OH- + OD- = FeOT[18O]DOHOD- + 4OH- +Fe(OH)4- + OT- + [18O]D- + OH- + [18O]H- = FeOT[18O]DOH[18O]H- + 4OH- +Fe(OH)4- + OT- + [18O]D- + OD- + OH- = FeOT[18O]DODOH- + 4OH- +Fe(OH)4- + OT- + [18O]D- + [18O]H- + OH- = FeOT[18O]D[18O]HOH- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OH- + OH- = Fe[18O]HOHOHOH- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OH- + OD- = Fe[18O]HOHOHOD- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OH- + OT- = Fe[18O]HOHOHOT- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OH- + [18O]H- = Fe[18O]HOHOH[18O]H- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OH- + [18O]D- = Fe[18O]HOHOH[18O]D- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OH- + [18O]T- = Fe[18O]HOHOH[18O]T- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OD- + OH- = Fe[18O]HOHODOH- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OD- + OD- = Fe[18O]HOHODOD- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OD- + OT- = Fe[18O]HOHODOT- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OD- + [18O]H- = Fe[18O]HOHOD[18O]H- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OD- + [18O]D- = Fe[18O]HOHOD[18O]D- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OD- + [18O]T- = Fe[18O]HOHOD[18O]T- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OT- + OH- = Fe[18O]HOHOTOH- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OT- + OD- = Fe[18O]HOHOTOD- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OT- + [18O]H- = Fe[18O]HOHOT[18O]H- + 4OH- +Fe(OH)4- + [18O]H- + OH- + OT- + [18O]D- = Fe[18O]HOHOT[18O]D- + 4OH- +Fe(OH)4- + [18O]H- + OH- + [18O]H- + OH- = Fe[18O]HOH[18O]HOH- + 4OH- +Fe(OH)4- + [18O]H- + OH- + [18O]H- + OD- = Fe[18O]HOH[18O]HOD- + 4OH- +Fe(OH)4- + [18O]H- + OH- + [18O]H- + OT- = Fe[18O]HOH[18O]HOT- + 4OH- +Fe(OH)4- + [18O]H- + OH- + [18O]D- + OH- = Fe[18O]HOH[18O]DOH- + 4OH- +Fe(OH)4- + [18O]H- + OH- + [18O]D- + OD- = Fe[18O]HOH[18O]DOD- + 4OH- +Fe(OH)4- + [18O]H- + OH- + [18O]D- + OT- = Fe[18O]HOH[18O]DOT- + 4OH- +Fe(OH)4- + [18O]H- + OH- + [18O]T- + OH- = Fe[18O]HOH[18O]TOH- + 4OH- +Fe(OH)4- + [18O]H- + OH- + [18O]T- + OD- = Fe[18O]HOH[18O]TOD- + 4OH- +Fe(OH)4- + [18O]H- + OD- + OH- + OH- = Fe[18O]HODOHOH- + 4OH- +Fe(OH)4- + [18O]H- + OD- + OH- + OD- = Fe[18O]HODOHOD- + 4OH- +Fe(OH)4- + [18O]H- + OD- + OH- + OT- = Fe[18O]HODOHOT- + 4OH- +Fe(OH)4- + [18O]H- + OD- + OH- + [18O]H- = Fe[18O]HODOH[18O]H- + 4OH- +Fe(OH)4- + [18O]H- + OD- + OH- + [18O]D- = Fe[18O]HODOH[18O]D- + 4OH- +Fe(OH)4- + [18O]H- + OD- + OH- + [18O]T- = Fe[18O]HODOH[18O]T- + 4OH- +Fe(OH)4- + [18O]H- + OD- + OD- + OH- = Fe[18O]HODODOH- + 4OH- +Fe(OH)4- + [18O]H- + OD- + OD- + OT- = Fe[18O]HODODOT- + 4OH- +Fe(OH)4- + [18O]H- + OD- + OD- + [18O]H- = Fe[18O]HODOD[18O]H- + 4OH- +Fe(OH)4- + [18O]H- + OD- + OT- + OH- = Fe[18O]HODOTOH- + 4OH- +Fe(OH)4- + [18O]H- + OD- + OT- + OD- = Fe[18O]HODOTOD- + 4OH- +Fe(OH)4- + [18O]H- + OD- + OT- + [18O]H- = Fe[18O]HODOT[18O]H- + 4OH- +Fe(OH)4- + [18O]H- + OD- + [18O]H- + OH- = Fe[18O]HOD[18O]HOH- + 4OH- +Fe(OH)4- + [18O]H- + OD- + [18O]H- + OD- = Fe[18O]HOD[18O]HOD- + 4OH- +Fe(OH)4- + [18O]H- + OD- + [18O]H- + OT- = Fe[18O]HOD[18O]HOT- + 4OH- +Fe(OH)4- + [18O]H- + OD- + [18O]D- + OH- = Fe[18O]HOD[18O]DOH- + 4OH- +Fe(OH)4- + [18O]H- + OD- + [18O]T- + OH- = Fe[18O]HOD[18O]TOH- + 4OH- +Fe(OH)4- + [18O]H- + OT- + OH- + OH- = Fe[18O]HOTOHOH- + 4OH- +Fe(OH)4- + [18O]H- + OT- + OH- + OD- = Fe[18O]HOTOHOD- + 4OH- +Fe(OH)4- + [18O]H- + OT- + OH- + [18O]H- = Fe[18O]HOTOH[18O]H- + 4OH- +Fe(OH)4- + [18O]H- + OT- + OH- + [18O]D- = Fe[18O]HOTOH[18O]D- + 4OH- +Fe(OH)4- + [18O]H- + OT- + OD- + OH- = Fe[18O]HOTODOH- + 4OH- +Fe(OH)4- + [18O]H- + OT- + OD- + OD- = Fe[18O]HOTODOD- + 4OH- +Fe(OH)4- + [18O]H- + OT- + OD- + [18O]H- = Fe[18O]HOTOD[18O]H- + 4OH- +Fe(OH)4- + [18O]H- + OT- + [18O]H- + OH- = Fe[18O]HOT[18O]HOH- + 4OH- +Fe(OH)4- + [18O]H- + OT- + [18O]H- + OD- = Fe[18O]HOT[18O]HOD- + 4OH- +Fe(OH)4- + [18O]H- + OT- + [18O]D- + OH- = Fe[18O]HOT[18O]DOH- + 4OH- +Fe(OH)4- + [18O]H- + [18O]H- + OH- + OH- = Fe[18O]H[18O]HOHOH- + 4OH- +Fe(OH)4- + [18O]H- + [18O]H- + OH- + OD- = Fe[18O]H[18O]HOHOD- + 4OH- +Fe(OH)4- + [18O]H- + [18O]H- + OH- + OT- = Fe[18O]H[18O]HOHOT- + 4OH- +Fe(OH)4- + [18O]H- + [18O]H- + OD- + OH- = Fe[18O]H[18O]HODOH- + 4OH- +Fe(OH)4- + [18O]H- + [18O]H- + OD- + OD- = Fe[18O]H[18O]HODOD- + 4OH- +Fe(OH)4- + [18O]H- + [18O]H- + OD- + OT- = Fe[18O]H[18O]HODOT- + 4OH- +Fe(OH)4- + [18O]H- + [18O]H- + OT- + OH- = Fe[18O]H[18O]HOTOH- + 4OH- +Fe(OH)4- + [18O]H- + [18O]H- + OT- + OD- = Fe[18O]H[18O]HOTOD- + 4OH- +Fe(OH)4- + [18O]H- + [18O]D- + OH- + OH- = Fe[18O]H[18O]DOHOH- + 4OH- +Fe(OH)4- + [18O]H- + [18O]D- + OH- + OD- = Fe[18O]H[18O]DOHOD- + 4OH- +Fe(OH)4- + [18O]H- + [18O]D- + OH- + OT- = Fe[18O]H[18O]DOHOT- + 4OH- +Fe(OH)4- + [18O]H- + [18O]D- + OD- + OH- = Fe[18O]H[18O]DODOH- + 4OH- +Fe(OH)4- + [18O]H- + [18O]D- + OT- + OH- = Fe[18O]H[18O]DOTOH- + 4OH- +Fe(OH)4- + [18O]H- + [18O]T- + OH- + OH- = Fe[18O]H[18O]TOHOH- + 4OH- +Fe(OH)4- + [18O]H- + [18O]T- + OH- + OD- = Fe[18O]H[18O]TOHOD- + 4OH- +Fe(OH)4- + [18O]H- + [18O]T- + OD- + OH- = Fe[18O]H[18O]TODOH- + 4OH- +Fe(OH)4- + [18O]D- + OH- + OH- + OH- = Fe[18O]DOHOHOH- + 4OH- +Fe(OH)4- + [18O]D- + OH- + OH- + OD- = Fe[18O]DOHOHOD- + 4OH- +Fe(OH)4- + [18O]D- + OH- + OH- + OT- = Fe[18O]DOHOHOT- + 4OH- +Fe(OH)4- + [18O]D- + OH- + OH- + [18O]H- = Fe[18O]DOHOH[18O]H- + 4OH- +Fe(OH)4- + [18O]D- + OH- + OH- + [18O]D- = Fe[18O]DOHOH[18O]D- + 4OH- +Fe(OH)4- + [18O]D- + OH- + OH- + [18O]T- = Fe[18O]DOHOH[18O]T- + 4OH- +Fe(OH)4- + [18O]D- + OH- + OD- + OH- = Fe[18O]DOHODOH- + 4OH- +Fe(OH)4- + [18O]D- + OH- + OD- + OT- = Fe[18O]DOHODOT- + 4OH- +Fe(OH)4- + [18O]D- + OH- + OD- + [18O]H- = Fe[18O]DOHOD[18O]H- + 4OH- +Fe(OH)4- + [18O]D- + OH- + OT- + OH- = Fe[18O]DOHOTOH- + 4OH- +Fe(OH)4- + [18O]D- + OH- + OT- + OD- = Fe[18O]DOHOTOD- + 4OH- +Fe(OH)4- + [18O]D- + OH- + OT- + [18O]H- = Fe[18O]DOHOT[18O]H- + 4OH- +Fe(OH)4- + [18O]D- + OH- + [18O]H- + OH- = Fe[18O]DOH[18O]HOH- + 4OH- +Fe(OH)4- + [18O]D- + OH- + [18O]H- + OD- = Fe[18O]DOH[18O]HOD- + 4OH- +Fe(OH)4- + [18O]D- + OH- + [18O]H- + OT- = Fe[18O]DOH[18O]HOT- + 4OH- +Fe(OH)4- + [18O]D- + OH- + [18O]D- + OH- = Fe[18O]DOH[18O]DOH- + 4OH- +Fe(OH)4- + [18O]D- + OH- + [18O]T- + OH- = Fe[18O]DOH[18O]TOH- + 4OH- +Fe(OH)4- + [18O]D- + OD- + OH- + OH- = Fe[18O]DODOHOH- + 4OH- +Fe(OH)4- + [18O]D- + OD- + OH- + OT- = Fe[18O]DODOHOT- + 4OH- +Fe(OH)4- + [18O]D- + OD- + OH- + [18O]H- = Fe[18O]DODOH[18O]H- + 4OH- +Fe(OH)4- + [18O]D- + OD- + OT- + OH- = Fe[18O]DODOTOH- + 4OH- +Fe(OH)4- + [18O]D- + OD- + [18O]H- + OH- = Fe[18O]DOD[18O]HOH- + 4OH- +Fe(OH)4- + [18O]D- + OT- + OH- + OH- = Fe[18O]DOTOHOH- + 4OH- +Fe(OH)4- + [18O]D- + OT- + OH- + OD- = Fe[18O]DOTOHOD- + 4OH- +Fe(OH)4- + [18O]D- + OT- + OH- + [18O]H- = Fe[18O]DOTOH[18O]H- + 4OH- +Fe(OH)4- + [18O]D- + OT- + OD- + OH- = Fe[18O]DOTODOH- + 4OH- +Fe(OH)4- + [18O]D- + OT- + [18O]H- + OH- = Fe[18O]DOT[18O]HOH- + 4OH- +Fe(OH)4- + [18O]D- + [18O]H- + OH- + OH- = Fe[18O]D[18O]HOHOH- + 4OH- +Fe(OH)4- + [18O]D- + [18O]H- + OH- + OD- = Fe[18O]D[18O]HOHOD- + 4OH- +Fe(OH)4- + [18O]D- + [18O]H- + OH- + OT- = Fe[18O]D[18O]HOHOT- + 4OH- +Fe(OH)4- + [18O]D- + [18O]H- + OD- + OH- = Fe[18O]D[18O]HODOH- + 4OH- +Fe(OH)4- + [18O]D- + [18O]H- + OT- + OH- = Fe[18O]D[18O]HOTOH- + 4OH- +Fe(OH)4- + [18O]D- + [18O]D- + OH- + OH- = Fe[18O]D[18O]DOHOH- + 4OH- +Fe(OH)4- + [18O]D- + [18O]T- + OH- + OH- = Fe[18O]D[18O]TOHOH- + 4OH- +Fe(OH)4- + [18O]T- + OH- + OH- + OH- = Fe[18O]TOHOHOH- + 4OH- +Fe(OH)4- + [18O]T- + OH- + OH- + OD- = Fe[18O]TOHOHOD- + 4OH- +Fe(OH)4- + [18O]T- + OH- + OH- + [18O]H- = Fe[18O]TOHOH[18O]H- + 4OH- +Fe(OH)4- + [18O]T- + OH- + OH- + [18O]D- = Fe[18O]TOHOH[18O]D- + 4OH- +Fe(OH)4- + [18O]T- + OH- + OD- + OH- = Fe[18O]TOHODOH- + 4OH- +Fe(OH)4- + [18O]T- + OH- + OD- + OD- = Fe[18O]TOHODOD- + 4OH- +Fe(OH)4- + [18O]T- + OH- + OD- + [18O]H- = Fe[18O]TOHOD[18O]H- + 4OH- +Fe(OH)4- + [18O]T- + OH- + [18O]H- + OH- = Fe[18O]TOH[18O]HOH- + 4OH- +Fe(OH)4- + [18O]T- + OH- + [18O]H- + OD- = Fe[18O]TOH[18O]HOD- + 4OH- +Fe(OH)4- + [18O]T- + OH- + [18O]D- + OH- = Fe[18O]TOH[18O]DOH- + 4OH- +Fe(OH)4- + [18O]T- + OD- + OH- + OH- = Fe[18O]TODOHOH- + 4OH- +Fe(OH)4- + [18O]T- + OD- + OH- + OD- = Fe[18O]TODOHOD- + 4OH- +Fe(OH)4- + [18O]T- + OD- + OH- + [18O]H- = Fe[18O]TODOH[18O]H- + 4OH- +Fe(OH)4- + [18O]T- + OD- + OD- + OH- = Fe[18O]TODODOH- + 4OH- +Fe(OH)4- + [18O]T- + OD- + [18O]H- + OH- = Fe[18O]TOD[18O]HOH- + 4OH- +Fe(OH)4- + [18O]T- + [18O]H- + OH- + OH- = Fe[18O]T[18O]HOHOH- + 4OH- +Fe(OH)4- + [18O]T- + [18O]H- + OH- + OD- = Fe[18O]T[18O]HOHOD- + 4OH- +Fe(OH)4- + [18O]T- + [18O]H- + OD- + OH- = Fe[18O]T[18O]HODOH- + 4OH- +Fe(OH)4- + [18O]T- + [18O]D- + OH- + OH- = Fe[18O]T[18O]DOHOH- + 4OH- +# +# Added Fe2(OH)2+4 reactions 16Dec09 +# Revised 17Dec09, limited the number of species +# +Fe2(OH)2+4 + OH- + OD- = Fe2OHOD+4 + 2OH- +Fe2(OH)2+4 + OH- + OT- = Fe2OHOT+4 + 2OH- +Fe2(OH)2+4 + OH- + [18O]H- = Fe2OH[18O]H+4 + 2OH- +Fe2(OH)2+4 + OH- + [18O]D- = Fe2OH[18O]D+4 + 2OH- +Fe2(OH)2+4 + OH- + [18O]T- = Fe2OH[18O]T+4 + 2OH- +Fe2(OH)2+4 + OD- + OH- = Fe2ODOH+4 + 2OH- +Fe2(OH)2+4 + OD- + OD- = Fe2ODOD+4 + 2OH- +Fe2(OH)2+4 + OD- + OT- = Fe2ODOT+4 + 2OH- +Fe2(OH)2+4 + OD- + [18O]H- = Fe2OD[18O]H+4 + 2OH- +Fe2(OH)2+4 + OD- + [18O]D- = Fe2OD[18O]D+4 + 2OH- +Fe2(OH)2+4 + OD- + [18O]T- = Fe2OD[18O]T+4 + 2OH- +Fe2(OH)2+4 + OT- + OH- = Fe2OTOH+4 + 2OH- +Fe2(OH)2+4 + OT- + OD- = Fe2OTOD+4 + 2OH- +Fe2(OH)2+4 + OT- + [18O]H- = Fe2OT[18O]H+4 + 2OH- +Fe2(OH)2+4 + OT- + [18O]D- = Fe2OT[18O]D+4 + 2OH- +Fe2(OH)2+4 + [18O]H- + OH- = Fe2[18O]HOH+4 + 2OH- +Fe2(OH)2+4 + [18O]H- + OD- = Fe2[18O]HOD+4 + 2OH- +Fe2(OH)2+4 + [18O]H- + OT- = Fe2[18O]HOT+4 + 2OH- +Fe2(OH)2+4 + [18O]H- + [18O]H- = Fe2[18O]H[18O]H+4 + 2OH- +Fe2(OH)2+4 + [18O]H- + [18O]D- = Fe2[18O]H[18O]D+4 + 2OH- +Fe2(OH)2+4 + [18O]H- + [18O]T- = Fe2[18O]H[18O]T+4 + 2OH- +Fe2(OH)2+4 + [18O]D- + OH- = Fe2[18O]DOH+4 + 2OH- +Fe2(OH)2+4 + [18O]D- + OD- = Fe2[18O]DOD+4 + 2OH- +Fe2(OH)2+4 + [18O]D- + OT- = Fe2[18O]DOT+4 + 2OH- +Fe2(OH)2+4 + [18O]D- + [18O]H- = Fe2[18O]D[18O]H+4 + 2OH- +Fe2(OH)2+4 + [18O]D- + [18O]D- = Fe2[18O]D[18O]D+4 + 2OH- +Fe2(OH)2+4 + [18O]D- + [18O]T- = Fe2[18O]D[18O]T+4 + 2OH- +Fe2(OH)2+4 + [18O]T- + OH- = Fe2[18O]TOH+4 + 2OH- +Fe2(OH)2+4 + [18O]T- + OD- = Fe2[18O]TOD+4 + 2OH- +Fe2(OH)2+4 + [18O]T- + [18O]H- = Fe2[18O]T[18O]H+4 + 2OH- +Fe2(OH)2+4 + [18O]T- + [18O]D- = Fe2[18O]T[18O]D+4 + 2OH- +# +# Added Fe3(OH)4+5 reactions 16Dec09 +# Revised 17Dec09, limited the number of species +# +Fe3(OH)4+5 + OH- + OH- + OH- + OD- = Fe3OHOHOHOD+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OH- + OT- = Fe3OHOHOHOT+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OH- + [18O]H- = Fe3OHOHOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OH- + [18O]D- = Fe3OHOHOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OH- + [18O]T- = Fe3OHOHOH[18O]T+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OD- + OH- = Fe3OHOHODOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OD- + OD- = Fe3OHOHODOD+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OD- + OT- = Fe3OHOHODOT+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OD- + [18O]H- = Fe3OHOHOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OD- + [18O]D- = Fe3OHOHOD[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OD- + [18O]T- = Fe3OHOHOD[18O]T+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OT- + OH- = Fe3OHOHOTOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OT- + OD- = Fe3OHOHOTOD+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OT- + [18O]H- = Fe3OHOHOT[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OT- + [18O]D- = Fe3OHOHOT[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + OH- = Fe3OHOH[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + OD- = Fe3OHOH[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + OT- = Fe3OHOH[18O]HOT+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]H- = Fe3OHOH[18O]H[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]D- = Fe3OHOH[18O]H[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]T- = Fe3OHOH[18O]H[18O]T+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + OH- = Fe3OHOH[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + OD- = Fe3OHOH[18O]DOD+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + OT- = Fe3OHOH[18O]DOT+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]H- = Fe3OHOH[18O]D[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]D- = Fe3OHOH[18O]D[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]T- = Fe3OHOH[18O]D[18O]T+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]T- + OH- = Fe3OHOH[18O]TOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]T- + OD- = Fe3OHOH[18O]TOD+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]T- + [18O]H- = Fe3OHOH[18O]T[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + [18O]T- + [18O]D- = Fe3OHOH[18O]T[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + OH- + OH- = Fe3OHODOHOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + OH- + OD- = Fe3OHODOHOD+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + OH- + OT- = Fe3OHODOHOT+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + OH- + [18O]H- = Fe3OHODOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + OH- + [18O]D- = Fe3OHODOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + OH- + [18O]T- = Fe3OHODOH[18O]T+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + OD- + OH- = Fe3OHODODOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + OD- + OT- = Fe3OHODODOT+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + OD- + [18O]H- = Fe3OHODOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + OD- + [18O]T- = Fe3OHODOD[18O]T+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + OT- + OH- = Fe3OHODOTOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + OT- + OD- = Fe3OHODOTOD+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + OT- + [18O]H- = Fe3OHODOT[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + OT- + [18O]D- = Fe3OHODOT[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + OH- = Fe3OHOD[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + OD- = Fe3OHOD[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + OT- = Fe3OHOD[18O]HOT+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]H- = Fe3OHOD[18O]H[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]D- = Fe3OHOD[18O]H[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]T- = Fe3OHOD[18O]H[18O]T+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + [18O]D- + OH- = Fe3OHOD[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + [18O]D- + OT- = Fe3OHOD[18O]DOT+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + [18O]D- + [18O]H- = Fe3OHOD[18O]D[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + [18O]T- + OH- = Fe3OHOD[18O]TOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + [18O]T- + OD- = Fe3OHOD[18O]TOD+5 + 4OH- +Fe3(OH)4+5 + OH- + OD- + [18O]T- + [18O]H- = Fe3OHOD[18O]T[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + OH- + OH- = Fe3OHOTOHOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + OH- + OD- = Fe3OHOTOHOD+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + OH- + [18O]H- = Fe3OHOTOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + OH- + [18O]D- = Fe3OHOTOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + OD- + OH- = Fe3OHOTODOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + OD- + OD- = Fe3OHOTODOD+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + OD- + [18O]H- = Fe3OHOTOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + OD- + [18O]D- = Fe3OHOTOD[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + [18O]H- + OH- = Fe3OHOT[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + [18O]H- + OD- = Fe3OHOT[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + [18O]H- + [18O]H- = Fe3OHOT[18O]H[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + [18O]H- + [18O]D- = Fe3OHOT[18O]H[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + [18O]D- + OH- = Fe3OHOT[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + [18O]D- + OD- = Fe3OHOT[18O]DOD+5 + 4OH- +Fe3(OH)4+5 + OH- + OT- + [18O]D- + [18O]H- = Fe3OHOT[18O]D[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + OH- = Fe3OH[18O]HOHOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + OD- = Fe3OH[18O]HOHOD+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + OT- = Fe3OH[18O]HOHOT+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]H- = Fe3OH[18O]HOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]D- = Fe3OH[18O]HOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]T- = Fe3OH[18O]HOH[18O]T+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + OH- = Fe3OH[18O]HODOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + OD- = Fe3OH[18O]HODOD+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + OT- = Fe3OH[18O]HODOT+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]H- = Fe3OH[18O]HOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]D- = Fe3OH[18O]HOD[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]T- = Fe3OH[18O]HOD[18O]T+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OT- + OH- = Fe3OH[18O]HOTOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OT- + OD- = Fe3OH[18O]HOTOD+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OT- + [18O]H- = Fe3OH[18O]HOT[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + OT- + [18O]D- = Fe3OH[18O]HOT[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OH- = Fe3OH[18O]H[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OD- = Fe3OH[18O]H[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OT- = Fe3OH[18O]H[18O]HOT+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OH- = Fe3OH[18O]H[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OD- = Fe3OH[18O]H[18O]DOD+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OT- = Fe3OH[18O]H[18O]DOT+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]T- + OH- = Fe3OH[18O]H[18O]TOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]T- + OD- = Fe3OH[18O]H[18O]TOD+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + OH- = Fe3OH[18O]DOHOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + OD- = Fe3OH[18O]DOHOD+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + OT- = Fe3OH[18O]DOHOT+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]H- = Fe3OH[18O]DOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]D- = Fe3OH[18O]DOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]T- = Fe3OH[18O]DOH[18O]T+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + OD- + OH- = Fe3OH[18O]DODOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + OD- + OT- = Fe3OH[18O]DODOT+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + OD- + [18O]H- = Fe3OH[18O]DOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + OT- + OH- = Fe3OH[18O]DOTOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + OT- + OD- = Fe3OH[18O]DOTOD+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + OT- + [18O]H- = Fe3OH[18O]DOT[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OH- = Fe3OH[18O]D[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OD- = Fe3OH[18O]D[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OT- = Fe3OH[18O]D[18O]HOT+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]D- + OH- = Fe3OH[18O]D[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]T- + OH- = Fe3OH[18O]D[18O]TOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]T- + OH- + OH- = Fe3OH[18O]TOHOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]T- + OH- + OD- = Fe3OH[18O]TOHOD+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]T- + OH- + [18O]H- = Fe3OH[18O]TOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]T- + OH- + [18O]D- = Fe3OH[18O]TOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]T- + OD- + OH- = Fe3OH[18O]TODOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]T- + OD- + OD- = Fe3OH[18O]TODOD+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]T- + OD- + [18O]H- = Fe3OH[18O]TOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]T- + [18O]H- + OH- = Fe3OH[18O]T[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]T- + [18O]H- + OD- = Fe3OH[18O]T[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + OH- + [18O]T- + [18O]D- + OH- = Fe3OH[18O]T[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + OH- + OH- = Fe3ODOHOHOH+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + OH- + OD- = Fe3ODOHOHOD+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + OH- + OT- = Fe3ODOHOHOT+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + OH- + [18O]H- = Fe3ODOHOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + OH- + [18O]D- = Fe3ODOHOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + OH- + [18O]T- = Fe3ODOHOH[18O]T+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + OD- + OH- = Fe3ODOHODOH+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + OD- + OT- = Fe3ODOHODOT+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + OD- + [18O]H- = Fe3ODOHOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + OD- + [18O]T- = Fe3ODOHOD[18O]T+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + OT- + OH- = Fe3ODOHOTOH+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + OT- + OD- = Fe3ODOHOTOD+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + OT- + [18O]H- = Fe3ODOHOT[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + OT- + [18O]D- = Fe3ODOHOT[18O]D+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + OH- = Fe3ODOH[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + OD- = Fe3ODOH[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + OT- = Fe3ODOH[18O]HOT+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]H- = Fe3ODOH[18O]H[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]D- = Fe3ODOH[18O]H[18O]D+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]T- = Fe3ODOH[18O]H[18O]T+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + [18O]D- + OH- = Fe3ODOH[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + [18O]D- + OT- = Fe3ODOH[18O]DOT+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + [18O]D- + [18O]H- = Fe3ODOH[18O]D[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + [18O]T- + OH- = Fe3ODOH[18O]TOH+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + [18O]T- + OD- = Fe3ODOH[18O]TOD+5 + 4OH- +Fe3(OH)4+5 + OD- + OH- + [18O]T- + [18O]H- = Fe3ODOH[18O]T[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + OD- + OH- + OH- = Fe3ODODOHOH+5 + 4OH- +Fe3(OH)4+5 + OD- + OD- + OH- + OT- = Fe3ODODOHOT+5 + 4OH- +Fe3(OH)4+5 + OD- + OD- + OH- + [18O]H- = Fe3ODODOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + OD- + OH- + [18O]T- = Fe3ODODOH[18O]T+5 + 4OH- +Fe3(OH)4+5 + OD- + OD- + OT- + OH- = Fe3ODODOTOH+5 + 4OH- +Fe3(OH)4+5 + OD- + OD- + OT- + [18O]H- = Fe3ODODOT[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + OD- + [18O]H- + OH- = Fe3ODOD[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OD- + OD- + [18O]H- + OT- = Fe3ODOD[18O]HOT+5 + 4OH- +Fe3(OH)4+5 + OD- + OD- + [18O]H- + [18O]H- = Fe3ODOD[18O]H[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + OD- + [18O]T- + OH- = Fe3ODOD[18O]TOH+5 + 4OH- +Fe3(OH)4+5 + OD- + OT- + OH- + OH- = Fe3ODOTOHOH+5 + 4OH- +Fe3(OH)4+5 + OD- + OT- + OH- + OD- = Fe3ODOTOHOD+5 + 4OH- +Fe3(OH)4+5 + OD- + OT- + OH- + [18O]H- = Fe3ODOTOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + OT- + OH- + [18O]D- = Fe3ODOTOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + OD- + OT- + OD- + OH- = Fe3ODOTODOH+5 + 4OH- +Fe3(OH)4+5 + OD- + OT- + OD- + [18O]H- = Fe3ODOTOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + OT- + [18O]H- + OH- = Fe3ODOT[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OD- + OT- + [18O]H- + OD- = Fe3ODOT[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + OD- + OT- + [18O]H- + [18O]H- = Fe3ODOT[18O]H[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + OT- + [18O]D- + OH- = Fe3ODOT[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + OH- = Fe3OD[18O]HOHOH+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + OD- = Fe3OD[18O]HOHOD+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + OT- = Fe3OD[18O]HOHOT+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]H- = Fe3OD[18O]HOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]D- = Fe3OD[18O]HOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]T- = Fe3OD[18O]HOH[18O]T+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + OD- + OH- = Fe3OD[18O]HODOH+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + OD- + OT- = Fe3OD[18O]HODOT+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + OD- + [18O]H- = Fe3OD[18O]HOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + OT- + OH- = Fe3OD[18O]HOTOH+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + OT- + OD- = Fe3OD[18O]HOTOD+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + OT- + [18O]H- = Fe3OD[18O]HOT[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OH- = Fe3OD[18O]H[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OD- = Fe3OD[18O]H[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OT- = Fe3OD[18O]H[18O]HOT+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]D- + OH- = Fe3OD[18O]H[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]T- + OH- = Fe3OD[18O]H[18O]TOH+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]D- + OH- + OH- = Fe3OD[18O]DOHOH+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]D- + OH- + OT- = Fe3OD[18O]DOHOT+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]D- + OH- + [18O]H- = Fe3OD[18O]DOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]D- + OT- + OH- = Fe3OD[18O]DOTOH+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]D- + [18O]H- + OH- = Fe3OD[18O]D[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]T- + OH- + OH- = Fe3OD[18O]TOHOH+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]T- + OH- + OD- = Fe3OD[18O]TOHOD+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]T- + OH- + [18O]H- = Fe3OD[18O]TOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]T- + OD- + OH- = Fe3OD[18O]TODOH+5 + 4OH- +Fe3(OH)4+5 + OD- + [18O]T- + [18O]H- + OH- = Fe3OD[18O]T[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + OH- + OH- = Fe3OTOHOHOH+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + OH- + OD- = Fe3OTOHOHOD+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + OH- + [18O]H- = Fe3OTOHOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + OH- + [18O]D- = Fe3OTOHOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + OD- + OH- = Fe3OTOHODOH+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + OD- + OD- = Fe3OTOHODOD+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + OD- + [18O]H- = Fe3OTOHOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + OD- + [18O]D- = Fe3OTOHOD[18O]D+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + [18O]H- + OH- = Fe3OTOH[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + [18O]H- + OD- = Fe3OTOH[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + [18O]H- + [18O]H- = Fe3OTOH[18O]H[18O]H+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + [18O]H- + [18O]D- = Fe3OTOH[18O]H[18O]D+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + [18O]D- + OH- = Fe3OTOH[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + [18O]D- + OD- = Fe3OTOH[18O]DOD+5 + 4OH- +Fe3(OH)4+5 + OT- + OH- + [18O]D- + [18O]H- = Fe3OTOH[18O]D[18O]H+5 + 4OH- +Fe3(OH)4+5 + OT- + OD- + OH- + OH- = Fe3OTODOHOH+5 + 4OH- +Fe3(OH)4+5 + OT- + OD- + OH- + OD- = Fe3OTODOHOD+5 + 4OH- +Fe3(OH)4+5 + OT- + OD- + OH- + [18O]H- = Fe3OTODOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OT- + OD- + OH- + [18O]D- = Fe3OTODOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + OT- + OD- + OD- + OH- = Fe3OTODODOH+5 + 4OH- +Fe3(OH)4+5 + OT- + OD- + OD- + [18O]H- = Fe3OTODOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + OT- + OD- + [18O]H- + OH- = Fe3OTOD[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OT- + OD- + [18O]H- + OD- = Fe3OTOD[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + OT- + OD- + [18O]H- + [18O]H- = Fe3OTOD[18O]H[18O]H+5 + 4OH- +Fe3(OH)4+5 + OT- + OD- + [18O]D- + OH- = Fe3OTOD[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]H- + OH- + OH- = Fe3OT[18O]HOHOH+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]H- + OH- + OD- = Fe3OT[18O]HOHOD+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]H- + OH- + [18O]H- = Fe3OT[18O]HOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]H- + OH- + [18O]D- = Fe3OT[18O]HOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]H- + OD- + OH- = Fe3OT[18O]HODOH+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]H- + OD- + OD- = Fe3OT[18O]HODOD+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]H- + OD- + [18O]H- = Fe3OT[18O]HOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]H- + [18O]H- + OH- = Fe3OT[18O]H[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]H- + [18O]H- + OD- = Fe3OT[18O]H[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]H- + [18O]D- + OH- = Fe3OT[18O]H[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]D- + OH- + OH- = Fe3OT[18O]DOHOH+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]D- + OH- + OD- = Fe3OT[18O]DOHOD+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]D- + OH- + [18O]H- = Fe3OT[18O]DOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]D- + OD- + OH- = Fe3OT[18O]DODOH+5 + 4OH- +Fe3(OH)4+5 + OT- + [18O]D- + [18O]H- + OH- = Fe3OT[18O]D[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + OH- = Fe3[18O]HOHOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + OD- = Fe3[18O]HOHOHOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + OT- = Fe3[18O]HOHOHOT+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]H- = Fe3[18O]HOHOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]D- = Fe3[18O]HOHOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]T- = Fe3[18O]HOHOH[18O]T+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + OH- = Fe3[18O]HOHODOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + OD- = Fe3[18O]HOHODOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + OT- = Fe3[18O]HOHODOT+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]H- = Fe3[18O]HOHOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]D- = Fe3[18O]HOHOD[18O]D+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]T- = Fe3[18O]HOHOD[18O]T+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OT- + OH- = Fe3[18O]HOHOTOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OT- + OD- = Fe3[18O]HOHOTOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OT- + [18O]H- = Fe3[18O]HOHOT[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + OT- + [18O]D- = Fe3[18O]HOHOT[18O]D+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OH- = Fe3[18O]HOH[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OD- = Fe3[18O]HOH[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OT- = Fe3[18O]HOH[18O]HOT+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OH- = Fe3[18O]HOH[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OD- = Fe3[18O]HOH[18O]DOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OT- = Fe3[18O]HOH[18O]DOT+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]T- + OH- = Fe3[18O]HOH[18O]TOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]T- + OD- = Fe3[18O]HOH[18O]TOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + OH- = Fe3[18O]HODOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + OD- = Fe3[18O]HODOHOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + OT- = Fe3[18O]HODOHOT+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]H- = Fe3[18O]HODOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]D- = Fe3[18O]HODOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]T- = Fe3[18O]HODOH[18O]T+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + OD- + OH- = Fe3[18O]HODODOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + OD- + OT- = Fe3[18O]HODODOT+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + OD- + [18O]H- = Fe3[18O]HODOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + OT- + OH- = Fe3[18O]HODOTOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + OT- + OD- = Fe3[18O]HODOTOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + OT- + [18O]H- = Fe3[18O]HODOT[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OH- = Fe3[18O]HOD[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OD- = Fe3[18O]HOD[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OT- = Fe3[18O]HOD[18O]HOT+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]D- + OH- = Fe3[18O]HOD[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]T- + OH- = Fe3[18O]HOD[18O]TOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OT- + OH- + OH- = Fe3[18O]HOTOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OT- + OH- + OD- = Fe3[18O]HOTOHOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OT- + OH- + [18O]H- = Fe3[18O]HOTOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OT- + OH- + [18O]D- = Fe3[18O]HOTOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OT- + OD- + OH- = Fe3[18O]HOTODOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OT- + OD- + OD- = Fe3[18O]HOTODOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OT- + OD- + [18O]H- = Fe3[18O]HOTOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OT- + [18O]H- + OH- = Fe3[18O]HOT[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OT- + [18O]H- + OD- = Fe3[18O]HOT[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + OT- + [18O]D- + OH- = Fe3[18O]HOT[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OH- = Fe3[18O]H[18O]HOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OD- = Fe3[18O]H[18O]HOHOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OT- = Fe3[18O]H[18O]HOHOT+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OH- = Fe3[18O]H[18O]HODOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OD- = Fe3[18O]H[18O]HODOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OT- = Fe3[18O]H[18O]HODOT+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OT- + OH- = Fe3[18O]H[18O]HOTOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OT- + OD- = Fe3[18O]H[18O]HOTOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OH- = Fe3[18O]H[18O]DOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OD- = Fe3[18O]H[18O]DOHOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OT- = Fe3[18O]H[18O]DOHOT+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OD- + OH- = Fe3[18O]H[18O]DODOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OT- + OH- = Fe3[18O]H[18O]DOTOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]T- + OH- + OH- = Fe3[18O]H[18O]TOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]T- + OH- + OD- = Fe3[18O]H[18O]TOHOD+5 + 4OH- +Fe3(OH)4+5 + [18O]H- + [18O]T- + OD- + OH- = Fe3[18O]H[18O]TODOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + OH- = Fe3[18O]DOHOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + OD- = Fe3[18O]DOHOHOD+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + OT- = Fe3[18O]DOHOHOT+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]H- = Fe3[18O]DOHOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]D- = Fe3[18O]DOHOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]T- = Fe3[18O]DOHOH[18O]T+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + OD- + OH- = Fe3[18O]DOHODOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + OD- + OT- = Fe3[18O]DOHODOT+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + OD- + [18O]H- = Fe3[18O]DOHOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + OT- + OH- = Fe3[18O]DOHOTOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + OT- + OD- = Fe3[18O]DOHOTOD+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + OT- + [18O]H- = Fe3[18O]DOHOT[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OH- = Fe3[18O]DOH[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OD- = Fe3[18O]DOH[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OT- = Fe3[18O]DOH[18O]HOT+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]D- + OH- = Fe3[18O]DOH[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]T- + OH- = Fe3[18O]DOH[18O]TOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OD- + OH- + OH- = Fe3[18O]DODOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OD- + OH- + OT- = Fe3[18O]DODOHOT+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OD- + OH- + [18O]H- = Fe3[18O]DODOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OD- + OT- + OH- = Fe3[18O]DODOTOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OD- + [18O]H- + OH- = Fe3[18O]DOD[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OT- + OH- + OH- = Fe3[18O]DOTOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OT- + OH- + OD- = Fe3[18O]DOTOHOD+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OT- + OH- + [18O]H- = Fe3[18O]DOTOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OT- + OD- + OH- = Fe3[18O]DOTODOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + OT- + [18O]H- + OH- = Fe3[18O]DOT[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OH- = Fe3[18O]D[18O]HOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OD- = Fe3[18O]D[18O]HOHOD+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OT- = Fe3[18O]D[18O]HOHOT+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OD- + OH- = Fe3[18O]D[18O]HODOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OT- + OH- = Fe3[18O]D[18O]HOTOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + [18O]D- + OH- + OH- = Fe3[18O]D[18O]DOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]D- + [18O]T- + OH- + OH- = Fe3[18O]D[18O]TOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OH- + OH- + OH- = Fe3[18O]TOHOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OH- + OH- + OD- = Fe3[18O]TOHOHOD+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OH- + OH- + [18O]H- = Fe3[18O]TOHOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OH- + OH- + [18O]D- = Fe3[18O]TOHOH[18O]D+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OH- + OD- + OH- = Fe3[18O]TOHODOH+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OH- + OD- + OD- = Fe3[18O]TOHODOD+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OH- + OD- + [18O]H- = Fe3[18O]TOHOD[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OH- + [18O]H- + OH- = Fe3[18O]TOH[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OH- + [18O]H- + OD- = Fe3[18O]TOH[18O]HOD+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OH- + [18O]D- + OH- = Fe3[18O]TOH[18O]DOH+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OD- + OH- + OH- = Fe3[18O]TODOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OD- + OH- + OD- = Fe3[18O]TODOHOD+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OD- + OH- + [18O]H- = Fe3[18O]TODOH[18O]H+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OD- + OD- + OH- = Fe3[18O]TODODOH+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + OD- + [18O]H- + OH- = Fe3[18O]TOD[18O]HOH+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + [18O]H- + OH- + OH- = Fe3[18O]T[18O]HOHOH+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + [18O]H- + OH- + OD- = Fe3[18O]T[18O]HOHOD+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + [18O]H- + OD- + OH- = Fe3[18O]T[18O]HODOH+5 + 4OH- +Fe3(OH)4+5 + [18O]T- + [18O]D- + OH- + OH- = Fe3[18O]T[18O]DOHOH+5 + 4OH- +# +# Added FeSO4+ reactions 16Dec09 +# +FeSO4+ + [34S]O4-2 = Fe[34S]O4+ + SO4-2 +# +# Added FeHSO4+2 reactions 16Dec09 +# +FeHSO4+2 + DSO4- = FeDSO4+2 + HSO4- +FeHSO4+2 + TSO4- = FeTSO4+2 + HSO4- +FeHSO4+2 + H[34S]O4- = FeH[34S]O4+2 + HSO4- +FeHSO4+2 + D[34S]O4- = FeD[34S]O4+2 + HSO4- +FeHSO4+2 + T[34S]O4- = FeT[34S]O4+2 + HSO4- +# +# Added Fe(SO4)2- reactions 16Dec09 +# Revised 17Dec09 +# +Fe(SO4)2- + SO4-2 + [34S]O4-2 = FeSO4[34S]O4- + 2SO4-2 +Fe(SO4)2- + [34S]O4-2 + SO4-2 = Fe[34S]O4SO4- + 2SO4-2 +Fe(SO4)2- + [34S]O4-2 + [34S]O4-2 = Fe[34S]O4[34S]O4- + 2SO4-2 +# +# Missing FeHPO4+ reactions +# +# +# Missing FeH2PO4+2 reactions +# +# +# Added AlOH+2 reactions 16Dec09 +# +AlOH+2 + OD- = AlOD+2 + OH- +AlOH+2 + OT- = AlOT+2 + OH- +AlOH+2 + [18O]H- = Al[18O]H+2 + OH- +AlOH+2 + [18O]D- = Al[18O]D+2 + OH- +AlOH+2 + [18O]T- = Al[18O]T+2 + OH- +# +# Added Al(OH)2+ reactions 16Dec09 +# Revised 17Dec09, limited the number of species +# +Al(OH)2+ + OH- + OD- = AlOHOD+ + 2OH- +Al(OH)2+ + OH- + OT- = AlOHOT+ + 2OH- +Al(OH)2+ + OH- + [18O]H- = AlOH[18O]H+ + 2OH- +Al(OH)2+ + OH- + [18O]D- = AlOH[18O]D+ + 2OH- +Al(OH)2+ + OH- + [18O]T- = AlOH[18O]T+ + 2OH- +Al(OH)2+ + OD- + OH- = AlODOH+ + 2OH- +Al(OH)2+ + OD- + OD- = AlODOD+ + 2OH- +Al(OH)2+ + OD- + OT- = AlODOT+ + 2OH- +Al(OH)2+ + OD- + [18O]H- = AlOD[18O]H+ + 2OH- +Al(OH)2+ + OD- + [18O]D- = AlOD[18O]D+ + 2OH- +Al(OH)2+ + OD- + [18O]T- = AlOD[18O]T+ + 2OH- +Al(OH)2+ + OT- + OH- = AlOTOH+ + 2OH- +Al(OH)2+ + OT- + OD- = AlOTOD+ + 2OH- +Al(OH)2+ + OT- + [18O]H- = AlOT[18O]H+ + 2OH- +Al(OH)2+ + OT- + [18O]D- = AlOT[18O]D+ + 2OH- +Al(OH)2+ + [18O]H- + OH- = Al[18O]HOH+ + 2OH- +Al(OH)2+ + [18O]H- + OD- = Al[18O]HOD+ + 2OH- +Al(OH)2+ + [18O]H- + OT- = Al[18O]HOT+ + 2OH- +Al(OH)2+ + [18O]H- + [18O]H- = Al[18O]H[18O]H+ + 2OH- +Al(OH)2+ + [18O]H- + [18O]D- = Al[18O]H[18O]D+ + 2OH- +Al(OH)2+ + [18O]H- + [18O]T- = Al[18O]H[18O]T+ + 2OH- +Al(OH)2+ + [18O]D- + OH- = Al[18O]DOH+ + 2OH- +Al(OH)2+ + [18O]D- + OD- = Al[18O]DOD+ + 2OH- +Al(OH)2+ + [18O]D- + OT- = Al[18O]DOT+ + 2OH- +Al(OH)2+ + [18O]D- + [18O]H- = Al[18O]D[18O]H+ + 2OH- +Al(OH)2+ + [18O]D- + [18O]D- = Al[18O]D[18O]D+ + 2OH- +Al(OH)2+ + [18O]D- + [18O]T- = Al[18O]D[18O]T+ + 2OH- +Al(OH)2+ + [18O]T- + OH- = Al[18O]TOH+ + 2OH- +Al(OH)2+ + [18O]T- + OD- = Al[18O]TOD+ + 2OH- +Al(OH)2+ + [18O]T- + [18O]H- = Al[18O]T[18O]H+ + 2OH- +Al(OH)2+ + [18O]T- + [18O]D- = Al[18O]T[18O]D+ + 2OH- +# +# Added Al(OH)3 reactions 16Dec09 +# Revised 17Dec09, limited the number of species +# +Al(OH)3 + OH- + OH- + OD- = AlOHOHOD + 3OH- +Al(OH)3 + OH- + OH- + OT- = AlOHOHOT + 3OH- +Al(OH)3 + OH- + OH- + [18O]H- = AlOHOH[18O]H + 3OH- +Al(OH)3 + OH- + OH- + [18O]D- = AlOHOH[18O]D + 3OH- +Al(OH)3 + OH- + OH- + [18O]T- = AlOHOH[18O]T + 3OH- +Al(OH)3 + OH- + OD- + OH- = AlOHODOH + 3OH- +Al(OH)3 + OH- + OD- + OD- = AlOHODOD + 3OH- +Al(OH)3 + OH- + OD- + OT- = AlOHODOT + 3OH- +Al(OH)3 + OH- + OD- + [18O]H- = AlOHOD[18O]H + 3OH- +Al(OH)3 + OH- + OD- + [18O]D- = AlOHOD[18O]D + 3OH- +Al(OH)3 + OH- + OD- + [18O]T- = AlOHOD[18O]T + 3OH- +Al(OH)3 + OH- + OT- + OH- = AlOHOTOH + 3OH- +Al(OH)3 + OH- + OT- + OD- = AlOHOTOD + 3OH- +Al(OH)3 + OH- + OT- + [18O]H- = AlOHOT[18O]H + 3OH- +Al(OH)3 + OH- + OT- + [18O]D- = AlOHOT[18O]D + 3OH- +Al(OH)3 + OH- + [18O]H- + OH- = AlOH[18O]HOH + 3OH- +Al(OH)3 + OH- + [18O]H- + OD- = AlOH[18O]HOD + 3OH- +Al(OH)3 + OH- + [18O]H- + OT- = AlOH[18O]HOT + 3OH- +Al(OH)3 + OH- + [18O]H- + [18O]H- = AlOH[18O]H[18O]H + 3OH- +Al(OH)3 + OH- + [18O]H- + [18O]D- = AlOH[18O]H[18O]D + 3OH- +Al(OH)3 + OH- + [18O]H- + [18O]T- = AlOH[18O]H[18O]T + 3OH- +Al(OH)3 + OH- + [18O]D- + OH- = AlOH[18O]DOH + 3OH- +Al(OH)3 + OH- + [18O]D- + OD- = AlOH[18O]DOD + 3OH- +Al(OH)3 + OH- + [18O]D- + OT- = AlOH[18O]DOT + 3OH- +Al(OH)3 + OH- + [18O]D- + [18O]H- = AlOH[18O]D[18O]H + 3OH- +Al(OH)3 + OH- + [18O]D- + [18O]D- = AlOH[18O]D[18O]D + 3OH- +Al(OH)3 + OH- + [18O]D- + [18O]T- = AlOH[18O]D[18O]T + 3OH- +Al(OH)3 + OH- + [18O]T- + OH- = AlOH[18O]TOH + 3OH- +Al(OH)3 + OH- + [18O]T- + OD- = AlOH[18O]TOD + 3OH- +Al(OH)3 + OH- + [18O]T- + [18O]H- = AlOH[18O]T[18O]H + 3OH- +Al(OH)3 + OH- + [18O]T- + [18O]D- = AlOH[18O]T[18O]D + 3OH- +Al(OH)3 + OD- + OH- + OH- = AlODOHOH + 3OH- +Al(OH)3 + OD- + OH- + OD- = AlODOHOD + 3OH- +Al(OH)3 + OD- + OH- + OT- = AlODOHOT + 3OH- +Al(OH)3 + OD- + OH- + [18O]H- = AlODOH[18O]H + 3OH- +Al(OH)3 + OD- + OH- + [18O]D- = AlODOH[18O]D + 3OH- +Al(OH)3 + OD- + OH- + [18O]T- = AlODOH[18O]T + 3OH- +Al(OH)3 + OD- + OD- + OH- = AlODODOH + 3OH- +Al(OH)3 + OD- + OD- + OT- = AlODODOT + 3OH- +Al(OH)3 + OD- + OD- + [18O]H- = AlODOD[18O]H + 3OH- +Al(OH)3 + OD- + OD- + [18O]T- = AlODOD[18O]T + 3OH- +Al(OH)3 + OD- + OT- + OH- = AlODOTOH + 3OH- +Al(OH)3 + OD- + OT- + OD- = AlODOTOD + 3OH- +Al(OH)3 + OD- + OT- + [18O]H- = AlODOT[18O]H + 3OH- +Al(OH)3 + OD- + OT- + [18O]D- = AlODOT[18O]D + 3OH- +Al(OH)3 + OD- + [18O]H- + OH- = AlOD[18O]HOH + 3OH- +Al(OH)3 + OD- + [18O]H- + OD- = AlOD[18O]HOD + 3OH- +Al(OH)3 + OD- + [18O]H- + OT- = AlOD[18O]HOT + 3OH- +Al(OH)3 + OD- + [18O]H- + [18O]H- = AlOD[18O]H[18O]H + 3OH- +Al(OH)3 + OD- + [18O]H- + [18O]D- = AlOD[18O]H[18O]D + 3OH- +Al(OH)3 + OD- + [18O]H- + [18O]T- = AlOD[18O]H[18O]T + 3OH- +Al(OH)3 + OD- + [18O]D- + OH- = AlOD[18O]DOH + 3OH- +Al(OH)3 + OD- + [18O]D- + OT- = AlOD[18O]DOT + 3OH- +Al(OH)3 + OD- + [18O]D- + [18O]H- = AlOD[18O]D[18O]H + 3OH- +Al(OH)3 + OD- + [18O]T- + OH- = AlOD[18O]TOH + 3OH- +Al(OH)3 + OD- + [18O]T- + OD- = AlOD[18O]TOD + 3OH- +Al(OH)3 + OD- + [18O]T- + [18O]H- = AlOD[18O]T[18O]H + 3OH- +Al(OH)3 + OT- + OH- + OH- = AlOTOHOH + 3OH- +Al(OH)3 + OT- + OH- + OD- = AlOTOHOD + 3OH- +Al(OH)3 + OT- + OH- + [18O]H- = AlOTOH[18O]H + 3OH- +Al(OH)3 + OT- + OH- + [18O]D- = AlOTOH[18O]D + 3OH- +Al(OH)3 + OT- + OD- + OH- = AlOTODOH + 3OH- +Al(OH)3 + OT- + OD- + OD- = AlOTODOD + 3OH- +Al(OH)3 + OT- + OD- + [18O]H- = AlOTOD[18O]H + 3OH- +Al(OH)3 + OT- + OD- + [18O]D- = AlOTOD[18O]D + 3OH- +Al(OH)3 + OT- + [18O]H- + OH- = AlOT[18O]HOH + 3OH- +Al(OH)3 + OT- + [18O]H- + OD- = AlOT[18O]HOD + 3OH- +Al(OH)3 + OT- + [18O]H- + [18O]H- = AlOT[18O]H[18O]H + 3OH- +Al(OH)3 + OT- + [18O]H- + [18O]D- = AlOT[18O]H[18O]D + 3OH- +Al(OH)3 + OT- + [18O]D- + OH- = AlOT[18O]DOH + 3OH- +Al(OH)3 + OT- + [18O]D- + OD- = AlOT[18O]DOD + 3OH- +Al(OH)3 + OT- + [18O]D- + [18O]H- = AlOT[18O]D[18O]H + 3OH- +Al(OH)3 + [18O]H- + OH- + OH- = Al[18O]HOHOH + 3OH- +Al(OH)3 + [18O]H- + OH- + OD- = Al[18O]HOHOD + 3OH- +Al(OH)3 + [18O]H- + OH- + OT- = Al[18O]HOHOT + 3OH- +Al(OH)3 + [18O]H- + OH- + [18O]H- = Al[18O]HOH[18O]H + 3OH- +Al(OH)3 + [18O]H- + OH- + [18O]D- = Al[18O]HOH[18O]D + 3OH- +Al(OH)3 + [18O]H- + OH- + [18O]T- = Al[18O]HOH[18O]T + 3OH- +Al(OH)3 + [18O]H- + OD- + OH- = Al[18O]HODOH + 3OH- +Al(OH)3 + [18O]H- + OD- + OD- = Al[18O]HODOD + 3OH- +Al(OH)3 + [18O]H- + OD- + OT- = Al[18O]HODOT + 3OH- +Al(OH)3 + [18O]H- + OD- + [18O]H- = Al[18O]HOD[18O]H + 3OH- +Al(OH)3 + [18O]H- + OD- + [18O]D- = Al[18O]HOD[18O]D + 3OH- +Al(OH)3 + [18O]H- + OD- + [18O]T- = Al[18O]HOD[18O]T + 3OH- +Al(OH)3 + [18O]H- + OT- + OH- = Al[18O]HOTOH + 3OH- +Al(OH)3 + [18O]H- + OT- + OD- = Al[18O]HOTOD + 3OH- +Al(OH)3 + [18O]H- + OT- + [18O]H- = Al[18O]HOT[18O]H + 3OH- +Al(OH)3 + [18O]H- + OT- + [18O]D- = Al[18O]HOT[18O]D + 3OH- +Al(OH)3 + [18O]H- + [18O]H- + OH- = Al[18O]H[18O]HOH + 3OH- +Al(OH)3 + [18O]H- + [18O]H- + OD- = Al[18O]H[18O]HOD + 3OH- +Al(OH)3 + [18O]H- + [18O]H- + OT- = Al[18O]H[18O]HOT + 3OH- +Al(OH)3 + [18O]H- + [18O]D- + OH- = Al[18O]H[18O]DOH + 3OH- +Al(OH)3 + [18O]H- + [18O]D- + OD- = Al[18O]H[18O]DOD + 3OH- +Al(OH)3 + [18O]H- + [18O]D- + OT- = Al[18O]H[18O]DOT + 3OH- +Al(OH)3 + [18O]H- + [18O]T- + OH- = Al[18O]H[18O]TOH + 3OH- +Al(OH)3 + [18O]H- + [18O]T- + OD- = Al[18O]H[18O]TOD + 3OH- +Al(OH)3 + [18O]D- + OH- + OH- = Al[18O]DOHOH + 3OH- +Al(OH)3 + [18O]D- + OH- + OD- = Al[18O]DOHOD + 3OH- +Al(OH)3 + [18O]D- + OH- + OT- = Al[18O]DOHOT + 3OH- +Al(OH)3 + [18O]D- + OH- + [18O]H- = Al[18O]DOH[18O]H + 3OH- +Al(OH)3 + [18O]D- + OH- + [18O]D- = Al[18O]DOH[18O]D + 3OH- +Al(OH)3 + [18O]D- + OH- + [18O]T- = Al[18O]DOH[18O]T + 3OH- +Al(OH)3 + [18O]D- + OD- + OH- = Al[18O]DODOH + 3OH- +Al(OH)3 + [18O]D- + OD- + OT- = Al[18O]DODOT + 3OH- +Al(OH)3 + [18O]D- + OD- + [18O]H- = Al[18O]DOD[18O]H + 3OH- +Al(OH)3 + [18O]D- + OT- + OH- = Al[18O]DOTOH + 3OH- +Al(OH)3 + [18O]D- + OT- + OD- = Al[18O]DOTOD + 3OH- +Al(OH)3 + [18O]D- + OT- + [18O]H- = Al[18O]DOT[18O]H + 3OH- +Al(OH)3 + [18O]D- + [18O]H- + OH- = Al[18O]D[18O]HOH + 3OH- +Al(OH)3 + [18O]D- + [18O]H- + OD- = Al[18O]D[18O]HOD + 3OH- +Al(OH)3 + [18O]D- + [18O]H- + OT- = Al[18O]D[18O]HOT + 3OH- +Al(OH)3 + [18O]D- + [18O]D- + OH- = Al[18O]D[18O]DOH + 3OH- +Al(OH)3 + [18O]D- + [18O]T- + OH- = Al[18O]D[18O]TOH + 3OH- +Al(OH)3 + [18O]T- + OH- + OH- = Al[18O]TOHOH + 3OH- +Al(OH)3 + [18O]T- + OH- + OD- = Al[18O]TOHOD + 3OH- +Al(OH)3 + [18O]T- + OH- + [18O]H- = Al[18O]TOH[18O]H + 3OH- +Al(OH)3 + [18O]T- + OH- + [18O]D- = Al[18O]TOH[18O]D + 3OH- +Al(OH)3 + [18O]T- + OD- + OH- = Al[18O]TODOH + 3OH- +Al(OH)3 + [18O]T- + OD- + OD- = Al[18O]TODOD + 3OH- +Al(OH)3 + [18O]T- + OD- + [18O]H- = Al[18O]TOD[18O]H + 3OH- +Al(OH)3 + [18O]T- + [18O]H- + OH- = Al[18O]T[18O]HOH + 3OH- +Al(OH)3 + [18O]T- + [18O]H- + OD- = Al[18O]T[18O]HOD + 3OH- +Al(OH)3 + [18O]T- + [18O]D- + OH- = Al[18O]T[18O]DOH + 3OH- +# +# Added Al(OH)4- reactions 16Dec09 +# Revised 17Dec09, limited the number of species +# +Al(OH)4- + OH- + OH- + OH- + OD- = AlOHOHOHOD- + 4OH- +Al(OH)4- + OH- + OH- + OH- + OT- = AlOHOHOHOT- + 4OH- +Al(OH)4- + OH- + OH- + OH- + [18O]H- = AlOHOHOH[18O]H- + 4OH- +Al(OH)4- + OH- + OH- + OH- + [18O]D- = AlOHOHOH[18O]D- + 4OH- +Al(OH)4- + OH- + OH- + OH- + [18O]T- = AlOHOHOH[18O]T- + 4OH- +Al(OH)4- + OH- + OH- + OD- + OH- = AlOHOHODOH- + 4OH- +Al(OH)4- + OH- + OH- + OD- + OD- = AlOHOHODOD- + 4OH- +Al(OH)4- + OH- + OH- + OD- + OT- = AlOHOHODOT- + 4OH- +Al(OH)4- + OH- + OH- + OD- + [18O]H- = AlOHOHOD[18O]H- + 4OH- +Al(OH)4- + OH- + OH- + OD- + [18O]D- = AlOHOHOD[18O]D- + 4OH- +Al(OH)4- + OH- + OH- + OD- + [18O]T- = AlOHOHOD[18O]T- + 4OH- +Al(OH)4- + OH- + OH- + OT- + OH- = AlOHOHOTOH- + 4OH- +Al(OH)4- + OH- + OH- + OT- + OD- = AlOHOHOTOD- + 4OH- +Al(OH)4- + OH- + OH- + OT- + [18O]H- = AlOHOHOT[18O]H- + 4OH- +Al(OH)4- + OH- + OH- + OT- + [18O]D- = AlOHOHOT[18O]D- + 4OH- +Al(OH)4- + OH- + OH- + [18O]H- + OH- = AlOHOH[18O]HOH- + 4OH- +Al(OH)4- + OH- + OH- + [18O]H- + OD- = AlOHOH[18O]HOD- + 4OH- +Al(OH)4- + OH- + OH- + [18O]H- + OT- = AlOHOH[18O]HOT- + 4OH- +Al(OH)4- + OH- + OH- + [18O]H- + [18O]H- = AlOHOH[18O]H[18O]H- + 4OH- +Al(OH)4- + OH- + OH- + [18O]H- + [18O]D- = AlOHOH[18O]H[18O]D- + 4OH- +Al(OH)4- + OH- + OH- + [18O]H- + [18O]T- = AlOHOH[18O]H[18O]T- + 4OH- +Al(OH)4- + OH- + OH- + [18O]D- + OH- = AlOHOH[18O]DOH- + 4OH- +Al(OH)4- + OH- + OH- + [18O]D- + OD- = AlOHOH[18O]DOD- + 4OH- +Al(OH)4- + OH- + OH- + [18O]D- + OT- = AlOHOH[18O]DOT- + 4OH- +Al(OH)4- + OH- + OH- + [18O]D- + [18O]H- = AlOHOH[18O]D[18O]H- + 4OH- +Al(OH)4- + OH- + OH- + [18O]D- + [18O]D- = AlOHOH[18O]D[18O]D- + 4OH- +Al(OH)4- + OH- + OH- + [18O]D- + [18O]T- = AlOHOH[18O]D[18O]T- + 4OH- +Al(OH)4- + OH- + OH- + [18O]T- + OH- = AlOHOH[18O]TOH- + 4OH- +Al(OH)4- + OH- + OH- + [18O]T- + OD- = AlOHOH[18O]TOD- + 4OH- +Al(OH)4- + OH- + OH- + [18O]T- + [18O]H- = AlOHOH[18O]T[18O]H- + 4OH- +Al(OH)4- + OH- + OH- + [18O]T- + [18O]D- = AlOHOH[18O]T[18O]D- + 4OH- +Al(OH)4- + OH- + OD- + OH- + OH- = AlOHODOHOH- + 4OH- +Al(OH)4- + OH- + OD- + OH- + OD- = AlOHODOHOD- + 4OH- +Al(OH)4- + OH- + OD- + OH- + OT- = AlOHODOHOT- + 4OH- +Al(OH)4- + OH- + OD- + OH- + [18O]H- = AlOHODOH[18O]H- + 4OH- +Al(OH)4- + OH- + OD- + OH- + [18O]D- = AlOHODOH[18O]D- + 4OH- +Al(OH)4- + OH- + OD- + OH- + [18O]T- = AlOHODOH[18O]T- + 4OH- +Al(OH)4- + OH- + OD- + OD- + OH- = AlOHODODOH- + 4OH- +Al(OH)4- + OH- + OD- + OD- + OT- = AlOHODODOT- + 4OH- +Al(OH)4- + OH- + OD- + OD- + [18O]H- = AlOHODOD[18O]H- + 4OH- +Al(OH)4- + OH- + OD- + OD- + [18O]T- = AlOHODOD[18O]T- + 4OH- +Al(OH)4- + OH- + OD- + OT- + OH- = AlOHODOTOH- + 4OH- +Al(OH)4- + OH- + OD- + OT- + OD- = AlOHODOTOD- + 4OH- +Al(OH)4- + OH- + OD- + OT- + [18O]H- = AlOHODOT[18O]H- + 4OH- +Al(OH)4- + OH- + OD- + OT- + [18O]D- = AlOHODOT[18O]D- + 4OH- +Al(OH)4- + OH- + OD- + [18O]H- + OH- = AlOHOD[18O]HOH- + 4OH- +Al(OH)4- + OH- + OD- + [18O]H- + OD- = AlOHOD[18O]HOD- + 4OH- +Al(OH)4- + OH- + OD- + [18O]H- + OT- = AlOHOD[18O]HOT- + 4OH- +Al(OH)4- + OH- + OD- + [18O]H- + [18O]H- = AlOHOD[18O]H[18O]H- + 4OH- +Al(OH)4- + OH- + OD- + [18O]H- + [18O]D- = AlOHOD[18O]H[18O]D- + 4OH- +Al(OH)4- + OH- + OD- + [18O]H- + [18O]T- = AlOHOD[18O]H[18O]T- + 4OH- +Al(OH)4- + OH- + OD- + [18O]D- + OH- = AlOHOD[18O]DOH- + 4OH- +Al(OH)4- + OH- + OD- + [18O]D- + OT- = AlOHOD[18O]DOT- + 4OH- +Al(OH)4- + OH- + OD- + [18O]D- + [18O]H- = AlOHOD[18O]D[18O]H- + 4OH- +Al(OH)4- + OH- + OD- + [18O]T- + OH- = AlOHOD[18O]TOH- + 4OH- +Al(OH)4- + OH- + OD- + [18O]T- + OD- = AlOHOD[18O]TOD- + 4OH- +Al(OH)4- + OH- + OD- + [18O]T- + [18O]H- = AlOHOD[18O]T[18O]H- + 4OH- +Al(OH)4- + OH- + OT- + OH- + OH- = AlOHOTOHOH- + 4OH- +Al(OH)4- + OH- + OT- + OH- + OD- = AlOHOTOHOD- + 4OH- +Al(OH)4- + OH- + OT- + OH- + [18O]H- = AlOHOTOH[18O]H- + 4OH- +Al(OH)4- + OH- + OT- + OH- + [18O]D- = AlOHOTOH[18O]D- + 4OH- +Al(OH)4- + OH- + OT- + OD- + OH- = AlOHOTODOH- + 4OH- +Al(OH)4- + OH- + OT- + OD- + OD- = AlOHOTODOD- + 4OH- +Al(OH)4- + OH- + OT- + OD- + [18O]H- = AlOHOTOD[18O]H- + 4OH- +Al(OH)4- + OH- + OT- + OD- + [18O]D- = AlOHOTOD[18O]D- + 4OH- +Al(OH)4- + OH- + OT- + [18O]H- + OH- = AlOHOT[18O]HOH- + 4OH- +Al(OH)4- + OH- + OT- + [18O]H- + OD- = AlOHOT[18O]HOD- + 4OH- +Al(OH)4- + OH- + OT- + [18O]H- + [18O]H- = AlOHOT[18O]H[18O]H- + 4OH- +Al(OH)4- + OH- + OT- + [18O]H- + [18O]D- = AlOHOT[18O]H[18O]D- + 4OH- +Al(OH)4- + OH- + OT- + [18O]D- + OH- = AlOHOT[18O]DOH- + 4OH- +Al(OH)4- + OH- + OT- + [18O]D- + OD- = AlOHOT[18O]DOD- + 4OH- +Al(OH)4- + OH- + OT- + [18O]D- + [18O]H- = AlOHOT[18O]D[18O]H- + 4OH- +Al(OH)4- + OH- + [18O]H- + OH- + OH- = AlOH[18O]HOHOH- + 4OH- +Al(OH)4- + OH- + [18O]H- + OH- + OD- = AlOH[18O]HOHOD- + 4OH- +Al(OH)4- + OH- + [18O]H- + OH- + OT- = AlOH[18O]HOHOT- + 4OH- +Al(OH)4- + OH- + [18O]H- + OH- + [18O]H- = AlOH[18O]HOH[18O]H- + 4OH- +Al(OH)4- + OH- + [18O]H- + OH- + [18O]D- = AlOH[18O]HOH[18O]D- + 4OH- +Al(OH)4- + OH- + [18O]H- + OH- + [18O]T- = AlOH[18O]HOH[18O]T- + 4OH- +Al(OH)4- + OH- + [18O]H- + OD- + OH- = AlOH[18O]HODOH- + 4OH- +Al(OH)4- + OH- + [18O]H- + OD- + OD- = AlOH[18O]HODOD- + 4OH- +Al(OH)4- + OH- + [18O]H- + OD- + OT- = AlOH[18O]HODOT- + 4OH- +Al(OH)4- + OH- + [18O]H- + OD- + [18O]H- = AlOH[18O]HOD[18O]H- + 4OH- +Al(OH)4- + OH- + [18O]H- + OD- + [18O]D- = AlOH[18O]HOD[18O]D- + 4OH- +Al(OH)4- + OH- + [18O]H- + OD- + [18O]T- = AlOH[18O]HOD[18O]T- + 4OH- +Al(OH)4- + OH- + [18O]H- + OT- + OH- = AlOH[18O]HOTOH- + 4OH- +Al(OH)4- + OH- + [18O]H- + OT- + OD- = AlOH[18O]HOTOD- + 4OH- +Al(OH)4- + OH- + [18O]H- + OT- + [18O]H- = AlOH[18O]HOT[18O]H- + 4OH- +Al(OH)4- + OH- + [18O]H- + OT- + [18O]D- = AlOH[18O]HOT[18O]D- + 4OH- +Al(OH)4- + OH- + [18O]H- + [18O]H- + OH- = AlOH[18O]H[18O]HOH- + 4OH- +Al(OH)4- + OH- + [18O]H- + [18O]H- + OD- = AlOH[18O]H[18O]HOD- + 4OH- +Al(OH)4- + OH- + [18O]H- + [18O]H- + OT- = AlOH[18O]H[18O]HOT- + 4OH- +Al(OH)4- + OH- + [18O]H- + [18O]D- + OH- = AlOH[18O]H[18O]DOH- + 4OH- +Al(OH)4- + OH- + [18O]H- + [18O]D- + OD- = AlOH[18O]H[18O]DOD- + 4OH- +Al(OH)4- + OH- + [18O]H- + [18O]D- + OT- = AlOH[18O]H[18O]DOT- + 4OH- +Al(OH)4- + OH- + [18O]H- + [18O]T- + OH- = AlOH[18O]H[18O]TOH- + 4OH- +Al(OH)4- + OH- + [18O]H- + [18O]T- + OD- = AlOH[18O]H[18O]TOD- + 4OH- +Al(OH)4- + OH- + [18O]D- + OH- + OH- = AlOH[18O]DOHOH- + 4OH- +Al(OH)4- + OH- + [18O]D- + OH- + OD- = AlOH[18O]DOHOD- + 4OH- +Al(OH)4- + OH- + [18O]D- + OH- + OT- = AlOH[18O]DOHOT- + 4OH- +Al(OH)4- + OH- + [18O]D- + OH- + [18O]H- = AlOH[18O]DOH[18O]H- + 4OH- +Al(OH)4- + OH- + [18O]D- + OH- + [18O]D- = AlOH[18O]DOH[18O]D- + 4OH- +Al(OH)4- + OH- + [18O]D- + OH- + [18O]T- = AlOH[18O]DOH[18O]T- + 4OH- +Al(OH)4- + OH- + [18O]D- + OD- + OH- = AlOH[18O]DODOH- + 4OH- +Al(OH)4- + OH- + [18O]D- + OD- + OT- = AlOH[18O]DODOT- + 4OH- +Al(OH)4- + OH- + [18O]D- + OD- + [18O]H- = AlOH[18O]DOD[18O]H- + 4OH- +Al(OH)4- + OH- + [18O]D- + OT- + OH- = AlOH[18O]DOTOH- + 4OH- +Al(OH)4- + OH- + [18O]D- + OT- + OD- = AlOH[18O]DOTOD- + 4OH- +Al(OH)4- + OH- + [18O]D- + OT- + [18O]H- = AlOH[18O]DOT[18O]H- + 4OH- +Al(OH)4- + OH- + [18O]D- + [18O]H- + OH- = AlOH[18O]D[18O]HOH- + 4OH- +Al(OH)4- + OH- + [18O]D- + [18O]H- + OD- = AlOH[18O]D[18O]HOD- + 4OH- +Al(OH)4- + OH- + [18O]D- + [18O]H- + OT- = AlOH[18O]D[18O]HOT- + 4OH- +Al(OH)4- + OH- + [18O]D- + [18O]D- + OH- = AlOH[18O]D[18O]DOH- + 4OH- +Al(OH)4- + OH- + [18O]D- + [18O]T- + OH- = AlOH[18O]D[18O]TOH- + 4OH- +Al(OH)4- + OH- + [18O]T- + OH- + OH- = AlOH[18O]TOHOH- + 4OH- +Al(OH)4- + OH- + [18O]T- + OH- + OD- = AlOH[18O]TOHOD- + 4OH- +Al(OH)4- + OH- + [18O]T- + OH- + [18O]H- = AlOH[18O]TOH[18O]H- + 4OH- +Al(OH)4- + OH- + [18O]T- + OH- + [18O]D- = AlOH[18O]TOH[18O]D- + 4OH- +Al(OH)4- + OH- + [18O]T- + OD- + OH- = AlOH[18O]TODOH- + 4OH- +Al(OH)4- + OH- + [18O]T- + OD- + OD- = AlOH[18O]TODOD- + 4OH- +Al(OH)4- + OH- + [18O]T- + OD- + [18O]H- = AlOH[18O]TOD[18O]H- + 4OH- +Al(OH)4- + OH- + [18O]T- + [18O]H- + OH- = AlOH[18O]T[18O]HOH- + 4OH- +Al(OH)4- + OH- + [18O]T- + [18O]H- + OD- = AlOH[18O]T[18O]HOD- + 4OH- +Al(OH)4- + OH- + [18O]T- + [18O]D- + OH- = AlOH[18O]T[18O]DOH- + 4OH- +Al(OH)4- + OD- + OH- + OH- + OH- = AlODOHOHOH- + 4OH- +Al(OH)4- + OD- + OH- + OH- + OD- = AlODOHOHOD- + 4OH- +Al(OH)4- + OD- + OH- + OH- + OT- = AlODOHOHOT- + 4OH- +Al(OH)4- + OD- + OH- + OH- + [18O]H- = AlODOHOH[18O]H- + 4OH- +Al(OH)4- + OD- + OH- + OH- + [18O]D- = AlODOHOH[18O]D- + 4OH- +Al(OH)4- + OD- + OH- + OH- + [18O]T- = AlODOHOH[18O]T- + 4OH- +Al(OH)4- + OD- + OH- + OD- + OH- = AlODOHODOH- + 4OH- +Al(OH)4- + OD- + OH- + OD- + OT- = AlODOHODOT- + 4OH- +Al(OH)4- + OD- + OH- + OD- + [18O]H- = AlODOHOD[18O]H- + 4OH- +Al(OH)4- + OD- + OH- + OD- + [18O]T- = AlODOHOD[18O]T- + 4OH- +Al(OH)4- + OD- + OH- + OT- + OH- = AlODOHOTOH- + 4OH- +Al(OH)4- + OD- + OH- + OT- + OD- = AlODOHOTOD- + 4OH- +Al(OH)4- + OD- + OH- + OT- + [18O]H- = AlODOHOT[18O]H- + 4OH- +Al(OH)4- + OD- + OH- + OT- + [18O]D- = AlODOHOT[18O]D- + 4OH- +Al(OH)4- + OD- + OH- + [18O]H- + OH- = AlODOH[18O]HOH- + 4OH- +Al(OH)4- + OD- + OH- + [18O]H- + OD- = AlODOH[18O]HOD- + 4OH- +Al(OH)4- + OD- + OH- + [18O]H- + OT- = AlODOH[18O]HOT- + 4OH- +Al(OH)4- + OD- + OH- + [18O]H- + [18O]H- = AlODOH[18O]H[18O]H- + 4OH- +Al(OH)4- + OD- + OH- + [18O]H- + [18O]D- = AlODOH[18O]H[18O]D- + 4OH- +Al(OH)4- + OD- + OH- + [18O]H- + [18O]T- = AlODOH[18O]H[18O]T- + 4OH- +Al(OH)4- + OD- + OH- + [18O]D- + OH- = AlODOH[18O]DOH- + 4OH- +Al(OH)4- + OD- + OH- + [18O]D- + OT- = AlODOH[18O]DOT- + 4OH- +Al(OH)4- + OD- + OH- + [18O]D- + [18O]H- = AlODOH[18O]D[18O]H- + 4OH- +Al(OH)4- + OD- + OH- + [18O]T- + OH- = AlODOH[18O]TOH- + 4OH- +Al(OH)4- + OD- + OH- + [18O]T- + OD- = AlODOH[18O]TOD- + 4OH- +Al(OH)4- + OD- + OH- + [18O]T- + [18O]H- = AlODOH[18O]T[18O]H- + 4OH- +Al(OH)4- + OD- + OD- + OH- + OH- = AlODODOHOH- + 4OH- +Al(OH)4- + OD- + OD- + OH- + OT- = AlODODOHOT- + 4OH- +Al(OH)4- + OD- + OD- + OH- + [18O]H- = AlODODOH[18O]H- + 4OH- +Al(OH)4- + OD- + OD- + OH- + [18O]T- = AlODODOH[18O]T- + 4OH- +Al(OH)4- + OD- + OD- + OT- + OH- = AlODODOTOH- + 4OH- +Al(OH)4- + OD- + OD- + OT- + [18O]H- = AlODODOT[18O]H- + 4OH- +Al(OH)4- + OD- + OD- + [18O]H- + OH- = AlODOD[18O]HOH- + 4OH- +Al(OH)4- + OD- + OD- + [18O]H- + OT- = AlODOD[18O]HOT- + 4OH- +Al(OH)4- + OD- + OD- + [18O]H- + [18O]H- = AlODOD[18O]H[18O]H- + 4OH- +Al(OH)4- + OD- + OD- + [18O]T- + OH- = AlODOD[18O]TOH- + 4OH- +Al(OH)4- + OD- + OT- + OH- + OH- = AlODOTOHOH- + 4OH- +Al(OH)4- + OD- + OT- + OH- + OD- = AlODOTOHOD- + 4OH- +Al(OH)4- + OD- + OT- + OH- + [18O]H- = AlODOTOH[18O]H- + 4OH- +Al(OH)4- + OD- + OT- + OH- + [18O]D- = AlODOTOH[18O]D- + 4OH- +Al(OH)4- + OD- + OT- + OD- + OH- = AlODOTODOH- + 4OH- +Al(OH)4- + OD- + OT- + OD- + [18O]H- = AlODOTOD[18O]H- + 4OH- +Al(OH)4- + OD- + OT- + [18O]H- + OH- = AlODOT[18O]HOH- + 4OH- +Al(OH)4- + OD- + OT- + [18O]H- + OD- = AlODOT[18O]HOD- + 4OH- +Al(OH)4- + OD- + OT- + [18O]H- + [18O]H- = AlODOT[18O]H[18O]H- + 4OH- +Al(OH)4- + OD- + OT- + [18O]D- + OH- = AlODOT[18O]DOH- + 4OH- +Al(OH)4- + OD- + [18O]H- + OH- + OH- = AlOD[18O]HOHOH- + 4OH- +Al(OH)4- + OD- + [18O]H- + OH- + OD- = AlOD[18O]HOHOD- + 4OH- +Al(OH)4- + OD- + [18O]H- + OH- + OT- = AlOD[18O]HOHOT- + 4OH- +Al(OH)4- + OD- + [18O]H- + OH- + [18O]H- = AlOD[18O]HOH[18O]H- + 4OH- +Al(OH)4- + OD- + [18O]H- + OH- + [18O]D- = AlOD[18O]HOH[18O]D- + 4OH- +Al(OH)4- + OD- + [18O]H- + OH- + [18O]T- = AlOD[18O]HOH[18O]T- + 4OH- +Al(OH)4- + OD- + [18O]H- + OD- + OH- = AlOD[18O]HODOH- + 4OH- +Al(OH)4- + OD- + [18O]H- + OD- + OT- = AlOD[18O]HODOT- + 4OH- +Al(OH)4- + OD- + [18O]H- + OD- + [18O]H- = AlOD[18O]HOD[18O]H- + 4OH- +Al(OH)4- + OD- + [18O]H- + OT- + OH- = AlOD[18O]HOTOH- + 4OH- +Al(OH)4- + OD- + [18O]H- + OT- + OD- = AlOD[18O]HOTOD- + 4OH- +Al(OH)4- + OD- + [18O]H- + OT- + [18O]H- = AlOD[18O]HOT[18O]H- + 4OH- +Al(OH)4- + OD- + [18O]H- + [18O]H- + OH- = AlOD[18O]H[18O]HOH- + 4OH- +Al(OH)4- + OD- + [18O]H- + [18O]H- + OD- = AlOD[18O]H[18O]HOD- + 4OH- +Al(OH)4- + OD- + [18O]H- + [18O]H- + OT- = AlOD[18O]H[18O]HOT- + 4OH- +Al(OH)4- + OD- + [18O]H- + [18O]D- + OH- = AlOD[18O]H[18O]DOH- + 4OH- +Al(OH)4- + OD- + [18O]H- + [18O]T- + OH- = AlOD[18O]H[18O]TOH- + 4OH- +Al(OH)4- + OD- + [18O]D- + OH- + OH- = AlOD[18O]DOHOH- + 4OH- +Al(OH)4- + OD- + [18O]D- + OH- + OT- = AlOD[18O]DOHOT- + 4OH- +Al(OH)4- + OD- + [18O]D- + OH- + [18O]H- = AlOD[18O]DOH[18O]H- + 4OH- +Al(OH)4- + OD- + [18O]D- + OT- + OH- = AlOD[18O]DOTOH- + 4OH- +Al(OH)4- + OD- + [18O]D- + [18O]H- + OH- = AlOD[18O]D[18O]HOH- + 4OH- +Al(OH)4- + OD- + [18O]T- + OH- + OH- = AlOD[18O]TOHOH- + 4OH- +Al(OH)4- + OD- + [18O]T- + OH- + OD- = AlOD[18O]TOHOD- + 4OH- +Al(OH)4- + OD- + [18O]T- + OH- + [18O]H- = AlOD[18O]TOH[18O]H- + 4OH- +Al(OH)4- + OD- + [18O]T- + OD- + OH- = AlOD[18O]TODOH- + 4OH- +Al(OH)4- + OD- + [18O]T- + [18O]H- + OH- = AlOD[18O]T[18O]HOH- + 4OH- +Al(OH)4- + OT- + OH- + OH- + OH- = AlOTOHOHOH- + 4OH- +Al(OH)4- + OT- + OH- + OH- + OD- = AlOTOHOHOD- + 4OH- +Al(OH)4- + OT- + OH- + OH- + [18O]H- = AlOTOHOH[18O]H- + 4OH- +Al(OH)4- + OT- + OH- + OH- + [18O]D- = AlOTOHOH[18O]D- + 4OH- +Al(OH)4- + OT- + OH- + OD- + OH- = AlOTOHODOH- + 4OH- +Al(OH)4- + OT- + OH- + OD- + OD- = AlOTOHODOD- + 4OH- +Al(OH)4- + OT- + OH- + OD- + [18O]H- = AlOTOHOD[18O]H- + 4OH- +Al(OH)4- + OT- + OH- + OD- + [18O]D- = AlOTOHOD[18O]D- + 4OH- +Al(OH)4- + OT- + OH- + [18O]H- + OH- = AlOTOH[18O]HOH- + 4OH- +Al(OH)4- + OT- + OH- + [18O]H- + OD- = AlOTOH[18O]HOD- + 4OH- +Al(OH)4- + OT- + OH- + [18O]H- + [18O]H- = AlOTOH[18O]H[18O]H- + 4OH- +Al(OH)4- + OT- + OH- + [18O]H- + [18O]D- = AlOTOH[18O]H[18O]D- + 4OH- +Al(OH)4- + OT- + OH- + [18O]D- + OH- = AlOTOH[18O]DOH- + 4OH- +Al(OH)4- + OT- + OH- + [18O]D- + OD- = AlOTOH[18O]DOD- + 4OH- +Al(OH)4- + OT- + OH- + [18O]D- + [18O]H- = AlOTOH[18O]D[18O]H- + 4OH- +Al(OH)4- + OT- + OD- + OH- + OH- = AlOTODOHOH- + 4OH- +Al(OH)4- + OT- + OD- + OH- + OD- = AlOTODOHOD- + 4OH- +Al(OH)4- + OT- + OD- + OH- + [18O]H- = AlOTODOH[18O]H- + 4OH- +Al(OH)4- + OT- + OD- + OH- + [18O]D- = AlOTODOH[18O]D- + 4OH- +Al(OH)4- + OT- + OD- + OD- + OH- = AlOTODODOH- + 4OH- +Al(OH)4- + OT- + OD- + OD- + [18O]H- = AlOTODOD[18O]H- + 4OH- +Al(OH)4- + OT- + OD- + [18O]H- + OH- = AlOTOD[18O]HOH- + 4OH- +Al(OH)4- + OT- + OD- + [18O]H- + OD- = AlOTOD[18O]HOD- + 4OH- +Al(OH)4- + OT- + OD- + [18O]H- + [18O]H- = AlOTOD[18O]H[18O]H- + 4OH- +Al(OH)4- + OT- + OD- + [18O]D- + OH- = AlOTOD[18O]DOH- + 4OH- +Al(OH)4- + OT- + [18O]H- + OH- + OH- = AlOT[18O]HOHOH- + 4OH- +Al(OH)4- + OT- + [18O]H- + OH- + OD- = AlOT[18O]HOHOD- + 4OH- +Al(OH)4- + OT- + [18O]H- + OH- + [18O]H- = AlOT[18O]HOH[18O]H- + 4OH- +Al(OH)4- + OT- + [18O]H- + OH- + [18O]D- = AlOT[18O]HOH[18O]D- + 4OH- +Al(OH)4- + OT- + [18O]H- + OD- + OH- = AlOT[18O]HODOH- + 4OH- +Al(OH)4- + OT- + [18O]H- + OD- + OD- = AlOT[18O]HODOD- + 4OH- +Al(OH)4- + OT- + [18O]H- + OD- + [18O]H- = AlOT[18O]HOD[18O]H- + 4OH- +Al(OH)4- + OT- + [18O]H- + [18O]H- + OH- = AlOT[18O]H[18O]HOH- + 4OH- +Al(OH)4- + OT- + [18O]H- + [18O]H- + OD- = AlOT[18O]H[18O]HOD- + 4OH- +Al(OH)4- + OT- + [18O]H- + [18O]D- + OH- = AlOT[18O]H[18O]DOH- + 4OH- +Al(OH)4- + OT- + [18O]D- + OH- + OH- = AlOT[18O]DOHOH- + 4OH- +Al(OH)4- + OT- + [18O]D- + OH- + OD- = AlOT[18O]DOHOD- + 4OH- +Al(OH)4- + OT- + [18O]D- + OH- + [18O]H- = AlOT[18O]DOH[18O]H- + 4OH- +Al(OH)4- + OT- + [18O]D- + OD- + OH- = AlOT[18O]DODOH- + 4OH- +Al(OH)4- + OT- + [18O]D- + [18O]H- + OH- = AlOT[18O]D[18O]HOH- + 4OH- +Al(OH)4- + [18O]H- + OH- + OH- + OH- = Al[18O]HOHOHOH- + 4OH- +Al(OH)4- + [18O]H- + OH- + OH- + OD- = Al[18O]HOHOHOD- + 4OH- +Al(OH)4- + [18O]H- + OH- + OH- + OT- = Al[18O]HOHOHOT- + 4OH- +Al(OH)4- + [18O]H- + OH- + OH- + [18O]H- = Al[18O]HOHOH[18O]H- + 4OH- +Al(OH)4- + [18O]H- + OH- + OH- + [18O]D- = Al[18O]HOHOH[18O]D- + 4OH- +Al(OH)4- + [18O]H- + OH- + OH- + [18O]T- = Al[18O]HOHOH[18O]T- + 4OH- +Al(OH)4- + [18O]H- + OH- + OD- + OH- = Al[18O]HOHODOH- + 4OH- +Al(OH)4- + [18O]H- + OH- + OD- + OD- = Al[18O]HOHODOD- + 4OH- +Al(OH)4- + [18O]H- + OH- + OD- + OT- = Al[18O]HOHODOT- + 4OH- +Al(OH)4- + [18O]H- + OH- + OD- + [18O]H- = Al[18O]HOHOD[18O]H- + 4OH- +Al(OH)4- + [18O]H- + OH- + OD- + [18O]D- = Al[18O]HOHOD[18O]D- + 4OH- +Al(OH)4- + [18O]H- + OH- + OD- + [18O]T- = Al[18O]HOHOD[18O]T- + 4OH- +Al(OH)4- + [18O]H- + OH- + OT- + OH- = Al[18O]HOHOTOH- + 4OH- +Al(OH)4- + [18O]H- + OH- + OT- + OD- = Al[18O]HOHOTOD- + 4OH- +Al(OH)4- + [18O]H- + OH- + OT- + [18O]H- = Al[18O]HOHOT[18O]H- + 4OH- +Al(OH)4- + [18O]H- + OH- + OT- + [18O]D- = Al[18O]HOHOT[18O]D- + 4OH- +Al(OH)4- + [18O]H- + OH- + [18O]H- + OH- = Al[18O]HOH[18O]HOH- + 4OH- +Al(OH)4- + [18O]H- + OH- + [18O]H- + OD- = Al[18O]HOH[18O]HOD- + 4OH- +Al(OH)4- + [18O]H- + OH- + [18O]H- + OT- = Al[18O]HOH[18O]HOT- + 4OH- +Al(OH)4- + [18O]H- + OH- + [18O]D- + OH- = Al[18O]HOH[18O]DOH- + 4OH- +Al(OH)4- + [18O]H- + OH- + [18O]D- + OD- = Al[18O]HOH[18O]DOD- + 4OH- +Al(OH)4- + [18O]H- + OH- + [18O]D- + OT- = Al[18O]HOH[18O]DOT- + 4OH- +Al(OH)4- + [18O]H- + OH- + [18O]T- + OH- = Al[18O]HOH[18O]TOH- + 4OH- +Al(OH)4- + [18O]H- + OH- + [18O]T- + OD- = Al[18O]HOH[18O]TOD- + 4OH- +Al(OH)4- + [18O]H- + OD- + OH- + OH- = Al[18O]HODOHOH- + 4OH- +Al(OH)4- + [18O]H- + OD- + OH- + OD- = Al[18O]HODOHOD- + 4OH- +Al(OH)4- + [18O]H- + OD- + OH- + OT- = Al[18O]HODOHOT- + 4OH- +Al(OH)4- + [18O]H- + OD- + OH- + [18O]H- = Al[18O]HODOH[18O]H- + 4OH- +Al(OH)4- + [18O]H- + OD- + OH- + [18O]D- = Al[18O]HODOH[18O]D- + 4OH- +Al(OH)4- + [18O]H- + OD- + OH- + [18O]T- = Al[18O]HODOH[18O]T- + 4OH- +Al(OH)4- + [18O]H- + OD- + OD- + OH- = Al[18O]HODODOH- + 4OH- +Al(OH)4- + [18O]H- + OD- + OD- + OT- = Al[18O]HODODOT- + 4OH- +Al(OH)4- + [18O]H- + OD- + OD- + [18O]H- = Al[18O]HODOD[18O]H- + 4OH- +Al(OH)4- + [18O]H- + OD- + OT- + OH- = Al[18O]HODOTOH- + 4OH- +Al(OH)4- + [18O]H- + OD- + OT- + OD- = Al[18O]HODOTOD- + 4OH- +Al(OH)4- + [18O]H- + OD- + OT- + [18O]H- = Al[18O]HODOT[18O]H- + 4OH- +Al(OH)4- + [18O]H- + OD- + [18O]H- + OH- = Al[18O]HOD[18O]HOH- + 4OH- +Al(OH)4- + [18O]H- + OD- + [18O]H- + OD- = Al[18O]HOD[18O]HOD- + 4OH- +Al(OH)4- + [18O]H- + OD- + [18O]H- + OT- = Al[18O]HOD[18O]HOT- + 4OH- +Al(OH)4- + [18O]H- + OD- + [18O]D- + OH- = Al[18O]HOD[18O]DOH- + 4OH- +Al(OH)4- + [18O]H- + OD- + [18O]T- + OH- = Al[18O]HOD[18O]TOH- + 4OH- +Al(OH)4- + [18O]H- + OT- + OH- + OH- = Al[18O]HOTOHOH- + 4OH- +Al(OH)4- + [18O]H- + OT- + OH- + OD- = Al[18O]HOTOHOD- + 4OH- +Al(OH)4- + [18O]H- + OT- + OH- + [18O]H- = Al[18O]HOTOH[18O]H- + 4OH- +Al(OH)4- + [18O]H- + OT- + OH- + [18O]D- = Al[18O]HOTOH[18O]D- + 4OH- +Al(OH)4- + [18O]H- + OT- + OD- + OH- = Al[18O]HOTODOH- + 4OH- +Al(OH)4- + [18O]H- + OT- + OD- + OD- = Al[18O]HOTODOD- + 4OH- +Al(OH)4- + [18O]H- + OT- + OD- + [18O]H- = Al[18O]HOTOD[18O]H- + 4OH- +Al(OH)4- + [18O]H- + OT- + [18O]H- + OH- = Al[18O]HOT[18O]HOH- + 4OH- +Al(OH)4- + [18O]H- + OT- + [18O]H- + OD- = Al[18O]HOT[18O]HOD- + 4OH- +Al(OH)4- + [18O]H- + OT- + [18O]D- + OH- = Al[18O]HOT[18O]DOH- + 4OH- +Al(OH)4- + [18O]H- + [18O]H- + OH- + OH- = Al[18O]H[18O]HOHOH- + 4OH- +Al(OH)4- + [18O]H- + [18O]H- + OH- + OD- = Al[18O]H[18O]HOHOD- + 4OH- +Al(OH)4- + [18O]H- + [18O]H- + OH- + OT- = Al[18O]H[18O]HOHOT- + 4OH- +Al(OH)4- + [18O]H- + [18O]H- + OD- + OH- = Al[18O]H[18O]HODOH- + 4OH- +Al(OH)4- + [18O]H- + [18O]H- + OD- + OD- = Al[18O]H[18O]HODOD- + 4OH- +Al(OH)4- + [18O]H- + [18O]H- + OD- + OT- = Al[18O]H[18O]HODOT- + 4OH- +Al(OH)4- + [18O]H- + [18O]H- + OT- + OH- = Al[18O]H[18O]HOTOH- + 4OH- +Al(OH)4- + [18O]H- + [18O]H- + OT- + OD- = Al[18O]H[18O]HOTOD- + 4OH- +Al(OH)4- + [18O]H- + [18O]D- + OH- + OH- = Al[18O]H[18O]DOHOH- + 4OH- +Al(OH)4- + [18O]H- + [18O]D- + OH- + OD- = Al[18O]H[18O]DOHOD- + 4OH- +Al(OH)4- + [18O]H- + [18O]D- + OH- + OT- = Al[18O]H[18O]DOHOT- + 4OH- +Al(OH)4- + [18O]H- + [18O]D- + OD- + OH- = Al[18O]H[18O]DODOH- + 4OH- +Al(OH)4- + [18O]H- + [18O]D- + OT- + OH- = Al[18O]H[18O]DOTOH- + 4OH- +Al(OH)4- + [18O]H- + [18O]T- + OH- + OH- = Al[18O]H[18O]TOHOH- + 4OH- +Al(OH)4- + [18O]H- + [18O]T- + OH- + OD- = Al[18O]H[18O]TOHOD- + 4OH- +Al(OH)4- + [18O]H- + [18O]T- + OD- + OH- = Al[18O]H[18O]TODOH- + 4OH- +Al(OH)4- + [18O]D- + OH- + OH- + OH- = Al[18O]DOHOHOH- + 4OH- +Al(OH)4- + [18O]D- + OH- + OH- + OD- = Al[18O]DOHOHOD- + 4OH- +Al(OH)4- + [18O]D- + OH- + OH- + OT- = Al[18O]DOHOHOT- + 4OH- +Al(OH)4- + [18O]D- + OH- + OH- + [18O]H- = Al[18O]DOHOH[18O]H- + 4OH- +Al(OH)4- + [18O]D- + OH- + OH- + [18O]D- = Al[18O]DOHOH[18O]D- + 4OH- +Al(OH)4- + [18O]D- + OH- + OH- + [18O]T- = Al[18O]DOHOH[18O]T- + 4OH- +Al(OH)4- + [18O]D- + OH- + OD- + OH- = Al[18O]DOHODOH- + 4OH- +Al(OH)4- + [18O]D- + OH- + OD- + OT- = Al[18O]DOHODOT- + 4OH- +Al(OH)4- + [18O]D- + OH- + OD- + [18O]H- = Al[18O]DOHOD[18O]H- + 4OH- +Al(OH)4- + [18O]D- + OH- + OT- + OH- = Al[18O]DOHOTOH- + 4OH- +Al(OH)4- + [18O]D- + OH- + OT- + OD- = Al[18O]DOHOTOD- + 4OH- +Al(OH)4- + [18O]D- + OH- + OT- + [18O]H- = Al[18O]DOHOT[18O]H- + 4OH- +Al(OH)4- + [18O]D- + OH- + [18O]H- + OH- = Al[18O]DOH[18O]HOH- + 4OH- +Al(OH)4- + [18O]D- + OH- + [18O]H- + OD- = Al[18O]DOH[18O]HOD- + 4OH- +Al(OH)4- + [18O]D- + OH- + [18O]H- + OT- = Al[18O]DOH[18O]HOT- + 4OH- +Al(OH)4- + [18O]D- + OH- + [18O]D- + OH- = Al[18O]DOH[18O]DOH- + 4OH- +Al(OH)4- + [18O]D- + OH- + [18O]T- + OH- = Al[18O]DOH[18O]TOH- + 4OH- +Al(OH)4- + [18O]D- + OD- + OH- + OH- = Al[18O]DODOHOH- + 4OH- +Al(OH)4- + [18O]D- + OD- + OH- + OT- = Al[18O]DODOHOT- + 4OH- +Al(OH)4- + [18O]D- + OD- + OH- + [18O]H- = Al[18O]DODOH[18O]H- + 4OH- +Al(OH)4- + [18O]D- + OD- + OT- + OH- = Al[18O]DODOTOH- + 4OH- +Al(OH)4- + [18O]D- + OD- + [18O]H- + OH- = Al[18O]DOD[18O]HOH- + 4OH- +Al(OH)4- + [18O]D- + OT- + OH- + OH- = Al[18O]DOTOHOH- + 4OH- +Al(OH)4- + [18O]D- + OT- + OH- + OD- = Al[18O]DOTOHOD- + 4OH- +Al(OH)4- + [18O]D- + OT- + OH- + [18O]H- = Al[18O]DOTOH[18O]H- + 4OH- +Al(OH)4- + [18O]D- + OT- + OD- + OH- = Al[18O]DOTODOH- + 4OH- +Al(OH)4- + [18O]D- + OT- + [18O]H- + OH- = Al[18O]DOT[18O]HOH- + 4OH- +Al(OH)4- + [18O]D- + [18O]H- + OH- + OH- = Al[18O]D[18O]HOHOH- + 4OH- +Al(OH)4- + [18O]D- + [18O]H- + OH- + OD- = Al[18O]D[18O]HOHOD- + 4OH- +Al(OH)4- + [18O]D- + [18O]H- + OH- + OT- = Al[18O]D[18O]HOHOT- + 4OH- +Al(OH)4- + [18O]D- + [18O]H- + OD- + OH- = Al[18O]D[18O]HODOH- + 4OH- +Al(OH)4- + [18O]D- + [18O]H- + OT- + OH- = Al[18O]D[18O]HOTOH- + 4OH- +Al(OH)4- + [18O]D- + [18O]D- + OH- + OH- = Al[18O]D[18O]DOHOH- + 4OH- +Al(OH)4- + [18O]D- + [18O]T- + OH- + OH- = Al[18O]D[18O]TOHOH- + 4OH- +Al(OH)4- + [18O]T- + OH- + OH- + OH- = Al[18O]TOHOHOH- + 4OH- +Al(OH)4- + [18O]T- + OH- + OH- + OD- = Al[18O]TOHOHOD- + 4OH- +Al(OH)4- + [18O]T- + OH- + OH- + [18O]H- = Al[18O]TOHOH[18O]H- + 4OH- +Al(OH)4- + [18O]T- + OH- + OH- + [18O]D- = Al[18O]TOHOH[18O]D- + 4OH- +Al(OH)4- + [18O]T- + OH- + OD- + OH- = Al[18O]TOHODOH- + 4OH- +Al(OH)4- + [18O]T- + OH- + OD- + OD- = Al[18O]TOHODOD- + 4OH- +Al(OH)4- + [18O]T- + OH- + OD- + [18O]H- = Al[18O]TOHOD[18O]H- + 4OH- +Al(OH)4- + [18O]T- + OH- + [18O]H- + OH- = Al[18O]TOH[18O]HOH- + 4OH- +Al(OH)4- + [18O]T- + OH- + [18O]H- + OD- = Al[18O]TOH[18O]HOD- + 4OH- +Al(OH)4- + [18O]T- + OH- + [18O]D- + OH- = Al[18O]TOH[18O]DOH- + 4OH- +Al(OH)4- + [18O]T- + OD- + OH- + OH- = Al[18O]TODOHOH- + 4OH- +Al(OH)4- + [18O]T- + OD- + OH- + OD- = Al[18O]TODOHOD- + 4OH- +Al(OH)4- + [18O]T- + OD- + OH- + [18O]H- = Al[18O]TODOH[18O]H- + 4OH- +Al(OH)4- + [18O]T- + OD- + OD- + OH- = Al[18O]TODODOH- + 4OH- +Al(OH)4- + [18O]T- + OD- + [18O]H- + OH- = Al[18O]TOD[18O]HOH- + 4OH- +Al(OH)4- + [18O]T- + [18O]H- + OH- + OH- = Al[18O]T[18O]HOHOH- + 4OH- +Al(OH)4- + [18O]T- + [18O]H- + OH- + OD- = Al[18O]T[18O]HOHOD- + 4OH- +Al(OH)4- + [18O]T- + [18O]H- + OD- + OH- = Al[18O]T[18O]HODOH- + 4OH- +Al(OH)4- + [18O]T- + [18O]D- + OH- + OH- = Al[18O]T[18O]DOHOH- + 4OH- +# +# Added AlSO4+ reactions 16Dec09 +# +AlSO4+ + [34S]O4-2 = Al[34S]O4+ + SO4-2 +# +# Added Al(SO4)2- reactions 16Dec09 +# Revised 17Dec09, limited the number of species +# +Al(SO4)2- + SO4-2 + [34S]O4-2 = AlSO4[34S]O4- + 2SO4-2 +Al(SO4)2- + [34S]O4-2 + SO4-2 = Al[34S]O4SO4- + 2SO4-2 +Al(SO4)2- + [34S]O4-2 + [34S]O4-2 = Al[34S]O4[34S]O4- + 2SO4-2 +# +# Added AlHSO4+2 reactions 16Dec09 +# +AlHSO4+2 + DSO4- = AlDSO4+2 + HSO4- +AlHSO4+2 + TSO4- = AlTSO4+2 + HSO4- +AlHSO4+2 + H[34S]O4- = AlH[34S]O4+2 + HSO4- +AlHSO4+2 + D[34S]O4- = AlD[34S]O4+2 + HSO4- +AlHSO4+2 + T[34S]O4- = AlT[34S]O4+2 + HSO4- +# +# Missing H4SiO4 reactions +# +# +# Missing H3SiO4- reactions +# +# +# Missing H2SiO4-2 reactions +# + +############################################################################################### +PHASES +############################################################################################### +# +# Water vapor - Water +# last update March 20, 2006 +# Updated September 19, 2006 +# Checked September 19, 2006 +# +HDO(g) + HDO(g) + H2O(l) = H2O(g) + HDO(aq) + -add_logk Log_alpha_D_H2O(g)/H2O(l) -1.0 + +HTO(g) + HTO(g) + H2O(l) = H2O(g) + HTO(aq) + -add_logk Log_alpha_T_H2O(g)/H2O(l) -1.0 + +DTO(g) + DTO(g) + H2O(g) = HDO(g) + HTO(g) + log_k 0.301029995663 # log10(2) + +D2O(g) + D2O(g) + H2O(g) = 2HDO(g) + log_k 0.602059991327962396 # log10(4) + +T2O(g) + T2O(g) + H2O(g) = 2HTO(g) + log_k 0.602059991327962396 # log10(4) + +H2[18O](g) + H2[18O](g) + H2O(l) = H2O(g) + H2[18O](aq) + -add_logk Log_alpha_18O_H2O(g)/H2O(l) -1.0 + +HD[18O](g) + HD[18O](g) + H2O(g) = HDO(g) + H2[18O](g) + log_k 0.0 + +HT[18O](g) + HT[18O](g) + H2O(g) = HTO(g) + H2[18O](g) + log_k 0.0 + +D2[18O](g) + D2[18O](g) + H2O(g) = D2O(g) + H2[18O](g) + log_k 0.0 + +T2[18O](g) + T2[18O](g) + H2O(g) = T2O(g) + H2[18O](g) + log_k 0.0 + +DT[18O](g) + DT[18O](g) + H2O(g) = DTO(g) + H2[18O](g) + log_k 0.0 +# +# O2 gas - O2 aqueous +# last update March 20, 2006 +# Updated September 19, 2006 +# Checked September 19, 2006 +# +O[18O](g) + O[18O](g) + H2O(l) = O2(g) + H2[18O](aq) +## symmetry K ?? + -add_logk Log_alpha_18O_O2(g)/H2O(l) -1.0 + +[18O]2(g) + [18O]2(g) + O2(g) = 2O[18O](g) + log_k 0.602059991327962396 # log10(4) +# +# H2 gas - H2 aqueous +# last update March 20, 2006 +# Updated September 19, 2006 +# Checked September 19, 2006 +# +HD(g) + HD(g) + H2O(l) = H2(g) + HDO(aq) + -add_logk Log_alpha_D_H2(g)/H2O(l) -1.0 + +HT(g) + HT(g) + H2O(l) = H2(g) + HTO(aq) + -add_logk Log_alpha_T_H2(g)/H2O(l) -1.0 + +D2(g) + D2(g) + H2(g) = 2HD(g) + log_k 0.602059991327962396 # log10(4) + +T2(g) + T2(g) + H2(g) = 2HT(g) + log_k 0.602059991327962396 # log10(4) + +DT(g) + DT(g) + H2(g) = HD(g) + HT(g) + log_k 0.301029995663 # log10(2) +# +# CO2 gas - CO2 aqueous +# last update March 20, 2006 +# Updated September 19, 2006 +# Checked September 19, 2006 +# +CO[18O](g) + CO[18O](g) + H2O(l) = H2[18O](aq) + CO2(g) + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_18O_CO2(g)/H2O(l) -1.0 + +C[18O]2(g) + C[18O]2(g) + CO2(g) = 2CO[18O](g) + log_k 0.602059991327962396 # log10(4) + +[13C]O2(g) + [13C]O2(g) + CO2(aq) = [13C]O2(aq) + CO2(g) + -add_logk Log_alpha_13C_CO2(g)/CO2(aq) -1.0 + +[13C]O[18O](g) + [13C]O[18O](g) + CO2(g) = [13C]O2(g) + CO[18O](g) + log_k 0 + +[13C][18O]2(g) + [13C][18O]2(g) + CO2(g) = C[18O]2(g) + [13C]O2(g) + log_k 0 + +[14C]O2(g) + [14C]O2(g) + CO2(aq) = [14C]O2(aq) + CO2(g) + -add_logk Log_alpha_14C_CO2(g)/CO2(aq) -1.0 + +[14C]O[18O](g) + [14C]O[18O](g) + CO2(g) = [14C]O2(g) + CO[18O](g) + log_k 0 + +[14C][18O]2(g) + [14C][18O]2(g) + CO2(g) = [14C]O2(g) + C[18O]2(g) + log_k 0 +# +# Calcite +# last update Feb 13, 2006 +# Updated September 19, 2006 +# Checked September 19, 2006 +# +CaCO2[18O](s) + CaCO2[18O](s) + H2O(l) = H2[18O](aq) + Calcite(s) + log_k -0.477121254719 # -log10(3) ??? + -add_logk Log_alpha_18O_Calcite/H2O(l) -1.0 + +CaCO[18O]2(s) + CaCO[18O]2(s) + Calcite(s) = 2CaCO2[18O](s) + log_k 0.477121254719 # log10(3) + +CaC[18O]3(s) + CaC[18O]3(s) + 2Calcite(s) = 3CaCO2[18O](s) + log_k 1.431363764158 # log10(27) + +Ca[13C]O3(s) + Ca[13C]O3(s) + CO2 = [13C]O2 + Calcite(s) + -add_logk Log_alpha_13C_Calcite/CO2(aq) -1.0 + +Ca[13C]O2[18O](s) + Ca[13C]O2[18O](s) + Calcite(s) = Ca[13C]O3(s) + CaCO2[18O](s) + log_k 0 + +Ca[13C]O[18O]2(s) + Ca[13C]O[18O]2(s) + Calcite(s) = Ca[13C]O3(s) + CaCO[18O]2(s) + log_k 0 + +Ca[13C][18O]3(s) + Ca[13C][18O]3(s) + Calcite(s) = Ca[13C]O3(s) + CaC[18O]3(s) + log_k 0 + +Ca[14C]O3(s) + Ca[14C]O3(s) + CO2 = Calcite(s) + [14C]O2 + -add_logk Log_alpha_14C_Calcite/CO2(aq) -1.0 + +Ca[14C]O2[18O](s) + Ca[14C]O2[18O](s) + Calcite(s) = Ca[14C]O3(s) + CaCO2[18O](s) + log_k 0 + +Ca[14C]O[18O]2(s) + Ca[14C]O[18O]2(s) + Calcite(s) = Ca[14C]O3(s) + CaCO[18O]2(s) + log_k 0 + +Ca[14C][18O]3(s) + Ca[14C][18O]3(s) + Calcite(s) = Ca[14C]O3(s) + CaC[18O]3(s) + log_k 0 +# +# Pyrite, March 20, 2006 +# Update September 28, 2006 +# Checked September 28, 2006 +# +Pyrite_FeS[34S] + FeS[34S](s) + HS- = Pyrite(s) + H[34S]- + -add_logk Log_alpha_34S_Pyrite/HS- -1.0 + +Pyrite_Fe[34S]S + Fe[34S]S(s) = Pyrite_FeS[34S](s) + +Pyrite_Fe[34S]2 + Fe[34S]2(s) + Pyrite(s) = 2Pyrite_FeS[34S](s) +# +# CH4 reactions +# last update March 20, 2006 +# Updated September 19, 2006 +# Checked September 19, 2006 +# +CH3D(g) + CH3D(g) + H2O(l) = CH4(g) + HDO(aq) + log_k -0.301029995663 # -log10(2) ??? + -add_logk Log_alpha_D_CH4(g)/H2O(l) -1.0 + +CH2D2(g) + CH2D2(g) + CH4(g) = 2CH3D(g) + log_k 0.42596873227228 # log10(8/3) + +CHD3(g) + CHD3(g) + 2CH4(g) = 3CH3D(g) + log_k 1.20411998265 # log10(16) + +CD4(g) + CD4(g) + 3CH4(g) = 4CH3D(g) + log_k 2.408239965311 # log10(256) + +CH3T(g) + CH3T(g) + H2O(l) = CH4(g) + HTO(aq) + log_k -0.301029995663 # -log10(2) ??? + -add_logk Log_alpha_T_CH4(g)/H2O(l) -1.0 + +CH2T2(g) + CH2T2(g) + CH4(g) = 2CH3T(g) + log_k 0.42596873227228 # log10(8/3) + +CHT3(g) + CHT3(g) + 2CH4(g) = 3CH3T(g) + log_k 1.20411998265 # log10(16) + +CT4(g) + CT4(g) + 3CH4(g) = 4CH3T(g) + log_k 2.408239965311 # log10(256) + +CD3T(g) + CD3T(g) + CH4(g) = CHD3(g) + CH3T(g) + log_k 0.602059991327962396 # log10(4) + +CD2T2(g) + CD2T2(g) + CH4(g) = CH2D2(g) + CH2T2(g) + log_k 0.7781512503836 # log10(6) + +CDT3(g) + CDT3(g) + CH4(g) = CHT3(g) + CH3D(g) + log_k 0.602059991327962396 # log10(4) + +[13C]H4(g) + [13C]H4(g) + CO2(aq) = [13C]O2(aq) + CH4(g) + -add_logk Log_alpha_13C_CH4(g)/CO2(aq) -1.0 + +[13C]H3D(g) + [13C]H3D(g) + CH4(g) = CH3D(g) + [13C]H4(g) + +[13C]H2D2(g) + [13C]H2D2(g) + CH4(g) = CH2D2(g) + [13C]H4(g) + +[13C]HD3(g) + [13C]HD3(g) + CH4(g) = CHD3(g) + [13C]H4(g) + +[13C]D4(g) + [13C]D4(g) + CH4(g) = CD4(g) + [13C]H4(g) + +[13C]H3T(g) + [13C]H3T(g) + CH4(g) = CH3T(g) + [13C]H4(g) + +[13C]H2T2(g) + [13C]H2T2(g) + CH4(g) = CH2T2(g) + [13C]H4(g) + +[13C]HT3(g) + [13C]HT3(g) + CH4(g) = CHT3(g) + [13C]H4(g) + +[13C]T4(g) + [13C]T4(g) + CH4(g) = CT4(g) + [13C]H4(g) + +[13C]D3T(g) + [13C]D3T(g) + CH4(g) = CD3T(g) + [13C]H4(g) + +[13C]D2T2(g) + [13C]D2T2(g) + CH4(g) = CD2T2(g) + [13C]H4(g) + +[13C]DT3(g) + [13C]DT3(g) + CH4(g) = CDT3(g) + [13C]H4(g) + +[13C]T4(g) + [13C]T4(g) + CH4(g) = CT4(g) + [13C]H4(g) + +[14C]H4(g) + [14C]H4(g) + CO2(aq) = [14C]O2(aq) + CH4(g) + -add_logk Log_alpha_14C_CH4(g)/CO2(aq) -1.0 + +[14C]H3D(g) + [14C]H3D(g) + CH4(g) = CH3D(g) + [14C]H4(g) + +[14C]H2D2(g) + [14C]H2D2(g) + CH4(g) = CH2D2(g) + [14C]H4(g) + +[14C]HD3(g) + [14C]HD3(g) + CH4(g) = CHD3(g) + [14C]H4(g) + +[14C]D4(g) + [14C]D4(g) + CH4(g) = CD4(g) + [14C]H4(g) + +[14C]H3T(g) + [14C]H3T(g) + CH4(g) = CH3T(g) + [14C]H4(g) + +[14C]H2T2(g) + [14C]H2T2(g) + CH4(g) = CH2T2(g) + [14C]H4(g) + +[14C]HT3(g) + [14C]HT3(g) + CH4(g) = CHT3(g) + [14C]H4(g) + +[14C]T4(g) + [14C]T4(g) + CH4(g) = CT4(g) + [14C]H4(g) + +[14C]D3T(g) + [14C]D3T(g) + CH4(g) = CD3T(g) + [14C]H4(g) + +[14C]D2T2(g) + [14C]D2T2(g) + CH4(g) = CD2T2(g) + [14C]H4(g) + +[14C]DT3(g) + [14C]DT3(g) + CH4(g) = CDT3(g) + [14C]H4(g) + +[14C]T4(g) + [14C]T4(g) + CH4(g) = CT4(g) + [14C]H4(g) +# +# updated March 20, 2006 +# Updated September 28, 2006 +# Checked September 28, 2006 +# +HDS(g) + HDS(g) + H2S(aq) = HDS(aq) + H2S(g) + -add_logk Log_alpha_D_H2S(g)/H2S(aq) -1.0 + +D2S(g) + D2S(g) + H2S(g) = 2HDS(g) + log_k 0.602059991327962396 # log10(4) + +HTS(g) + HTS(g) + H2S(aq) = HTS(aq) + H2S(g) + -add_logk Log_alpha_T_H2S(g)/H2S(aq) -1.0 + +T2S(g) + T2S(g) + H2S(g) = 2HTS(g) + log_k 0.602059991327962396 # log10(4) + +DTS(g) + DTS(g) + H2S(g) = HDS(g) + HTS(g) + log_k 0.301029995663 # log10(2) + +H2[34S](g) + H2[34S](g) + H2S(aq) = H2[34S](aq) + H2S(g) + -add_logk Log_alpha_34S_H2S(g)/H2S(aq) -1.0 + +HD[34S](g) + HD[34S](g) + H2S(g) = HDS(g) + H2[34S](g) + +D2[34S](g) + D2[34S](g) + H2S(g) = D2S(g) + H2[34S](g) + +HT[34S](g) + HT[34S](g) + H2S(g) = HTS(g) + H2[34S](g) + +T2[34S](g) + T2[34S](g) + H2S(g) = T2S(g) + H2[34S](g) + +DT[34S](g) + DT[34S](g) + H2S(g) = DTS(g) + H2[34S](g) + +# +# Gypsum and anhydrite +# +Ca[34S]O4:2H2O + Ca[34S]O4:2H2O + SO4-2 = [34S]O4-2 + Gypsum(s) + -add_logk Log_alpha_34S_Gypsum/SO4-2 -1.0 + +Ca[34S]O4 + Ca[34S]O4 + SO4-2 = [34S]O4-2 + Anhydrite(s) + -add_logk Log_alpha_34S_Anhydrite/SO4-2 -1.0 +# +# Nitrogen phases +# Checked September 19, 2006 +# +N[15N](g) + N[15N](g) + N2(aq) = N[15N](aq) + N2(g) + -add_logk Log_alpha_15N_N2(g)/N2(aq) -1.0 + +[15N]2(g) + [15N]2(g) + N2(g) = 2N[15N](g) + log_k 0.602059991327962396 # log10(4) + +NH2D(g) + NH2D(g) + H2O(l) = NH3(g) + HDO(aq) +## symmetry K?? + -add_logk Log_alpha_D_NH3(g)/H2O(l) -1.0 + +NHD2(g) + NHD2(g) + NH3(g) = 2NH2D(g) + log_k 0.477121254719 # log10(3) + +ND3(g) + ND3(g) + 2NH3(g) = 3NH2D(g) + -logk 1.431363764158 # log10(27) + +NH2T(g) + NH2T(g) + H2O(l) = NH3(g) + HTO(aq) +## symmetry K?? + -add_logk Log_alpha_T_NH3(g)/H2O(l) -1.0 + +NHT2(g) + NHT2(g) + NH3(g) = 2NH2T(g) + log_k 0.477121254719 # log10(3) + +NT3(g) + NT3(g) + 2NH3(g) = 3NH2T(g) + -logk 1.431363764158 # log10(27) + +ND2T(g) + ND2T(g) + NH3(g) = NHD2(g) + NH2T(g) + log_k 0.477121254719 # log10(3) + +NDT2(g) + NDT2(g) + NH3(g) = NH2D(g) + NHT2(g) + log_k 0.477121254719 # log10(3) + +[15N]H3(g) + [15N]H3(g) + NH3(aq) = [15N]H3(aq) + NH3(g) + -add_logk Log_alpha_15N_NH3(g)/NH3(aq) -1.0 + +[15N]H2D(g) + [15N]H2D(g) + NH3(g) = NH2D(g) + [15N]H3(g) + +[15N]HD2(g) + [15N]HD2(g) + NH3(g) = NHD2(g) + [15N]H3(g) + +[15N]D3(g) + [15N]D3(g) + NH3(g) = ND3(g) + [15N]H3(g) + +[15N]H2T(g) + [15N]H2T(g) + NH3(g) = NH2T(g) + [15N]H3(g) + +[15N]HT2(g) + [15N]HT2(g) + NH3(g) = NHT2(g) + [15N]H3(g) + +[15N]T3(g) + [15N]T3(g) + NH3(g) = NT3(g) + [15N]H3(g) + +[15N]D2T(g) + [15N]D2T(g) + NH3(g) = ND2T(g) + [15N]H3(g) + +[15N]DT2(g) + [15N]DT2(g) + NH3(g) = NDT2(g) + [15N]H3(g) diff --git a/isotopes/oldiso.dat b/isotopes/oldiso.dat new file mode 100644 index 00000000..8d1ffbe1 --- /dev/null +++ b/isotopes/oldiso.dat @@ -0,0 +1,3741 @@ +SOLUTION_MASTER_SPECIES +# Required master species +H H3O+ -1. H 1.008 +H(0) H2 0.0 H +H(1) H3O+ -1. 0.0 +E e- 0.0 0.0 0.0 +O H2O 0.0 O 16.00 +O(0) O2 0.0 O +O(-2) H2O 0.0 0.0 +# Other master species +Ca Ca+2 0.0 Ca 40.08 +Mg Mg+2 0.0 Mg 24.312 +Na Na+ 0.0 Na 22.9898 +K K+ 0.0 K 39.102 +Cl Cl- 0.0 Cl 35.453 +# Elements with isotopes +C CO2 0 HCO3 12.0111 +C(4) CO2 0 HCO3 +[13C] [13C]O2 0 13 13 +[13C](4) [13C]O2 0 13 +[14C] [14C]O2 0 14 14 +[14C](4) [14C]O2 0 14 +[18O] H2[18O] 0 18 18 +D D2O 0 2 2 +T HTO 0 3 3 +S SO4-2 0.0 SO4 31.972 +S(6) SO4-2 0.0 SO4 +S(-2) HS- 1.0 S +N NO3- 0.0 N 14.0067 +N(+5) NO3- 0.0 N +N(+3) NO2- 0.0 N +N(0) N2 0.0 N +N(-3) NH4+ 0.0 N + +ISOTOPES +H + -isotope D permil 155.76e-6 # VSMOW (Clark and Fritz, 1997) + -isotope T TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000 + # 1 THO in 10^18 H2O +# -isotope T pCi/L 3.125e-18 # 1e-18/3.2 = T/mol H2O +C + -isotope [13C] permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + # Chang and Li, 1990, Chinese Science Bulletin + -isotope [14C] pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon + # 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000) +C(4) + -isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + # Chang and Li, 1990, Chinese Science Bulletin + -isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon + # 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000) + # 14C calculation + # + # lambda = ln(2)/(5730 yrs * 3.15576e7 sec/yr) + # mole/g carbon = -(dn/dt)/lambda = 0.226 dps / 3.8332476e-12 / 6.022136736e23 + # mole C/g C NBS Oxalic Acid with 13C = -19.3: 0.08325783313 + # mole 14C/mol Modern Carbon mol/g carbon/ (mole C/g C) = 1.175887709e-12 + # +# -isotope [13C](-4) permil 0.0111802 # ? + # ? +O + -isotope [18O] permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) + +ISOTOPE_RATIOS + R(13C)_Calcite [13C] + R(18O)_Calcite [18O] + R(13C)_CO2(g) [13C] + R(18O)_CO2(g) [18O] + R(13C)_CO2(aq) [13C] + R(18O)_CO2(aq) [18O] + R(13C)_HCO3- [13C] + R(D)_HCO3- D + R(18O)_HCO3- [18O] + R(13C)_CO3-2 [13C] + R(18O)_CO3-2 [18O] + R(18O)_H2O(l) [18O] + R(D)_H2O(l) D + R(D)_OH- D + R(18O)_OH- [18O] + R(D)_H3O+ D + R(18O)_H3O+ [18O] + R(18O)_H2O(g) [18O] + R(D)_H2O(g) D + R(D) D + R(T) T + R(18O) [18O] + R(13C) [13C] + R(14C) [14C] + +ISOTOPE_ALPHAS + Alpha_18O_CO2(aq)/CO2(g) Log_alpha_18O_CO2(aq)/CO2(g) + Alpha_13C_CO2(aq)/CO2(g) Log_alpha_13C_CO2(aq)/CO2(g) + Alpha_18O_CO2(aq)/H2O(l) Log_alpha_18O_CO2(aq)/H2O(l) + Alpha_D_H2O(l)/H2O(g) Log_alpha_D_H2O(l)/H2O(g) + Alpha_18O_H2O(l)/H2O(g) Log_alpha_18O_H2O(l)/H2O(g) + Alpha_18O_H3O+/H2O(l) Log_alpha_18O_H3O+/H2O(l) + Alpha_D_H3O+/H2O(l) Log_alpha_D_H3O+/H2O(l) + Alpha_18O_OH-/H2O(l) Log_alpha_18O_OH-/H2O(l) + Alpha_D_OH-/H2O(l) Log_alpha_D_OH-/H2O(l) + Alpha_13C_CO3-2/CO2(aq) Log_alpha_13C_CO3-2/CO2(aq) + Alpha_18O_CO3-2/CO2(aq) Log_alpha_18O_CO3-2/CO2(aq) + Alpha_13C_HCO3-/CO2(aq) Log_alpha_13C_HCO3-/CO2(aq) + Alpha_18O_HCO3-/CO2(aq) Log_alpha_18O_HCO3-/CO2(aq) + Alpha_D_HCO3-/H2O(l) Log_alpha_D_HCO3-/H2O(l) + Alpha_13C_CO2(aq)/Calcite Log_alpha_13C_CO2(aq)/Calcite + Alpha_18O_CO2(aq)/Calcite Log_alpha_18O_CO2(aq)/Calcite + + +NAMED_EXPRESSIONS +# +# H2O fractionation factors +# + Log_alpha_D_H2O(l)/H2O(g) # 1000ln(alpha(25C)) = 76.4 + # 0-100 C + -ln_alpha1000 52.612 0.0 -76.248e3 0.0 24.844e6 + + Log_alpha_T_H2O(l)/H2O(g) # 1000ln(alpha(25C)) = 152.7 + # 0-100 C + -ln_alpha1000 105.224 0.0 -152.496e3 0.0 49.688e6 + + Log_alpha_18O_H2O(l)/H2O(g) # 1000ln(alpha(25C)) = 9.3 + # 0-100 C + -ln_alpha1000 -2.0667 0.0 -0.4156e3 0.0 1.137e6 +# +# OH- fractionation factors +# + Log_alpha_D_OH-/H2O(l) # 1000ln(alpha(25C)) = -1435 + # 13.5 C + -ln_alpha1000 -1435.0 + + Log_alpha_T_OH-/H2O(l) # 1000ln(alpha(25C)) = -2870 + # 13.5 C + -ln_alpha1000 -2870.0 + + Log_alpha_18O_OH-/H2O(l) # 1000ln(alpha(25C)) = -37.8 + # 25 C + -ln_alpha1000 -37.777 +# +# H3O- fractionation factors +# + Log_alpha_D_H3O+/H2O(l) # 1000ln(alpha(25C)) = 40.8 + # 13.5 C + -ln_alpha1000 40.82 + + Log_alpha_T_H3O+/H2O(l) # 1000ln(alpha(25C)) = 81.6 + # 13.5 C + -ln_alpha1000 81.64 + + Log_alpha_18O_H3O+/H2O(l) # 1000ln(alpha(25C)) = 22.9 + # 25 C + -ln_alpha1000 22.86 +# +# CO2 fractionation factors +# + Log_alpha_18O_CO2(aq)/H2O(l) # 1000ln(alpha(25C)) = 41.2 + # 0-100 C + -ln_alpha1000 -21.9285 0.0 19.43596e3 0.0 -0.181115e6 + + Log_alpha_18O_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) = 1.07 + # 0-60 C + -ln_alpha1000 -1.9585 0.0 1.44176e3 0.0 -0.160515e6 + # Fit from Vogel and others, 1970 data in Friedman and O'Neill + + Log_alpha_13C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) = -0.8 + # 0-100 C + -ln_alpha1000 -0.91 0.0 0.0 0.0 0.0063e6 + + Log_alpha_14C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) = -1.7 + # 0-100 C + -ln_alpha1000 -1.82 0.0 0.0 0.0 0.0126e6 +# +# HCO3 fractionation factors +# + Log_alpha_D_HCO3-/H2O(l) + -ln_alpha1000 0.0 + + Log_alpha_T_HCO3-/H2O(l) + -ln_alpha1000 0.0 + + Log_alpha_18O_HCO3-/CO2(aq) + -ln_alpha1000 0.0 + + Log_alpha_13C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 8.7 + # 0-100 C + -ln_alpha1000 -3.63 0.0 0.0 0.0 1.0927e6 + + Log_alpha_14C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 17.3 + # 0-100 C + -ln_alpha1000 -7.26 0.0 0.0 0.0 2.1854e6 +# +# CO3 fractionation factors +# + Log_alpha_18O_CO3-2/CO2(aq) + -ln_alpha1000 0.0 + + Log_alpha_13C_CO3-2/CO2(aq) # 1000ln(alpha(25C)) = 7.2 + # 0-100 C + -ln_alpha1000 -2.49 0.0 0.0 0.0 0.8637e6 + + Log_alpha_14C_CO3-2/CO2(aq) # 1000ln(alpha(25C)) = 14.5 + # 0-100 C + -ln_alpha1000 -4.98 0.0 0.0 0.0 1.7274e6 +# +# CO2-Calcite fractionation factors +# + Log_alpha_18O_CO2(aq)/Calcite # 1000ln(alpha(25C)) = 13.6 + # 0-100 C + -ln_alpha1000 -4.7383 0.0 12.05276e3 0.0 -1.963915e6 + + Log_alpha_13C_CO2(aq)/Calcite # 1000ln(alpha(25C)) = -10.6 + # 0-100 C + -ln_alpha1000 2.72 0.0 0.0 0.0 -1.1877e6 + + Log_alpha_14C_CO2(aq)/Calcite # 1000ln(alpha(25C)) = -21.3 + # 0-100 C + -ln_alpha1000 5.44 0.0 0.0 0.0 -2.3754e6 + + Log_QQ_18O_HCO3_1 + -log_k -.36178e-02 + + Log_QQ_18O_HCO3_2 + -log_k 0.46989 + + Log_QQ_18O_HCO3_3 + -log_k 1.4205 +# +# Selected equilibrium_constants +# + Log_KH_H2O(g) H2O(g) = H2O(l) + log_k 1.51 + delta_h -44.03 kJ + + Log_K_water 2H2O = OH- + H3O+ + log_k -14.000 + delta_h 13.362 kcal + -analytic -283.971 -0.05069842 13323.0 102.24447 -1119669.0 + + Log_KH_CO2(g) CO2(g) = CO2(aq) + log_k -1.468 + delta_h -4.776 kcal + -analytic 108.3865 0.01985076 -6919.53 -40.45154 669365.0 + + Log_K_HCO3- # 2H2O + CO2(aq) = HCO3- + H3O+ + log_k -6.352 + delta_h 2.177 kcal + -analytic -356.3094 -0.06092 21834.37 126.8339 -1684915 + + Log_K_CO3-2 3H2O + CO2(aq) = CO3-2 + 2H3O+ + log_k -16.681 + delta_h 5.738 kcal + -analytic -464.1965 -0.09344813 26986.16 165.75951 -2248628.9 + + Log_K_calcite CaCO3 + 2H3O+ = Ca+2 + 3H2O + CO2 + log_k 8.201 + delta_h -8.035 kcal + -analytic 292.29 0.015455 -24146.841 -94.16451 2248628.9 + +NAMED_EXPRESSIONS +# +# Ion pair log Ks +# + Log_K_CaCO3 + log_k 3.224 + delta_h 3.545 kcal + -analytic -1228.732 -0.299440 35512.75 485.818 + + Log_K_CaHCO3+ +# log_k 11.435 +# delta_h -0.871 kcal +# -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + log_k 1.106 + delta_h 2.69 kcal + -analytic 1209.12 0.31294 -34765.05 -478.782 0 + + Log_K_MgCO3 + log_k 2.98 + delta_h 2.713 kcal + -analytic 0.9910 0.00667 + + Log_K_MgHCO3+ +# log_k 11.399 +# delta_h -2.771 kcal +# -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + log_k 1.07 + delta_h 0.79 kcal + -analytic -59.215 0 2537.455 20.92298 0 + + Log_K_NaCO3- + log_k 1.270 + delta_h 8.910 kcal + + Log_K_NaHCO3 + log_k -0.25 + + Log_K_CaOH+ + log_k -12.780 + + Log_K_MgOH+ + log_k -11.440 + delta_h 15.952 kcal + + Log_K_NaOH + log_k -14.180 + + Log_K_KOH + log_k -14.460 +# +# Ion pair fractionation factors +# + Log_alpha_D_CaHCO3+/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_T_CaHCO3+/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_13C_CaHCO3+/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_14C_CaHCO3+/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_18O_CaHCO3+/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_13C_CaCO3/CO3-2 + -ln_alpha1000 0.0 + + Log_alpha_14C_CaCO3/CO3-2 + -ln_alpha1000 0.0 + + Log_alpha_18O_CaCO3/CO3-2 + -ln_alpha1000 0.0 + + Log_alpha_D_CaOH+/OH- + -ln_alpha1000 0.0 + + Log_alpha_T_CaOH+/OH- + -ln_alpha1000 0.0 + + Log_alpha_18O_CaOH+/OH- + -ln_alpha1000 0.0 + + Log_alpha_D_MgHCO3+/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_T_MgHCO3+/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_13C_MgHCO3+/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_14C_MgHCO3+/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_18O_MgHCO3+/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_13C_MgCO3/CO3-2 + -ln_alpha1000 0.0 + + Log_alpha_14C_MgCO3/CO3-2 + -ln_alpha1000 0.0 + + Log_alpha_18O_MgCO3/CO3-2 + -ln_alpha1000 0.0 + + Log_alpha_D_MgOH+/OH- + -ln_alpha1000 0.0 + + Log_alpha_T_MgOH+/OH- + -ln_alpha1000 0.0 + + Log_alpha_18O_MgOH+/OH- + -ln_alpha1000 0.0 + + Log_alpha_D_NaHCO3/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_T_NaHCO3/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_13C_NaHCO3/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_14C_NaHCO3/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_18O_NaHCO3/HCO3- + -ln_alpha1000 0.0 + + Log_alpha_13C_NaCO3-/CO3-2 + -ln_alpha1000 0.0 + + Log_alpha_14C_NaCO3-/CO3-2 + -ln_alpha1000 0.0 + + Log_alpha_18O_NaCO3-/CO3-2 + -ln_alpha1000 0.0 + + Log_alpha_D_NaOH/OH- + -ln_alpha1000 0.0 + + Log_alpha_T_NaOH/OH- + -ln_alpha1000 0.0 + + Log_alpha_18O_NaOH/OH- + -ln_alpha1000 0.0 + + Log_alpha_D_KOH/OH- + -ln_alpha1000 0.0 + + Log_alpha_T_KOH/OH- + -ln_alpha1000 0.0 + + Log_alpha_18O_KOH/OH- + -ln_alpha1000 0.0 + +SOLUTION_SPECIES +H3O+ = H3O+ + log_k 0.000 + -gamma 9.0000 0.0000 + +e- = e- + log_k 0.000 + +Ca+2 = Ca+2 + log_k 0.000 + -gamma 5.0000 0.1650 + +Mg+2 = Mg+2 + log_k 0.000 + -gamma 5.5000 0.2000 + +Na+ = Na+ + log_k 0.000 + -gamma 4.0000 0.0750 + +K+ = K+ + log_k 0.000 + -gamma 3.5000 0.0150 + +Cl- = Cl- + log_k 0.000 + -gamma 3.5000 0.0150 + +SO4-2 = SO4-2 + log_k 0.000 + -gamma 5.0000 -0.0400 + +NO3- = NO3- + log_k 0.000 + -gamma 3.0000 0.0000 + +H2O = H2O + log_k 0.000 + +6 H2O = O2 + 4 H3O+ + 4 e- + log_k -86.08 + delta_h 134.79 kcal + +2 H3O+ + 2 e- = H2 + 2H2O + log_k -3.15 + delta_h -1.759 kcal + +SOLUTION_SPECIES +Ca+2 + SO4-2 = CaSO4 + log_k 2.300 + delta_h 1.650 kcal + +Ca+2 + HSO4- = CaHSO4+ + log_k 1.08 + +Mg+2 + SO4-2 = MgSO4 + log_k 2.370 + delta_h 4.550 kcal + +Na+ + SO4-2 = NaSO4- + log_k 0.700 + delta_h 1.120 kcal + +K+ + SO4-2 = KSO4- + log_k 0.850 + delta_h 2.250 kcal + -analytical 3.106 0.0 -673.6 + + +SOLUTION_SPECIES + H2O = H2O + log_k 0 + + H2[18O] = H2[18O] + -activity_water + log_k 0 + + CO2 = CO2 + log_k 0 + + [13C]O2 = [13C]O2 + log_k 0 + + D2O = D2O + -activity_water + log_k 0 + + HTO = HTO + -activity_water + log_k 0 + + [14C]O2 = [14C]O2 + log_k 0 + +# Water species + + D2O + H2[18O] = D2[18O] + H2O + log_k 0.0 + -activity_water + + 0.5H2O + 0.5D2O = HDO + log_k 0.301029995663 # log10(2) + -activity_water + + 0.5H2[18O] + 0.5D2[18O] = HD[18O] + log_k 0.301029995663 # log10(2) + -activity_water + + HTO + HDO = DTO + H2O + log_k -0.301029995663 # -log10(2) + -activity_water + + HTO + H2[18O] = HT[18O] + H2O + log_k 0.0 + -activity_water + +# CO2 reactions + + 0.5CO2 + 0.5C[18O]2 = CO[18O] + + log_k 0.301029995663 # log10(2) + + [13C]O2 + C[18O]2 = [13C][18O]2 + CO2 + log_k 0.0 + + 0.5[13C]O2 + 0.5[13C][18O]2 = [13C]O[18O] + log_k 0.301029995663 # log10(2) + + [14C]O2 + C[18O]2 = [14C][18O]2 + CO2 + log_k 0.0 + + 0.5[14C]O2 + 0.5[14C][18O]2 = [14C]O[18O] + log_k 0.301029995663 # log10(2) + + CO2 + 2H2[18O] = C[18O]2 + 2H2O + -add_logk Log_alpha_18O_CO2(aq)/H2O(l) 2.0 + +# Hydroxide + + 2H2O = OH- + H3O+ + -add_logk Log_K_water 1.0 + -gamma 3.5000 0.0000 + + H2O + HDO = OD- + H3O+ + log_k -0.301029995663 # -log10(2) + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_D_OH-/H2O(l) 1.0 + -gamma 3.5000 0.0000 + + H2O + H2[18O] = [18O]H- + H3O+ + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_18O_OH-/H2O(l) 1.0 + -gamma 3.5000 0.0000 + + H2O + HD[18O] = [18O]D- + H3O+ + log_k -0.301029995663 # -log10(2) + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_18O_OH-/H2O(l) 1.0 + -add_logk Log_alpha_D_OH-/H2O(l) 1.0 + -gamma 3.5000 0.0000 + + H2O + HTO = OT- + H3O+ + log_k -0.301029995663 # -log10(2) + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_T_OH-/H2O(l) 1.0 + -gamma 3.5000 0.0000 + + H2O + HT[18O] = [18O]T- + H3O+ + log_k -0.301029995663 # -log10(2) + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_18O_OH-/H2O(l) 1.0 + -add_logk Log_alpha_T_OH-/H2O(l) 1.0 + -gamma 3.5000 0.0000 + +# Hydronium + + H2O + HDO = H2DO+ + OH- + log_k 0.176091259055 # log10(1.5) + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_D_H3O+/H2O(l) 1.0 + -gamma 9.0000 0.0000 + + H2O + D2O = HD2O+ + OH- + log_k 0.477121254719 # log10(3) + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_D_H3O+/H2O(l) 2.0 + -gamma 9.0000 0.0000 + + 3HDO = D3O+ + OH- + H2O + log_k -0.903089986991 # -3*log10(2) + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_D_H3O+/H2O(l) 3.0 + -gamma 9.0000 0.0000 + + H2O + H2[18O] = H3[18O]+ + OH- + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_18O_H3O+/H2O(l) 1.0 + -gamma 9.0000 0.0000 + + HD[18O] + H2O = H2D[18O]+ + OH- + log_k 0.176091259055 # log10(1.5) + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_18O_H3O+/H2O(l) 1.0 + -add_logk Log_alpha_D_H3O+/H2O(l) 1.0 + -gamma 9.0000 0.0000 + + D2[18O] + H2O = HD2[18O]+ + OH- + log_k 0.477121254719 # log10(3) + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_18O_H3O+/H2O(l) 1.0 + -add_logk Log_alpha_D_H3O+/H2O(l) 2.0 + -gamma 9.0000 0.0000 + + H2[18O] + 3HDO = D3[18O]+ + OH- + 2H2O + log_k -0.903089986991 # -3*log10(2) + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_18O_H3O+/H2O(l) 1.0 + -add_logk Log_alpha_D_H3O+/H2O(l) 3.0 + -gamma 9.0000 0.0000 + + H2O + HTO = H2TO+ + OH- + log_k 0.176091259055 # log10(1.5) + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_T_H3O+/H2O(l) 1.0 + -gamma 9.0000 0.0000 + + HT[18O] + H2O = H2T[18O]+ + OH- + log_k 0.176091259055 # log10(1.5) + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_18O_H3O+/H2O(l) 1.0 + -add_logk Log_alpha_T_H3O+/H2O(l) 1.0 + -gamma 9.0000 0.0000 + + DTO + H2O = HDTO+ + OH- + log_k -0.124939 # log10(0.75) + -add_logk Log_K_water 1.0 + -add_logk Log_alpha_D_H3O+/H2O(l) 1.0 + -add_logk Log_alpha_T_H3O+/H2O(l) 1.0 + -gamma 9.0000 0.0000 + +# HCO3- species + + CO2 + 2H2O = HCO3- + H3O+ + -add_logk Log_K_HCO3- 1.0 + + CO[18O] + 2H2O = HCO2[18O]- + H3O+ + -log_k 0.176091259055 # log10(1.5) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 1.0 + -add_logk Log_QQ_18O_HCO3_1 1.0 + + C[18O]2 + 2H2O = HCO[18O]2- + H3O+ + -log_k 0.477121254719 # log10(3) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 2.0 + -add_logk Log_QQ_18O_HCO3_2 1.0 + + 2H2O + 3CO[18O] = HC[18O]3- + H3O+ + 2CO2 + -log_k -0.903089986991 # -3*log10(2) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 3.0 + -add_logk Log_QQ_18O_HCO3_3 1.0 + + [13C]O2 + 2H2O = H[13C]O3- + H3O+ + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0 + + [13C]O[18O] + 2H2O = H[13C]O2[18O]- + H3O+ + -log_k 0.176091259055 # log10(1.5) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 1.0 + -add_logk Log_QQ_18O_HCO3_1 1.0 + + [13C][18O]2 + 2H2O = H[13C]O[18O]2- + H3O+ + -log_k 0.477121254719 # log10(3) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 2.0 + -add_logk Log_QQ_18O_HCO3_2 1.0 + + 2H2O + 3CO[18O] + [13C]O2 = H[13C][18O]3- + H3O+ + 3CO2 + -log_k -0.903089986991 # -3*log10(2) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 3.0 + -add_logk Log_QQ_18O_HCO3_3 1.0 + + [14C]O2 + 2H2O = H[14C]O3- + H3O+ + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0 + + [14C]O[18O] + 2H2O = H[14C]O2[18O]- + H3O+ + -log_k 0.176091259055 # log10(1.5) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 1.0 + -add_logk Log_QQ_18O_HCO3_1 1.0 + + [14C][18O]2 + 2H2O = H[14C]O[18O]2- + H3O+ + -log_k 0.477121254719 # log10(3) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 2.0 + -add_logk Log_QQ_18O_HCO3_2 1.0 + + 2H2O + 3CO[18O] + [14C]O2 = H[14C][18O]3- + H3O+ + 3CO2 + -log_k -0.903089986991 # -3*log10(2) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 3.0 + -add_logk Log_QQ_18O_HCO3_3 1.0 + + CO2 + H2O + HDO = DCO3- + H3O+ + -log_k -0.301029995663 # -log10(2) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 + + CO[18O] + H2O + HDO = DCO2[18O]- + H3O+ + -log_k -0.124938736682 # log10(0.75) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 1.0 + -add_logk Log_QQ_18O_HCO3_1 1.0 + + C[18O]2 + H2O + HDO = DCO[18O]2- + H3O+ + -log_k 0.176091259055 # log10(1.5) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 2.0 + -add_logk Log_QQ_18O_HCO3_2 1.0 + + H2O + HDO + 3CO[18O] = DC[18O]3- + H3O+ + 2CO2 + -log_k -1.204119982655 # -4*log10(2) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 3.0 + -add_logk Log_QQ_18O_HCO3_3 1.0 + + [13C]O2 + H2O + HDO = D[13C]O3- + H3O+ + -log_k -0.301029995663 # -log10(2) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 + -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0 + + [13C]O[18O] + H2O + HDO = D[13C]O2[18O]- + H3O+ + -log_k -0.124938736682 # log10(0.75) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 + -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 1.0 + -add_logk Log_QQ_18O_HCO3_1 1.0 + + [13C][18O]2 + H2O + HDO = D[13C]O[18O]2- + H3O+ + -log_k 0.176091259055 # log10(1.5) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 + -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 2.0 + -add_logk Log_QQ_18O_HCO3_2 1.0 + + H2O + HDO + 3CO[18O] + [13C]O2 = D[13C][18O]3- + H3O+ + 3CO2 + -log_k -1.204119982655 # -4*log10(2) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 + -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 3.0 + -add_logk Log_QQ_18O_HCO3_3 1.0 + + [14C]O2 + H2O + HDO = D[14C]O3- + H3O+ + -log_k -0.301029995663 # -log10(2) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 + -add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0 + + [14C]O[18O] + H2O + HDO = D[14C]O2[18O]- + H3O+ + -log_k -0.124938736682 # log10(0.75) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 + -add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 1.0 + -add_logk Log_QQ_18O_HCO3_1 1.0 + + [14C][18O]2 + H2O + HDO = D[14C]O[18O]2- + H3O+ + -log_k 0.176091259055 # log10(1.5) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 + -add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 2.0 + -add_logk Log_QQ_18O_HCO3_2 1.0 + + H2O + HDO + 3CO[18O] + [14C]O2 = D[14C][18O]3- + H3O+ + 3CO2 + -log_k -1.204119982655 # -4*log10(2) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 + -add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 3.0 + -add_logk Log_QQ_18O_HCO3_3 1.0 + + CO2 + H2O + HTO = TCO3- + H3O+ + -log_k -0.301029995663 # -log10(2) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_T_HCO3-/H2O(l) 1.0 + + CO[18O] + H2O + HTO = TCO2[18O]- + H3O+ + -log_k -0.124938736682 # log10(0.75) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_T_HCO3-/H2O(l) 1.0 + -add_logk Log_alpha_18O_HCO3-/CO2(aq) 1.0 + -add_logk Log_QQ_18O_HCO3_1 1.0 + + [13C]O2 + H2O + HTO = T[13C]O3- + H3O+ + -log_k -0.301029995663 # -log10(2) + -add_logk Log_K_HCO3- 1.0 + -add_logk Log_alpha_T_HCO3-/H2O(l) 1.0 + -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0 + +# CO3-2 species + + CO2 + 3H2O = CO3-2 + 2H3O+ + -add_logk Log_K_CO3-2 1.0 + + CO[18O] + 3H2O = CO2[18O]-2 + 2H3O+ + log_k 0.176091259055 # log10(1.5) + -add_logk Log_K_CO3-2 1.0 + -add_logk Log_alpha_18O_CO3-2/CO2(aq) 1.0 + + C[18O]2 + 3H2O = CO[18O]2-2 + 2H3O+ + log_k 0.477121254719 # log10(3) + -add_logk Log_K_CO3-2 1.0 + -add_logk Log_alpha_18O_CO3-2/CO2(aq) 2.0 + + 3CO[18O] + 3H2O = C[18O]3-2 + 2H3O+ + 2CO2 + log_k -0.903089986991 # -3*log10(2) + -add_logk Log_K_CO3-2 1.0 + -add_logk Log_alpha_18O_CO3-2/CO2(aq) 3.0 + + [13C]O2 + 3H2O = [13C]O3-2 + 2H3O+ + -add_logk Log_K_CO3-2 1.0 + -add_logk Log_alpha_13C_CO3-2/CO2(aq) 1.0 + + [13C]O[18O] + 3H2O = [13C]O2[18O]-2 + 2H3O+ + log_k 0.176091259055 # log10(1.5) + -add_logk Log_K_CO3-2 1.0 + -add_logk Log_alpha_13C_CO3-2/CO2(aq) 1.0 + -add_logk Log_alpha_18O_CO3-2/CO2(aq) 1.0 + + [13C][18O]2 + 3H2O = [13C]O[18O]2-2 + 2H3O+ + log_k 0.477121254719 # log10(3) + -add_logk Log_K_CO3-2 1.0 + -add_logk Log_alpha_13C_CO3-2/CO2(aq) 1.0 + -add_logk Log_alpha_18O_CO3-2/CO2(aq) 2.0 + + 3H2O + 3CO[18O] + [13C]O2 = [13C][18O]3-2 + 2H3O+ + 3CO2 + log_k -0.903089986991 # -3*log10(2) + -add_logk Log_K_CO3-2 1.0 + -add_logk Log_alpha_13C_CO3-2/CO2(aq) 1.0 + -add_logk Log_alpha_18O_CO3-2/CO2(aq) 3.0 + + [14C]O2 + 3H2O = [14C]O3-2 + 2H3O+ + -add_logk Log_K_CO3-2 1.0 + -add_logk Log_alpha_14C_CO3-2/CO2(aq) 1.0 + + [14C]O[18O] + 3H2O = [14C]O2[18O]-2 + 2H3O+ + log_k 0.176091259055 # log10(1.5) + -add_logk Log_K_CO3-2 1.0 + -add_logk Log_alpha_14C_CO3-2/CO2(aq) 1.0 + -add_logk Log_alpha_18O_CO3-2/CO2(aq) 1.0 + + [14C][18O]2 + 3H2O = [14C]O[18O]2-2 + 2H3O+ + log_k 0.477121254719 # log10(3) + -add_logk Log_K_CO3-2 1.0 + -add_logk Log_alpha_14C_CO3-2/CO2(aq) 1.0 + -add_logk Log_alpha_18O_CO3-2/CO2(aq) 2.0 + + 3H2O + 3CO[18O] + [14C]O2 = [14C][18O]3-2 + 2H3O+ + 3CO2 + log_k -0.903089986991 # -3*log10(2) + -add_logk Log_K_CO3-2 1.0 + -add_logk Log_alpha_14C_CO3-2/CO2(aq) 1.0 + -add_logk Log_alpha_18O_CO3-2/CO2(aq) 3.0 + +PHASES + +# Water gas-liquid + +H2O(g) + H2O = H2O + -add_logk Log_KH_H2O(g) 1.0 + +HDO(g) + HDO = HDO + -add_logk Log_KH_H2O(g) 1.0 + -add_logk Log_alpha_D_H2O(l)/H2O(g) 1.0 + +D2O(g) + D2O = D2O + -add_logk Log_KH_H2O(g) 1.0 + -add_logk Log_alpha_D_H2O(l)/H2O(g) 2.0 + +H2[18O](g) + H2[18O] = H2[18O] + -add_logk Log_KH_H2O(g) 1.0 + -add_logk Log_alpha_18O_H2O(l)/H2O(g) 1.0 + +HD[18O](g) + HD[18O] = HD[18O] + -add_logk Log_KH_H2O(g) 1.0 + -add_logk Log_alpha_18O_H2O(l)/H2O(g) 1.0 + -add_logk Log_alpha_D_H2O(l)/H2O(g) 1.0 + +D2[18O](g) + D2[18O] = D2[18O] + -add_logk Log_KH_H2O(g) 1.0 + -add_logk Log_alpha_18O_H2O(l)/H2O(g) 1.0 + -add_logk Log_alpha_D_H2O(l)/H2O(g) 2.0 + +HTO(g) + HTO = HTO + -add_logk Log_KH_H2O(g) 1.0 + -add_logk Log_alpha_T_H2O(l)/H2O(g) 1.0 + +HT[18O](g) + HT[18O] = HT[18O] + -add_logk Log_KH_H2O(g) 1.0 + -add_logk Log_alpha_18O_H2O(l)/H2O(g) 1.0 + -add_logk Log_alpha_T_H2O(l)/H2O(g) 1.0 + +DTO(g) + DTO = DTO + -add_logk Log_KH_H2O(g) 1.0 + -add_logk Log_alpha_D_H2O(l)/H2O(g) 1.0 + -add_logk Log_alpha_T_H2O(l)/H2O(g) 1.0 + +# CO2 + +CO2(g) + CO2 = CO2 + -add_logk Log_KH_CO2(g) 1.0 + +CO[18O](g) + CO[18O] = CO[18O] + -add_logk Log_KH_CO2(g) 1.0 + -add_logk Log_alpha_18O_CO2(aq)/CO2(g) 1.0 + +C[18O]2(g) + C[18O]2 = C[18O]2 + -add_logk Log_KH_CO2(g) 1.0 + -add_logk Log_alpha_18O_CO2(aq)/CO2(g) 2.0 + +[13C]O2(g) + [13C]O2 = [13C]O2 + -add_logk Log_KH_CO2(g) 1.0 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) 1.0 + +[13C]O[18O](g) + [13C]O[18O] = [13C]O[18O] + -add_logk Log_KH_CO2(g) 1.0 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) 1.0 + -add_logk Log_alpha_18O_CO2(aq)/CO2(g) 1.0 + +[13C][18O]2(g) + [13C][18O]2 = [13C][18O]2 + -add_logk Log_KH_CO2(g) 1.0 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) 1.0 + -add_logk Log_alpha_18O_CO2(aq)/CO2(g) 2.0 + +[14C]O2(g) + [14C]O2 = [14C]O2 + -add_logk Log_KH_CO2(g) 1.0 + -add_logk Log_alpha_14C_CO2(aq)/CO2(g) 1.0 + +[14C]O[18O](g) + [14C]O[18O] = [14C]O[18O] + -add_logk Log_KH_CO2(g) 1.0 + -add_logk Log_alpha_14C_CO2(aq)/CO2(g) 1.0 + -add_logk Log_alpha_18O_CO2(aq)/CO2(g) 1.0 + +[14C][18O]2(g) + [14C][18O]2 = [14C][18O]2 + -add_logk Log_KH_CO2(g) 1.0 + -add_logk Log_alpha_14C_CO2(aq)/CO2(g) 1.0 + -add_logk Log_alpha_18O_CO2(aq)/CO2(g) 2.0 + +# Calcite + +Calcite + CaCO3 + 2H3O+ = Ca+2 + CO2 + 3H2O + -add_logk Log_K_calcite 1.0 + +CaCO2[18O] + CaCO2[18O] + 2H3O+ = Ca+2 + 3H2O + CO[18O] + log_k -0.176091259055 # -log10(1.5) + -add_logk Log_K_calcite 1.0 + -add_logk Log_alpha_18O_CO2(aq)/Calcite 1.0 + +CaCO[18O]2 + CaCO[18O]2 + 2H3O+ = Ca+2 + 3H2O + C[18O]2 + log_k -0.477121254719 # -log10(3) + -add_logk Log_K_calcite 1.0 + -add_logk Log_alpha_18O_CO2(aq)/Calcite 2.0 + +CaC[18O]3 + CaC[18O]3 + 2CO2 + 2H3O+ = Ca+2 + 3H2O + 3CO[18O] + log_k 0.903089986991 # 3*log10(2) + -add_logk Log_K_calcite 1.0 + -add_logk Log_alpha_18O_CO2(aq)/Calcite 3.0 + +Ca[13C]O3 + Ca[13C]O3 + 2H3O+ = Ca+2 + 3H2O + [13C]O2 + -add_logk Log_K_calcite 1.0 + -add_logk Log_alpha_13C_CO2(aq)/Calcite 1.0 + +Ca[13C]O2[18O] + Ca[13C]O2[18O] + 2H3O+ = Ca+2 + 3H2O + [13C]O[18O] + log_k -0.176091259055 # -log10(1.5) + -add_logk Log_K_calcite 1.0 + -add_logk Log_alpha_13C_CO2(aq)/Calcite 1.0 + -add_logk Log_alpha_18O_CO2(aq)/Calcite 1.0 + +Ca[13C]O[18O]2 + Ca[13C]O[18O]2 + 2H3O+ = Ca+2 + 3H2O + [13C][18O]2 + log_k -0.477121254719 # -log10(3) + -add_logk Log_K_calcite 1.0 + -add_logk Log_alpha_13C_CO2(aq)/Calcite 1.0 + -add_logk Log_alpha_18O_CO2(aq)/Calcite 2.0 + +Ca[13C][18O]3 + Ca[13C][18O]3 + 3CO2 + 2H3O+ = Ca+2 + 3H2O + 3CO[18O] + [13C]O2 + log_k 0.903089986991 # 3*log10(2) + -add_logk Log_K_calcite 1.0 + -add_logk Log_alpha_13C_CO2(aq)/Calcite 1.0 + -add_logk Log_alpha_18O_CO2(aq)/Calcite 3.0 + +Ca[14C]O3 + Ca[14C]O3 + 2H3O+ = Ca+2 + 3H2O + [14C]O2 + -add_logk Log_K_calcite 1.0 + -add_logk Log_alpha_14C_CO2(aq)/Calcite 1.0 + +Ca[14C]O2[18O] + Ca[14C]O2[18O] + 2H3O+ = Ca+2 + 3H2O + [14C]O[18O] + log_k -0.176091259055 # -log10(1.5) + -add_logk Log_K_calcite 1.0 + -add_logk Log_alpha_14C_CO2(aq)/Calcite 1.0 + -add_logk Log_alpha_18O_CO2(aq)/Calcite 1.0 + +Ca[14C]O[18O]2 + Ca[14C]O[18O]2 + 2H3O+ = Ca+2 + 3H2O + [14C][18O]2 + log_k -0.477121254719 # -log10(3) + -add_logk Log_K_calcite 1.0 + -add_logk Log_alpha_14C_CO2(aq)/Calcite 1.0 + -add_logk Log_alpha_18O_CO2(aq)/Calcite 2.0 + +Ca[14C][18O]3 + Ca[14C][18O]3 + 3CO2 + 2H3O+ = Ca+2 + 3H2O + 3CO[18O] + [14C]O2 + log_k 0.903089986991 # 3*log10(2) + -add_logk Log_K_calcite 1.0 + -add_logk Log_alpha_14C_CO2(aq)/Calcite 1.0 + -add_logk Log_alpha_18O_CO2(aq)/Calcite 3.0 + +SOLUTION_SPECIES + +Ca+2 + HCO3- = CaHCO3+ + -add_logk Log_K_CaHCO3+ + -gamma 5.4000 0.0000 + +Ca+2 + HCO2[18O]- = CaHCO2[18O]+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 1 + -gamma 5.4000 0.0000 + +Ca+2 + HCO[18O]2- = CaHCO[18O]2+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 2 + -gamma 5.4000 0.0000 + +Ca+2 + HC[18O]3- = CaHC[18O]3+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 3 + -gamma 5.4000 0.0000 + +Ca+2 + H[13C]O3- = CaH[13C]O3+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1 + -gamma 5.4000 0.0000 + +Ca+2 + H[13C]O2[18O]- = CaH[13C]O2[18O]+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 1 + -gamma 5.4000 0.0000 + +Ca+2 + H[13C]O[18O]2- = CaH[13C]O[18O]2+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 2 + -gamma 5.4000 0.0000 + +Ca+2 + H[13C][18O]3- = CaH[13C][18O]3+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 3 + -gamma 5.4000 0.0000 + +Ca+2 + H[14C]O3- = CaH[14C]O3+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1 + -gamma 5.4000 0.0000 + +Ca+2 + H[14C]O2[18O]- = CaH[14C]O2[18O]+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 1 + -gamma 5.4000 0.0000 + +Ca+2 + H[14C]O[18O]2- = CaH[14C]O[18O]2+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 2 + -gamma 5.4000 0.0000 + +Ca+2 + H[14C][18O]3- = CaH[14C][18O]3+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 3 + -gamma 5.4000 0.0000 + +Ca+2 + DCO3- = CaDCO3+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_D_CaHCO3+/HCO3- 1 + -gamma 5.4000 0.0000 + +Ca+2 + DCO2[18O]- = CaDCO2[18O]+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_D_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 1 + -gamma 5.4000 0.0000 + +Ca+2 + DCO[18O]2- = CaDCO[18O]2+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_D_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 2 + -gamma 5.4000 0.0000 + +Ca+2 + DC[18O]3- = CaDC[18O]3+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_D_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 3 + -gamma 5.4000 0.0000 + +Ca+2 + D[13C]O3- = CaD[13C]O3+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_D_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1 + -gamma 5.4000 0.0000 + +Ca+2 + D[13C]O2[18O]- = CaD[13C]O2[18O]+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_D_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 1 + -gamma 5.4000 0.0000 + +Ca+2 + D[13C]O[18O]2- = CaD[13C]O[18O]2+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_D_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 2 + -gamma 5.4000 0.0000 + +Ca+2 + D[13C][18O]3- = CaD[13C][18O]3+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_D_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 3 + -gamma 5.4000 0.0000 + +Ca+2 + D[14C]O3- = CaD[14C]O3+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_D_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1 + -gamma 5.4000 0.0000 + +Ca+2 + D[14C]O2[18O]- = CaD[14C]O2[18O]+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_D_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 1 + -gamma 5.4000 0.0000 + +Ca+2 + D[14C]O[18O]2- = CaD[14C]O[18O]2+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_D_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 2 + -gamma 5.4000 0.0000 + +Ca+2 + D[14C][18O]3- = CaD[14C][18O]3+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_D_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 3 + -gamma 5.4000 0.0000 + +Ca+2 + TCO3- = CaTCO3+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_T_CaHCO3+/HCO3- 1 + -gamma 5.4000 0.0000 + +Ca+2 + TCO2[18O]- = CaTCO2[18O]+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_T_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_CaHCO3+/HCO3- 1 + -gamma 5.4000 0.0000 + +#Ca+2 + TCO[18O]2- = CaTCO[18O]2+ +# -add_logk Log_K_CaHCO3+ +# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 2 +# -gamma 5.4000 0.0000 + +#Ca+2 + TC[18O]3- = CaTC[18O]3+ +# -add_logk Log_K_CaHCO3+ +# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 3 +# -gamma 5.4000 0.0000 + +Ca+2 + T[13C]O3- = CaT[13C]O3+ + -add_logk Log_K_CaHCO3+ + -add_logk Log_alpha_T_CaHCO3+/HCO3- 1 + -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1 + -gamma 5.4000 0.0000 + +#Ca+2 + T[13C]O2[18O]- = CaT[13C]O2[18O]+ +# -add_logk Log_K_CaHCO3+ +# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 1 +# -gamma 5.4000 0.0000 + +#Ca+2 + T[13C]O[18O]2- = CaT[13C]O[18O]2+ +# -add_logk Log_K_CaHCO3+ +# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 2 +# -gamma 5.4000 0.0000 + +#Ca+2 + T[13C][18O]3- = CaT[13C][18O]3+ +# -add_logk Log_K_CaHCO3+ +# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_13C_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 3 +# -gamma 5.4000 0.0000 + +#Ca+2 + T[14C]O3- = CaT[14C]O3+ +# -add_logk Log_K_CaHCO3+ +# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1 +# -gamma 5.4000 0.0000 + +#Ca+2 + T[14C]O2[18O]- = CaT[14C]O2[18O]+ +# -add_logk Log_K_CaHCO3+ +# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 1 +# -gamma 5.4000 0.0000 + +#Ca+2 + T[14C]O[18O]2- = CaT[14C]O[18O]2+ +# -add_logk Log_K_CaHCO3+ +# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 2 +# -gamma 5.4000 0.0000 + +#Ca+2 + T[14C][18O]3- = CaT[14C][18O]3+ +# -add_logk Log_K_CaHCO3+ +# -add_logk Log_alpha_T_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_14C_CaHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_CaHCO3+/HCO3- 3 +# -gamma 5.4000 0.0000 + +Mg+2 + HCO3- = MgHCO3+ + -add_logk Log_K_MgHCO3+ + +Mg+2 + HCO2[18O]- = MgHCO2[18O]+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 1 + +Mg+2 + HCO[18O]2- = MgHCO[18O]2+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 2 + +Mg+2 + HC[18O]3- = MgHC[18O]3+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 3 + +Mg+2 + H[13C]O3- = MgH[13C]O3+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1 + +Mg+2 + H[13C]O2[18O]- = MgH[13C]O2[18O]+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 1 + +Mg+2 + H[13C]O[18O]2- = MgH[13C]O[18O]2+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 2 + +Mg+2 + H[13C][18O]3- = MgH[13C][18O]3+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 3 + +Mg+2 + H[14C]O3- = MgH[14C]O3+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1 + +Mg+2 + H[14C]O2[18O]- = MgH[14C]O2[18O]+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 1 + +Mg+2 + H[14C]O[18O]2- = MgH[14C]O[18O]2+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 2 + +Mg+2 + H[14C][18O]3- = MgH[14C][18O]3+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 3 + +Mg+2 + DCO3- = MgDCO3+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_D_MgHCO3+/HCO3- 1 + +Mg+2 + DCO2[18O]- = MgDCO2[18O]+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_D_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 1 + +Mg+2 + DCO[18O]2- = MgDCO[18O]2+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_D_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 2 + +Mg+2 + DC[18O]3- = MgDC[18O]3+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_D_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 3 + +Mg+2 + D[13C]O3- = MgD[13C]O3+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_D_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1 + +Mg+2 + D[13C]O2[18O]- = MgD[13C]O2[18O]+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_D_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 1 + +Mg+2 + D[13C]O[18O]2- = MgD[13C]O[18O]2+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_D_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 2 + +Mg+2 + D[13C][18O]3- = MgD[13C][18O]3+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_D_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 3 + +Mg+2 + D[14C]O3- = MgD[14C]O3+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_D_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1 + +Mg+2 + D[14C]O2[18O]- = MgD[14C]O2[18O]+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_D_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 1 + +Mg+2 + D[14C]O[18O]2- = MgD[14C]O[18O]2+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_D_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 2 + +Mg+2 + D[14C][18O]3- = MgD[14C][18O]3+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_D_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 3 + +Mg+2 + TCO3- = MgTCO3+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_T_MgHCO3+/HCO3- 1 + +Mg+2 + TCO2[18O]- = MgTCO2[18O]+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_T_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_18O_MgHCO3+/HCO3- 1 + +#Mg+2 + TCO[18O]2- = MgTCO[18O]2+ +# -add_logk Log_K_MgHCO3+ +# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 2 + +#Mg+2 + TC[18O]3- = MgTC[18O]3+ +# -add_logk Log_K_MgHCO3+ +# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 3 + +Mg+2 + T[13C]O3- = MgT[13C]O3+ + -add_logk Log_K_MgHCO3+ + -add_logk Log_alpha_T_MgHCO3+/HCO3- 1 + -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1 + +#Mg+2 + T[13C]O2[18O]- = MgT[13C]O2[18O]+ +# -add_logk Log_K_MgHCO3+ +# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 1 + +#Mg+2 + T[13C]O[18O]2- = MgT[13C]O[18O]2+ +# -add_logk Log_K_MgHCO3+ +# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 2 + +#Mg+2 + T[13C][18O]3- = MgT[13C][18O]3+ +# -add_logk Log_K_MgHCO3+ +# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_13C_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 3 + +#Mg+2 + T[14C]O3- = MgT[14C]O3+ +# -add_logk Log_K_MgHCO3+ +# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1 + +#Mg+2 + T[14C]O2[18O]- = MgT[14C]O2[18O]+ +# -add_logk Log_K_MgHCO3+ +# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 1 + +#Mg+2 + T[14C]O[18O]2- = MgT[14C]O[18O]2+ +# -add_logk Log_K_MgHCO3+ +# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 2 + +#Mg+2 + T[14C][18O]3- = MgT[14C][18O]3+ +# -add_logk Log_K_MgHCO3+ +# -add_logk Log_alpha_T_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_14C_MgHCO3+/HCO3- 1 +# -add_logk Log_alpha_18O_MgHCO3+/HCO3- 3 + +Na+ + HCO3- = NaHCO3 + -add_logk Log_K_NaHCO3 + +Na+ + HCO2[18O]- = NaHCO2[18O] + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 1 + +Na+ + HCO[18O]2- = NaHCO[18O]2 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 2 + +Na+ + HC[18O]3- = NaHC[18O]3 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 3 + +Na+ + H[13C]O3- = NaH[13C]O3 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_13C_NaHCO3/HCO3- 1 + +Na+ + H[13C]O2[18O]- = NaH[13C]O2[18O] + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_13C_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 1 + +Na+ + H[13C]O[18O]2- = NaH[13C]O[18O]2 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_13C_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 2 + +Na+ + H[13C][18O]3- = NaH[13C][18O]3 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_13C_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 3 + +Na+ + H[14C]O3- = NaH[14C]O3 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_14C_NaHCO3/HCO3- 1 + +Na+ + H[14C]O2[18O]- = NaH[14C]O2[18O] + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_14C_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 1 + +Na+ + H[14C]O[18O]2- = NaH[14C]O[18O]2 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_14C_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 2 + +Na+ + H[14C][18O]3- = NaH[14C][18O]3 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_14C_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 3 + +Na+ + DCO3- = NaDCO3 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_D_NaHCO3/HCO3- 1 + +Na+ + DCO2[18O]- = NaDCO2[18O] + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_D_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 1 + +Na+ + DCO[18O]2- = NaDCO[18O]2 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_D_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 2 + +Na+ + DC[18O]3- = NaDC[18O]3 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_D_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 3 + +Na+ + D[13C]O3- = NaD[13C]O3 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_D_NaHCO3/HCO3- 1 + -add_logk Log_alpha_13C_NaHCO3/HCO3- 1 + +Na+ + D[13C]O2[18O]- = NaD[13C]O2[18O] + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_D_NaHCO3/HCO3- 1 + -add_logk Log_alpha_13C_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 1 + +Na+ + D[13C]O[18O]2- = NaD[13C]O[18O]2 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_D_NaHCO3/HCO3- 1 + -add_logk Log_alpha_13C_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 2 + +Na+ + D[13C][18O]3- = NaD[13C][18O]3 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_D_NaHCO3/HCO3- 1 + -add_logk Log_alpha_13C_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 3 + +Na+ + D[14C]O3- = NaD[14C]O3 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_D_NaHCO3/HCO3- 1 + -add_logk Log_alpha_14C_NaHCO3/HCO3- 1 + +Na+ + D[14C]O2[18O]- = NaD[14C]O2[18O] + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_D_NaHCO3/HCO3- 1 + -add_logk Log_alpha_14C_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 1 + +Na+ + D[14C]O[18O]2- = NaD[14C]O[18O]2 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_D_NaHCO3/HCO3- 1 + -add_logk Log_alpha_14C_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 2 + +Na+ + D[14C][18O]3- = NaD[14C][18O]3 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_D_NaHCO3/HCO3- 1 + -add_logk Log_alpha_14C_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 3 + +Na+ + TCO3- = NaTCO3 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_T_NaHCO3/HCO3- 1 + +Na+ + TCO2[18O]- = NaTCO2[18O] + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_T_NaHCO3/HCO3- 1 + -add_logk Log_alpha_18O_NaHCO3/HCO3- 1 + +#Na+ + TCO[18O]2- = NaTCO[18O]2 +# -add_logk Log_K_NaHCO3 +# -add_logk Log_alpha_T_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_18O_NaHCO3/HCO3- 2 + +#Na+ + TC[18O]3- = NaTC[18O]3 +# -add_logk Log_K_NaHCO3 +# -add_logk Log_alpha_T_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_18O_NaHCO3/HCO3- 3 + +Na+ + T[13C]O3- = NaT[13C]O3 + -add_logk Log_K_NaHCO3 + -add_logk Log_alpha_T_NaHCO3/HCO3- 1 + -add_logk Log_alpha_13C_NaHCO3/HCO3- 1 + +#Na+ + T[13C]O2[18O]- = NaT[13C]O2[18O] +# -add_logk Log_K_NaHCO3 +# -add_logk Log_alpha_T_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_13C_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_18O_NaHCO3/HCO3- 1 + +#Na+ + T[13C]O[18O]2- = NaT[13C]O[18O]2 +# -add_logk Log_K_NaHCO3 +# -add_logk Log_alpha_T_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_13C_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_18O_NaHCO3/HCO3- 2 + +#Na+ + T[13C][18O]3- = NaT[13C][18O]3 +# -add_logk Log_K_NaHCO3 +# -add_logk Log_alpha_T_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_13C_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_18O_NaHCO3/HCO3- 3 + +#Na+ + T[14C]O3- = NaT[14C]O3 +# -add_logk Log_K_NaHCO3 +# -add_logk Log_alpha_T_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_14C_NaHCO3/HCO3- 1 + +#Na+ + T[14C]O2[18O]- = NaT[14C]O2[18O] +# -add_logk Log_K_NaHCO3 +# -add_logk Log_alpha_T_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_14C_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_18O_NaHCO3/HCO3- 1 + +#Na+ + T[14C]O[18O]2- = NaT[14C]O[18O]2 +# -add_logk Log_K_NaHCO3 +# -add_logk Log_alpha_T_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_14C_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_18O_NaHCO3/HCO3- 2 + +#Na+ + T[14C][18O]3- = NaT[14C][18O]3 +# -add_logk Log_K_NaHCO3 +# -add_logk Log_alpha_T_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_14C_NaHCO3/HCO3- 1 +# -add_logk Log_alpha_18O_NaHCO3/HCO3- 3 + +Ca+2 + CO3-2 = CaCO3 + -add_logk Log_K_CaCO3 + +Ca+2 + CO2[18O]-2 = CaCO2[18O] + -add_logk Log_K_CaCO3 + -add_logk Log_alpha_18O_CaCO3/CO3-2 1 + +Ca+2 + CO[18O]2-2 = CaCO[18O]2 + -add_logk Log_K_CaCO3 + -add_logk Log_alpha_18O_CaCO3/CO3-2 2 + +Ca+2 + C[18O]3-2 = CaC[18O]3 + -add_logk Log_K_CaCO3 + -add_logk Log_alpha_18O_CaCO3/CO3-2 3 + +Ca+2 + [13C]O3-2 = Ca[13C]O3 + -add_logk Log_K_CaCO3 + -add_logk Log_alpha_13C_CaCO3/CO3-2 1 + +Ca+2 + [13C]O2[18O]-2 = Ca[13C]O2[18O] + -add_logk Log_K_CaCO3 + -add_logk Log_alpha_13C_CaCO3/CO3-2 1 + -add_logk Log_alpha_18O_CaCO3/CO3-2 1 + +Ca+2 + [13C]O[18O]2-2 = Ca[13C]O[18O]2 + -add_logk Log_K_CaCO3 + -add_logk Log_alpha_13C_CaCO3/CO3-2 1 + -add_logk Log_alpha_18O_CaCO3/CO3-2 2 + +Ca+2 + [13C][18O]3-2 = Ca[13C][18O]3 + -add_logk Log_K_CaCO3 + -add_logk Log_alpha_13C_CaCO3/CO3-2 1 + -add_logk Log_alpha_18O_CaCO3/CO3-2 3 + +Ca+2 + [14C]O3-2 = Ca[14C]O3 + -add_logk Log_K_CaCO3 + -add_logk Log_alpha_14C_CaCO3/CO3-2 1 + +Ca+2 + [14C]O2[18O]-2 = Ca[14C]O2[18O] + -add_logk Log_K_CaCO3 + -add_logk Log_alpha_14C_CaCO3/CO3-2 1 + -add_logk Log_alpha_18O_CaCO3/CO3-2 1 + +Ca+2 + [14C]O[18O]2-2 = Ca[14C]O[18O]2 + -add_logk Log_K_CaCO3 + -add_logk Log_alpha_14C_CaCO3/CO3-2 1 + -add_logk Log_alpha_18O_CaCO3/CO3-2 2 + +Ca+2 + [14C][18O]3-2 = Ca[14C][18O]3 + -add_logk Log_K_CaCO3 + -add_logk Log_alpha_14C_CaCO3/CO3-2 1 + -add_logk Log_alpha_18O_CaCO3/CO3-2 3 + +Mg+2 + CO3-2 = MgCO3 + -add_logk Log_K_MgCO3 + +Mg+2 + CO2[18O]-2 = MgCO2[18O] + -add_logk Log_K_MgCO3 + -add_logk Log_alpha_18O_MgCO3/CO3-2 1 + +Mg+2 + CO[18O]2-2 = MgCO[18O]2 + -add_logk Log_K_MgCO3 + -add_logk Log_alpha_18O_MgCO3/CO3-2 2 + +Mg+2 + C[18O]3-2 = MgC[18O]3 + -add_logk Log_K_MgCO3 + -add_logk Log_alpha_18O_MgCO3/CO3-2 3 + +Mg+2 + [13C]O3-2 = Mg[13C]O3 + -add_logk Log_K_MgCO3 + -add_logk Log_alpha_13C_MgCO3/CO3-2 1 + +Mg+2 + [13C]O2[18O]-2 = Mg[13C]O2[18O] + -add_logk Log_K_MgCO3 + -add_logk Log_alpha_13C_MgCO3/CO3-2 1 + -add_logk Log_alpha_18O_MgCO3/CO3-2 1 + +Mg+2 + [13C]O[18O]2-2 = Mg[13C]O[18O]2 + -add_logk Log_K_MgCO3 + -add_logk Log_alpha_13C_MgCO3/CO3-2 1 + -add_logk Log_alpha_18O_MgCO3/CO3-2 2 + +Mg+2 + [13C][18O]3-2 = Mg[13C][18O]3 + -add_logk Log_K_MgCO3 + -add_logk Log_alpha_13C_MgCO3/CO3-2 1 + -add_logk Log_alpha_18O_MgCO3/CO3-2 3 + +Mg+2 + [14C]O3-2 = Mg[14C]O3 + -add_logk Log_K_MgCO3 + -add_logk Log_alpha_14C_MgCO3/CO3-2 1 + +Mg+2 + [14C]O2[18O]-2 = Mg[14C]O2[18O] + -add_logk Log_K_MgCO3 + -add_logk Log_alpha_14C_MgCO3/CO3-2 1 + -add_logk Log_alpha_18O_MgCO3/CO3-2 1 + +Mg+2 + [14C]O[18O]2-2 = Mg[14C]O[18O]2 + -add_logk Log_K_MgCO3 + -add_logk Log_alpha_14C_MgCO3/CO3-2 1 + -add_logk Log_alpha_18O_MgCO3/CO3-2 2 + +Mg+2 + [14C][18O]3-2 = Mg[14C][18O]3 + -add_logk Log_K_MgCO3 + -add_logk Log_alpha_14C_MgCO3/CO3-2 1 + -add_logk Log_alpha_18O_MgCO3/CO3-2 3 + +Na+ + CO3-2 = NaCO3- + -add_logk Log_K_NaCO3- + +Na+ + CO2[18O]-2 = NaCO2[18O]- + -add_logk Log_K_NaCO3- + -add_logk Log_alpha_18O_NaCO3-/CO3-2 1 + +Na+ + CO[18O]2-2 = NaCO[18O]2- + -add_logk Log_K_NaCO3- + -add_logk Log_alpha_18O_NaCO3-/CO3-2 2 + +Na+ + C[18O]3-2 = NaC[18O]3- + -add_logk Log_K_NaCO3- + -add_logk Log_alpha_18O_NaCO3-/CO3-2 3 + +Na+ + [13C]O3-2 = Na[13C]O3- + -add_logk Log_K_NaCO3- + -add_logk Log_alpha_13C_NaCO3-/CO3-2 1 + +Na+ + [13C]O2[18O]-2 = Na[13C]O2[18O]- + -add_logk Log_K_NaCO3- + -add_logk Log_alpha_13C_NaCO3-/CO3-2 1 + -add_logk Log_alpha_18O_NaCO3-/CO3-2 1 + +Na+ + [13C]O[18O]2-2 = Na[13C]O[18O]2- + -add_logk Log_K_NaCO3- + -add_logk Log_alpha_13C_NaCO3-/CO3-2 1 + -add_logk Log_alpha_18O_NaCO3-/CO3-2 2 + +Na+ + [13C][18O]3-2 = Na[13C][18O]3- + -add_logk Log_K_NaCO3- + -add_logk Log_alpha_13C_NaCO3-/CO3-2 1 + -add_logk Log_alpha_18O_NaCO3-/CO3-2 3 + +Na+ + [14C]O3-2 = Na[14C]O3- + -add_logk Log_K_NaCO3- + -add_logk Log_alpha_14C_NaCO3-/CO3-2 1 + +Na+ + [14C]O2[18O]-2 = Na[14C]O2[18O]- + -add_logk Log_K_NaCO3- + -add_logk Log_alpha_14C_NaCO3-/CO3-2 1 + -add_logk Log_alpha_18O_NaCO3-/CO3-2 1 + +Na+ + [14C]O[18O]2-2 = Na[14C]O[18O]2- + -add_logk Log_K_NaCO3- + -add_logk Log_alpha_14C_NaCO3-/CO3-2 1 + -add_logk Log_alpha_18O_NaCO3-/CO3-2 2 + +Na+ + [14C][18O]3-2 = Na[14C][18O]3- + -add_logk Log_K_NaCO3- + -add_logk Log_alpha_14C_NaCO3-/CO3-2 1 + -add_logk Log_alpha_18O_NaCO3-/CO3-2 3 + +Ca+2 + OH- = CaOH+ + -add_logk Log_K_CaOH+ + +Ca+2 + [18O]H- = Ca[18O]H+ + -add_logk Log_K_CaOH+ + -add_logk Log_alpha_18O_CaOH+/OH- 1 + +Ca+2 + OD- = CaOD+ + -add_logk Log_K_CaOH+ + -add_logk Log_alpha_D_CaOH+/OH- 1 + +Ca+2 + [18O]D- = Ca[18O]D+ + -add_logk Log_K_CaOH+ + -add_logk Log_alpha_D_CaOH+/OH- 1 + -add_logk Log_alpha_18O_CaOH+/OH- 1 + +Ca+2 + OT- = CaOT+ + -add_logk Log_K_CaOH+ + -add_logk Log_alpha_T_CaOH+/OH- 1 + +Ca+2 + [18O]T- = Ca[18O]T+ + -add_logk Log_K_CaOH+ + -add_logk Log_alpha_T_CaOH+/OH- 1 + -add_logk Log_alpha_18O_CaOH+/OH- 1 + +Mg+2 + OH- = MgOH+ + -add_logk Log_K_MgOH+ + +Mg+2 + [18O]H- = Mg[18O]H+ + -add_logk Log_K_MgOH+ + -add_logk Log_alpha_18O_MgOH+/OH- 1 + +Mg+2 + OD- = MgOD+ + -add_logk Log_K_MgOH+ + -add_logk Log_alpha_D_MgOH+/OH- 1 + +Mg+2 + [18O]D- = Mg[18O]D+ + -add_logk Log_K_MgOH+ + -add_logk Log_alpha_D_MgOH+/OH- 1 + -add_logk Log_alpha_18O_MgOH+/OH- 1 + +Mg+2 + OT- = MgOT+ + -add_logk Log_K_MgOH+ + -add_logk Log_alpha_T_MgOH+/OH- 1 + +Mg+2 + [18O]T- = Mg[18O]T+ + -add_logk Log_K_MgOH+ + -add_logk Log_alpha_T_MgOH+/OH- 1 + -add_logk Log_alpha_18O_MgOH+/OH- 1 + +Na+ + OH- = NaOH + -add_logk Log_K_NaOH + +Na+ + [18O]H- = Na[18O]H + -add_logk Log_K_NaOH + -add_logk Log_alpha_18O_NaOH/OH- 1 + +Na+ + OD- = NaOD + -add_logk Log_K_NaOH + -add_logk Log_alpha_D_NaOH/OH- 1 + +Na+ + [18O]D- = Na[18O]D + -add_logk Log_K_NaOH + -add_logk Log_alpha_D_NaOH/OH- 1 + -add_logk Log_alpha_18O_NaOH/OH- 1 + +Na+ + OT- = NaOT + -add_logk Log_K_NaOH + -add_logk Log_alpha_T_NaOH/OH- 1 + +Na+ + [18O]T- = Na[18O]T + -add_logk Log_K_NaOH + -add_logk Log_alpha_T_NaOH/OH- 1 + -add_logk Log_alpha_18O_NaOH/OH- 1 + +K+ + OH- = KOH + -add_logk Log_K_KOH + +K+ + [18O]H- = K[18O]H + -add_logk Log_K_KOH + -add_logk Log_alpha_18O_KOH/OH- 1 + +K+ + OD- = KOD + -add_logk Log_K_KOH + -add_logk Log_alpha_D_KOH/OH- 1 + +K+ + [18O]D- = K[18O]D + -add_logk Log_K_KOH + -add_logk Log_alpha_D_KOH/OH- 1 + -add_logk Log_alpha_18O_KOH/OH- 1 + +K+ + OT- = KOT + -add_logk Log_K_KOH + -add_logk Log_alpha_T_KOH/OH- 1 + +K+ + [18O]T- = K[18O]T + -add_logk Log_K_KOH + -add_logk Log_alpha_T_KOH/OH- 1 + -add_logk Log_alpha_18O_KOH/OH- 1 + +CALCULATE_VALUES + R(13C)_CO2(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 100 +30 total_13C = sum_species("[13C]{O,[18O]}2","[13C]") +40 total_12C = sum_species("C{O,[18O]}2","C") +50 if (total_12C <= 0) THEN GOTO 100 +60 ratio = total_13C/total_12C +100 save ratio + -end + R(18O)_CO2(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 if (TOT("C") <= 0) THEN GOTO 100 +40 total_18O = sum_species("{C,[13C],[14C]}{O,[18O]}2","[18O]") +50 total_16O = sum_species("{C,[13C],[14C]}{O,[18O]}2","O") +60 if (total_16O <= 0) THEN GOTO 100 +70 ratio = total_18O/total_16O +100 save ratio + -end + R(13C)_HCO3- + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 100 +30 total_13C = sum_species("*{H,D,T}[13C]{O,[18O]}3*","[13C]") +40 total_12C = sum_species("*{H,D,T}C{O,[18O]}3*","C") +50 if (total_12C <= 0) THEN GOTO 100 +60 ratio = total_13C/total_12C +100 save ratio + -end + R(D)_HCO3- + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 if (TOT("C") <= 0) THEN GOTO 100 +40 total_D = sum_species("*D{C,[13C],[14C]}{O,[18O]}3*","D") +50 total_H = sum_species("*H{C,[13C],[14C]}{O,[18O]}3*","H") +60 if (total_H <= 0) THEN GOTO 100 +70 ratio = total_D/total_H +100 save ratio + -end + R(18O)_HCO3- + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 if (TOT("C") <= 0) THEN GOTO 100 +40 total_18O = sum_species("*{H,D,T}{C,[13C],[14C]}{O,[18O]}3*","[18O]") +50 total_16O = sum_species("*{H,D,T}{C,[13C],[14C]}{O,[18O]}3*","O") +60 if (total_16O <= 0) THEN GOTO 100 +70 ratio = total_18O/total_16O +100 save ratio + -end + R(13C)_CO3-2 + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 100 +30 total_13C = sum_species("*[13C]{O,[18O]}3*","[13C]") - sum_species("*{H,D,T}[13C]{O,[18O]}3*","[13C]") +40 total_12C = sum_species("*C{O,[18O]}3*","C") - sum_species("*{H,D,T}C{O,[18O]}3*","C") +50 if (total_12C <= 0) THEN GOTO 100 +60 ratio = total_13C/total_12C +100 save ratio + -end + R(18O)_CO3-2 + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 if (TOT("C") <= 0) THEN GOTO 100 +40 total_18O = sum_species("*{C,[13C],[14C]}{O,[18O]}3*","[18O]") - sum_species("*{H,D,T}{C,[13C],[14C]}{O,[18O]}3*","[18O]") +50 total_16O = sum_species("*{C,[13C],[14C]}{O,[18O]}3*","O") - sum_species("*{H,D,T}{C,[13C],[14C]}{O,[18O]}3*","O") +60 if (total_16O <= 0) THEN GOTO 100 +70 ratio = total_18O/total_16O +100 save ratio + -end + R(18O)_H2O(l) + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 total_18O = sum_species("{H,D,T}2{O,[18O]}","[18O]") +40 total_16O = sum_species("{H,D,T}2{O,[18O]}","O") +50 if (total_16O <= 0) THEN GOTO 100 +60 ratio = total_18O/total_16O +100 save ratio + -end + R(D)_H2O(l) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("{H,D,T}2{O,[18O]}","D") +40 total_H = sum_species("{H,D,T}2{O,[18O]}","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + R(D)_OH- + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("*{O,[18O]}D*","D") +40 total_H = sum_species("*{O,[18O]}H*","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + R(18O)_OH- + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 total_18O = sum_species("*[18O]{H,D,T}*","[18O]") +40 total_16O = sum_species("*O{H,D,T}*","O") +50 ratio = total_18O/total_16O +100 save ratio + -end + R(D)_H3O+ + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("{H,D,T}3{O,[18O]}+","D") +40 total_H = sum_species("{H,D,T}3{O,[18O]}+","H") +50 ratio = total_D/total_H +100 save ratio + -end + R(18O)_H3O+ + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 total_18O = sum_species("{H,D,T}3{O,[18O]}+","[18O]") +40 total_16O = sum_species("{H,D,T}3{O,[18O]}+","O") +50 ratio = total_18O/total_16O +100 save ratio + -end + R(18O)_H2O(g) + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000 +40 total_18O = SUM_GAS("{H,D,T}2[18O]", "[18O]") +50 total_O = SUM_GAS("{H,D,T}2O", "O") +60 if (total_O <= 0) THEN GOTO 1000 +70 ratio = total_18O/total_O +1000 save ratio + -end + R(D)_H2O(g) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000 +40 total_D = SUM_GAS("{H,D,T}2{O,[18O]}", "D") +50 total_H = SUM_GAS("{H,D,T}2{O,[18O]}", "H") +60 if (total_h <= 0) THEN GOTO 1000 +70 ratio = total_D/total_H +1000 save ratio + -end + R(D) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = TOT("D") +40 total_H = TOT("H") +50 ratio = total_D/total_H +100 save ratio + -end + R(T) + -start +10 ratio = -9999.999 +20 if (TOT("T") <= 0) THEN GOTO 100 +30 total_T = TOT("T") +40 total_water = MOL("H2O") +50 ratio = total_T/total_water +100 save ratio + -end + R(18O) + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 total_18O = TOT("[18O]") +40 total_16O = TOT("O") +50 ratio = total_18O/total_16O +100 save ratio + -end + R(13C) + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 100 +30 total_13C = TOT("[13C]") +40 total_12C = TOT("C") +50 ratio = total_13C/total_12C +100 save ratio + -end + R(14C) + -start +10 ratio = -9999.999 +20 if (TOT("[14C]") <= 0) THEN GOTO 100 +30 total_14C = TOT("[14C]") +40 total_C = TOT("C") + TOT("[13C]") + TOT("[14C]") +50 ratio = total_14C/total_C +100 save ratio + -end + R(13C)_CO2(g) + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("[13C]O2(g)") <= 0) THEN GOTO 1000 +50 total_13C = SUM_GAS("[13C]{O,[18O]}2", "[13C]") +60 total_C = SUM_GAS("C{O,[18O]}2", "C") +70 if (total_C <= 0) THEN GOTO 1000 +80 ratio = total_13C/total_C +1000 save ratio + -end + R(18O)_CO2(g) + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 total_18O = SUM_GAS("{C,[13C],[14C]}{O,[18O]}2", "[18O]") +50 total_O = SUM_GAS("{C,[13C],[14C]}{O,[18O]}2", "O") +60 if (total_O <= 0) THEN GOTO 1000 +70 ratio = total_18O/total_O +1000 save ratio + -end + R(13C)_Calcite + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +40 total_13C = SUM_S_S("Calcite", "[13C]") +50 total_C = SUM_S_S("Calcite", "C") +60 if (total_C <= 0) THEN GOTO 1000 +70 ratio = total_13C/total_C +1000 save ratio + -end + R(18O)_Calcite + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +40 total_18O = SUM_S_S("Calcite", "[18O]") +50 total_O = SUM_S_S("Calcite", "O") +60 if (total_O <= 0) THEN GOTO 1000 +70 ratio = total_18O/total_O +1000 save ratio + -end + Alpha_18O_CO2(aq)/CO2(g) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("CO[18O](g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(18O)_CO2(aq)") +60 r2 = CALC_VALUE("R(18O)_CO2(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_13C_CO2(aq)/CO2(g) + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (GAS("CO2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("[13C]O2(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(13C)_CO2(aq)") +60 r2 = CALC_VALUE("R(13C)_CO2(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_18O_CO2(aq)/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(18O)_CO2(aq)") +50 r2 = CALC_VALUE("R(18O)_H2O(l)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_D_H2O(l)/H2O(g) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(D)_H2O(l)") +50 r2 = CALC_VALUE("R(D)_H2O(g)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_18O_H2O(l)/H2O(g) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (GAS("H2O(g)") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(18O)_H2O(l)") +50 r2 = CALC_VALUE("R(18O)_H2O(g)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_18O_H3O+/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 r1 = CALC_VALUE("R(18O)_H3O+") +40 r2 = CALC_VALUE("R(18O)_H2O(l)") +50 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_D_H3O+/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 r1 = CALC_VALUE("R(D)_H3O+") +40 r2 = CALC_VALUE("R(D)_H2O(l)") +50 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_18O_OH-/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 r1 = CALC_VALUE("R(18O)_OH-") +40 r2 = CALC_VALUE("R(18O)_H2O(l)") +50 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_D_OH-/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 r1 = CALC_VALUE("R(D)_OH-") +40 r2 = CALC_VALUE("R(D)_H2O(l)") +50 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_13C_CO3-2/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(13C)_CO3-2") +50 r2 = CALC_VALUE("R(13C)_CO2(aq)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_18O_CO3-2/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(18O)_CO3-2") +50 r2 = CALC_VALUE("R(18O)_CO2(aq)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_13C_HCO3-/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(13C)_HCO3-") +50 r2 = CALC_VALUE("R(13C)_CO2(aq)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_18O_HCO3-/CO2(aq) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(18O)_HCO3-") +50 r2 = CALC_VALUE("R(18O)_CO2(aq)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_D_HCO3-/H2O(l) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(D)_HCO3-") +50 r2 = CALC_VALUE("R(D)_H2O(l)") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_13C_CO2(aq)/Calcite + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(13C)_CO2(aq)") +50 r2 = CALC_VALUE("R(13C)_Calcite") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + Alpha_18O_CO2(aq)/Calcite + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (S_S("Calcite") <= 0) THEN GOTO 1000 +40 r1 = CALC_VALUE("R(18O)_CO2(aq)") +50 r2 = CALC_VALUE("R(18O)_Calcite") +60 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +# +# Methane +# +SOLUTION_MASTER_SPECIES +C(-4) CH4 0 CH4 +[13C](-4) [13C]H4 0 [13C]H4 +ISOTOPES +C + -isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite +ISOTOPE_RATIOS + R(13C)_CH4(aq) [13C] + R(13C)_CH4(g) [13C] + R(D)_CH4(aq) D + R(D)_CH4(g) D +ISOTOPE_ALPHAS + Alpha_13C_CH4(aq)/CH4(g) Log_alpha_13C_CH4(aq)/CH4(g) + Alpha_D_CH4(aq)/CH4(g) Log_alpha_D_CH4(aq)/CH4(g) + Alpha_13C_CH4(aq)/CO3-2 Log_alpha_13C_CH4(aq)/CO3-2 + Alpha_D_CH4(aq)/H3O+ Log_alpha_D_CH4(aq)/H3O+ + +CALCULATE_VALUES + R(13C)_CH4(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 100 +30 total_13C = sum_species("{C,[13C]}{H,D}4","[13C]") +40 total_C = sum_species("{C,[13C]}{H,D}4","C") +50 if (total_C <= 0) THEN GOTO 100 +60 ratio = total_13C/total_C +100 save ratio + -end + R(13C)_CH4(g) + -start +10 ratio = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 total_13C = SUM_GAS("{C,[13C]}{H,D,T}4", "[13C]") +50 total_C = SUM_GAS("{C,[13C]}{H,D,T}4", "C") +60 if (total_C <= 0) THEN GOTO 1000 +70 ratio = total_13C/total_C +1000 save ratio + -end + R(D)_CH4(aq) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("{C,[13C]}{H,D}4","D") +40 total_H = sum_species("{C,[13C]}{H,D}4","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + R(D)_CH4(g) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 total_D = SUM_GAS("{C,[13C]}{H,D,T}4", "D") +50 total_H = SUM_GAS("{C,[13C]}{H,D,T}4", "H") +60 if (total_H <= 0) THEN GOTO 1000 +70 ratio = total_D/total_H +1000 save ratio + -end + + Alpha_13C_CH4(aq)/CH4(g) + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 if (GAS("[13C]H4(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(13C)_CH4(aq)") +60 r2 = CALC_VALUE("R(13C)_CH4(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + + Alpha_D_CH4(aq)/CH4(g) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("CH4(g)") <= 0) THEN GOTO 1000 +40 if (GAS("CH3D(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_CH4(aq)") +60 r2 = CALC_VALUE("R(D)_CH4(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + + Alpha_13C_CH4(aq)/CO3-2 + -start +10 alpha = -9999.999 +20 if (TOT("[13C]") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(13C)_CH4(aq)") +60 r2 = CALC_VALUE("R(13C)_CO3-2") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + + Alpha_D_CH4(aq)/H3O+ + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (TOT("C") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_CH4(aq)") +60 r2 = CALC_VALUE("R(D)_H3O+") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +NAMED_EXPRESSIONS + + Log_KH_CH4(g) CH4 = CH4 + log_k -2.860 + delta_h -3.373 kcal + + Log_K_CH4 CO3-2 + 10 H3O+ + 8 e- = CH4 + 13 H2O + log_k 41.071 + delta_h -61.039 kcal + + Log_alpha_13C_CH4(aq)/CH4(g) + -ln_alpha1000 0.0 + + Log_alpha_D_CH4(aq)/CH4(g) + -ln_alpha1000 0.0 + + Log_alpha_13C_CH4(aq)/CO3-2 + -ln_alpha1000 0.0 + + Log_alpha_D_CH4(aq)/H3O+ + -ln_alpha1000 0.0 + +SOLUTION_SPECIES + CO3-2 + 10 H3O+ + 8 e- = CH4 + 13 H2O + -add_logk Log_K_CH4 + + CH4 + H2DO+ = CH3D + H3O+ + log_k 0.124938736682999329 # log10(4/3) + -add_logk Log_alpha_D_CH4(aq)/H3O+ 1.0 + +# CO3-2 + 9 H3O+ + H2DO+ + 8 e- = CH3D + 13 H2O +# log_k 0.124938736682999329 # log10(4/3) +# -add_logk Log_K_CH4 +# -add_logk Log_alpha_D_CH4(aq)/H3O+ 1.0 + + CH4 + HD2O+ = CH2D2 + H3O+ + log_k 0.301029995663981198 # log10(2) + -add_logk Log_alpha_D_CH4(aq)/H3O+ 2.0 + +# CO3-2 + 9 H3O+ + HD2O+ + 8 e- = CH2D2 + 13 H2O +# log_k 0.301029995663981198 # log10(2) +# -add_logk Log_K_CH4 +# -add_logk Log_alpha_D_CH4(aq)/H3O+ 2.0 + + CH4 + D3O+ = CHD3 + H3O+ + log_k 0.602059991327962396 # log10(4) + -add_logk Log_alpha_D_CH4(aq)/H3O+ 3.0 + +# CO3-2 + 9 H3O+ + D3O+ + 8 e- = CHD3 + 13 H2O +# log_k 0.602059991327962396 # log10(4) +# -add_logk Log_K_CH4 +# -add_logk Log_alpha_D_CH4(aq)/H3O+ 3.0 + + CH4 + 4H2DO+ = CD4 + 4H3O+ + log_k -1.908485018878649742 # -4*log10(3) + -add_logk Log_alpha_D_CH4(aq)/H3O+ 4.0 + +# CO3-2 + 6 H3O+ + 4H2DO+ + 8 e- = CD4 + 13 H2O +# log_k -1.908485018878649742 # -4*log10(3) +# -add_logk Log_K_CH4 +# -add_logk Log_alpha_D_CH4(aq)/H3O+ 4.0 + + [13C]O3-2 + 10 H3O+ + 8 e- = [13C]H4 + 13 H2O + -add_logk Log_K_CH4 + -add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0 + + CH4 + [13C]O3-2 + H2DO+ = [13C]H3D + CO3-2 + H3O+ + log_k 0.124938736682999329 # log10(4/3) + -add_logk Log_alpha_D_CH4(aq)/H3O+ 1.0 + -add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0 + -mole_balance [13C](-4)H3D + +# [13C]O3-2 + 9 H3O+ + H2DO+ + 8 e- = [13C]H3D + 13 H2O +# log_k 0.124938736682999329 # log10(4/3) +# -add_logk Log_K_CH4 +# -add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0 +# -add_logk Log_alpha_D_CH4(aq)/H3O+ 1.0 + + CH4 + [13C]O3-2 + HD2O+ = [13C]H2D2 + CO3-2 + H3O+ + log_k 0.301029995663981198 # log10(2) + -add_logk Log_alpha_D_CH4(aq)/H3O+ 2.0 + -add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0 + -mole_balance [13C](-4)H2D2 + +# [13C]O3-2 + 9 H3O+ + HD2O+ + 8 e- = [13C]H2D2 + 13 H2O +# log_k 0.301029995663981198 # log10(2) +# -add_logk Log_K_CH4 +# -add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0 +# -add_logk Log_alpha_D_CH4(aq)/H3O+ 2.0 + + CH4 + [13C]O3-2 + D3O+ = [13C]HD3 + CO3-2 + H3O+ + log_k 0.602059991327962396 # log10(4) + -add_logk Log_alpha_D_CH4(aq)/H3O+ 3.0 + -add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0 + -mole_balance [13C](-4)HD3 + +# [13C]O3-2 + 9 H3O+ + D3O+ + 8 e- = [13C]HD3 + 13 H2O +# log_k 0.602059991327962396 # log10(4) +# -add_logk Log_K_CH4 +# -add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0 +# -add_logk Log_alpha_D_CH4(aq)/H3O+ 3.0 + + CH4 + 4H2DO+ + [13C]O3-2 = [13C]D4 + CO3-2 + 4H3O+ + log_k -1.908485018878649742 # -4*log10(3) + -add_logk Log_alpha_D_CH4(aq)/H3O+ 4.0 + -add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0 + +# [13C]O3-2 + 6 H3O+ + 4H2DO+ + 8 e- = [13C]D4 + 13 H2O +# log_k -1.908485018878649742 # -4*log10(3) +# -add_logk Log_K_CH4 +# -add_logk Log_alpha_13C_CH4(aq)/CO3-2 1.0 +# -add_logk Log_alpha_D_CH4(aq)/H3O+ 4.0 + -mole_balance [13C](-4)D4 + + +PHASES + CH4(g) + CH4 = CH4 + -add_logk Log_KH_CH4(g) 1.0 + + CH3D(g) + CH3D = CH3D + -add_logk Log_KH_CH4(g) 1.0 + -add_logk Log_alpha_D_CH4(aq)/CH4(g) 1.0 + + CH2D2(g) + CH2D2 = CH2D2 + -add_logk Log_KH_CH4(g) 1.0 + -add_logk Log_alpha_D_CH4(aq)/CH4(g) 2.0 + + CHD3(g) + CHD3 = CHD3 + -add_logk Log_KH_CH4(g) 1.0 + -add_logk Log_alpha_D_CH4(aq)/CH4(g) 3.0 + + CD4(g) + CD4 = CD4 + -add_logk Log_KH_CH4(g) 1.0 + -add_logk Log_alpha_D_CH4(aq)/CH4(g) 4.0 + + [13C]H4(g) + [13C]H4 = [13C]H4 + -add_logk Log_KH_CH4(g) 1.0 + -add_logk Log_alpha_13C_CH4(aq)/CH4(g) 1.0 + + [13C]H3D(g) + [13C]H3D = [13C]H3D + -add_logk Log_KH_CH4(g) 1.0 + -add_logk Log_alpha_13C_CH4(aq)/CH4(g) 1.0 + -add_logk Log_alpha_D_CH4(aq)/CH4(g) 1.0 + + [13C]H2D2(g) + [13C]H2D2 = [13C]H2D2 + -add_logk Log_KH_CH4(g) 1.0 + -add_logk Log_alpha_13C_CH4(aq)/CH4(g) 1.0 + -add_logk Log_alpha_D_CH4(aq)/CH4(g) 2.0 + + [13C]HD3(g) + [13C]HD3 = [13C]HD3 + -add_logk Log_KH_CH4(g) 1.0 + -add_logk Log_alpha_13C_CH4(aq)/CH4(g) 1.0 + -add_logk Log_alpha_D_CH4(aq)/CH4(g) 3.0 + + [13C]D4(g) + [13C]D4 = [13C]D4 + -add_logk Log_KH_CH4(g) 1.0 + -add_logk Log_alpha_13C_CH4(aq)/CH4(g) 1.0 + -add_logk Log_alpha_D_CH4(aq)/CH4(g) 4.0 + + +#Hydrogen redox + +SOLUTION_MASTER_SPECIES +D(1) D2O 0 18 18 +D(0) HD 0 18 18 +ISOTOPE_RATIOS + R(D)_H2(aq) D + R(D)_H2(g) D +ISOTOPE_ALPHAS + Alpha_D_H2(aq)/H2(g) Log_alpha_D_H2(aq)/H2(g) + Alpha_D_H2(aq)/H3O+ Log_alpha_D_H2(aq)/H3O+ +CALCULATE_VALUES + R(D)_H2(aq) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("{H,D}2","D") +40 total_H = sum_species("{H,D}2","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + R(D)_H2(g) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("H2(g)") <= 0) THEN GOTO 1000 +40 total_D = SUM_GAS("{H,D,T}2", "D") +50 total_H = SUM_GAS("{H,D,T}2", "H") +60 if (total_H <= 0) THEN GOTO 1000 +70 ratio = total_D/total_H +1000 save ratio + -end + + Alpha_D_H2(aq)/H2(g) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("H2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("HD(g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_H2(aq)") +60 r2 = CALC_VALUE("R(D)_H2(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + + Alpha_D_H2(aq)/H3O+ + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_H2(aq)") +60 r2 = CALC_VALUE("R(D)_H3O+") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +NAMED_EXPRESSIONS + Log_KH_H2(g) H2 = H2 + log_k -3.150 + delta_h -1.759 kcal + + Log_K_H2 2 H3O+ + 2 e- = H2 + 2H2O + log_k -3.15 + delta_h -1.759 kcal + + Log_alpha_D_H2(aq)/H2(g) # + -ln_alpha1000 0.0 + + Log_alpha_D_H2(aq)/H3O+ # + -ln_alpha1000 0.0 + +SOLUTION_SPECIES + H3O+ + H2DO+ + 2e- = HD + 2H2O + log_k -0.176091259055 1.0 # -log10(1.5) + -add_logk Log_K_H2 + -add_logk Log_alpha_D_H2(aq)/H3O+ 1.0 + -mole_balance H(0)D(0) + + H2 + HD2O+ = D2 + H3O+ + log_k -0.477121254719 1.0 # -log10(3) + -add_logk Log_alpha_D_H2(aq)/H3O+ 2.0 + -mole_balance D(0)2 + +# H3O+ + HD2O+ + 2e- = D2 + 2H2O +# log_k -0.477121254719 1.0 # -log10(3) +# -add_logk Log_K_H2 +# -add_logk Log_alpha_D_H2(aq)/H3O+ 2.0 + +PHASES + H2(g) + H2 = H2 + -add_logk Log_KH_H2(g) + + HD(g) + HD = HD + -add_logk Log_KH_H2(g) + -add_logk Log_alpha_D_H2(aq)/H2(g) 1.0 + + + D2(g) + D2 = D2 + -add_logk Log_KH_H2(g) + -add_logk Log_alpha_D_H2(aq)/H2(g) 2.0 + +#Oxygen redox + +SOLUTION_MASTER_SPECIES +[18O](-2) H2[18O] 0 18 18 +[18O](0) O[18O] 0 18 18 +ISOTOPE_RATIOS + R(18O)_O2(aq) [18O] + R(18O)_O2(g) [18O] +ISOTOPE_ALPHAS + Alpha_18O_O2(aq)/O2(g) Log_alpha_18O_O2(aq)/O2(g) + Alpha_18O_O2(aq)/H3O+ Log_alpha_18O_O2(aq)/H3O+ +CALCULATE_VALUES + R(18O)_O2(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 100 +30 total_18O = sum_species("{O,[18O]}2","[18O]") +40 total_O = sum_species("{O,[18O]}2","O") +50 if (total_O <= 0) THEN GOTO 100 +60 ratio = total_18O/total_O +100 save ratio + -end + R(18O)_O2(g) + -start +10 ratio = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (GAS("O2(g)") <= 0) THEN GOTO 1000 +40 total_18O = SUM_GAS("{O,[18O]}2", "[18O]") +50 total_O = SUM_GAS("{O,[18O]}2", "O") +60 if (total_O <= 0) THEN GOTO 1000 +70 ratio = total_18O/total_O +1000 save ratio + -end + + Alpha_18O_O2(aq)/O2(g) + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +30 if (GAS("O2(g)") <= 0) THEN GOTO 1000 +40 if (GAS("O[18O](g)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(18O)_O2(aq)") +60 r2 = CALC_VALUE("R(18O)_O2(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + + Alpha_18O_O2(aq)/H3O+ + -start +10 alpha = -9999.999 +20 if (TOT("[18O]") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(18O)_O2(aq)") +60 r2 = CALC_VALUE("R(18O)_H3O+") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + +NAMED_EXPRESSIONS + Log_KH_O2(g) O2(g) = O2(aq) + log_k -2.960 + delta_h -1.844 kcal + + Log_K_O2 6 H2O = O2 + 4 H3O+ + 4 e- + log_k -86.08 + delta_h 134.79 kcal + + Log_alpha_18O_O2(aq)/O2(g) + -ln_alpha1000 0.0 + + Log_alpha_18O_O2(aq)/H3O+ + -ln_alpha1000 0.0 + +SOLUTION_SPECIES + 6H2O + H3[18O]+ = O[18O] + 5H3O+ + 4e- + log_k 0.301029995663 # log10(2) + -add_logk Log_K_O2 + -add_logk Log_alpha_18O_O2(aq)/H3O+ 1.0 + -mole_balance O(0)[18O](0) + + O2 + 2H3[18O]+ = [18O]2 + 2H3O+ + -add_logk Log_alpha_18O_O2(aq)/H3O+ 2.0 + -mole_balance [18O](0)2 + +# 6H2O + 2H3[18O]+ = [18O]2 + 6H3O+ + 4e- +# -add_logk Log_K_O2 +# -add_logk Log_alpha_18O_O2(aq)/H3O+ 2.0 +PHASES + O2(g) + O2 = O2 + -add_logk Log_KH_O2(g) + + O[18O](g) + O[18O] = O[18O] + -add_logk Log_KH_O2(g) + -add_logk Log_alpha_18O_O2(aq)/O2(g) 1.0 + + [18O]2(g) + [18O]2 = [18O]2 + -add_logk Log_KH_O2(g) + -add_logk Log_alpha_18O_O2(aq)/O2(g) 2.0 + +# +# Sulfur system +# +SOLUTION_MASTER_SPECIES +[34S] [34S]O4-2 0 [34S]O4 33.967 +[34S](6) [34S]O4-2 0 [34S]O4 +[34S](-2) H[34S]- 0 H[34S] + +ISOTOPES +S + # Coplen and others, 2002 + -isotope [34S] permil 0.04416264 # VCDT, Vienna Canyon Diablo Troilite + -isotope [34S](6) permil 0.04416264 # VCDT + -isotope [34S](-2) permil 0.04416264 # VCDT +S(6) + -isotope [34S](6) permil 0.04416264 # VCDT +S(-2) + -isotope [34S](-2) permil 0.04416264 # VCDT + +ISOTOPE_RATIOS + R(34S)_SO4-2 [34S] + R(34S)_HSO4- [34S] + R(34S)_HS- [34S] + R(34S)_H2S(aq) [34S] + R(34S)_H2S(g) [34S] + R(D)_HSO4- D + R(D)_HS- D + R(D)_H2S(aq) D + R(D)_H2S(g) D + R(34S)_Gypsum [34S] + R(34S)_Anhydrite [34S] + R(D)_Gypsum D +ISOTOPE_ALPHAS + Alpha_34S_HS-/SO4-2 Log_alpha_34S_HS-/SO4-2 + Alpha_34S_H2S(aq)/H2S(g) Log_alpha_34S_H2S(aq)/H2S(g) + Alpha_34S_HSO4-/SO4-2 Log_alpha_34S_HSO4-/SO4-2 + Alpha_34S_H2S(aq)/HS- Log_alpha_34S_H2S(aq)/HS- +# Alpha_34S_S-2/HS- Log_alpha_34S_S-2/HS- + + Alpha_D_H2S(aq)/H2S(g) Log_alpha_D_H2S(aq)/H2S(g) + Alpha_D_H2S(aq)/HS- Log_alpha_D_H2S(aq)/HS- +# Alpha_D_H2S(aq)/H3O+ Log_alpha_D_H2S(aq)/H3O+ +# Alpha_D_HS-/H3O+ Log_alpha_D_HS-/H3O+ + +CALCULATE_VALUES + R(34S)_SO4-2 + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 100 +30 total_34S = sum_species("*[34S]O4*","[34S]") - sum_species("*{H,D,T}[34S]O4*","[34S]") +40 total_S = sum_species("*SO4*","S") - sum_species("*{H,D,T}SO4*","S") +50 if (total_S <= 0) THEN GOTO 100 +60 ratio = total_34S/total_S +100 save ratio + -end + + R(34S)_HSO4- + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 100 +30 total_34S = sum_species("*{H,D,T}{S,[34S]}O4*","[34S]") +40 total_S = sum_species("*{H,D,T}{S,[34S]}O4*","S") +50 if (total_S <= 0) THEN GOTO 100 +60 ratio = total_34S/total_S +100 save ratio + -end + + R(34S)_HS- + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 100 +30 total_34S = sum_species("*{H,D,T}[34S]*","[34S]") - sum_species("*{H,D,T}[34S]O4*","[34S]") +40 total_S = sum_species("*{H,D,T}S*","S") - sum_species("*{H,D,T}SO4*","S") +50 if (total_S <= 0) THEN GOTO 100 +60 ratio = total_34S/total_S +100 save ratio + -end + + R(34S)_H2S(aq) + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 100 +30 total_34S = sum_species("*{H,D,T}2[34S]*","[34S]") - sum_species("*{H,D,T}2[34S]O4*","[34S]") +40 total_S = sum_species("*{H,D,T}2S*","S") - sum_species("*{H,D,T}2SO4*","S") +50 if (total_S <= 0) THEN GOTO 100 +60 ratio = total_34S/total_S +100 save ratio + -end + + R(34S)_H2S(g) + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (GAS("H2S(g)") <= 0) THEN GOTO 1000 +40 total_34S = SUM_GAS("{H,D,T}2[34S]", "[34S]") +50 total_S = SUM_GAS("{H,D,T}2S", "S") +60 if (total_S <= 0) THEN GOTO 1000 +70 ratio = total_34S/total_S +1000 save ratio + -end + + R(D)_HSO4- + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("*{H,D,T}{S,[34S]}O4*","D") +40 total_H = sum_species("*{H,D,T}{S,[34S]}O4*","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + + R(D)_HS- + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("*D{S,[34S]}*","D") - sum_species("*D{S,[34S]}O4*","D") +40 total_H = sum_species("*H{S,[34S]}*","H") - sum_species("*H{S,[34S]}O4*","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + + R(D)_H2S(aq) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("*{H,D,T}2{S,[34S]}*","D") - sum_species("*{H,D,T}2{S,[34S]}O4*","D") +40 total_S = sum_species("*{H,D,T}2{S,[34S]}*","H") - sum_species("*{H,D,T}2{S,[34]}SO4*","S") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + + R(D)_H2S(g) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("H2S(g)") <= 0) THEN GOTO 1000 +40 total_D = SUM_GAS("{H,D,T}2{S,[34S]}", "D") +50 total_H = SUM_GAS("{H,D,T}2{S,[34S]}", "H") +60 if (total_H <= 0) THEN GOTO 1000 +70 ratio = total_D/total_H +1000 save ratio + -end + + Alpha_34S_HS-/SO4-2 + -start +10 alpha = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (TOT("S(6)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(34S)_HS-") +60 r2 = CALC_VALUE("R(34S)_SO4-2") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + + Alpha_34S_H2S(aq)/H2S(g) + -start +10 alpha = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (TOT("S(6)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(34S)_H2S(aq)") +60 r2 = CALC_VALUE("R(34S)_H2S(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + + Alpha_34S_HSO4-/SO4-2 + -start +10 alpha = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (TOT("S(6)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(34S)_HSO4-") +60 r2 = CALC_VALUE("R(34S)_SO4-2") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + + Alpha_34S_H2S(aq)/HS- + -start +10 alpha = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (TOT("S(-2)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(34S)_H2S(aq)") +60 r2 = CALC_VALUE("R(34S)_HS-") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + + Alpha_D_H2S(aq)/H2S(g) + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (TOT("S(-2)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_H2S(aq)") +60 r2 = CALC_VALUE("R(D)_H2S(g)") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + + Alpha_D_H2S(aq)/HS- + -start +10 alpha = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (TOT("S(-2)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(D)_H2S(aq)") +60 r2 = CALC_VALUE("R(D)_HS-") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + + R(34S)_Gypsum + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (S_S("Gypsum") <= 0) THEN GOTO 1000 +40 total_34S = SUM_S_S("Gypsum", "[34S]") +50 total_S = SUM_S_S("Gypsum", "S") +60 if (total_S <= 0) THEN GOTO 1000 +70 ratio = total_34S/total_S +1000 save ratio + -end + + R(34S)_Anhydrite + -start +10 ratio = -9999.999 +20 if (TOT("[34S]") <= 0) THEN GOTO 1000 +30 if (S_S("Anhydrite") <= 0) THEN GOTO 1000 +40 total_34S = SUM_S_S("Anhydrite", "[34S]") +50 total_S = SUM_S_S("Anhydrite", "S") +60 if (total_S <= 0) THEN GOTO 1000 +70 ratio = total_34S/total_S +1000 save ratio + -end + + R(D)_Gypsum + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (S_S("Gypsum") <= 0) THEN GOTO 1000 +40 total_D = SUM_S_S("Gypsum", "D") +50 total_H = SUM_S_S("Gypsum", "H") +60 if (total_H <= 0) THEN GOTO 1000 +70 ratio = total_D/total_H +1000 save ratio + -end + +NAMED_EXPRESSIONS + Log_KH_H2S(g) H2S = H2S + log_k -0.997 + delta_h -4.570 kcal + + Log_K_SO4-2_HSO4- SO4-2 + H3O+ = HSO4- + H2O + log_k 1.988 + delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 0.0 + + Log_K_SO4-2_HS- SO4-2 + 9 H3O+ + 8 e- = HS- + 4 H2O + log_k 33.65 + delta_h -60.140 kcal + + Log_K_HS-_H2S HS- + H3O+ = H2S + log_k 6.994 + delta_h -5.300 kcal + -analytical -11.17 0.02386 3279.0 + + Log_K_HS-_S-2 HS- + H2O = S-2 + H3O+ + log_k -12.918 + delta_h 12.1 kcal + + Log_alpha_34S_HSO4-/SO4-2 + -ln_alpha1000 0.0 + Log_alpha_D_HSO4-/H3O+ + -ln_alpha1000 0.0 + Log_alpha_34S_HS-/SO4-2 + -ln_alpha1000 0.0 + Log_alpha_D_HS-/H3O+ + -ln_alpha1000 0.0 + Log_alpha_D_H2S(aq)/HS- + -ln_alpha1000 0.0 + Log_alpha_34S_H2S(aq)/HS- + -ln_alpha1000 0.0 + Log_alpha_34S_S-2/HS- + -ln_alpha1000 0.0 + Log_alpha_34S_H2S(aq)/H2S(g) + -ln_alpha1000 0.0 + Log_alpha_D_H2S(aq)/H2S(g) + -ln_alpha1000 0.0 + + Log_K_Gypsum + log_k -4.580 + delta_h -0.109 kcal + -analytic 68.2401 0.0 -3221.51 -25.0627 + + Log_alpha_34S_SO4-2/Gypsum + -ln_alpha1000 0.0 + + Log_K_Anhydrite + log_k -4.360 + delta_h -1.710 kcal + -analytic 197.52 0.0 -8669.8 -69.835 + + Log_alpha_34S_SO4-2/Anhydrite + -ln_alpha1000 0.0 + + Log_alpha_D_H2O/Gypsum + -ln_alpha1000 0.0 + +SOLUTION_SPECIES + SO4-2 + H3O+ = HSO4- + H2O + -add_logk Log_K_SO4-2_HSO4- + + SO4-2 + 9 H3O+ + 8 e- = HS- + 13 H2O + -add_logk Log_K_SO4-2_HS- + -gamma 3.5000 0.0000 + + HS- + H3O+ = H2S + H2O + -add_logk Log_K_HS-_H2S + + HS- + H2O = S-2 + H3O+ + -add_logk Log_K_HS-_S-2 + -gamma 5.0000 0.0000 + + [34S]O4-2 = [34S]O4-2 + -log_k 0.0 + -gamma 5.0000 -0.0400 + + [34S]O4-2 + H3O+ = H[34S]O4- + H2O + -add_logk Log_K_SO4-2_HSO4- 1.0 + -add_logk Log_alpha_34S_HSO4-/SO4-2 1.0 + + SO4-2 + H2DO+ = DSO4- + H2O + log_k -0.477121254719 # -log10(3) + -add_logk Log_K_SO4-2_HSO4- 1.0 + -add_logk Log_alpha_D_HSO4-/H3O+ 1.0 + + [34S]O4-2 + H2DO+ = D[34S]O4- + H2O + log_k -0.477121254719 # -log10(3) + -add_logk Log_K_SO4-2_HSO4- 1.0 + -add_logk Log_alpha_D_HSO4-/H3O+ 1.0 + -add_logk Log_alpha_34S_HSO4-/SO4-2 1.0 + + [34S]O4-2 + 9 H3O+ + 8 e- = H[34S]- + 13 H2O + -add_logk Log_K_SO4-2_HS- 1.0 + -add_logk Log_alpha_34S_HS-/SO4-2 1.0 + -gamma 3.5000 0.0000 + + HS- + H2DO+ = DS- + H3O+ + log_k -0.477121254719 # -log10(3) + -add_logk Log_alpha_D_HS-/H3O+ 1.0 + -mole_balance DS(-2) + -gamma 3.5000 0.0000 + + H2DO+ + HS- + [34S]O4-2 = D[34S]- + H3O+ + SO4-2 + log_k -0.477121254719 # -log10(3) + -add_logk Log_alpha_D_HS-/H3O+ 1.0 + -add_logk Log_alpha_34S_HS-/SO4-2 1.0 + -gamma 3.5000 0.0000 + -mole_balance D[34S](-2) + + DS- + H3O+ = HDS + H2O + log_k 0.301029995663 # log10(2) + -add_logk Log_K_HS-_H2S 1.0 + -add_logk Log_alpha_D_H2S(aq)/HS- 1.0 + -mole_balance HDS(-2) + + DS- + H2DO+ = D2S + H2O + log_k -0.477121254719 # -log10(3) + -add_logk Log_K_HS-_H2S 1.0 + -add_logk Log_alpha_D_H2S(aq)/HS- 2.0 + -add_logk Log_alpha_D_HS-/H3O+ 1.0 + -mole_balance D2S(-2) + + H[34S]- + H3O+ = H2[34S] + H2O + -add_logk Log_K_HS-_H2S 1.0 + -add_logk Log_alpha_34S_H2S(aq)/HS- 1.0 + -mole_balance H2[34S](-2) + + D[34S]- + H3O+ = HD[34S] + H2O + log_k 0.301029995663 # log10(2) + -add_logk Log_K_HS-_H2S 1.0 + -add_logk Log_alpha_34S_H2S(aq)/HS- 1.0 + -add_logk Log_alpha_D_H2S(aq)/HS- 1.0 + -mole_balance HD[34S](-2) + + D[34S]- + H2DO+ = D2[34S] + H2O + log_k -0.477121254719 # -log10(3) + -add_logk Log_K_HS-_H2S 1.0 + -add_logk Log_alpha_D_H2S(aq)/HS- 2.0 + -add_logk Log_alpha_D_HS-/H3O+ 1.0 + -add_logk Log_alpha_34S_H2S(aq)/HS- 1.0 + -mole_balance D2[34S](-2) + + H[34S]- + H2O = [34S]-2 + H3O+ + -add_logk Log_K_HS-_S-2 1.0 + -add_logk Log_alpha_34S_S-2/HS- 1.0 + -gamma 5.0000 0.0000 + + Ca+2 + [34S]O4-2 = Ca[34S]O4 + log_k 2.300 + delta_h 1.650 kcal + + Ca+2 + H[34S]O4- = CaH[34S]O4+ + log_k 1.08 + + Ca+2 + DSO4- = CaDSO4+ + log_k 1.08 + + Mg+2 + [34S]O4-2 = Mg[34S]O4 + log_k 2.370 + delta_h 4.550 kcal + + Na+ + [34S]O4-2 = Na[34S]O4- + log_k 0.700 + delta_h 1.120 kcal + + K+ + [34S]O4-2 = K[34S]O4- + log_k 0.850 + delta_h 2.250 kcal + -analytical 3.106 0.0 -673.6 +PHASES + H2[34S](g) + H2[34S] = H2[34S] + -add_logk Log_KH_H2S(g) 1.0 + -add_logk Log_alpha_34S_H2S(aq)/H2S(g) 1.0 + + HDS(g) + HDS = HDS + -add_logk Log_KH_H2S(g) 1.0 + -add_logk Log_alpha_D_H2S(aq)/H2S(g) 1.0 + + D2S(g) + D2S = D2S + -add_logk Log_KH_H2S(g) 1.0 + -add_logk Log_alpha_D_H2S(aq)/H2S(g) 2.0 + + HD[34S](g) + HD[34S] = HD[34S] + -add_logk Log_KH_H2S(g) 1.0 + -add_logk Log_alpha_34S_H2S(aq)/H2S(g) 1.0 + -add_logk Log_alpha_D_H2S(aq)/H2S(g) 1.0 + + D2[34S](g) + D2[34S] = D2[34S] + -add_logk Log_KH_H2S(g) 1.0 + -add_logk Log_alpha_34S_H2S(aq)/H2S(g) 1.0 + -add_logk Log_alpha_D_H2S(aq)/H2S(g) 2.0 + + Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.580 + delta_h -0.109 kcal + -analytic 68.2401 0.0 -3221.51 -25.0627 + + Ca[34S]O4:2H2O + Ca[34S]O4:2H2O = Ca+2 + [34S]O4-2 + 2 H2O + -add_logk Log_K_Gypsum + -add_logk Log_alpha_34S_SO4-2/Gypsum + + Ca[34S]O4 + Ca[34S]O4 = Ca+2 + [34S]O4-2 + -add_logk Log_K_Anhydrite + -add_logk Log_alpha_34S_SO4-2/Anhydrite + + CaSO4:H2O:HDO + CaSO4:H2O:HDO = Ca+2 + SO4-2 + H2O + HDO + -add_logk Log_K_Gypsum + -add_logk Log_alpha_D_H2O/Gypsum + +# +# Nitrogen system +# +SOLUTION_MASTER_SPECIES +[15N] [15N]O3- 0 [15N]O3 15.00010897312 +[15N](5) [15N]O3- 0 [15N] +[15N](3) [15N]O2- 0 [15N] +[15N](0) [15N]N 0 [15N] +[15N](-3) [15N]H4+ 0 [15N] + + +ISOTOPES +N + # Coplen and others, 2002 + -isotope [15N] permil 0.003676867 # Air + -isotope [15N](5) permil 0.003676867 # Air + -isotope [15N](3) permil 0.003676867 # Air + -isotope [15N](0) permil 0.003676867 # Air + -isotope [15N](-3) permil 0.003676867 # Air +N(5) + -isotope [15N](5) permil 0.003676867 # Air +N(3) + -isotope [15N](3) permil 0.003676867 # Air +N(0) + -isotope [15N](0) permil 0.003676867 # Air +N(-3) + -isotope [15N](-3) permil 0.003676867 # Air + +ISOTOPE_RATIOS + R(15N)_NO3- [15N] + R(15N)_N2 [15N] + R(15N)_NH3 [15N] + R(15N)_NH4+ [15N] + R(15N)_NH3(g) [15N] + R(D)_NH3 D + R(D)_NH4+ D + R(D)_NH3(g) D + +ISOTOPE_ALPHAS + Alpha_15N_N2/NO3- Log_alpha_15N_N2/NO3- + Alpha_15N_NH4+/NO3- Log_alpha_15N_NH4+/NO3- + +CALCULATE_VALUES + R(15N)_NO3- + -start +10 ratio = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 100 +30 total_15N = TOT("[15N](5)") +40 total_N = TOT("N(5)") +50 if (total_N <= 0) THEN GOTO 100 +60 ratio = total_15N/total_N +100 save ratio + -end + + R(15N)_N2 + -start +10 ratio = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 100 +30 total_15N = TOT("[15N](0)") +40 total_N = TOT("N(0)") +50 if (total_N <= 0) THEN GOTO 100 +60 ratio = total_15N/total_N +100 save ratio + -end + + R(15N)_NH3 + -start +10 ratio = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 100 +30 total_15N = sum_species("{[15N],N}{H,D,T}3","[15N]") +40 total_N = sum_species("{[15N],N}{H,D,T}3","N") +50 if (total_N <= 0) THEN GOTO 100 +60 ratio = total_15N/total_N +100 save ratio + -end + + R(15N)_NH4+ + -start +10 ratio = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 100 +30 total_15N = sum_species("*{[15N],N}{H,D,T}4*","[15N]") +40 total_N = sum_species("*{[15N],N}{H,D,T}4*","N") +50 if (total_N <= 0) THEN GOTO 100 +60 ratio = total_15N/total_N +100 save ratio + -end + + R(D)_NH3 + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("{[15N],N}{H,D,T}3","D") +40 total_H = sum_species("{[15N],N}{H,D,T}3","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + + R(D)_NH4+ + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 100 +30 total_D = sum_species("*{[15N],N}{H,D,T}4*","D") +40 total_H = sum_species("*{[15N],N}{H,D,T}4*","H") +50 if (total_H <= 0) THEN GOTO 100 +60 ratio = total_D/total_H +100 save ratio + -end + + Alpha_15N_N2/NO3- + -start +10 alpha = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 1000 +30 if (TOT("N(5)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(15N)_N2") +60 r2 = CALC_VALUE("R(15N)_NO3-") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + + Alpha_15N_NH4+/NO3- + -start +10 alpha = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 1000 +30 if (TOT("N(5)") <= 0) THEN GOTO 1000 +50 r1 = CALC_VALUE("R(15N)_NH4+") +60 r2 = CALC_VALUE("R(15N)_NO3-") +70 if (r2 <= 0) THEN GOTO 1000 +80 if (r1 <= -9999) THEN GOTO 1000 +90 alpha = r1/r2 +1000 save alpha + -end + + R(15N)_NH3(g) + -start +10 ratio = -9999.999 +20 if (TOT("[15N]") <= 0) THEN GOTO 1000 +30 if (GAS("NH3(g)") <= 0) THEN GOTO 1000 +40 total_15N = SUM_GAS("[15N]{H,D,T}3", "[15N]") +50 total_N = SUM_GAS("N{H,D,T}3", "N") +60 if (total_N <= 0) THEN GOTO 1000 +70 ratio = total_15N/total_N +1000 save ratio + -end + + R(D)_NH3(g) + -start +10 ratio = -9999.999 +20 if (TOT("D") <= 0) THEN GOTO 1000 +30 if (GAS("NH3(g)") <= 0) THEN GOTO 1000 +40 total_D = SUM_GAS("{[15N],N}{H,D,T}3", "D") +50 total_H = SUM_GAS("{[15N],N}{H,D,T}3", "H") +60 if (total_H <= 0) THEN GOTO 1000 +70 ratio = total_D/total_H +1000 save ratio + -end + +NAMED_EXPRESSIONS + Log_K_NO3-_N2 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O + log_k 207.080 + delta_h -312.130 kcal + + Log_K_NH4+_NH3 NH4+ + H2O = NH3 + H3O+ + log_k -9.252 + delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + + Log_K_NO3-_NH4+ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 + delta_h -187.055 kcal + + Log_K_NO3-_NO2- NO3- + 2 H3O+ + 2 e- = NO2- + 3H2O + log_k 28.570 + delta_h -43.760 kcal + + Log_KH_N2(g) N2(g) = N2 + log_k -3.260 + delta_h -1.358 kcal + + Log_KH_NH3(g) NH3(g) = NH3 + log_k 1.770 + delta_h -8.170 kcal + + Log_alpha_15N_N2/NO3- + -ln_alpha1000 0.0 + + Log_alpha_15N_NH4+/NO3- + -ln_alpha1000 0.0 + + Log_alpha_15N_N2/NO3- + -ln_alpha1000 0.0 + + Log_alpha_D_NH4+/H3O+ + -ln_alpha1000 0.0 + + Log_alpha_15N_NO2-/NO3- + -ln_alpha1000 0.0 + + Log_alpha_15N_NH3/NH4+ + -ln_alpha1000 0.0 + + Log_alpha_D_NH3/NH4+ + -ln_alpha1000 0.0 + + Log_alpha_15N_N2(aq)_N2(g) + -ln_alpha1000 0.0 + + Log_alpha_15N_NH3(aq)_NH3(g) + -ln_alpha1000 0.0 + + Log_alpha_D_NH3(aq)_NH3(g) + -ln_alpha1000 0.0 + +SOLUTION_SPECIES +NO3- + 2 H3O+ + 2 e- = NO2- + 3H2O + -add_logk Log_K_NO3-_NO2- 1.0 +# log_k 28.570 +# delta_h -43.760 kcal + -gamma 3.0000 0.0000 + +2 NO3- + 12 H3O+ + 10e- = N2 + 18 H2O + -add_log_k Log_K_NO3-_N2 1.0 + +NH4+ + H2O = NH3 + H3O+ + -add_log_k Log_K_NH4+_NH3 1.0 + +NO3- + 10 H3O+ + 8 e- = NH4+ + 13 H2O + -add_log_k Log_K_NO3-_NH4+ 1.0 + -gamma 2.5000 0.0000 + +NH4+ + SO4-2 = NH4SO4- + log_k 1.11 + +[15N]O3- = [15N]O3- + -log_k 0.0 + -gamma 3.0000 0.0000 + +NO3- + [15N]O3- + 12H3O+ + 10e- = [15N]N + 18H2O + log_k 0.301029995663 # log10(2) + -add_logk Log_K_NO3-_N2 1.0 + -add_logk Log_alpha_15N_N2/NO3- 1.0 + -mole_balance [15N](0)N(0) + + +N2 + 2[15N]O3- = [15N]2 + 2NO3- + -add_logk Log_alpha_15N_N2/NO3- 2.0 + -mole_balance [15N](0)2 + + +[15N]O3- + 10H3O+ + 8e- = [15N]H4+ + 13H2O + -add_logk Log_K_NO3-_NH4+ 1.0 + -add_logk Log_alpha_15N_NH4+/NO3- 1.0 + -mole_balance [15N](-3)H4 + -gamma 2.5000 0.0000 + +[15N]O3- + 2 H3O+ + 2 e- = [15N]O2- + 3H2O + -add_logk Log_K_NO3-_NO2- 1.0 + -add_logk Log_alpha_15N_NO2-/NO3- 1.0 + delta_h -43.760 kcal + -gamma 3.0000 0.0000 + +2[15N]O3- + N2 = [15N]2 + 2NO3- + -add_logk Log_alpha_15N_N2/NO3- 2.0 + -mole_balance [15N](0)2 + +NH4+ + H2DO+ = NH3D+ + H3O+ + log_k 0.124938736682999329 # log10(4/3) + -add_logk Log_alpha_D_NH4+/H3O+ 1.0 + -gamma 2.5000 0.0000 + +NH4+ + HD2O+ = NH2D2+ + H3O+ + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_D_NH4+/H3O+ 2.0 + -gamma 2.5000 0.0000 + +NH4+ + D3O+ = NHD3+ + H3O+ + log_k 0.602059991327962396 # log10(4) + -add_logk Log_alpha_D_NH4+/H3O+ 3.0 + -gamma 2.5000 0.0000 + +NH4+ + 4H2DO+ = ND4+ + 4H3O+ + log_k -1.908485018878649742 # -4*(log10(3)) + -add_logk Log_alpha_D_NH4+/H3O+ 4.0 + -gamma 2.5000 0.0000 + +[15N]H4+ + H2O = [15N]H3 + H3O+ + -add_logk Log_K_NH4+_NH3 1.0 + -add_logk Log_alpha_15N_NH3/NH4+ 1.0 + +NH3D+ + H2O = NH2D + H3O+ + logk -0.124938736682999329 # log10(3/4) + -add_logk Log_K_NH4+_NH3 1.0 + -add_logk Log_alpha_D_NH3/NH4+ 1.0 + +NH2D2+ + H2O = NHD2 + H3O+ + logk -0.301029995663 # log10(1/2) + -add_logk Log_K_NH4+_NH3 1.0 + -add_logk Log_alpha_D_NH3/NH4+ 2.0 + +NHD3+ + H2O = ND3 + H3O+ + logk -0.6020599913279623960000 # log10(1/4) + -add_logk Log_K_NH4+_NH3 1.0 + -add_logk Log_alpha_D_NH3/NH4+ 3.0 + +[15N]H4+ + H2DO+ = [15N]H3D+ + H3O+ + log_k 0.124938736682999329 # log10(4/3) + -add_logk Log_alpha_D_NH4+/H3O+ 1.0 + -gamma 2.5000 0.0000 + +[15N]H4+ + HD2O+ = [15N]H2D2+ + H3O+ + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_D_NH4+/H3O+ 2.0 + -gamma 2.5000 0.0000 + +[15N]H4+ + D3O+ = [15N]HD3+ + H3O+ + log_k 0.602059991327962396 # log10(4) + -add_logk Log_alpha_D_NH4+/H3O+ 3.0 + -gamma 2.5000 0.0000 + +[15N]H4+ + 4H2DO+ = [15N]D4+ + 4H3O+ + log_k -1.908485018878649742 # -4*(log10(3)) + -add_logk Log_alpha_D_NH4+/H3O+ 4.0 + -gamma 2.5000 0.0000 + +[15N]H3D+ + H2O = [15N]H2D + H3O+ + logk -0.124938736682999329 # log10(3/4) + -add_logk Log_K_NH4+_NH3 1.0 + -add_logk Log_alpha_15N_NH3/NH4+ 1.0 + -add_logk Log_alpha_D_NH3/NH4+ 1.0 + +[15N]H2D2+ + H2O = [15N]HD2 + H3O+ + logk -0.301029995663 # log10(1/2) + -add_logk Log_K_NH4+_NH3 1.0 + -add_logk Log_alpha_15N_NH3/NH4+ 1.0 + -add_logk Log_alpha_D_NH3/NH4+ 2.0 + +[15N]HD3+ + H2O = [15N]D3 + H3O+ + logk -0.6020599913279623960000 # log10(1/4) + -add_logk Log_K_NH4+_NH3 1.0 + -add_logk Log_alpha_15N_NH3/NH4+ 1.0 + -add_logk Log_alpha_D_NH3/NH4+ 3.0 + + +PHASES +N2(g) + N2 = N2 + -add_logk Log_KH_N2(g) 1.0 + +[15N]N(g) + [15N]N = [15N]N + -add_logk Log_KH_N2(g) 1.0 + -add_logk Log_alpha_15N_N2(aq)_N2(g) 1.0 + +[15N]2(g) + [15N]2 = [15N]2 + -add_logk Log_KH_N2(g) 1.0 + -add_logk Log_alpha_15N_N2(aq)_N2(g) 2.0 + +NH3(g) + NH3 = NH3 + -add_logk Log_KH_NH3(g) 1.0 + +[15N]H3(g) + [15N]H3 = [15N]H3 + -add_logk Log_KH_NH3(g) 1.0 + -add_logk Log_alpha_15N_NH3(aq)_NH3(g) 1.0 + +NH2D(g) + NH2D = NH2D + -add_logk Log_KH_NH3(g) 1.0 + -add_logk Log_alpha_D_NH3(aq)_NH3(g) 1.0 + +NHD2(g) + NHD2 = NHD2 + -add_logk Log_KH_NH3(g) 1.0 + -add_logk Log_alpha_D_NH3(aq)_NH3(g) 2.0 + +ND3(g) + ND3 = ND3 + -add_logk Log_KH_NH3(g) 1.0 + -add_logk Log_alpha_D_NH3(aq)_NH3(g) 3.0 + +[15N]H2D(g) + [15N]H2D = [15N]H2D + -add_logk Log_KH_NH3(g) 1.0 + -add_logk Log_alpha_D_NH3(aq)_NH3(g) 1.0 + -add_logk Log_alpha_15N_NH3(aq)_NH3(g) 1.0 + +[15N]HD2(g) + [15N]HD2 = [15N]HD2 + -add_logk Log_KH_NH3(g) 1.0 + -add_logk Log_alpha_D_NH3(aq)_NH3(g) 2.0 + -add_logk Log_alpha_15N_NH3(aq)_NH3(g) 1.0 + +[15N]D3(g) + [15N]D3 = [15N]D3 + -add_logk Log_KH_NH3(g) 1.0 + -add_logk Log_alpha_D_NH3(aq)_NH3(g) 3.0 + -add_logk Log_alpha_15N_NH3(aq)_NH3(g) 1.0 + +END diff --git a/llnl-organics/llnl_organics.dat b/llnl-organics/llnl_organics.dat new file mode 100644 index 00000000..d88d35d9 --- /dev/null +++ b/llnl-organics/llnl_organics.dat @@ -0,0 +1,22834 @@ +# $Id: llnl.dat 4023 2010-02-09 21:02:42Z dlpark $ +#Data are from 'thermo.com.V8.R6.230' prepared by Jim Johnson at +#Lawrence Livermore National Laboratory, in Geochemist's Workbench +#format. Converted to Phreeqc format by Greg Anderson with help from +#David Parkhurst. A few organic species have been omitted. + +#Delta H of reaction calculated from Delta H of formations given in +#thermo.com.V8.R6.230 (8 Mar 2000). + +#Note that species have various valid temperature ranges, noted in +#the Range parameter. However, Phreeqc at present makes no use of +#this parameter, so it is the user's responsibility to remain in the +#valid temperature range for all the data used. + +#This version is relatively untested. Kindly send comments or +#corrections to Greg Anderson at greg@geology.utoronto.ca. + +LLNL_AQUEOUS_MODEL_PARAMETERS +-temperatures + 0.0100 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 +#debye huckel a (adh) +-dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) +-dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +-bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0.0000 +#cco2 (coefficients for the Drummond (1981) polynomial) +-co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 +NAMED_EXPRESSIONS +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# + Log_K_O2 + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 +# Enthalpy of formation: -2.9 kcal/mol + -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 +# Range: 0-300 + + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw + +Acetate CH3COO- 0.0 CH3COO- 59.0252 +Ag Ag+ 0.0 Ag 107.8682 +Ag(1) Ag+ 0 Ag +Ag(2) Ag+2 0 Ag +Al Al+3 0.0 Al 26.9815 +Alkalinity HCO3- 1.0 Ca0.5(CO3)0.5 50.05 +Am Am+3 0.0 Am 243.0000 +Am(+2) Am+2 0.0 Am +Am(+3) Am+3 0.0 Am +Am(+4) Am+4 0.0 Am +Am(+5) AmO2+ 0.0 Am +Am(+6) AmO2+2 0.0 Am +Ar Ar 0.0 Ar 39.948 +As H2AsO4- 0.0 As 74.9216 +As(-3) AsH3 0.0 As +As(+3) H2AsO3- 0.0 As +As(+5) H2AsO4- 0.0 As +Au Au+ 0.0 Au 196.9665 +Au(+1) Au+ 0.0 Au +Au(+3) Au+3 0.0 Au +#B H3BO3 0.0 B 10.811 +B B(OH)3 0.0 B 10.811 +B(3) B(OH)3 0 B +B(-5) BH4- 0 B +Ba Ba+2 0.0 Ba 137.3270 +Be Be+2 0.0 Be 9.0122 +Br Br- 0.0 Br 79.904 +Br(-03) Br3- 0 Br +Br(-1) Br- 0 Br +Br(0) Br2 0 Br +Br(1) BrO- 0 Br +Br(5) BrO3- 0 Br +Br(7) BrO4- 0 Br +C(-4) CH4 0.0 CH4 +C(-3) C2H6 0.0 C2H6 +C(-2.667) C3H8 0 C3H8 +C(-2) C2H4 0.0 C2H4 +C(-1.14) C7H8 0 C7H8 +C(-1) C6H6 0 C6H6 +C(-0.667) C6H5OH 0 C6H5OH +C(-.286) C7H6O2 0 C7H6O2 +C HCO3- 1.0 HCO3 12.0110 +C(+1) C3H7COOH 0 C3H7COOH +C(+2) CO 0 C +C(+4) HCO3- 1.0 HCO3 +Ca Ca+2 0.0 Ca 40.078 +Cyanide Cyanide- 1.0 CN 26. +Cd Cd+2 0.0 Cd 112.411 +Ce Ce+3 0.0 Ce 140.115 +Ce(+2) Ce+2 0.0 Ce +Ce(+3) Ce+3 0.0 Ce +Ce(+4) Ce+4 0.0 Ce +Cl Cl- 0.0 Cl 35.4527 +Cl(-1) Cl- 0 Cl +Cl(1) ClO- 0 Cl +Cl(3) ClO2- 0 Cl +Cl(5) ClO3- 0 Cl +Cl(7) ClO4- 0 Cl +Co Co+2 0.0 Co 58.9332 +Co(+2) Co+2 0.0 Co +Co(+3) Co+3 0.0 Co +Cr CrO4-2 0.0 CrO4-2 51.9961 +Cr(+2) Cr+2 0.0 Cr +Cr(+3) Cr+3 0.0 Cr +Cr(+5) CrO4-3 0.0 Cr +Cr(+6) CrO4-2 0.0 Cr +Cs Cs+ 0.0 Cs 132.9054 +Cu Cu+2 0.0 Cu 63.546 +Cu(+1) Cu+1 0.0 Cu +Cu(+2) Cu+2 0.0 Cu +Dy Dy+3 0.0 Dy 162.50 +Dy(+2) Dy+2 0.0 Dy +Dy(+3) Dy+3 0.0 Dy +E e- 0.0 0.0 0.0 +Er Er+3 0.0 Er 167.26 +Er(+2) Er+2 0.0 Er +Er(+3) Er+3 0.0 Er +#Ethylene C2H4 0.0 C2H4 28.0536 +Eu Eu+3 0.0 Eu 151.965 +Eu(+2) Eu+2 0.0 Eu +Eu(+3) Eu+3 0.0 Eu +F F- 0.0 F 18.9984 +Fe Fe+2 0.0 Fe 55.847 +Fe(+2) Fe+2 0.0 Fe +Fe(+3) Fe+3 -2.0 Fe +Ga Ga+3 0.0 Ga 69.723 +Gd Gd+3 0.0 Gd 157.25 +Gd(+2) Gd+2 0.0 Gd +Gd(+3) Gd+3 0.0 Gd +H H+ -1. H 1.0079 +H(0) H2 0.0 H +H(+1) H+ -1. 0.0 +He He 0.0 He 4.0026 +He(0) He 0.0 He +Hf Hf+4 0.0 Hf 178.49 +Hg Hg+2 0.0 Hg 200.59 +Hg(+1) Hg2+2 0.0 Hg +Hg(+2) Hg+2 0.0 Hg +Ho Ho+3 0.0 Ho 164.9303 +Ho(+2) Ho+2 0.0 Ho +Ho(+3) Ho+3 0.0 Ho +I I- 0.0 I 126.9045 +I(-03) I3- 0 I +I(-1) I- 0.0 I +I(+1) IO- 0.0 I +I(+5) IO3- 0.0 I +I(+7) IO4- 0.0 I +In In+3 0.0 In 114.82 +K K+ 0.0 K 39.0983 +Kr Kr 0.0 Kr 83.80 +Kr(0) Kr 0.0 Kr +La La+3 0.0 La 138.9055 +La(2) La+2 0 La +La(3) La+3 0 La +Li Li+ 0.0 Li 6.9410 +Lu Lu+3 0.0 Lu 174.967 +Mg Mg+2 0.0 Mg 24.305 +Mn Mn+2 0.0 Mn 54.938 +Mn(+2) Mn+2 0.0 Mn +Mn(+3) Mn+3 0.0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0.0 Mo 95.94 +N NH3 1.0 N 14.0067 +N(-3) NH3 1.0 N +N(-03) N3- 0.0 N +N(0) N2 0.0 N +N(+3) NO2- 0.0 N +N(+5) NO3- 0.0 N +Na Na+ 0.0 Na 22.9898 +Nd Nd+3 0.0 Nd 144.24 +Nd(+2) Nd+2 0.0 Nd +Nd(+3) Nd+3 0.0 Nd +Ne Ne 0.0 Ne 20.1797 +#Ne(0) Ne 0.0 Ne +Ni Ni+2 0.0 Ni 58.69 +Np Np+4 0.0 Np 237.048 +Np(+3) Np+3 0.0 Np +Np(+4) Np+4 0.0 Np +Np(+5) NpO2+ 0.0 Np +Np(+6) NpO2+2 0.0 Np +O H2O 0.0 O 15.994 +O(-2) H2O 0.0 0.0 +O(0) O2 0.0 O +O_phthalate O_phthalate-2 0 1 1 +P HPO4-2 2.0 P 30.9738 +P(-3) PH4+ 0 P +P(5) HPO4-2 2.0 P +Pb Pb+2 0.0 Pb 207.20 +Pb(+2) Pb+2 0.0 Pb +Pb(+4) Pb+4 0.0 Pb +Pd Pd+2 0.0 Pd 106.42 +Pm Pm+3 0.0 Pm 147.00 +Pm(+2) Pm+2 0.0 Pm +Pm(+3) Pm+3 0.0 Pm +Pr Pr+3 0.0 Pr 140.9076 +Pr(+2) Pr+2 0.0 Pr +Pr(+3) Pr+3 0.0 Pr +Pu Pu+4 0.0 Pu 244.00 +Pu(+3) Pu+3 0.0 Pu +Pu(+4) Pu+4 0.0 Pu +Pu(+5) PuO2+ 0.0 Pu +Pu(+6) PuO2+2 0.0 Pu +Ra Ra+2 0.0 Ra 226.025 +Rb Rb+ 0.0 Rb 85.4678 +Re ReO4- 0.0 Re 186.207 +Rn Rn 0.0 Rn 222.00 +Ru RuO4-2 0.0 Ru 101.07 +Ru(+2) Ru+2 0.0 Ru +Ru(+3) Ru+3 0.0 Ru +Ru(+4) Ru(OH)2+2 0.0 Ru +Ru(+6) RuO4-2 0.0 Ru +Ru(+7) RuO4- 0.0 Ru +Ru(+8) RuO4 0.0 Ru +S SO4-2 0.0 SO4 32.066 +S(-2) HS- 1.0 S +S(+2) S2O3-2 0.0 S +S(+3) S2O4-2 0.0 S +S(+4) SO3-2 0.0 S +S(+5) S2O5-2 0.0 S +S(+6) SO4-2 0.0 SO4 +S(+7) S2O8-2 0.0 S +S(+8) HSO5- 0.0 S +Sb Sb(OH)3 0.0 Sb 121.75 +Sc Sc+3 0.0 Sc 44.9559 +Se SeO3-2 0.0 Se 78.96 +Se(-2) HSe- 0.0 Se +Se(+4) SeO3-2 0.0 Se +Se(+6) SeO4-2 0.0 Se +Si SiO2 0.0 SiO2 28.0855 +Sm Sm+3 0.0 Sm 150.36 +Sm(+2) Sm+2 0.0 Sm +Sm(+3) Sm+3 0.0 Sm +Sn Sn+2 0.0 Sn 118.71 +Sn(+2) Sn+2 0.0 Sn +Sn(+4) Sn+4 0.0 Sn +Sr Sr+2 0.0 Sr 87.62 +Tb Tb+3 0.0 Tb 158.9253 +Tb(+2) Tb+2 0.0 Tb +Tb(+3) Tb+3 0.0 Tb +Tc TcO4- 0.0 Tc 98.00 +Tc(+3) Tc+3 0.0 Tc +Tc(+4) TcO+2 0.0 Tc +Tc(+5) TcO4-3 0.0 Tc +Tc(+6) TcO4-2 0.0 Tc +Tc(+7) TcO4- 0.0 Tc +Thiocyanate Thiocyanate- 0.0 SCN 58. +Th Th+4 0.0 Th 232.0381 +Ti Ti(OH)4 0.0 Ti 47.88 +Tl Tl+ 0.0 Tl 204.3833 +Tl(+1) Tl+ 0.0 Tl +Tl(+3) Tl+3 0.0 Tl +Tm Tm+3 0.0 Tm 168.9342 +Tm(+2) Tm+2 0.0 Tm +Tm(+3) Tm+3 0.0 Tm +U UO2+2 0.0 U 238.0289 +U(+3) U+3 0.0 U +U(+4) U+4 0.0 U +U(+5) UO2+ 0.0 U +U(+6) UO2+2 0.0 U +V VO+2 0.0 V 50.9415 +V(+3) V+3 0.0 V +V(+4) VO+2 0.0 V +V(+5) VO2+ 0.0 V +W WO4-2 0.0 W 183.85 +Xe Xe 0.0 Xe 131.29 +Xe(0) Xe 0.0 Xe +Y Y+3 0.0 Y 88.9059 +Yb Yb+3 0.0 Yb 173.04 +Yb(+2) Yb+2 0.0 Yb +Yb(+3) Yb+3 0.0 Yb +Zn Zn+2 0.0 Zn 65.39 +Zr Zr(OH)2+2 0.0 Zr 91.224 + +SOLUTION_SPECIES + +#HAcetate = HAcetate +# -llnl_gamma 3.0000 +# log_k 0 +# -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate +# Enthalpy of formation: -116.1 kcal/mol +CH3COO- = CH3COO- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction CH3COO- +# Enthalpy of formation: -116.374 kcal/mol +Ag+ = Ag+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+ +# Enthalpy of formation: 25.275 kcal/mol +Al+3 = Al+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3 +# Enthalpy of formation: -128.681 kcal/mol +Am+3 = Am+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3 +# Enthalpy of formation: -616.7 kJ/mol +Ar = Ar + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar +# Enthalpy of formation: -2.87 kcal/mol +Au+ = Au+ + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+ +# Enthalpy of formation: 47.58 kcal/mol +B(OH)3 = B(OH)3 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3 +# Enthalpy of formation: -256.82 kcal/mol +Ba+2 = Ba+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 +# Enthalpy of formation: -128.5 kcal/mol +Be+2 = Be+2 + -llnl_gamma 8.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2 +# Enthalpy of formation: -91.5 kcal/mol +Br- = Br- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br- +# Enthalpy of formation: -29.04 kcal/mol +Ca+2 = Ca+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2 +# Enthalpy of formation: -129.8 kcal/mol +Cd+2 = Cd+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 +# Enthalpy of formation: -18.14 kcal/mol +Ce+3 = Ce+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 +# Enthalpy of formation: -167.4 kcal/mol +Cl- = Cl- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl- +# Enthalpy of formation: -39.933 kcal/mol +Co+2 = Co+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2 +# Enthalpy of formation: -13.9 kcal/mol +CrO4-2 = CrO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2 +# Enthalpy of formation: -210.6 kcal/mol +Cs+ = Cs+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+ +# Enthalpy of formation: -61.67 kcal/mol +Cu+2 = Cu+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2 +# Enthalpy of formation: 15.7 kcal/mol +Dy+3 = Dy+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3 +# Enthalpy of formation: -166.5 kcal/mol +e- = e- + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction e- +# Enthalpy of formation: -0 kJ/mol +Er+3 = Er+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3 +# Enthalpy of formation: -168.5 kcal/mol +#Ethylene = Ethylene +# -llnl_gamma 3.0000 +# log_k 0 +# -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene +# Enthalpy of formation: 8.57 kcal/mol +Eu+3 = Eu+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3 +# Enthalpy of formation: -144.7 kcal/mol +F- = F- + -llnl_gamma 3.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction F- +# Enthalpy of formation: -80.15 kcal/mol +Fe+2 = Fe+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2 +# Enthalpy of formation: -22.05 kcal/mol +Ga+3 = Ga+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3 +# Enthalpy of formation: -50.6 kcal/mol +Gd+3 = Gd+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3 +# Enthalpy of formation: -164.2 kcal/mol +H+ = H+ + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ +# Enthalpy of formation: -0 kJ/mol +He = He + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction He +# Enthalpy of formation: -0.15 kcal/mol +H2AsO4- = H2AsO4- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4- +# Enthalpy of formation: -217.39 kcal/mol +HCO3- = HCO3- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3- +# Enthalpy of formation: -164.898 kcal/mol +HPO4-2 = HPO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2 +# Enthalpy of formation: -308.815 kcal/mol +Hf+4 = Hf+4 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4 +# Enthalpy of formation: -0 kcal/mol +Hg+2 = Hg+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2 +# Enthalpy of formation: 40.67 kcal/mol +Ho+3 = Ho+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3 +# Enthalpy of formation: -169 kcal/mol +I- = I- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction I- +# Enthalpy of formation: -13.6 kcal/mol +In+3 = In+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3 +# Enthalpy of formation: -25 kcal/mol +K+ = K+ + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+ +# Enthalpy of formation: -60.27 kcal/mol +Kr = Kr + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr +# Enthalpy of formation: -3.65 kcal/mol +La+3 = La+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3 +# Enthalpy of formation: -169.6 kcal/mol +Li+ = Li+ + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+ +# Enthalpy of formation: -66.552 kcal/mol +Lu+3 = Lu+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3 +# Enthalpy of formation: -167.9 kcal/mol +Mg+2 = Mg+2 + -llnl_gamma 8.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2 +# Enthalpy of formation: -111.367 kcal/mol +Mn+2 = Mn+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2 +# Enthalpy of formation: -52.724 kcal/mol +MoO4-2 = MoO4-2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2 +# Enthalpy of formation: -238.5 kcal/mol +NH3 = NH3 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3 +# Enthalpy of formation: -19.44 kcal/mol +Na+ = Na+ + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+ +# Enthalpy of formation: -57.433 kcal/mol +Nd+3 = Nd+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3 +# Enthalpy of formation: -166.5 kcal/mol +Ne = Ne + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne +# Enthalpy of formation: -0.87 kcal/mol +Ni+2 = Ni+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2 +# Enthalpy of formation: -12.9 kcal/mol +Np+4 = Np+4 + -llnl_gamma 5.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4 +# Enthalpy of formation: -556.001 kJ/mol +H2O = H2O + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O +# Enthalpy of formation: -68.317 kcal/mol +O_phthalate-2 = O_phthalate-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2 +# Enthalpy of formation: -0 kcal/mol +Pb+2 = Pb+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 +# Enthalpy of formation: 0.22 kcal/mol +Pd+2 = Pd+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2 +# Enthalpy of formation: 42.08 kcal/mol +Pm+3 = Pm+3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3 +# Enthalpy of formation: -688 kJ/mol +Pr+3 = Pr+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3 +# Enthalpy of formation: -168.8 kcal/mol +Pu+4 = Pu+4 + -llnl_gamma 5.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4 +# Enthalpy of formation: -535.893 kJ/mol +Ra+2 = Ra+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2 +# Enthalpy of formation: -126.1 kcal/mol +Rb+ = Rb+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+ +# Enthalpy of formation: -60.02 kcal/mol +ReO4- = ReO4- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4- +# Enthalpy of formation: -188.2 kcal/mol +Rn = Rn + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn +# Enthalpy of formation: -5 kcal/mol +RuO4-2 = RuO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2 +# Enthalpy of formation: -457.075 kJ/mol +SO4-2 = SO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2 +# Enthalpy of formation: -217.4 kcal/mol +Sb(OH)3 = Sb(OH)3 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3 +# Enthalpy of formation: -773.789 kJ/mol +Sc+3 = Sc+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3 +# Enthalpy of formation: -146.8 kcal/mol +SeO3-2 = SeO3-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2 +# Enthalpy of formation: -121.7 kcal/mol +SiO2 = SiO2 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2 +# Enthalpy of formation: -209.775 kcal/mol +Sm+3 = Sm+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3 +# Enthalpy of formation: -165.2 kcal/mol +Sn+2 = Sn+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2 +# Enthalpy of formation: -2.1 kcal/mol +Sr+2 = Sr+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 +# Enthalpy of formation: -131.67 kcal/mol +Tb+3 = Tb+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3 +# Enthalpy of formation: -166.9 kcal/mol +TcO4- = TcO4- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4- +# Enthalpy of formation: -716.269 kJ/mol +Th+4 = Th+4 + -llnl_gamma 11.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4 +# Enthalpy of formation: -183.8 kcal/mol +Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4 +# Enthalpy of formation: -0 kcal/mol +Tl+ = Tl+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+ +# Enthalpy of formation: 1.28 kcal/mol +Tm+3 = Tm+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3 +# Enthalpy of formation: -168.5 kcal/mol +UO2+2 = UO2+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2 +# Enthalpy of formation: -1019 kJ/mol +VO+2 = VO+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2 +# Enthalpy of formation: -116.3 kcal/mol +WO4-2 = WO4-2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2 +# Enthalpy of formation: -257.1 kcal/mol +Xe = Xe + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe +# Enthalpy of formation: -4.51 kcal/mol +Y+3 = Y+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3 +# Enthalpy of formation: -170.9 kcal/mol +Yb+3 = Yb+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3 +# Enthalpy of formation: -160.3 kcal/mol +Zn+2 = Zn+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2 +# Enthalpy of formation: -36.66 kcal/mol +Zr(OH)2+2 = Zr(OH)2+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 +# Enthalpy of formation: -260.717 kcal/mol + +2H2O = O2 + 4H+ + 4e- + -CO2_llnl_gamma + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 +# Enthalpy of formation: -2.9 kcal/mol + -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 +# -Range: 0-300 + + 1.0000 SO4-- + 1.0000 H+ = HS- +2.0000 O2 + -llnl_gamma 3.5 + log_k -138.3169 + -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS- +# Enthalpy of formation: -3.85 kcal/mol + -analytic 2.6251e+001 3.9525e-002 -4.5443e+004 -1.1107e+001 3.1843e+005 +# -Range: 0-300 + + .5000 O2 + 2.0000 HS- = S2-- + H2O +#2 HS- = S2-- +2 H+ + 2e- + -llnl_gamma 4.0 + log_k 33.2673 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.21730E+02 -0.12307E-02 0.10098E+05 -0.88813E+01 0.15757E+03 + -mass_balance S(-2)2 +# -Range: 0-300 +# -add_logk Log_K_O2 0.5 + +2.0000 H+ + 2.0000 SO3-- = S2O3-- + O2 + H2O + -llnl_gamma 4.0 + log_k -40.2906 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.77679E+02 0.65761E-01 -0.15438E+05 -0.34651E+02 -0.24092E+03 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Ag+ + 0.2500 O2 = Ag++ +0.5000 H2O + -llnl_gamma 4.5 + log_k -12.1244 + -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2 +# Enthalpy of formation: 64.2 kcal/mol + -analytic -4.7312e+001 -1.5239e-002 -4.1954e+002 1.6622e+001 -6.5328e+000 +# -Range: 0-300 + + 1.0000 Am+++ + 0.5000 H2O = Am++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -60.3792 + -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2 +# Enthalpy of formation: -354.633 kJ/mol + -analytic 1.4922e+001 3.5993e-003 -2.0987e+004 -2.4146e+000 -3.2749e+002 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Am+++ + 0.2500 O2 = Am++++ +0.5000 H2O + -llnl_gamma 5.5 + log_k -22.7073 + -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4 +# Enthalpy of formation: -406 kJ/mol + -analytic -1.7460e+001 -2.2336e-003 -3.5139e+003 2.9102e+000 -5.4826e+001 +# -Range: 0-300 + + 1.0000 H2O + 1.0000 Am+++ + 0.5000 O2 = AmO2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.384 + -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ +# Enthalpy of formation: -804.26 kJ/mol + -analytic 1.4110e+001 6.9728e-003 -4.2098e+003 -6.0936e+000 -2.1192e+005 +# -Range: 0-300 + + 1.0000 Am+++ + 0.7500 O2 + 0.5000 H2O = AmO2++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -20.862 + -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2 +# Enthalpy of formation: -650.76 kJ/mol + -analytic 5.7163e+001 4.0278e-003 -8.4633e+003 -2.0550e+001 -1.3208e+002 +# -Range: 0-300 + + 1.0000 H2AsO4- + 1.0000 H+ = AsH3 +2.0000 O2 + -llnl_gamma 3.0 + log_k -155.1907 + -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 +# Enthalpy of formation: 10.968 kcal/mol + -analytic 2.8310e+002 9.6961e-002 -5.4830e+004 -1.1449e+002 -9.3119e+002 +# -Range: 0-200 + + 2.0000 H+ + 1.0000 Au+ + 0.5000 O2 = Au+++ +1.0000 H2O + -llnl_gamma 5.0 + log_k -4.3506 + -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3 +# Enthalpy of formation: 96.93 kcal/mol + -analytic -6.8661e+001 -2.6838e-002 4.4549e+003 2.3178e+001 6.9534e+001 +# -Range: 0-300 + + 1.0000 H2O + 1.0000 B(OH)3 = BH4- +2.0000 O2 +1.0000 H+ + -llnl_gamma 4.0 + log_k -237.1028 + -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- +# Enthalpy of formation: 48.131 kJ/mol + -analytic -7.4930e+001 -7.2794e-003 -6.9168e+004 2.9105e+001 -1.0793e+003 +# -Range: 0-300 + + 3.0000 Br- + 2.0000 H+ + 0.5000 O2 = Br3- +1.0000 H2O + -llnl_gamma 4.0 + log_k +7.0696 + -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3- +# Enthalpy of formation: -31.17 kcal/mol + -analytic 1.4899e+002 6.4017e-002 -3.3831e+002 -6.4596e+001 -5.3232e+000 +# -Range: 0-300 + + 1.0000 Br- + 0.5000 O2 = BrO- + -llnl_gamma 4.0 + log_k -10.9167 + -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO- +# Enthalpy of formation: -22.5 kcal/mol + -analytic 5.4335e+001 1.9509e-003 -4.2860e+003 -2.0799e+001 -6.6896e+001 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 Br- = BrO3- + -llnl_gamma 3.5 + log_k -17.1443 + -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3- +# Enthalpy of formation: -16.03 kcal/mol + -analytic 3.7156e+001 -4.7855e-003 -4.6208e+003 -1.4136e+001 -2.1385e+005 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 Br- = BrO4- + -llnl_gamma 4.0 + log_k -33.104 + -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4- +# Enthalpy of formation: 3.1 kcal/mol + -analytic 8.1393e+001 -2.3409e-003 -1.2290e+004 -2.9336e+001 -1.9180e+002 +# -Range: 0-300 + +# 1.0000 NH3 + 1.0000 HCO3- = CN- +2.0000 H2O +0.5000 O2 +# -llnl_gamma 3.0 +# log_k -56.0505 +# -delta_H 344.151 kJ/mol # Calculated enthalpy of reaction CN- +# # Enthalpy of formation: 36 kcal/mol +# -analytic -1.1174e+001 3.8167e-003 -1.7063e+004 4.5349e+000 -2.6625e+002 +# # -Range: 0-300 + +Cyanide- = Cyanide- + log_k 0 + + H+ + HCO3- + H2O = CH4 + 2.0000 O2 + -llnl_gamma 3.0 + log_k -144.1412 + -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4 +# Enthalpy of formation: -21.01 kcal/mol + -analytic -0.41698E+02 0.36584E-01 -0.40675E+05 0.93479E+01 -0.63468E+03 +# -Range: 0-300 + + 2.0000 H+ + 2.0000 HCO3- + H2O = C2H6 + 3.5000 O2 + -llnl_gamma 3.0 + log_k -228.6072 + -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.10777E+02 0.72105E-01 -0.67489E+05 -0.13915E+02 -0.10531E+04 +# -Range: 0-300 + + 2.000 H+ + 2.0000 HCO3- = C2H4 + 3.0000 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4 +# Enthalpy of formation: 24.65 kcal/mol + -analytic -0.30329E+02 0.71187E-01 -0.73140E+05 0.00000E+00 0.00000E+00 +# -Range: 0-300 + + 1.0000 HCO3- + 1.0000 H+ = CO +1.0000 H2O +0.5000 O2 + -llnl_gamma 3.0 + log_k -41.7002 + -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO +# Enthalpy of formation: -28.91 kcal/mol + -analytic 1.0028e+002 4.6877e-002 -1.8062e+004 -4.0263e+001 3.8031e+005 +# -Range: 0-300 + + 1.0000 Ce+++ + 0.5000 H2O = Ce++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -83.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 H+ + 1.0000 Ce+++ + 0.2500 O2 = Ce++++ +0.5000 H2O + -llnl_gamma 5.5 + log_k -7.9154 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Cl- + 0.5000 O2 = ClO- + -llnl_gamma 4.0 + log_k -15.1014 + -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO- +# Enthalpy of formation: -25.6 kcal/mol + -analytic 6.1314e+001 3.4812e-003 -6.0952e+003 -2.3043e+001 -9.5128e+001 +# -Range: 0-300 + + 1.0000 O2 + 1.0000 Cl- = ClO2- + -llnl_gamma 4.0 + log_k -23.108 + -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2- +# Enthalpy of formation: -15.9 kcal/mol + -analytic 3.3638e+000 -6.1675e-003 -4.9726e+003 -2.0467e+000 -2.5769e+005 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.2608 + -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3- +# Enthalpy of formation: -24.85 kcal/mol + -analytic 2.8852e+001 -4.8281e-003 -4.6779e+003 -1.0772e+001 -2.0783e+005 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.7091 + -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4- +# Enthalpy of formation: -30.91 kcal/mol + -analytic 7.0280e+001 -6.8927e-005 -5.5690e+003 -2.6446e+001 -1.6596e+005 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Co++ + 0.2500 O2 = Co+++ +0.5000 H2O + -llnl_gamma 5.0 + log_k -11.4845 + -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3 +# Enthalpy of formation: 22 kcal/mol + -analytic -2.2827e+001 -1.2222e-002 -7.2117e+002 7.0306e+000 -1.1247e+001 +# -Range: 0-300 + + 4.0000 H+ + 1.0000 CrO4-- = Cr++ +2.0000 H2O +1.0000 O2 + -llnl_gamma 4.5 + log_k -21.6373 + -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2 +# Enthalpy of formation: -34.3 kcal/mol + -analytic 6.9003e+001 6.2884e-002 -6.9847e+003 -3.4720e+001 -1.0901e+002 +# -Range: 0-300 + + 5.0000 H+ + 1.0000 CrO4-- = Cr+++ +2.5000 H2O +0.7500 O2 + -llnl_gamma 9.0 + log_k +8.3842 + -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3 +# Enthalpy of formation: -57 kcal/mol + -analytic 5.1963e+001 6.0932e-002 5.4256e+003 -3.2290e+001 8.4645e+001 +# -Range: 0-300 + + 0.5000 H2O + 1.0000 CrO4-- = CrO4--- +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -19.7709 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Cu++ + 0.5000 H2O = Cu+ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -18.7704 + -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+ +# Enthalpy of formation: 17.132 kcal/mol + -analytic 3.7909e+001 1.3731e-002 -8.1506e+003 -1.3508e+001 -1.2719e+002 +# -Range: 0-300 + + 1.0000 Dy+++ + 0.5000 H2O = Dy++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -61.0754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Er+++ + 0.5000 H2O = Er++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -70.1754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Eu+++ + 0.5000 H2O = Eu++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -27.5115 + -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2 +# Enthalpy of formation: -126.1 kcal/mol + -analytic 3.0300e+001 1.4126e-002 -1.2319e+004 -9.0585e+000 1.5289e+005 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Fe++ + 0.2500 O2 = Fe+++ +0.5000 H2O + -llnl_gamma 9.0 + log_k +8.4899 + -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3 +# Enthalpy of formation: -11.85 kcal/mol + -analytic -1.7808e+001 -1.1753e-002 4.7609e+003 5.5866e+000 7.4295e+001 +# -Range: 0-300 + + 1.0000 Gd+++ + 0.5000 H2O = Gd++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -84.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 H2O = H2 +0.5000 O2 + -CO2_llnl_gamma + log_k -46.1066 + -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2 +# Enthalpy of formation: -1 kcal/mol + -analytic 6.6835e+001 1.7172e-002 -1.8849e+004 -2.4092e+001 4.2501e+005 +# -Range: 0-300 + + 1.0000 H2AsO4- = H2AsO3- +0.5000 O2 + -llnl_gamma 4.0 + log_k -30.5349 + -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3- +# Enthalpy of formation: -170.84 kcal/mol + -analytic 7.4245e+001 1.4885e-002 -1.4218e+004 -2.6403e+001 3.3822e+005 +# -Range: 0-300 + + 1.0000 SO4-- + 1.0000 H+ + 0.5000 O2 = HSO5- + -llnl_gamma 4.0 + log_k -17.2865 + -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5- +# Enthalpy of formation: -185.38 kcal/mol + -analytic 5.9944e+001 3.0904e-002 -7.7494e+003 -2.4420e+001 -1.2094e+002 +# -Range: 0-300 + + 1.0000 SeO3-- + 1.0000 H+ = HSe- +1.5000 O2 + -llnl_gamma 4.0 + log_k -76.8418 + -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe- +# Enthalpy of formation: 3.8 kcal/mol + -analytic 4.7105e+001 4.3116e-002 -2.6949e+004 -1.9895e+001 2.5305e+005 +# -Range: 0-300 + + 2.0000 Hg++ + 1.0000 H2O = Hg2++ +2.0000 H+ +0.5000 O2 + -llnl_gamma 4.0 + log_k -12.208 + -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 +# Enthalpy of formation: 39.87 kcal/mol + -analytic 5.5010e+001 1.9050e-002 -4.7967e+003 -2.2952e+001 -7.4864e+001 +# -Range: 0-300 + + 1.0000 Ho+++ + 0.5000 H2O = Ho++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -67.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2 +# Enthalpy of formation: -0 kcal/mol + + 3.0000 I- + 2.0000 H+ + 0.5000 O2 = I3- +1.0000 H2O + -llnl_gamma 4.0 + log_k +24.7278 + -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3- +# Enthalpy of formation: -12.3 kcal/mol + -analytic 1.4788e+002 6.6206e-002 5.7407e+003 -6.5517e+001 8.9535e+001 +# -Range: 0-300 + + 1.0000 I- + 0.5000 O2 = IO- + -llnl_gamma 4.0 + log_k -0.9038 + -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO- +# Enthalpy of formation: -25.7 kcal/mol + -analytic 2.7568e+000 -5.5671e-003 3.2484e+003 -3.9065e+000 -2.8800e+005 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 I- = IO3- + -llnl_gamma 4.0 + log_k +17.6809 + -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3- +# Enthalpy of formation: -52.9 kcal/mol + -analytic -2.2971e+001 -1.3478e-002 9.5977e+003 6.6010e+000 -3.4371e+005 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 I- = IO4- + -llnl_gamma 3.5 + log_k +6.9621 + -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4- +# Enthalpy of formation: -36.2 kcal/mol + -analytic 2.1232e+001 -7.8107e-003 3.5803e+003 -8.5272e+000 -2.5422e+005 +# -Range: 0-300 + + 1.0000 La+++ + 0.5000 H2O = La++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -72.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction La+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Mn++ + 1.0000 H+ + 0.2500 O2 = Mn+++ +0.5000 H2O + -llnl_gamma 5.0 + log_k -4.0811 + -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3 +# Enthalpy of formation: -34.895 kcal/mol + -analytic 3.8873e+001 1.7458e-002 2.0757e+003 -2.2274e+001 3.2378e+001 +# -Range: 0-300 + + 2.0000 H2O + 1.0000 O2 + 1.0000 Mn++ = MnO4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.4146 + -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2 +# Enthalpy of formation: -156 kcal/mol + -analytic -1.0407e+001 -4.6464e-002 -1.0515e+004 1.0943e+001 -1.6408e+002 +# -Range: 0-300 + + 2.0000 NH3 + 1.5000 O2 = N2 +3.0000 H2O + -llnl_gamma 3.0 + log_k +116.4609 + -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2 +# Enthalpy of formation: -2.495 kcal/mol + -analytic -8.2621e+001 -1.4671e-002 4.0068e+004 2.9090e+001 -2.5924e+005 +# -Range: 0-300 + + 3.0000 NH3 + 2.0000 O2 = N3- +4.0000 H2O +1.0000 H+ + -llnl_gamma 4.0 + log_k +96.9680 + -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- +# Enthalpy of formation: 275.14 kJ/mol + -analytic -9.1080e+001 -4.0817e-002 3.6350e+004 3.4484e+001 -6.2678e+005 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 NH3 = NO2- +1.0000 H+ +1.0000 H2O + -llnl_gamma 3.0 + log_k +46.8653 + -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- +# Enthalpy of formation: -25 kcal/mol + -analytic -1.7011e+001 -3.3459e-002 1.3999e+004 1.1078e+001 -4.8255e+004 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 NH3 = NO3- +1.0000 H+ +1.0000 H2O + -llnl_gamma 3.0 + log_k +62.1001 + -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3- +# Enthalpy of formation: -49.429 kcal/mol + -analytic -3.9468e+001 -3.9697e-002 2.0614e+004 1.8872e+001 -2.1917e+005 +# -Range: 0-300 + + 1.0000 Nd+++ + 0.5000 H2O = Nd++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -64.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Np++++ + 0.5000 H2O = Np+++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 5.0 + log_k -19.0131 + -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3 +# Enthalpy of formation: -527.1 kJ/mol + -analytic 1.6615e+001 2.4645e-003 -8.9343e+003 -2.5829e+000 -1.3942e+002 +# -Range: 0-300 + + 1.5000 H2O + 1.0000 Np++++ + 0.2500 O2 = NpO2+ +3.0000 H+ + -llnl_gamma 4.0 + log_k +10.5928 + -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+ +# Enthalpy of formation: -977.991 kJ/mol + -analytic 1.2566e+001 7.5467e-003 1.6921e+003 -2.7125e+000 -2.8381e+005 +# -Range: 0-300 + + 1.0000 Np++++ + 1.0000 H2O + 0.5000 O2 = NpO2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k +11.2107 + -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2 +# Enthalpy of formation: -860.478 kJ/mol + -analytic 2.5510e+001 1.1973e-003 1.2753e+003 -6.7082e+000 -2.0792e+005 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 Pb++ + 0.5000 O2 = Pb++++ +1.0000 H2O + -llnl_gamma 5.5 + log_k -14.1802 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Pm+++ + 0.5000 H2O = Pm++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -65.2754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Pr+++ + 0.5000 H2O = Pr++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -79.9754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Pu++++ + 0.5000 H2O = Pu+++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 5.0 + log_k -4.5071 + -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3 +# Enthalpy of formation: -591.552 kJ/mol + -analytic 2.0655e+001 3.2688e-003 -4.7434e+003 -4.1907e+000 1.2944e+004 +# -Range: 0-300 + + 1.5000 H2O + 1.0000 Pu++++ + 0.2500 O2 = PuO2+ +3.0000 H+ + -llnl_gamma 4.0 + log_k +2.9369 + -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+ +# Enthalpy of formation: -914.183 kJ/mol + -analytic -2.0464e+001 2.8265e-003 1.2131e+003 9.2156e+000 -3.8400e+005 +# -Range: 0-300 + + 1.0000 Pu++++ + 1.0000 H2O + 0.5000 O2 = PuO2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k +8.1273 + -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2 +# Enthalpy of formation: -821.578 kJ/mol + -analytic 3.5219e+001 2.5202e-003 -2.4760e+002 -1.0120e+001 -1.7569e+005 +# -Range: 0-300 + + 4.0000 H+ + 1.0000 RuO4-- = Ru(OH)2++ +1.0000 H2O +0.5000 O2 + -llnl_gamma 4.5 + log_k +25.2470 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + + 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 + -llnl_gamma 4.5 + log_k +0.1610 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 +# Enthalpy of formation: -0 kcal/mol + + 5.0000 H+ + 1.0000 RuO4-- = Ru+++ +2.5000 H2O +0.7500 O2 + -llnl_gamma 5.0 + log_k +17.6149 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 +# Enthalpy of formation: -0 kcal/mol + + 2.0000 H+ + 1.0000 RuO4-- + 0.5000 O2 = RuO4 +1.0000 H2O + -llnl_gamma 3.0 + log_k +16.2672 + -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4 +# Enthalpy of formation: -238.142 kJ/mol + -analytic 1.9964e+002 6.8286e-002 -1.2020e+003 -8.0706e+001 -2.0481e+001 +# -Range: 0-200 + + 1.0000 RuO4-- + 1.0000 H+ + 0.2500 O2 = RuO4- +0.5000 H2O + -llnl_gamma 4.0 + log_k +11.6024 + -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4- +# Enthalpy of formation: -333.389 kJ/mol + -analytic -1.9653e+000 8.8623e-003 1.8588e+003 1.8998e+000 2.9005e+001 +# -Range: 0-300 + + 2.0000 H+ + 2.0000 SO3-- = S2O4-- + .500 O2 + H2O + -llnl_gamma 5.0 +# log_k -25.2075 + log_k -25.2076 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2 +# Enthalpy of formation: -0 kcal/mol +# -analytic -0.15158E+05 -0.31356E+01 0.47072E+06 0.58544E+04 0.73497E+04 + -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1 +# changed 3/23/04, corrected to supcrt temperature dependence, GMA +# -Range: 0-300 + +# 2.0000 SO3-- + .500 O2 + 2.0000 H+ = S2O6-- + H2O +# H2O = .5 O2 + 2H+ + 2e- +2SO3-- = S2O6-- + 2e- + -llnl_gamma 4.0 + log_k 41.8289 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.14458E+03 0.61449E-01 0.71877E+04 -0.58657E+02 0.11211E+03 +# -Range: 0-300 + -add_logk Log_K_O2 0.5 + + + 2.0000 SO3-- + 1.500 O2 + 2.0000 H+ = S2O8-- + H2O + -llnl_gamma 4.0 + log_k 70.7489 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.18394E+03 0.60414E-01 0.13864E+05 -0.71804E+02 0.21628E+03 +# -Range: 0-300 + +O2 + H+ + 3.0000 HS- = S3-- + 2.0000 H2O +# 2H2O = O2 + 4H+ + 4e- +#3HS- = S3-- + 3H+ + 4e- + -llnl_gamma 4.0 + log_k 79.3915 + -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2 +# Enthalpy of formation: -0 kcal/mol + -analytic -0.51626E+02 0.70208E-02 0.31797E+05 0.11927E+02 -0.64249E+06 + -mass_balance S(-2)3 +# -Range: 0-300 +# -add_logk Log_K_O2 1.0 + +# 3.0000 SO3-- + 4.0000 H+ = S3O6-- + .500 O2 + 2.0000 H2O +# .5 O2 + 2H+ + 2e- = H2O +3SO3-- + 6 H+ + 2e- = S3O6-- + 3H2O + -llnl_gamma 4.0 + log_k -6.2316 + -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.23664E+03 0.12702E+00 -0.10110E+05 -0.99715E+02 -0.15783E+03 +# -Range: 0-300 + -add_logk Log_K_O2 -0.5 + +1.5000 O2 + 2.0000 H+ + 4.0000 HS- = S4-- + 3.0000 H2O +#4 HS- = S4-- + 4H+ + 6e- + -llnl_gamma 4.0 + log_k 125.2958 + -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.20875E+03 0.58133E-01 0.33278E+05 -0.85833E+02 0.51921E+03 + -mass_balance S(-2)4 +# -Range: 0-300 +# -add_logk Log_K_O2 1.5 + +# 4.0000 SO3-- + 6.0000 H+ = S4O6-- + 1.500 O2 + 3.0000 H2O +4 SO3-- + 12 H+ + 6e- = S4O6-- + 6H2O + -llnl_gamma 4.0 + log_k -38.3859 + -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.32239E+03 0.19555E+00 -0.23617E+05 -0.13729E+03 -0.36862E+03 +# -Range: 0-300 + -add_logk Log_K_O2 -1.5 + +2.0000 O2 + 3.0000 H+ + 5.0000 HS- = S5-- + 4.0000 H2O +#5 HS- = S5-- + 5H+ + 8e- + -llnl_gamma 4.0 + log_k 170.9802 + -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.30329E+03 0.88033E-01 0.44739E+05 -0.12471E+03 0.69803E+03 + -mass_balance S(-2)5 +# -Range: 0-300 +# -add_logk Log_K_O2 2 + +# 5.0000 SO3-- + 8.0000 H+ = S5O6-- + 2.5000 O2 + 4.0000 H2O +# 2.5O2 + 10 H+ + 10e- = 5H2O +5SO3-- + 18H+ + 10e- = S5O6-- + 9H2O + -llnl_gamma 4.0 + log_k -99.4206 + -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.42074E+03 0.25833E+00 -0.43878E+05 -0.18178E+03 -0.68480E+03 +# -Range: 0-300 + -add_logk Log_K_O2 -2.5 + +# 1.0000 H+ + HCO3- + HS- + NH3 = SCN- + 3.0000 H2O +# -llnl_gamma 3.5 +# log_k 3.0070 +# -delta_H 0 # Not possible to calculate enthalpy of reaction SCN- +## Enthalpy of formation: -0 kcal/mol +# -analytic 0.16539E+03 0.49623E-01 -0.44624E+04 -0.65544E+02 -0.69680E+02 +## -Range: 0-300 + +Thiocyanate- = Thiocyanate- + log_k 0.0 + + 1.0000 SO4-- = SO3-- +0.5000 O2 + -llnl_gamma 4.5 + log_k -46.6244 + -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2 +# Enthalpy of formation: -151.9 kcal/mol + -analytic -1.3771e+001 6.5102e-004 -1.3330e+004 4.7164e+000 -2.0800e+002 +# -Range: 0-300 + +1.0000 HSe- = Se-- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -14.9534 + -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 1.0244e+002 3.1346e-002 -5.4190e+003 -4.3871e+001 -8.4589e+001 +# -Range: 0-300 + + 1.0000 SeO3-- + 0.5000 O2 = SeO4-- + -llnl_gamma 4.0 + log_k +13.9836 + -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2 +# Enthalpy of formation: -143.2 kcal/mol + -analytic -7.2314e+001 -1.3657e-002 8.6969e+003 2.6182e+001 -3.1897e+005 +# -Range: 0-300 + + 1.0000 Sm+++ + 0.5000 H2O = Sm++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -47.9624 + -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2 +# Enthalpy of formation: -120.5 kcal/mol + -analytic -1.0217e+001 7.7548e-003 -1.6285e+004 5.4711e+000 9.1931e+004 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 Sn++ + 0.5000 O2 = Sn++++ +1.0000 H2O + -llnl_gamma 11.0 + log_k +37.7020 + -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 +# Enthalpy of formation: 7.229 kcal/mol + -analytic 3.2053e+001 -9.2307e-003 1.0378e+004 -1.0666e+001 1.6193e+002 +# -Range: 0-300 + + 1.0000 Tb+++ + 0.5000 H2O = Tb++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -78.7754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2 +# Enthalpy of formation: -0 kcal/mol + + 4.0000 H+ + 1.0000 TcO4- = Tc+++ +2.0000 H2O +1.0000 O2 + -llnl_gamma 5.0 + log_k -47.614 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 +# Enthalpy of formation: -0 kcal/mol + + 3.0000 H+ + 1.0000 TcO4- = TcO++ +1.5000 H2O +0.7500 O2 + -llnl_gamma 4.5 + log_k -31.5059 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 TcO4- + 0.5000 H2O = TcO4-- +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -31.8197 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 TcO4- + 1.0000 H2O = TcO4--- +2.0000 H+ +0.5000 O2 + -llnl_gamma 4.0 + log_k -63.2889 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 +# Enthalpy of formation: -0 kcal/mol + + 2.0000 H+ + 1.0000 Tl+ + 0.5000 O2 = Tl+++ +1.0000 H2O + -llnl_gamma 5.0 + log_k -0.2751 + -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3 +# Enthalpy of formation: 47 kcal/mol + -analytic -6.7978e+001 -2.6430e-002 5.3106e+003 2.3340e+001 8.2887e+001 +# -Range: 0-300 + + 1.0000 Tm+++ + 0.5000 H2O = Tm++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -58.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 UO2++ + 1.0000 H+ = U+++ +0.7500 O2 +0.5000 H2O + -llnl_gamma 5.0 + log_k -64.8028 + -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3 +# Enthalpy of formation: -489.1 kJ/mol + -analytic 2.5133e+001 6.4088e-003 -2.2542e+004 -8.1423e+000 3.4793e+005 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 UO2++ = U++++ +1.0000 H2O +0.5000 O2 + -llnl_gamma 5.5 + log_k -33.9491 + -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4 +# Enthalpy of formation: -591.2 kJ/mol + -analytic 4.4837e+001 1.0129e-002 -1.1787e+004 -1.9194e+001 4.6436e+005 +# -Range: 0-300 + + 1.0000 UO2++ + 0.5000 H2O = UO2+ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -20.0169 + -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ +# Enthalpy of formation: -1025.13 kJ/mol + -analytic 8.0480e+000 9.5845e-003 -6.5994e+003 -3.5515e+000 -1.0298e+002 +# -Range: 0-300 + + 1.0000 VO++ + 1.0000 H+ = V+++ +0.5000 H2O +0.2500 O2 + -llnl_gamma 5.0 + log_k -15.7191 + -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3 +# Enthalpy of formation: -62.39 kcal/mol + -analytic 1.6167e+001 1.1963e-002 -4.2112e+003 -8.6126e+000 -6.5717e+001 +# -Range: 0-300 + + 1.0000 VO++ + 0.5000 H2O + 0.2500 O2 = VO2+ +1.0000 H+ + -llnl_gamma 4.0 + log_k +4.5774 + -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+ +# Enthalpy of formation: -155.3 kcal/mol + -analytic 1.9732e+000 5.3936e-003 1.2240e+003 -1.2539e+000 1.9098e+001 +# -Range: 0-300 + + 1.0000 VO2+ + 2.0000 H2O = VO4--- +4.0000 H+ + -llnl_gamma 4.0 + log_k -28.4475 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Yb+++ + 0.5000 H2O = Yb++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -39.4595 + -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2 +# Enthalpy of formation: -126.8 kcal/mol + -analytic 1.0773e+000 9.5995e-003 -1.3833e+004 1.0723e+000 3.1365e+004 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 Zr(OH)2++ = Zr++++ +2.0000 H2O + -llnl_gamma 11.0 + log_k +0.2385 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 HS- + 4.0000 H+ + 2.0000 Sb(OH)3 + 2.0000 NH3 = (NH4)2Sb2S4 +6.0000 H2O + -llnl_gamma 3.0 + log_k +67.6490 + -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 +# Enthalpy of formation: -484.321 kJ/mol + -analytic -3.9259e+002 -1.1727e-001 3.2073e+004 1.5667e+002 5.4478e+002 +# -Range: 0-200 + +2.0000 NpO2++ + 2.0000 H2O = (NpO2)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -6.4 + -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2 +# Enthalpy of formation: -537.092 kcal/mol + -analytic -4.7462e+001 -3.1413e-002 -2.1954e+003 2.3355e+001 -3.7424e+001 +# -Range: 25-150 + +5.0000 H2O + 3.0000 NpO2++ = (NpO2)3(OH)5+ +5.0000 H+ + -llnl_gamma 4.0 + log_k -17.5 + -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+ +# Enthalpy of formation: -931.717 kcal/mol + -analytic 5.4053e+002 9.1693e-002 -2.4404e+004 -2.0349e+002 -4.1639e+002 +# -Range: 25-150 + +2.0000 PuO2++ + 2.0000 H2O = (PuO2)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -8.2626 + -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2 +# Enthalpy of formation: -2156.97 kJ/mol + -analytic 6.5448e+001 -1.6194e-003 -5.9542e+003 -2.1522e+001 -9.2929e+001 +# -Range: 0-300 + +5.0000 H2O + 3.0000 PuO2++ = (PuO2)3(OH)5+ +5.0000 H+ + -llnl_gamma 4.0 + log_k -21.655 + -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+ +# Enthalpy of formation: -3754.31 kJ/mol + -analytic 1.6151e+002 5.8182e-003 -1.4002e+004 -5.5745e+001 -2.1854e+002 +# -Range: 0-300 + +4.0000 H2O + 2.0000 TcO++ = (TcO(OH)2)2 +4.0000 H+ + -llnl_gamma 3.0 + log_k -0.1271 + -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2 +# Enthalpy of formation: -0 kcal/mol + +12.0000 H2O + 11.0000 UO2++ + 6.0000 HCO3- = (UO2)11(CO3)6(OH)12-2 +18.0000 H+ + -llnl_gamma 4.0 + log_k -25.7347 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 UO2++ + 2.0000 H2O = (UO2)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -5.6346 + -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2 +# Enthalpy of formation: -2572.06 kJ/mol + -analytic 6.4509e+001 -7.6875e-004 -4.8433e+003 -2.1689e+001 -7.5593e+001 +# -Range: 0-300 + +3.0000 H2O + 2.0000 UO2++ + 1.0000 HCO3- = (UO2)2CO3(OH)3- +4.0000 H+ + -llnl_gamma 4.0 + log_k -11.2229 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 UO2++ + 1.0000 H2O = (UO2)2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -2.7072 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 +# Enthalpy of formation: -0 kcal/mol + +6.0000 HCO3- + 3.0000 UO2++ = (UO2)3(CO3)6-6 +6.0000 H+ + -llnl_gamma 4.0 + log_k -8.0601 + -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6 +# Enthalpy of formation: -7171.08 kJ/mol + -analytic 7.4044e+002 2.7299e-001 -1.7614e+004 -3.1149e+002 -2.7507e+002 +# -Range: 0-300 + +4.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)4++ +4.0000 H+ + -llnl_gamma 4.5 + log_k -11.929 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol + +5.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)5+ +5.0000 H+ + -llnl_gamma 4.0 + log_k -15.5862 + -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+ +# Enthalpy of formation: -4389.09 kJ/mol + -analytic 1.6004e+002 7.0827e-003 -1.1700e+004 -5.5973e+001 -1.8261e+002 +# -Range: 0-300 + +4.0000 H2O + 3.0000 UO2++ + 1.0000 HCO3- = (UO2)3(OH)5CO2+ +4.0000 H+ + -llnl_gamma 4.0 + log_k -9.6194 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+ +# Enthalpy of formation: -0 kcal/mol + +7.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)7- +7.0000 H+ + -llnl_gamma 4.0 + log_k -31.0508 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7- +# Enthalpy of formation: -0 kcal/mol + +3.0000 UO2++ + 3.0000 H2O + 1.0000 HCO3- = (UO2)3O(OH)2(HCO3)+ +4.0000 H+ + -llnl_gamma 4.0 + log_k -9.7129 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+ +# Enthalpy of formation: -0 kcal/mol + +7.0000 H2O + 4.0000 UO2++ = (UO2)4(OH)7+ +7.0000 H+ + -llnl_gamma 4.0 + log_k -21.9508 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 VO++ + 2.0000 H2O = (VO)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -6.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + +CH3COO- + H+ = CH3COOH + -llnl_gamma 4.5 + log_k 4.7572 + -delta_H 0 # Not possible to calculate enthalpy of reaction CH3COOH +# Enthalpy of formation: -0 kcal/mol + -analytic 0.96597E+02 0.34535E-01 -0.19753E+04 -0.38593E+02 -0.30850E+02 +# -Range: 0-300 + +H+ + 2.000 HCO3- = CH3COO- + 2.0000 O2 + -llnl_gamma 4.5 + log_k -146.7494 + -delta_H 0 # Not possible to calculate enthalpy of reaction CH3COO- +# Enthalpy of formation: -0 kcal/mol + -analytic -1.3108E+03 -2.3248E-01 -4.5380E+01 4.9843E+02 6.5945E-01 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ag+ = Ag(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.8716 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2- +# Enthalpy of formation: -0 kcal/mol + -analytic -2.8207e+002 -5.3713e-002 9.5343e+003 1.0396e+002 1.4886e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Ag+ = Ag(CO3)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -18.5062 + -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3 +# Enthalpy of formation: -304.2 kcal/mol + -analytic -1.6671e+002 -4.5571e-002 3.7190e+003 6.0341e+001 5.8080e+001 +# -Range: 0-300 + +1.0000 Ag+ + 1.0000 CH3COOH = AgCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.0264 + -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate +# Enthalpy of formation: -91.65 kcal/mol + -analytic 6.9069e+000 -1.9415e-003 -1.9953e+003 -2.6175e+000 2.5092e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ag+ = AgCO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.6416 + -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3- +# Enthalpy of formation: -141.6 kcal/mol + -analytic 6.5598e+000 -1.6477e-004 -4.7079e+002 -5.0807e+000 -7.3484e+000 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ag+ = AgCl + -llnl_gamma 3.0 + log_k +3.2971 + -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl +# Enthalpy of formation: -18.27 kcal/mol + -analytic 1.0904e+002 3.5492e-002 -1.8455e+003 -4.4502e+001 -2.8830e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ag+ = AgCl2- + -llnl_gamma 4.0 + log_k +5.2989 + -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2- +# Enthalpy of formation: -61.13 kcal/mol + -analytic 9.2164e+001 4.0261e-002 -1.6597e+002 -3.9721e+001 -2.6171e+000 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Ag+ = AgCl3-- + -llnl_gamma 4.0 + log_k +5.1310 + -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 +# Enthalpy of formation: -105.94 kcal/mol + -analytic 4.3732e+000 2.9568e-002 3.9818e+003 -8.6428e+000 6.2131e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Ag+ = AgCl4--- + -llnl_gamma 4.0 + log_k +3.8050 + -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 +# Enthalpy of formation: -142.22 kcal/mol + -analytic -1.6176e+001 2.9523e-002 0.0000e+000 0.0000e+000 9.9602e+005 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ag+ = AgF + -llnl_gamma 3.0 + log_k -0.1668 + -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF +# Enthalpy of formation: -238.895 kJ/mol + -analytic -6.6024e+001 -2.2350e-002 1.9514e+003 2.6663e+001 3.3160e+001 +# -Range: 0-200 + +1.0000 NO3- + 1.0000 Ag+ = AgNO3 + -llnl_gamma 3.0 + log_k -0.1979 + -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3 +# Enthalpy of formation: -23.09 kcal/mol + -analytic 7.3866e+001 2.6050e-002 -1.5923e+003 -3.0904e+001 -2.4868e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Al+++ = Al(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.595 + -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+ +# Enthalpy of formation: -372.08 kcal/mol + -analytic -4.2528e+001 2.1431e-003 3.1658e+002 1.1585e+001 5.8604e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Al+++ = Al(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.5945 + -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+ +# Enthalpy of formation: -241.825 kcal/mol + -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 +# -Range: 0-300 + +2.0000 SO4-- + 1.0000 Al+++ = Al(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +28.0000 H2O + 13.0000 Al+++ = Al13O4(OH)24+7 +32.0000 H+ + -llnl_gamma 6.0 + log_k -98.73 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Al+++ = Al2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -7.6902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Al+++ = Al3(OH)4+5 +4.0000 H+ + -llnl_gamma 6.0 + log_k -13.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Al+++ + 1.0000 CH3COOH = AlCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.6923 + -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2 +# Enthalpy of formation: -249.13 kcal/mol + -analytic -1.9847e+001 2.0058e-003 -2.3653e+002 5.5454e+000 3.2362e+005 +# -Range: 0-300 + +1.0000 F- + 1.0000 Al+++ = AlF++ + -llnl_gamma 4.5 + log_k +7.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Al+++ = AlF2+ + -llnl_gamma 4.0 + log_k +12.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Al+++ = AlF3 + -llnl_gamma 3.0 + log_k +16.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 F- + 1.0000 Al+++ = AlF4- + -llnl_gamma 4.0 + log_k +19.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Al+++ = AlH2PO4++ + -llnl_gamma 4.5 + log_k +3.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Al+++ = AlHPO4+ + -llnl_gamma 4.0 + log_k +7.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Al+++ = AlO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -22.8833 + -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2- +# Enthalpy of formation: -222.079 kcal/mol + -analytic 1.0803e+001 -3.4379e-003 -9.7391e+003 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Al+++ = AlOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -4.9571 + -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2 +# Enthalpy of formation: -185.096 kcal/mol + -analytic -2.6224e-001 8.8816e-003 -1.8686e+003 -4.3195e-001 -2.9158e+001 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Al+++ = AlSO4+ + -llnl_gamma 4.0 + log_k +3.0100 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HCO3- + 1.0000 Am+++ = Am(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.3868 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 HCO3- + 1.0000 Am+++ = Am(CO3)3--- +3.0000 H+ + -llnl_gamma 4.0 + log_k -15.8302 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3 +# Enthalpy of formation: -0 kcal/mol + +5.0000 HCO3- + 1.0000 Am++++ = Am(CO3)5-6 +5.0000 H+ + -llnl_gamma 4.0 + log_k -12.409 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Am+++ = Am(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -14.1145 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Am+++ = Am(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.7218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Am+++ = Am(SO4)2- + -llnl_gamma 4.0 + log_k +5.2407 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Am+++ = AmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.5434 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cl- + 1.0000 Am+++ = AmCl++ + -llnl_gamma 4.5 + log_k +1.0374 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 F- + 1.0000 Am+++ = AmF++ + -llnl_gamma 4.5 + log_k +3.3601 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Am+++ = AmF2+ + -llnl_gamma 4.0 + log_k +5.7204 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Am+++ = AmH2PO4++ + -llnl_gamma 4.5 + log_k +11.4119 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 N3- + 1.0000 Am+++ = AmN3++ + -llnl_gamma 4.5 + log_k +1.6699 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Am+++ = AmNO3++ + -llnl_gamma 4.5 + log_k +1.3104 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Am+++ = AmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -6.4072 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Am+++ = AmSO4+ + -llnl_gamma 4.0 + log_k +3.7703 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2AsO3- + 1.0000 H+ = As(OH)3 + -llnl_gamma 3.0 + log_k +9.2048 + -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3 +# Enthalpy of formation: -742.2 kJ/mol + -analytic 1.3020e+002 4.7513e-002 -1.1999e+003 -5.2993e+001 -2.0422e+001 +# -Range: 0-200 + +1.0000 H2AsO3- = AsO2- +1.0000 H2O + -llnl_gamma 4.0 + log_k 0.0111 + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- +# Enthalpy of formation: -0 kcal/mol + -analytic -2.1509e+001 -1.7680e-002 -1.9261e+001 1.0841e+001 -2.9404e-001 +# -Range: 0-300 + +1.0000 H2AsO3- = AsO2OH-- +1.0000 H+ + -llnl_gamma 4.0 + log_k -11.0171 + -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2 +# Enthalpy of formation: -164.742 kcal/mol + -analytic 1.4309e+002 1.8620e-002 -6.8596e+003 -5.5222e+001 -1.0708e+002 +# -Range: 0-300 + +1.0000 H2AsO4- + 1.0000 F- = AsO3F-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +40.2451 + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2AsO4- = AsO4--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -18.3604 + -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3 +# Enthalpy of formation: -888.14 kJ/mol + -analytic -2.4979e+001 -1.2761e-002 2.8369e+003 3.4878e+000 -6.8736e+005 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Au+ = Au(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.0013 + -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(CH3COO)2- +# Enthalpy of formation: -186.75 kcal/mol + -analytic -2.2338e+002 -4.6312e-002 7.0942e+003 8.2606e+001 1.1076e+002 +# -Range: 0-300 + +1.0000 Au+ + 1.0000 CH3COOH = AuCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.3174 + -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuCH3COO +# Enthalpy of formation: -68.31 kcal/mol + -analytic -1.1812e+000 -4.1120e-003 -1.4752e+003 4.5665e-001 1.7019e+005 +# -Range: 0-300 + +2.0000 B(OH)3 = B2O(OH)5- +1.0000 H+ + -llnl_gamma 4.0 + log_k -18.6851 + -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 H+ + 1.0000 B(OH)3 = BF2(OH)2- +1.0000 H2O + -llnl_gamma 4.0 + log_k +6.6174 + -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 2.0000 H+ + 1.0000 B(OH)3 = BF3OH- +2.0000 H2O + -llnl_gamma 4.0 + log_k +13.1908 + -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH- +# Enthalpy of formation: -403.317 kcal/mol + -analytic 3.3411e+002 -3.7303e-002 -8.6507e+003 -1.1345e+002 -1.3508e+002 +# -Range: 0-300 + +4.0000 F- + 3.0000 H+ + 1.0000 B(OH)3 = BF4- +3.0000 H2O + -llnl_gamma 4.0 + log_k +18.0049 + -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4- +# Enthalpy of formation: -376.4 kcal/mol + -analytic 2.5491e+002 1.0443e-001 -3.3332e+003 -1.0378e+002 -5.2087e+001 +# -Range: 0-300 + +1.0000 B(OH)3 = BO2- +1.0000 H+ +1.0000 H2O + -llnl_gamma 4.0 + log_k -9.2449 + -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- +# Enthalpy of formation: -184.6 kcal/mol + -analytic -1.0500e+002 -3.3447e-002 1.4706e+003 4.0724e+001 2.2978e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ba++ = Ba(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -8.0118 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(CH3COO)2 +# Enthalpy of formation: -358.01 kcal/mol + -analytic -1.4566e+001 3.1394e-004 -3.9564e+003 5.1906e+000 6.1407e+005 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 Ba++ = Ba(O_phthalate) + -llnl_gamma 3.0 + log_k +2.3300 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ba++ + 1.0000 B(OH)3 = BaB(OH)4+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.8012 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ba++ + 1.0000 CH3COOH = BaCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7677 + -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaCH3COO+ +# Enthalpy of formation: -242.85 kcal/mol + -analytic -1.5623e+001 2.9282e-003 -3.9534e+002 4.3959e+000 1.2829e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ba++ = BaCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.6834 + -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 +# Enthalpy of formation: -285.85 kcal/mol + -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ba++ = BaCl+ + -llnl_gamma 4.0 + log_k -0.4977 + -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ +# Enthalpy of formation: -165.77 kcal/mol + -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ba++ = BaF+ + -llnl_gamma 4.0 + log_k -0.1833 + -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ +# Enthalpy of formation: -206.51 kcal/mol + -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001 +# -Range: 0-300 + +1.0000 NO3- + 1.0000 Ba++ = BaNO3+ + -llnl_gamma 4.0 + log_k +0.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ba++ = BaOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -13.47 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Be++ = Be(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.8023 + -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(CH3COO)2 +# Enthalpy of formation: -336.23 kcal/mol + -analytic -3.5242e+001 5.1285e-003 -4.8914e+002 8.2862e+000 7.1774e+005 +# -Range: 0-300 + +1.0000 Be++ + 1.0000 CH3COOH = BeCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.1079 + -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeCH3COO+ +# Enthalpy of formation: -213.04 kcal/mol + -analytic -1.9418e+001 5.2172e-004 -8.5071e+001 5.2755e+000 3.0215e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Be++ = BeO2-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.161 + -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 +# Enthalpy of formation: -189 kcal/mol + -analytic 7.0860e+000 -3.8474e-002 -1.1400e+004 4.2138e+000 -1.7789e+002 +# -Range: 0-300 + +2.0000 H+ + 2.0000 Br- + 0.5000 O2 = Br2 +1.0000 H2O + -llnl_gamma 3.0 + log_k +5.6834 + -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 H+ = CO2 +1.0000 H2O + -CO2_llnl_gamma + log_k +6.3447 + -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2 +# Enthalpy of formation: -98.9 kcal/mol + -analytic -1.0534e+001 2.1746e-002 2.5216e+003 7.9125e-001 3.9351e+001 +# -Range: 0-300 + +1.0000 HCO3- = CO3-- +1.0000 H+ + -llnl_gamma 4.5 + log_k -10.3288 + -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2 +# Enthalpy of formation: -161.385 kcal/mol + -analytic -6.9958e+001 -3.3526e-002 -7.0846e+001 2.8224e+001 -1.0849e+000 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ca++ = Ca(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.3814 + -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(CH3COO)2 +# Enthalpy of formation: -362.65 kcal/mol + -analytic -1.0320e+001 4.0012e-003 -3.6281e+003 2.4421e+000 7.0175e+005 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 Ca++ = Ca(O_phthalate) + -llnl_gamma 3.0 + log_k +2.4200 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ca++ + 1.0000 B(OH)3 = CaB(OH)4+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.4222 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ca++ + 1.0000 CH3COOH = CaCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.8263 + -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaCH3COO+ +# Enthalpy of formation: -245.62 kcal/mol + -analytic -8.8826e+000 3.1672e-003 -1.0764e+003 2.0526e+000 2.3599e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ca++ = CaCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.0017 + -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3 +# Enthalpy of formation: -287.39 kcal/mol + -analytic 2.3045e+002 5.5350e-002 -8.5056e+003 -9.1096e+001 -1.3279e+002 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ca++ = CaCl+ + -llnl_gamma 4.0 + log_k -0.6956 + -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+ +# Enthalpy of formation: -169.25 kcal/mol + -analytic 8.1498e+001 3.8387e-002 -1.3763e+003 -3.5968e+001 -2.1501e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ca++ = CaCl2 + -llnl_gamma 3.0 + log_k -0.6436 + -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2 +# Enthalpy of formation: -211.06 kcal/mol + -analytic 1.8178e+002 7.6910e-002 -3.1088e+003 -7.8760e+001 -4.8563e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ca++ = CaF+ + -llnl_gamma 4.0 + log_k +0.6817 + -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+ +# Enthalpy of formation: -208.6 kcal/mol + -analytic 7.8058e+001 3.8276e-002 -1.3289e+003 -3.4071e+001 -2.0759e+001 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ca++ = CaH2PO4+ + -llnl_gamma 4.0 + log_k +1.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Ca++ = CaHCO3+ + -llnl_gamma 4.0 + log_k +1.0467 + -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+ +# Enthalpy of formation: -294.35 kcal/mol + -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Ca++ = CaHPO4 + -llnl_gamma 3.0 + log_k +2.7400 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Ca++ = CaNO3+ + -llnl_gamma 4.0 + log_k +0.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ca++ = CaOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -12.85 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ca++ = CaP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +3.0537 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Ca++ = CaPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.8618 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ca++ = CaSO4 + -llnl_gamma 3.0 + log_k +2.1111 + -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4 +# Enthalpy of formation: -345.9 kcal/mol + -analytic 2.8618e+002 8.4084e-002 -7.6880e+003 -1.1449e+002 -1.2005e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.3625 + -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(CH3COO)2 +# Enthalpy of formation: -254.52 kcal/mol + -analytic -1.9344e+001 2.5894e-003 -3.2847e+003 5.8489e+000 7.8041e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -10.8558 + -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(CH3COO)3- +# Enthalpy of formation: -376.01 kcal/mol + -analytic 4.8290e+001 -3.4317e-003 -1.5122e+004 -1.3203e+001 2.2479e+006 +# -Range: 0-300 + +4.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -16.9163 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CH3COO)4-2 +# Enthalpy of formation: -0 kcal/mol + + 2.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)2 + -llnl_gamma 3.0 + log_k +10.3551 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 + # Enthalpy of formation: -0 kcal/mol + + 3.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)3- + -llnl_gamma 4.0 + log_k +14.8191 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- + # Enthalpy of formation: -0 kcal/mol + + 4.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)4-- + -llnl_gamma 4.0 + log_k +18.2670 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 + # Enthalpy of formation: -0 kcal/mol + + +2.0000 HCO3- + 1.0000 Cd++ = Cd(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -14.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 N3- + 1.0000 Cd++ = Cd(N3)2 + -llnl_gamma 0.0 + log_k +2.4606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 N3- + 1.0000 Cd++ = Cd(N3)3- + -llnl_gamma 4.0 + log_k +3.1263 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 N3- + 1.0000 Cd++ = Cd(N3)4-- + -llnl_gamma 4.0 + log_k +3.4942 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NH3 + 1.0000 Cd++ = Cd(NH3)++ + -llnl_gamma 4.5 + log_k +2.5295 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 NH3 + 1.0000 Cd++ = Cd(NH3)2++ + -llnl_gamma 4.5 + log_k +4.8760 + -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 +# Enthalpy of formation: -266.225 kJ/mol + -analytic 1.0738e+002 1.6071e-003 -3.2536e+003 -3.7202e+001 -5.0801e+001 +# -Range: 0-300 + +4.0000 NH3 + 1.0000 Cd++ = Cd(NH3)4++ + -llnl_gamma 4.5 + log_k +7.2914 + -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2 +# Enthalpy of formation: -450.314 kJ/mol + -analytic 1.5670e+002 -9.4949e-003 -5.0986e+003 -5.2316e+001 -7.9603e+001 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Cd++ = Cd(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -20.3402 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Cd++ = Cd(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -33.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Cd++ = Cd(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -47.3303 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Cl- + 1.0000 Cd++ = Cd(OH)Cl +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.4328 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +1.8649 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)3- + -llnl_gamma 4.0 + log_k +1.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cd++ + 1.0000 H2O = Cd2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -9.3851 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 4.0000 Cd++ = Cd4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -362.1263 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cd++ + 1.0000 Br- = CdBr+ + -llnl_gamma 4.0 + log_k +2.1424 + -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+ +# Enthalpy of formation: -200.757 kJ/mol + -analytic 1.4922e+002 5.0059e-002 -3.3035e+003 -6.0984e+001 -5.1593e+001 +# -Range: 0-300 + +2.0000 Br- + 1.0000 Cd++ = CdBr2 + -llnl_gamma 3.0 + log_k +2.8614 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Br- + 1.0000 Cd++ = CdBr3- + -llnl_gamma 4.0 + log_k +3.0968 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cd++ + 1.0000 CH3COOH = CdCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.8294 + -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdCH3COO+ +# Enthalpy of formation: -135.92 kcal/mol + -analytic -8.8425e+000 1.7178e-003 -1.1758e+003 2.4435e+000 3.0321e+005 +# -Range: 0-300 + +1.0000 Cd++ + 1.0000 Cyanide- = CdCyanide+ + -llnl_gamma 4.0 + log_k +5.3129 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Cd++ = CdCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.3288 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cl- + 1.0000 Cd++ = CdCl+ + -llnl_gamma 4.0 + log_k +2.7059 + -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ +# Enthalpy of formation: -240.639 kJ/mol +2.0000 Cl- + 1.0000 Cd++ = CdCl2 + -llnl_gamma 3.0 + log_k +3.3384 + -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2 +# Enthalpy of formation: -404.931 kJ/mol + -analytic 1.4052e+002 4.9221e-002 -3.2625e+003 -5.6946e+001 -5.5451e+001 +# -Range: 0-200 + +3.0000 Cl- + 1.0000 Cd++ = CdCl3- + -llnl_gamma 4.0 + log_k +2.7112 + -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3- +# Enthalpy of formation: -561.198 kJ/mol + -analytic 3.5108e+002 1.0219e-001 -9.9103e+003 -1.3965e+002 -1.5474e+002 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Cd++ = CdHCO3+ + -llnl_gamma 4.0 + log_k +1.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 I- + 1.0000 Cd++ = CdI+ + -llnl_gamma 4.0 + log_k +2.0710 + -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ +# Enthalpy of formation: -141.826 kJ/mol + -analytic 1.5019e+002 5.0320e-002 -3.0810e+003 -6.1738e+001 -4.8120e+001 +# -Range: 0-300 + +2.0000 I- + 1.0000 Cd++ = CdI2 + -llnl_gamma 3.0 + log_k +3.4685 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 I- + 1.0000 Cd++ = CdI3- + -llnl_gamma 4.0 + log_k +4.5506 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 I- + 1.0000 Cd++ = CdI4-- + -llnl_gamma 4.0 + log_k +5.3524 + -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2 +# Enthalpy of formation: -342.364 kJ/mol + -analytic 4.3154e+002 1.4257e-001 -8.4464e+003 -1.7795e+002 -1.3193e+002 +# -Range: 0-300 + +1.0000 N3- + 1.0000 Cd++ = CdN3+ + -llnl_gamma 4.0 + log_k +1.4970 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO2- + 1.0000 Cd++ = CdNO2+ + -llnl_gamma 4.0 + log_k +2.3700 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Cd++ = CdOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -10.0751 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Cd++ = CdP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +4.8094 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Thiocyanate- + 1.0000 Cd++ = CdThiocyanate+ + -llnl_gamma 4.0 + log_k +1.3218 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Cd++ = CdSO4 + -llnl_gamma 3.0 + log_k +0.0028 + -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4 +# Enthalpy of formation: -985.295 kJ/mol + -analytic -8.9926e+000 -1.9109e-003 2.7454e+002 3.4949e+000 4.6651e+000 +# -Range: 0-200 + +1.0000 SeO4-- + 1.0000 Cd++ = CdSeO4 + -llnl_gamma 3.0 + log_k +2.2700 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Ce+++ = Ce(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.8159 + -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(CH3COO)2+ +# Enthalpy of formation: -405.09 kcal/mol + -analytic -3.4653e+001 2.0716e-004 -6.3400e+002 1.0678e+001 4.8922e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Ce+++ = Ce(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.151 + -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(CH3COO)3 +# Enthalpy of formation: -524.96 kcal/mol + -analytic -2.3361e+001 2.3896e-003 -1.8035e+003 5.0888e+000 7.1021e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Ce+++ = Ce(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ce+++ = Ce(HPO4)2- + -llnl_gamma 4.0 + log_k +8.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Ce++++ = Ce(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k +2.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ce+++ = Ce(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -6.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Ce++++ = Ce2(OH)2+6 +2.0000 H+ + -llnl_gamma 6.0 + log_k +3.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 +# Enthalpy of formation: -0 kcal/mol + +5.0000 H2O + 3.0000 Ce+++ = Ce3(OH)5++++ +5.0000 H+ + -llnl_gamma 5.5 + log_k -33.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ce+++ + 1.0000 Br- = CeBr++ + -llnl_gamma 4.5 + log_k +0.3797 + -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2 +# Enthalpy of formation: -195.709 kcal/mol + -analytic 7.5790e+001 3.6040e-002 -1.2647e+003 -3.3094e+001 -1.9757e+001 +# -Range: 0-300 + +1.0000 Ce+++ + 1.0000 CH3COOH = CeCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.0304 + -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeCH3COO+2 +# Enthalpy of formation: -286.39 kcal/mol + -analytic -1.6080e+001 6.6239e-004 -6.0721e+002 5.0845e+000 2.9512e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ce+++ = CeCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.9284 + -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ +# Enthalpy of formation: -309.988 kcal/mol + -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ce+++ = CeCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 +# Enthalpy of formation: -203.8 kcal/mol + -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ce+++ = CeCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ +# Enthalpy of formation: -242.3 kcal/mol + -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Ce+++ = CeCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 +# Enthalpy of formation: -283.5 kcal/mol + -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Ce+++ = CeCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- +# Enthalpy of formation: -327.6 kcal/mol + -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002 +# -Range: 0-300 + +1.0000 ClO4- + 1.0000 Ce+++ = CeClO4++ + -llnl_gamma 4.5 + log_k +1.9102 + -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 +# Enthalpy of formation: -210.026 kcal/mol + -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ce+++ = CeF++ + -llnl_gamma 4.5 + log_k +4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 +# Enthalpy of formation: -242 kcal/mol + -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Ce+++ = CeF2+ + -llnl_gamma 4.0 + log_k +7.2714 + -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ +# Enthalpy of formation: -324.1 kcal/mol + -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Ce+++ = CeF3 + -llnl_gamma 3.0 + log_k +9.5144 + -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 +# Enthalpy of formation: -409.3 kcal/mol + -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Ce+++ = CeF4- + -llnl_gamma 4.0 + log_k +11.3909 + -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- +# Enthalpy of formation: -498.9 kcal/mol + -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ce+++ = CeH2PO4++ + -llnl_gamma 4.5 + log_k +9.6684 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 +# Enthalpy of formation: -480.1 kcal/mol + -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ce+++ = CeHCO3++ + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 +# Enthalpy of formation: -330.2 kcal/mol + -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Ce+++ = CeHPO4+ + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 IO3- + 1.0000 Ce+++ = CeIO3++ + -llnl_gamma 4.5 + log_k +1.9000 + -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 +# Enthalpy of formation: -225.358 kcal/mol + -analytic 3.3756e+001 2.8528e-002 1.2847e+003 -1.8042e+001 2.0036e+001 +# -Range: 0-300 + +1.0000 NO3- + 1.0000 Ce+++ = CeNO3++ + -llnl_gamma 4.5 + log_k +1.3143 + -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 +# Enthalpy of formation: -223.2 kcal/mol + -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Ce+++ = CeO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.4103 + -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ +# Enthalpy of formation: -208.9 kcal/mol + -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ce+++ = CeO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -38.758 + -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- +# Enthalpy of formation: -230.3 kcal/mol + -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ce+++ = CeO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.1503 + -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H +# Enthalpy of formation: -249.5 kcal/mol + -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Ce+++ = CeOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.4206 + -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 +# Enthalpy of formation: -218.2 kcal/mol + -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Ce++++ = CeOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k +3.2049 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Ce+++ = CePO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.9718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ce+++ = CeSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ +# Enthalpy of formation: -380.2 kcal/mol + -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Co++ = Co(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.1468 + -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(CH3COO)2 +# Enthalpy of formation: -251.46 kcal/mol + -analytic -2.0661e+001 2.9014e-003 -2.2146e+003 5.1702e+000 6.4968e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Co++ = Co(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.281 + -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(CH3COO)3- +# Enthalpy of formation: -373.73 kcal/mol + -analytic 6.3384e+001 -4.0669e-003 -1.4715e+004 -1.9518e+001 2.1524e+006 +# -Range: 0-300 + +2.0000 HS- + 1.0000 Co++ = Co(HS)2 + -llnl_gamma 3.0 + log_k +9.0306 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Co++ = Co(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -18.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Co++ = Co(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -45.7803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 2.0000 Co++ = Co2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -11.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 4.0000 Co++ = Co4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -30.3803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Co++ = CoBr2 + -llnl_gamma 3.0 + log_k -0.0358 + -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2 +# Enthalpy of formation: -301.73 kJ/mol + -analytic 5.8731e+000 8.0908e-004 -1.8986e+002 -2.2295e+000 -3.2261e+000 +# -Range: 0-200 + +1.0000 Co++ + 1.0000 CH3COOH = CoCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.2985 + -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoCH3COO+ +# Enthalpy of formation: -132.08 kcal/mol + -analytic -5.4858e+000 1.9147e-003 -1.1292e+003 9.0555e-001 2.8223e+005 +# -Range: 0-300 + +1.0000 Co++ + 1.0000 Cl- = CoCl+ + -llnl_gamma 4.0 + log_k +0.1547 + -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+ +# Enthalpy of formation: -53.422 kcal/mol + -analytic 1.5234e+002 5.6958e-002 -3.3258e+003 -6.3849e+001 -5.1942e+001 +# -Range: 0-300 + +1.0000 HS- + 1.0000 Co++ = CoHS+ + -llnl_gamma 4.0 + log_k +5.9813 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 I- + 1.0000 Co++ = CoI2 + -llnl_gamma 3.0 + log_k -0.0944 + -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2 +# Enthalpy of formation: -168.785 kJ/mol + -analytic 3.6029e+001 1.0128e-002 -1.1219e+003 -1.4301e+001 -1.9064e+001 +# -Range: 0-200 + +1.0000 NO3- + 1.0000 Co++ = CoNO3+ + -llnl_gamma 4.0 + log_k +0.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Co++ + S2O3-- = CoS2O3 + -llnl_gamma 3.0 + log_k 0.8063 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Co++ = CoSO4 + -llnl_gamma 3.0 + log_k +0.0436 + -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4 +# Enthalpy of formation: -967.375 kJ/mol + -analytic 2.4606e+000 1.0086e-003 -6.1450e+001 -1.0148e+000 -1.0444e+000 +# -Range: 0-200 + +1.0000 SeO4-- + 1.0000 Co++ = CoSeO4 + -llnl_gamma 3.0 + log_k +2.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Cr+++ = Cr(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Cr+++ = Cr(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -18 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Cr+++ = Cr(OH)4- +4.0000 H+ + -llnl_gamma 4.0 + log_k -27.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Cr+++ = Cr2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -5.06 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 2.0000 CrO4-- = Cr2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +14.5192 + -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2 +# Enthalpy of formation: -356.2 kcal/mol + -analytic 1.3749e+002 6.5773e-002 -7.9472e+002 -5.6525e+001 -1.2441e+001 +# -Range: 0-300 + +4.0000 H2O + 3.0000 Cr+++ = Cr3(OH)4+5 +4.0000 H+ + -llnl_gamma 6.0 + log_k -8.15 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cr+++ + 1.0000 Br- = CrBr++ + -llnl_gamma 4.5 + log_k -2.7813 + -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2 +# Enthalpy of formation: -78.018 kcal/mol + -analytic 9.4384e+001 3.4704e-002 -3.6750e+003 -3.8461e+001 -5.7373e+001 +# -Range: 0-300 + +1.0000 Cr+++ + 1.0000 Cl- = CrCl++ + -llnl_gamma 4.5 + log_k -0.149 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Cr+++ = CrCl2+ + -llnl_gamma 4.0 + log_k +0.1596 + -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+ +# Enthalpy of formation: -126.997 kcal/mol + -analytic 2.0114e+002 7.3878e-002 -6.2218e+003 -8.1677e+001 -9.7144e+001 +# -Range: 0-300 + +1.0000 Cl- + 2.000 H+ + 1.0000 CrO4-- = CrO3Cl- + 1.0000 H2O + -llnl_gamma 4.0 + log_k 7.5270 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- +# Enthalpy of formation: -0 kcal/mol + -analytic 2.7423e+002 1.0013e-001 -6.0072e+003 -1.1168e+002 -9.3817e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Cr+++ = CrOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -4 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Cs+ = Cs(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.771 + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(CH3COO)2- +# Enthalpy of formation: -293.57 kcal/mol + -analytic -1.6956e+002 -4.0378e-002 4.5773e+003 6.3241e+001 7.1475e+001 +# -Range: 0-300 + +1.0000 Cs+ + 1.0000 Br- = CsBr + -llnl_gamma 3.0 + log_k -0.2712 + -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr +# Enthalpy of formation: -88.09 kcal/mol + -analytic 1.2064e+002 3.2000e-002 -3.8770e+003 -4.7458e+001 -6.0533e+001 +# -Range: 0-300 + +1.0000 Cs+ + 1.0000 CH3COOH = CsCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.7352 + -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsCH3COO +# Enthalpy of formation: -176.32 kcal/mol + -analytic 2.4280e+001 -2.8642e-003 -3.1339e+003 -8.1616e+000 2.2684e+005 +# -Range: 0-300 + +1.0000 Cs+ + 1.0000 Cl- = CsCl + -llnl_gamma 3.0 + log_k -0.1385 + -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl +# Enthalpy of formation: -100.95 kcal/mol + -analytic 1.2472e+002 3.3730e-002 -3.9130e+003 -4.9212e+001 -6.1096e+001 +# -Range: 0-300 + +1.0000 I- + 1.0000 Cs+ = CsI + -llnl_gamma 3.0 + log_k +0.2639 + -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI +# Enthalpy of formation: -76.84 kcal/mol + -analytic 1.1555e+002 3.1419e-002 -3.3496e+003 -4.5828e+001 -5.2302e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Cu++ = Cu(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -5.8824 + -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)2 +# Enthalpy of formation: -222.69 kcal/mol + -analytic -2.6689e+001 1.8048e-003 -1.8244e+003 7.7008e+000 6.5408e+005 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Cu+ = Cu(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.2139 + -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)2- +# Enthalpy of formation: -219.74 kcal/mol + -analytic -3.2712e+002 -5.9087e-002 1.1386e+004 1.2017e+002 1.7777e+002 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Cu++ = Cu(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -9.3788 + -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)3- +# Enthalpy of formation: -345.32 kcal/mol + -analytic 3.9475e+001 -6.2867e-003 -1.3233e+004 -1.0643e+001 2.1121e+006 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Cu++ = Cu(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.4757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 NH3 + 1.0000 Cu++ = Cu(NH3)2++ + -llnl_gamma 4.5 + log_k +7.4512 + -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2 +# Enthalpy of formation: -142.112 kJ/mol + -analytic 1.1526e+002 4.8192e-003 -2.5139e+003 -4.0733e+001 -3.9261e+001 +# -Range: 0-300 + +3.0000 NH3 + 1.0000 Cu++ = Cu(NH3)3++ + -llnl_gamma 4.5 + log_k +10.2719 + -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2 +# Enthalpy of formation: -245.6 kJ/mol + -analytic 1.3945e+002 -3.8236e-004 -2.8137e+003 -4.8336e+001 -4.3946e+001 +# -Range: 0-300 + +2.0000 NO2- + 1.0000 Cu++ = Cu(NO2)2 + -llnl_gamma 3.0 + log_k +3.0300 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cu+ + 1.0000 CH3COOH = CuCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.4274 + -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuCH3COO +# Enthalpy of formation: -99.97 kcal/mol + -analytic 6.3784e+000 -4.5464e-004 -1.9995e+003 -2.8359e+000 2.7224e+005 +# -Range: 0-300 + +1.0000 Cu++ + 1.0000 CH3COOH = CuCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.5252 + -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuCH3COO+ +# Enthalpy of formation: -103.12 kcal/mol + -analytic -1.4930e+001 5.1278e-004 -3.4874e+002 4.3605e+000 2.3504e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 HCO3- + 1.0000 Cu++ = CuCO3(OH)2-- +3.0000 H+ + -llnl_gamma 4.0 + log_k -23.444 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Cu++ = CuCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -3.3735 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cu++ + 1.0000 Cl- = CuCl+ + -llnl_gamma 4.0 + log_k +0.4370 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Cu++ = CuCl2 + -llnl_gamma 3.0 + log_k +0.1585 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Cu+ = CuCl2- + -llnl_gamma 4.0 + log_k +4.8212 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Cu+ = CuCl3-- + -llnl_gamma 4.0 + log_k +5.6289 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Cu++ = CuCl4-- + -llnl_gamma 4.0 + log_k -4.5681 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 F- + 1.0000 Cu++ = CuF+ + -llnl_gamma 4.0 + log_k +1.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Cu++ = CuH2PO4+ + -llnl_gamma 4.0 + log_k +8.9654 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Cu++ = CuHPO4 + -llnl_gamma 3.0 + log_k +4.0600 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NH3 + 1.0000 Cu++ = CuNH3++ + -llnl_gamma 4.5 + log_k +4.0400 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO2- + 1.0000 Cu++ = CuNO2+ + -llnl_gamma 4.0 + log_k +2.0200 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Cu++ = CuO2-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -39.4497 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Cu++ = CuOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.2875 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Cu++ = CuPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.4718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Cu++ = CuSO4 + -llnl_gamma 0.0 + log_k +2.3600 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Dy+++ = Dy(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(CH3COO)2+ +# Enthalpy of formation: -405.71 kcal/mol + -analytic -2.7249e+001 2.7507e-003 -1.7500e+003 7.9356e+000 6.8668e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Dy+++ = Dy(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(CH3COO)3 +# Enthalpy of formation: -526.62 kcal/mol + -analytic -2.4199e+001 6.2065e-003 -2.8937e+003 5.0176e+000 1.0069e+006 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Dy+++ = Dy(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.4576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Dy+++ = Dy(HPO4)2- + -llnl_gamma 4.0 + log_k +9.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with DyO2- +#4.0000 H2O + 1.0000 Dy+++ = Dy(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -33.4803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Dy+++ = Dy(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.4437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Dy+++ = Dy(SO4)2- + -llnl_gamma 4.0 + log_k +5.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Dy+++ + 1.0000 CH3COOH = DyCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyCH3COO+2 +# Enthalpy of formation: -286.15 kcal/mol + -analytic -1.3635e+001 1.7329e-003 -9.4636e+002 4.0900e+000 3.6282e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Dy+++ = DyCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.3324 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+ +# Enthalpy of formation: -310.1 kcal/mol + -analytic 2.3742e+002 5.4342e-002 -6.9953e+003 -9.3949e+001 -1.0922e+002 +# -Range: 0-300 + +1.0000 Dy+++ + 1.0000 Cl- = DyCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2 +# Enthalpy of formation: -203.2 kcal/mol + -analytic 6.9134e+001 3.7129e-002 -1.3839e+003 -3.0432e+001 -2.1615e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Dy+++ = DyCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+ +# Enthalpy of formation: -242.2 kcal/mol + -analytic 1.8868e+002 7.7901e-002 -4.3528e+003 -7.9735e+001 -6.7978e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Dy+++ = DyCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3 +# Enthalpy of formation: -284.2 kcal/mol + -analytic 3.6761e+002 1.2471e-001 -9.0651e+003 -1.5147e+002 -1.4156e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Dy+++ = DyCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4- +# Enthalpy of formation: -329.6 kcal/mol + -analytic 3.9134e+002 1.2288e-001 -9.2351e+003 -1.6078e+002 -1.4422e+002 +# -Range: 0-300 + +1.0000 F- + 1.0000 Dy+++ = DyF++ + -llnl_gamma 4.5 + log_k +4.6619 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2 +# Enthalpy of formation: -241.1 kcal/mol + -analytic 9.1120e+001 4.1193e-002 -2.3302e+003 -3.6734e+001 -3.6388e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Dy+++ = DyF2+ + -llnl_gamma 4.0 + log_k +8.1510 + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ +# Enthalpy of formation: -323.8 kcal/mol + -analytic 2.1325e+002 8.2483e-002 -4.5864e+003 -8.6587e+001 -7.1629e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Dy+++ = DyF3 + -llnl_gamma 3.0 + log_k +10.7605 + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3 +# Enthalpy of formation: -409.8 kcal/mol + -analytic 3.9766e+002 1.3143e-001 -8.5607e+003 -1.6056e+002 -1.3370e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Dy+++ = DyF4- + -llnl_gamma 4.0 + log_k +12.8569 + -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4- +# Enthalpy of formation: -500.8 kcal/mol + -analytic 4.1672e+002 1.2922e-001 -7.4445e+003 -1.6867e+002 -1.1629e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Dy+++ = DyH2PO4++ + -llnl_gamma 4.5 + log_k +9.3751 + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2 +# Enthalpy of formation: -479.7 kcal/mol + -analytic 9.8183e+001 6.2578e-002 7.1784e+002 -4.4383e+001 1.1172e+001 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Dy+++ = DyHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2 +# Enthalpy of formation: -329.7 kcal/mol + -analytic 2.8465e+001 3.0703e-002 3.9229e+002 -1.5036e+001 6.1127e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Dy+++ = DyHPO4+ + -llnl_gamma 4.0 + log_k +5.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Dy+++ = DyNO3++ + -llnl_gamma 4.5 + log_k +0.1415 + -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2 +# Enthalpy of formation: -223.2 kcal/mol + -analytic 6.4353e+000 2.4556e-002 2.5866e+003 -8.9975e+000 4.0359e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Dy+++ = DyO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.1171 + -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ +# Enthalpy of formation: -209 kcal/mol + -analytic 1.9069e+002 3.0358e-002 -1.3796e+004 -6.8532e+001 -2.1532e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Dy+++ = DyO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -33.4804 + -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2- +# Enthalpy of formation: -237.7 kcal/mol + -analytic 7.7395e+001 4.4204e-004 -1.3570e+004 -2.4546e+001 -4.2320e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Dy+++ = DyO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.8309 + -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H +# Enthalpy of formation: -251.1 kcal/mol + -analytic 3.3576e+002 4.6004e-002 -2.2868e+004 -1.2027e+002 -3.5693e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Dy+++ = DyOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.8342 + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2 +# Enthalpy of formation: -216.5 kcal/mol + -analytic 7.0856e+001 1.2473e-002 -6.2419e+003 -2.4841e+001 -9.7420e+001 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Dy+++ = DyPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Dy+++ = DySO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ +# Enthalpy of formation: -379 kcal/mol + -analytic 3.0672e+002 8.6459e-002 -9.0386e+003 -1.2063e+002 -1.4113e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Er+++ = Er(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(CH3COO)2+ +# Enthalpy of formation: -408.54 kcal/mol + -analytic -3.1458e+001 1.4715e-003 -1.0556e+003 9.1586e+000 6.1669e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Er+++ = Er(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(CH3COO)3 +# Enthalpy of formation: -529.99 kcal/mol + -analytic -2.1575e+001 5.9740e-003 -2.0489e+003 3.3624e+000 8.8933e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Er+++ = Er(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Er+++ = Er(HPO4)2- + -llnl_gamma 4.0 + log_k +10.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with ErO2- +#4.0000 H2O + 1.0000 Er+++ = Er(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -32.5803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Er+++ = Er(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Er+++ = Er(SO4)2- + -llnl_gamma 4.0 + log_k +5.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Er+++ + 1.0000 CH3COOH = ErCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErCH3COO+2 +# Enthalpy of formation: -288.52 kcal/mol + -analytic -1.2519e+001 1.5558e-003 -8.5344e+002 3.5918e+000 3.4888e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Er+++ = ErCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.1858 + -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+ +# Enthalpy of formation: -312.6 kcal/mol + -analytic 2.3838e+002 5.4549e-002 -6.9433e+003 -9.4373e+001 -1.0841e+002 +# -Range: 0-300 + +1.0000 Er+++ + 1.0000 Cl- = ErCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2 +# Enthalpy of formation: -205.4 kcal/mol + -analytic 7.4113e+001 3.7462e-002 -1.5300e+003 -3.2257e+001 -2.3896e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Er+++ = ErCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+ +# Enthalpy of formation: -244.7 kcal/mol + -analytic 2.0259e+002 7.8907e-002 -4.8271e+003 -8.4835e+001 -7.5382e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Er+++ = ErCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3 +# Enthalpy of formation: -287.1 kcal/mol + -analytic 3.9721e+002 1.2757e-001 -1.0045e+004 -1.6244e+002 -1.5686e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Er+++ = ErCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4- +# Enthalpy of formation: -333.2 kcal/mol + -analytic 4.3471e+002 1.2627e-001 -1.0669e+004 -1.7677e+002 -1.6660e+002 +# -Range: 0-300 + +1.0000 F- + 1.0000 Er+++ = ErF++ + -llnl_gamma 4.5 + log_k +4.7352 + -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2 +# Enthalpy of formation: -242.9 kcal/mol + -analytic 9.7079e+001 4.1707e-002 -2.6028e+003 -3.8805e+001 -4.0643e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Er+++ = ErF2+ + -llnl_gamma 4.0 + log_k +8.2976 + -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+ +# Enthalpy of formation: -325.7 kcal/mol + -analytic 2.2892e+002 8.3842e-002 -5.2174e+003 -9.2172e+001 -8.1481e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Er+++ = ErF3 + -llnl_gamma 3.0 + log_k +10.9071 + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3 +# Enthalpy of formation: -411.9 kcal/mol + -analytic 4.2782e+002 1.3425e-001 -9.7064e+003 -1.7148e+002 -1.5158e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Er+++ = ErF4- + -llnl_gamma 4.0 + log_k +13.0768 + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4- +# Enthalpy of formation: -503.5 kcal/mol + -analytic 4.6524e+002 1.3372e-001 -9.1895e+003 -1.8636e+002 -1.4353e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Er+++ = ErH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2 +# Enthalpy of formation: -482.2 kcal/mol + -analytic 1.0254e+002 6.2786e-002 6.3590e+002 -4.6029e+001 9.8920e+000 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Er+++ = ErHCO3++ + -llnl_gamma 4.5 + log_k +1.7724 + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2 +# Enthalpy of formation: -332.2 kcal/mol + -analytic 3.2450e+001 3.0822e-002 3.1601e+002 -1.6528e+001 4.9212e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Er+++ = ErHPO4+ + -llnl_gamma 4.0 + log_k +5.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Er+++ = ErNO3++ + -llnl_gamma 4.5 + log_k +0.1415 + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2 +# Enthalpy of formation: -226 kcal/mol + -analytic 1.0381e+001 2.4710e-002 2.5752e+003 -1.0596e+001 4.0181e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Er+++ = ErO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.9705 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+ +# Enthalpy of formation: -211.6 kcal/mol + -analytic 1.7556e+002 2.8655e-002 -1.3134e+004 -6.3050e+001 -2.0499e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Er+++ = ErO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.6008 + -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2- +# Enthalpy of formation: -241.5 kcal/mol + -analytic 1.4987e+002 9.1241e-003 -1.8521e+004 -4.9740e+001 -2.8905e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Er+++ = ErO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.3178 + -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H +# Enthalpy of formation: -254.3 kcal/mol + -analytic 3.1493e+002 4.4381e-002 -2.1821e+004 -1.1287e+002 -3.4059e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Er+++ = ErOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.7609 + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 5.7142e+001 1.0986e-002 -5.6684e+003 -1.9867e+001 -8.8467e+001 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Er+++ = ErPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.3782 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Er+++ = ErSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+ +# Enthalpy of formation: -381.048 kcal/mol + -analytic 3.0363e+002 8.5667e-002 -8.9667e+003 -1.1942e+002 -1.4001e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Eu+++ = Eu(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.6912 + -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(CH3COO)2+ +# Enthalpy of formation: -383.67 kcal/mol + -analytic -2.7589e+001 1.5772e-003 -1.1008e+003 7.9899e+000 5.6652e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Eu+++ = Eu(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -7.9824 + -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(CH3COO)3 +# Enthalpy of formation: -504.32 kcal/mol + -analytic -3.7470e+001 1.9276e-003 -1.0318e+003 9.7078e+000 7.4558e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.3993 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)3--- +3.0000 H+ + -llnl_gamma 4.0 + log_k -16.8155 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Eu+++ = Eu(HPO4)2- + -llnl_gamma 4.0 + log_k +9.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with EuO+ +#2.0000 H2O + 1.0000 Eu+++ = Eu(OH)2+ +2.0000 H+ +# -llnl_gamma 4.0 +# log_k -14.8609 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2+ +## Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 HCO3- + 1.0000 Eu+++ = Eu(OH)2CO3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -17.8462 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with EuO2H +#3.0000 H2O + 1.0000 Eu+++ = Eu(OH)3 +3.0000 H+ +# -llnl_gamma 3.0 +# log_k -24.1253 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)3 +## Enthalpy of formation: -0 kcal/mol + +# Redundant with EuO2- +#4.0000 H2O + 1.0000 Eu+++ = Eu(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -36.5958 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Eu+++ = Eu(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.9837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Eu+++ = Eu(SO4)2- + -llnl_gamma 4.0 + log_k +5.4693 + -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2- +# Enthalpy of formation: -2399 kJ/mol + -analytic 4.5178e+002 1.2285e-001 -1.3400e+004 -1.7697e+002 -2.0922e+002 +# -Range: 0-300 + +2.0000 H2O + 2.0000 Eu+++ = Eu2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -6.9182 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Eu+++ + 1.0000 Br- = EuBr++ + -llnl_gamma 4.5 + log_k +0.5572 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Eu+++ = EuBr2+ + -llnl_gamma 4.0 + log_k +0.2145 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Eu+++ + 1.0000 BrO3- = EuBrO3++ + -llnl_gamma 4.5 + log_k +4.5823 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Eu+++ + 1.0000 CH3COOH = EuCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -1.9571 + -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuCH3COO+2 +# Enthalpy of formation: -264.28 kcal/mol + -analytic -1.5090e+001 1.0352e-003 -6.4435e+002 4.6225e+000 3.1649e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Eu+++ = EuCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+ +# Enthalpy of formation: -287.9 kcal/mol + -analytic 2.3548e+002 5.3819e-002 -6.9908e+003 -9.3137e+001 -1.0915e+002 +# -Range: 0-300 + +1.0000 Eu++ + 1.0000 Cl- = EuCl+ + -llnl_gamma 4.0 + log_k +0.3819 + -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ +# Enthalpy of formation: -164 kcal/mol + -analytic 6.8695e+001 3.7619e-002 -1.0809e+003 -3.0665e+001 -1.6887e+001 +# -Range: 0-300 + +1.0000 Eu+++ + 1.0000 Cl- = EuCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2 +# Enthalpy of formation: -181.3 kcal/mol + -analytic 7.9275e+001 3.7878e-002 -1.7895e+003 -3.4041e+001 -2.7947e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Eu++ = EuCl2 + -llnl_gamma 3.0 + log_k +1.2769 + -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2 +# Enthalpy of formation: -204.6 kcal/mol + -analytic 1.0474e+002 6.7132e-002 -7.0448e+002 -4.8928e+001 -1.1024e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Eu+++ = EuCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+ +# Enthalpy of formation: -220.1 kcal/mol + -analytic 2.1758e+002 8.0336e-002 -5.5499e+003 -9.0087e+001 -8.6665e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Eu+++ = EuCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3 +# Enthalpy of formation: -261.8 kcal/mol + -analytic 4.2075e+002 1.2890e-001 -1.1288e+004 -1.7043e+002 -1.7627e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Eu++ = EuCl3- + -llnl_gamma 4.0 + log_k +2.0253 + -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3- +# Enthalpy of formation: -246.8 kcal/mol + -analytic 1.1546e+001 6.4683e-002 3.7299e+003 -1.6672e+001 5.8196e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Eu+++ = EuCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4- +# Enthalpy of formation: -306.8 kcal/mol + -analytic 4.8122e+002 1.3081e-001 -1.2950e+004 -1.9302e+002 -2.0222e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Eu++ = EuCl4-- + -llnl_gamma 4.0 + log_k +2.8470 + -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 +# Enthalpy of formation: -290.6 kcal/mol + -analytic -1.2842e+002 5.0789e-002 9.8815e+003 3.3565e+001 1.5423e+002 +# -Range: 0-300 + +1.0000 F- + 1.0000 Eu++ = EuF+ + -llnl_gamma 4.0 + log_k -1.3487 + -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+ +# Enthalpy of formation: -202.2 kcal/mol + -analytic 6.2412e+001 3.5839e-002 -1.3660e+003 -2.8223e+001 -2.1333e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Eu+++ = EuF++ + -llnl_gamma 4.5 + log_k +4.4420 + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 +# Enthalpy of formation: -219.2 kcal/mol + -analytic 1.0063e+002 4.1834e-002 -2.7355e+003 -4.0195e+001 -4.2714e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Eu++ = EuF2 + -llnl_gamma 3.0 + log_k -2.0378 + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2 +# Enthalpy of formation: -282.2 kcal/mol + -analytic 1.2065e+002 7.1705e-002 -1.7998e+003 -5.5760e+001 -2.8121e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Eu+++ = EuF2+ + -llnl_gamma 4.0 + log_k +7.7112 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+ +# Enthalpy of formation: -301.7 kcal/mol + -analytic 2.4099e+002 8.4714e-002 -5.7702e+003 -9.6640e+001 -9.0109e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Eu+++ = EuF3 + -llnl_gamma 3.0 + log_k +10.1741 + -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3 +# Enthalpy of formation: -387.3 kcal/mol + -analytic 4.5022e+002 1.3560e-001 -1.0801e+004 -1.7951e+002 -1.6867e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Eu++ = EuF3- + -llnl_gamma 4.0 + log_k -2.5069 + -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3- +# Enthalpy of formation: -365.7 kcal/mol + -analytic -2.8441e+001 5.5972e-002 4.4573e+003 -2.2782e+000 6.9558e+001 +# -Range: 0-300 + +4.0000 F- + 1.0000 Eu+++ = EuF4- + -llnl_gamma 4.0 + log_k +12.1239 + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4- +# Enthalpy of formation: -477.8 kcal/mol + -analytic 5.0246e+002 1.3629e-001 -1.1092e+004 -1.9952e+002 -1.7323e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Eu++ = EuF4-- + -llnl_gamma 4.0 + log_k -2.8294 + -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 +# Enthalpy of formation: -455.7 kcal/mol + -analytic -1.8730e+002 3.9237e-002 1.2303e+004 5.3179e+001 1.9204e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Eu+++ = EuH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2 +# Enthalpy of formation: -457.6 kcal/mol + -analytic 1.0873e+002 6.3416e-002 2.7202e+002 -4.8113e+001 4.2122e+000 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Eu+++ = EuHCO3++ + -llnl_gamma 4.5 + log_k +1.6258 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2 +# Enthalpy of formation: -307.5 kcal/mol + -analytic 3.9266e+001 3.1608e-002 -9.8731e+001 -1.8875e+001 -1.5524e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Eu+++ = EuHPO4+ + -llnl_gamma 4.0 + log_k +5.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 IO3- + 1.0000 Eu+++ = EuIO3++ + -llnl_gamma 4.5 + log_k +2.1560 + -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 +# Enthalpy of formation: -814.927 kJ/mol + -analytic 1.4970e+002 4.7369e-002 -4.1559e+003 -5.9687e+001 -6.4893e+001 +# -Range: 0-300 + +1.0000 NO3- + 1.0000 Eu+++ = EuNO3++ + -llnl_gamma 4.5 + log_k +0.8745 + -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2 +# Enthalpy of formation: -201.8 kcal/mol + -analytic 1.7398e+001 2.5467e-002 2.2683e+003 -1.2810e+001 3.5389e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Eu+++ = EuO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+ +# Enthalpy of formation: -186.5 kcal/mol + -analytic 1.8876e+002 3.0194e-002 -1.3836e+004 -6.7770e+001 -2.1595e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Eu+++ = EuO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -34.5066 + -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2- +# Enthalpy of formation: -214.1 kcal/mol + -analytic 7.5244e+001 3.7089e-004 -1.3587e+004 -2.3859e+001 -4.6713e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Eu+++ = EuO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.4173 + -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H +# Enthalpy of formation: -228.2 kcal/mol + -analytic 3.6754e+002 5.3868e-002 -2.4034e+004 -1.3272e+002 -3.7514e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOH(CO3)2-- +3.0000 H+ + -llnl_gamma 4.0 + log_k -15.176 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Eu+++ = EuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2 +# Enthalpy of formation: -194.373 kcal/mol + -analytic 6.7691e+001 1.2066e-002 -6.1871e+003 -2.3617e+001 -9.6563e+001 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOHCO3 +2.0000 H+ + -llnl_gamma 3.0 + log_k -8.4941 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Eu+++ = EuPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.1218 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Eu+++ = EuSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ +# Enthalpy of formation: -347.2 kcal/mol + -analytic 3.0587e+002 8.6208e-002 -9.0387e+003 -1.2026e+002 -1.4113e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Fe++ = Fe(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.0295 + -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(CH3COO)2 +# Enthalpy of formation: -259.1 kcal/mol + -analytic -2.9862e+001 1.3901e-003 -1.6908e+003 8.6283e+000 6.0125e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Fe++ = Fe(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -20.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Fe+++ = Fe(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Fe+++ = Fe(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -12 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Fe++ = Fe(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -31 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Fe+++ = Fe(OH)4- +4.0000 H+ + -llnl_gamma 4.0 + log_k -21.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Fe++ = Fe(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -46 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Fe+++ = Fe(SO4)2- + -llnl_gamma 4.0 + log_k +3.2137 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Fe+++ = Fe2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -2.95 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Fe+++ = Fe3(OH)4+5 +4.0000 H+ + -llnl_gamma 6.0 + log_k -6.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Fe++ + 1.0000 CH3COOH = FeCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.4671 + -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeCH3COO+ +# Enthalpy of formation: -139.06 kcal/mol + -analytic -1.3781e+001 9.6253e-004 -7.5310e+002 4.0135e+000 2.3416e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Fe++ = FeCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -5.5988 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Fe+++ = FeCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -0.6088 + -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ +# Enthalpy of formation: -188.748 kcal/mol + -analytic 1.7100e+002 8.0413e-002 -4.3217e+002 -7.8449e+001 -6.7948e+000 +# -Range: 0-300 + +1.0000 Fe++ + 1.0000 Cl- = FeCl+ + -llnl_gamma 4.0 + log_k -0.1605 + -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+ +# Enthalpy of formation: -61.26 kcal/mol + -analytic 8.2435e+001 3.7755e-002 -1.4765e+003 -3.5918e+001 -2.3064e+001 +# -Range: 0-300 + +1.0000 Fe+++ + 1.0000 Cl- = FeCl++ + -llnl_gamma 4.5 + log_k -0.8108 + -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2 +# Enthalpy of formation: -180.018 kJ/mol + -analytic 1.6186e+002 5.9436e-002 -5.1913e+003 -6.5852e+001 -8.1053e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Fe++ = FeCl2 + -llnl_gamma 3.0 + log_k -2.4541 + -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2 +# Enthalpy of formation: -100.37 kcal/mol + -analytic 1.9171e+002 7.8070e-002 -4.1048e+003 -8.2292e+001 -6.4108e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Fe+++ = FeCl2+ + -llnl_gamma 4.0 + log_k +2.1300 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Fe+++ = FeCl4- + -llnl_gamma 4.0 + log_k -0.79 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Fe++ = FeCl4-- + -llnl_gamma 4.0 + log_k -1.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2 +# Enthalpy of formation: -0 kcal/mol + -analytic -2.4108e+002 -6.0086e-003 9.7979e+003 8.4084e+001 1.5296e+002 +# -Range: 0-300 + +1.0000 Fe++ + 1.0000 F- = FeF+ + -llnl_gamma 4.0 + log_k +1.3600 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Fe+++ + 1.0000 F- = FeF++ + -llnl_gamma 4.5 + log_k +4.1365 + -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2 +# Enthalpy of formation: -370.601 kJ/mol + -analytic 1.7546e+002 6.3754e-002 -4.3166e+003 -7.1052e+001 -6.7408e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Fe+++ = FeF2+ + -llnl_gamma 4.0 + log_k +8.3498 + -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ +# Enthalpy of formation: -696.298 kJ/mol + -analytic 2.9080e+002 1.0393e-001 -7.2118e+003 -1.1688e+002 -1.1262e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe++ = FeH2PO4+ + -llnl_gamma 4.0 + log_k +2.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe+++ = FeH2PO4++ + -llnl_gamma 4.5 + log_k +4.1700 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Fe++ = FeHCO3+ + -llnl_gamma 4.0 + log_k +2.7200 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Fe++ = FeHPO4 + -llnl_gamma 3.0 + log_k +3.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Fe+++ = FeHPO4+ + -llnl_gamma 4.0 + log_k +10.1800 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO2- + 1.0000 Fe+++ = FeNO2++ + -llnl_gamma 4.5 + log_k +3.1500 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Fe+++ = FeNO3++ + -llnl_gamma 4.5 + log_k +1.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Fe++ = FeOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -9.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Fe+++ = FeOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.19 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Fe++ = FePO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -4.3918 + -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Fe++ = FeSO4 + -llnl_gamma 3.0 + log_k +2.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Fe+++ = FeSO4+ + -llnl_gamma 4.0 + log_k +1.9276 + -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+ +# Enthalpy of formation: -932.001 kJ/mol + -analytic 2.5178e+002 1.0080e-001 -6.0977e+003 -1.0483e+002 -9.5223e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Gd+++ = Gd(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(CH3COO)2+ +# Enthalpy of formation: -401.74 kcal/mol + -analytic -4.3124e+001 1.2995e-004 -4.3494e+002 1.3677e+001 5.1224e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Gd+++ = Gd(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(CH3COO)3 +# Enthalpy of formation: -521.58 kcal/mol + -analytic -8.8296e+001 -5.0939e-003 1.2268e+003 2.8513e+001 6.0745e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Gd+++ = Gd(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.5576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Gd+++ = Gd(HPO4)2- + -llnl_gamma 4.0 + log_k +9.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with GdO2- +#4.0000 H2O + 1.0000 Gd+++ = Gd(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -33.8803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Gd+++ = Gd(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.9437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Gd+++ = Gd(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Gd+++ + 1.0000 CH3COOH = GdCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdCH3COO+2 +# Enthalpy of formation: -283.1 kcal/mol + -analytic -1.4118e+001 1.6660e-003 -7.5206e+002 4.2614e+000 3.1187e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Gd+++ = GdCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+ +# Enthalpy of formation: -307.6 kcal/mol + -analytic 2.3628e+002 5.4100e-002 -7.0746e+003 -9.3413e+001 -1.1046e+002 +# -Range: 0-300 + +1.0000 Gd+++ + 1.0000 Cl- = GdCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2 +# Enthalpy of formation: -200.6 kcal/mol + -analytic 8.0750e+001 3.8524e-002 -1.8591e+003 -3.4621e+001 -2.9034e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Gd+++ = GdCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ +# Enthalpy of formation: -239 kcal/mol + -analytic 2.1754e+002 8.0996e-002 -5.6121e+003 -9.0067e+001 -8.7635e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Gd+++ = GdCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3 +# Enthalpy of formation: -280.2 kcal/mol + -analytic 4.1398e+002 1.2829e-001 -1.1230e+004 -1.6770e+002 -1.7535e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Gd+++ = GdCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4- +# Enthalpy of formation: -324.3 kcal/mol + -analytic 4.7684e+002 1.3157e-001 -1.3068e+004 -1.9118e+002 -2.0405e+002 +# -Range: 0-300 + +1.0000 Gd+++ + 1.0000 F- = GdF++ + -llnl_gamma 4.5 + log_k +4.5886 + -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2 +# Enthalpy of formation: -239.3 kcal/mol + -analytic 1.0060e+002 4.2181e-002 -2.6024e+003 -4.0347e+001 -4.0637e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Gd+++ = GdF2+ + -llnl_gamma 4.0 + log_k +7.9311 + -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+ +# Enthalpy of formation: -321.8 kcal/mol + -analytic 2.3793e+002 8.4732e-002 -5.4950e+003 -9.5689e+001 -8.5815e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Gd+++ = GdF3 + -llnl_gamma 3.0 + log_k +10.4673 + -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3 +# Enthalpy of formation: -407.4 kcal/mol + -analytic 4.4257e+002 1.3500e-001 -1.0377e+004 -1.7680e+002 -1.6205e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Gd+++ = GdF4- + -llnl_gamma 4.0 + log_k +12.4904 + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4- +# Enthalpy of formation: -497.3 kcal/mol + -analytic 4.9026e+002 1.3534e-001 -1.0586e+004 -1.9501e+002 -1.6533e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Gd+++ = GdH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2 +# Enthalpy of formation: -476.6 kcal/mol + -analytic 1.1058e+002 6.4124e-002 1.3451e+002 -4.8758e+001 2.0660e+000 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Gd+++ = GdHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2 +# Enthalpy of formation: -326.7 kcal/mol + -analytic 4.1973e+001 3.2521e-002 -2.3475e+002 -1.9864e+001 -3.6757e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Gd+++ = GdHPO4+ + -llnl_gamma 4.0 + log_k -185.109 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Gd+++ = GdNO3++ + -llnl_gamma 4.5 + log_k +0.4347 + -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2 +# Enthalpy of formation: -219.8 kcal/mol + -analytic 2.0253e+001 2.6372e-002 1.8785e+003 -1.3723e+001 2.9306e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Gd+++ = GdO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+ +# Enthalpy of formation: -205.5 kcal/mol + -analytic 2.0599e+002 3.2521e-002 -1.4547e+004 -7.4048e+001 -2.2705e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Gd+++ = GdO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -34.4333 + -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- +# Enthalpy of formation: -233 kcal/mol + -analytic 1.2067e+002 6.6276e-003 -1.5531e+004 -4.0448e+001 -4.3587e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Gd+++ = GdO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.2707 + -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H +# Enthalpy of formation: -247.2 kcal/mol + -analytic 3.6324e+002 4.7938e-002 -2.4275e+004 -1.2988e+002 -3.7889e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Gd+++ = GdOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2 +# Enthalpy of formation: -213.4 kcal/mol + -analytic 8.3265e+001 1.4153e-002 -6.8229e+003 -2.9301e+001 -1.0649e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Gd+++ = GdPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.1218 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Gd+++ = GdSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+ +# Enthalpy of formation: -376.8 kcal/mol + -analytic 3.0783e+002 8.6798e-002 -1.1246e+004 -1.2109e+002 -1.7557e+002 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 H+ = H(O_phthalate)- + -llnl_gamma 4.0 + log_k +5.4080 + -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 CrO4-- = H2CrO4 + -llnl_gamma 3.0 + log_k +5.1750 + -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 +# Enthalpy of formation: -200.364 kcal/mol + -analytic 4.2958e+002 1.4939e-001 -1.1474e+004 -1.7396e+002 -1.9499e+002 +# -Range: 0-200 + +2.0000 H+ + 2.0000 F- = H2F2 + -llnl_gamma 3.0 + log_k +6.7680 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 2.0000 H+ = H2P2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +12.0709 + -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2 +# Enthalpy of formation: -544.6 kcal/mol + -analytic 1.4825e+002 6.7021e-002 -2.8329e+003 -5.9251e+001 -4.4248e+001 +# -Range: 0-300 + +3.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = H2PO3F +1.0000 H2O + -llnl_gamma 3.0 + log_k +12.1047 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ = H2PO4- + -llnl_gamma 4.0 + log_k +7.2054 + -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4- +# Enthalpy of formation: -309.82 kcal/mol + -analytic 8.2149e+001 3.4077e-002 -1.0431e+003 -3.2970e+001 -1.6301e+001 +# -Range: 0-300 + +#1.0000 HS- + 1.0000 H+ = H2S +# -llnl_gamma 3.0 +# log_k +6.99 +# -analytic 1.2833e+002 5.1641e-002 -1.1681e+003 -5.3665e+001 -1.8266e+001 +# -Range: 0-300 +# these (above) H2S values are from +# Suleimenov & Seward, Geochim. Cosmochim. Acta, v. 61, p. 5187-5198. +# values below are the original Thermo.com.v8.r6.230 data from somewhere + +1.0000 HS- + 1.0000 H+ = H2S + -llnl_gamma 3.0 + log_k +6.9877 + -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S +# Enthalpy of formation: -9.001 kcal/mol + -analytic 3.9283e+001 2.8727e-002 1.3477e+003 -1.8331e+001 2.1018e+001 +# -Range: 0-300 + +2.0000 H+ + 1.0000 SO3-- = H2SO3 + -llnl_gamma 3.0 + log_k +9.2132 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 SO4-- = H2SO4 + -llnl_gamma 3.0 + log_k -1.0209 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 Se-- = H2Se + -llnl_gamma 3.0 + log_k +18.7606 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se +# Enthalpy of formation: 19.412 kJ/mol + -analytic 3.6902e+002 1.2855e-001 -5.5900e+003 -1.4946e+002 -9.5054e+001 +# -Range: 0-200 + +2.0000 H+ + 1.0000 SeO3-- = H2SeO3 + -llnl_gamma 3.0 + log_k +9.8589 + -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 +# Enthalpy of formation: -507.469 kJ/mol + -analytic 2.7850e+002 1.0460e-001 -5.4934e+003 -1.1371e+002 -9.3383e+001 +# -Range: 0-200 + +2.0000 H2O + 1.0000 SiO2 = H2SiO4-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -22.96 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 TcO4-- = H2TcO4 + -llnl_gamma 3.0 + log_k +9.0049 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = H2VO4- + 2.0000 H+ + -llnl_gamma 4.0 + log_k -7.0922 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- +# Enthalpy of formation: -0 kcal/mol + -analytic 1.7105e+001 -1.7503e-002 -4.2671e+003 -1.8910e+000 -6.6589e+001 +# -Range: 0-300 + +1.0000 H2AsO4- + 1.0000 H+ = H3AsO4 + -llnl_gamma 3.0 + log_k +2.2492 + -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4 +# Enthalpy of formation: -902.381 kJ/mol + -analytic 1.4043e+002 4.6288e-002 -3.5868e+003 -5.6560e+001 -6.0957e+001 +# -Range: 0-200 + +3.0000 H+ + 2.0000 HPO4-- = H3P2O7- +1.0000 H2O + -llnl_gamma 4.0 + log_k +14.4165 + -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7- +# Enthalpy of formation: -544.1 kcal/mol + -analytic 2.3157e+002 1.0161e-001 -4.3723e+003 -9.4050e+001 -6.8295e+001 +# -Range: 0-300 + +2.0000 H+ + 1.0000 HPO4-- = H3PO4 + -llnl_gamma 3.0 + log_k +9.3751 + -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 +# Enthalpy of formation: -307.92 kcal/mol + -analytic 1.8380e+002 6.7320e-002 -3.7792e+003 -7.3463e+001 -5.9025e+001 +# -Range: 0-300 + +8.0000 H2O + 4.0000 SiO2 = H4(H2SiO4)4---- +4.0000 H+ + -llnl_gamma 4.0 + log_k -35.94 + -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H+ + 2.0000 HPO4-- = H4P2O7 +1.0000 H2O + -llnl_gamma 3.0 + log_k +15.9263 + -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7 +# Enthalpy of formation: -2268.6 kJ/mol + -analytic 6.9026e+002 2.4309e-001 -1.6165e+004 -2.7989e+002 -2.7475e+002 +# -Range: 0-200 + +8.0000 H2O + 4.0000 SiO2 = H6(H2SiO4)4-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -13.64 + -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Al+++ = HAlO2 +3.0000 H+ + -llnl_gamma 3.0 + log_k -16.4329 + -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2 +# Enthalpy of formation: -230.73 kcal/mol + -analytic 4.2012e+001 1.9980e-002 -7.7847e+003 -1.5470e+001 -1.2149e+002 +# -Range: 0-300 + +1.0000 H2AsO3- + 1.0000 H+ = HAsO2 +1.0000 H2O + -llnl_gamma 3.0 + log_k 9.2792 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 +# Enthalpy of formation: -0 kcal/mol + -analytic 3.1290e+002 9.3052e-002 -6.5052e+003 -1.2510e+002 -1.1058e+002 +# -Range: 0-200 + +1.0000 H2AsO4- + 1.0000 H+ + 1.0000 F- = HAsO3F- +1.0000 H2O + -llnl_gamma 4.0 + log_k +46.1158 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2AsO4- = HAsO4-- +1.0000 H+ + -llnl_gamma 4.0 + log_k -6.7583 + -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2 +# Enthalpy of formation: -216.62 kcal/mol + -analytic -8.4546e+001 -3.4630e-002 1.1829e+003 3.3997e+001 1.8483e+001 +# -Range: 0-300 + +3.0000 H+ + 2.0000 HS- + 1.0000 H2AsO3- = HAsS2 +3.0000 H2O + -llnl_gamma 3.0 + log_k +30.4803 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 BrO- = HBrO + -llnl_gamma 3.0 + log_k +8.3889 + -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 Cyanide- = HCyanide + -llnl_gamma 3.0 + log_k +9.2359 + -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide +# Enthalpy of formation: 25.6 kcal/mol + -analytic 1.0536e+001 2.3105e-002 3.3038e+003 -7.7786e+000 5.1550e+001 +# -Range: 0-300 + +1.0000 H+ + 1.0000 Cl- = HCl + -llnl_gamma 3.0 + log_k -0.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction HCl +# Enthalpy of formation: -0 kcal/mol + -analytic 4.1893e+002 1.1103e-001 -1.1784e+004 -1.6697e+002 -1.8400e+002 +# -Range: 0-300 + +1.0000 H+ + 1.0000 ClO- = HClO + -llnl_gamma 3.0 + log_k +7.5692 + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 ClO2- = HClO2 + -llnl_gamma 3.0 + log_k +3.1698 + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Co++ = HCoO2- +3.0000 H+ + -llnl_gamma 4.0 + log_k -21.243 + -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 CrO4-- = HCrO4- + -llnl_gamma 4.0 + log_k +6.4944 + -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4- +# Enthalpy of formation: -209.9 kcal/mol + -analytic 4.4944e+001 3.2740e-002 1.8400e+002 -1.9722e+001 2.8578e+000 +# -Range: 0-300 + +1.0000 H+ + 1.0000 F- = HF + -llnl_gamma 3.0 + log_k +3.1681 + -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF +# Enthalpy of formation: -76.835 kcal/mol + -analytic 8.6626e+001 3.2861e-002 -2.3026e+003 -3.4559e+001 -3.5956e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 H+ = HF2- + -llnl_gamma 4.0 + log_k +2.5509 + -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2- +# Enthalpy of formation: -155.34 kcal/mol + -analytic 1.4359e+002 4.0866e-002 -4.6776e+003 -5.5574e+001 -7.3032e+001 +# -Range: 0-300 + +1.0000 IO3- + 1.0000 H+ = HIO3 + -llnl_gamma 3.0 + log_k +0.4915 + -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 N3- + 1.0000 H+ = HN3 + -llnl_gamma 3.0 + log_k +4.7001 + -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 +# Enthalpy of formation: 260.14 kJ/mol + -analytic 6.9976e+001 2.4359e-002 -7.1947e+002 -2.8339e+001 -1.2242e+001 +# -Range: 0-200 + +1.0000 NO2- + 1.0000 H+ = HNO2 + -llnl_gamma 3.0 + log_k +3.2206 + -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2 +# Enthalpy of formation: -119.382 kJ/mol + -analytic 1.9653e+000 -1.1603e-004 0.0000e+000 0.0000e+000 1.1569e+005 +# -Range: 0-200 + +1.0000 NO3- + 1.0000 H+ = HNO3 + -llnl_gamma 3.0 + log_k -1.3025 + -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3 +# Enthalpy of formation: -45.41 kcal/mol + -analytic 9.9744e+001 3.4866e-002 -3.0975e+003 -4.0830e+001 -4.8363e+001 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 H+ = HP2O7--- +1.0000 H2O + -llnl_gamma 4.0 + log_k +5.4498 + -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3 +# Enthalpy of formation: -2274.99 kJ/mol + -analytic 3.9159e+002 1.5438e-001 -8.7071e+003 -1.6283e+002 -1.3598e+002 +# -Range: 0-300 + +2.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = HPO3F- +1.0000 H2O + -llnl_gamma 4.0 + log_k +11.2988 + -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- +# Enthalpy of formation: -0 kcal/mol + +1.0000 RuO4 + 1.0000 H2O = HRuO5- +1.0000 H+ + -llnl_gamma 4.0 + log_k -11.5244 + -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 S2O3-- = HS2O3- + -llnl_gamma 4.0 + log_k 1.0139 + -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO3-- + 1.0000 H+ = HSO3- + -llnl_gamma 4.0 + log_k +7.2054 + -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3- +# Enthalpy of formation: -149.67 kcal/mol + -analytic 5.5899e+001 3.3623e-002 -5.0120e+002 -2.3040e+001 -7.8373e+000 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 H+ = HSO4- + -llnl_gamma 4.0 + log_k +1.9791 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4- +# Enthalpy of formation: -212.5 kcal/mol + -analytic 4.9619e+001 3.0368e-002 -1.1558e+003 -2.1335e+001 -1.8051e+001 +# -Range: 0-300 + +4.0000 HS- + 3.0000 H+ + 2.0000 Sb(OH)3 = HSb2S4- +6.0000 H2O + -llnl_gamma 4.0 + log_k +50.6100 + -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- +# Enthalpy of formation: -0 kcal/mol + -analytic 1.7540e+002 8.2177e-002 1.0786e+004 -7.4874e+001 1.6826e+002 +# -Range: 0-300 + +1.0000 SeO3-- + 1.0000 H+ = HSeO3- + -llnl_gamma 4.0 + log_k +7.2861 + -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3- +# Enthalpy of formation: -122.98 kcal/mol + -analytic 5.0427e+001 3.2250e-002 2.9603e+002 -2.1711e+001 4.6044e+000 +# -Range: 0-300 + +1.0000 SeO4-- + 1.0000 H+ = HSeO4- + -llnl_gamma 4.0 + log_k +1.9058 + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- +# Enthalpy of formation: -139 kcal/mol + -analytic 1.4160e+002 3.9801e-002 -4.5392e+003 -5.5088e+001 -7.0872e+001 +# -Range: 0-300 + +1.0000 SiO2 + 1.0000 H2O = HSiO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -9.9525 + -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3- +# Enthalpy of formation: -271.88 kcal/mol + -analytic 6.4211e+001 -2.4872e-002 -1.2707e+004 -1.4681e+001 1.0853e+006 +# -Range: 0-300 + +1.0000 TcO4-- + 1.0000 H+ = HTcO4- + -llnl_gamma 4.0 + log_k +8.7071 + -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = HVO4-- +3.0000 H+ + -llnl_gamma 4.0 + log_k -15.1553 + -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 +# Enthalpy of formation: -0 kcal/mol + -analytic -7.0660e+001 -5.2457e-002 -3.5380e+003 3.3534e+001 -5.5186e+001 +# -Range: 0-300 + +5.0000 H2O + 1.0000 Hf++++ = Hf(OH)5- +5.0000 H+ + -llnl_gamma 4.0 + log_k -17.1754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Hf++++ + 1.0000 H2O = HfOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -0.2951 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Hg++ = Hg(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -2.6242 + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(CH3COO)2 +# Enthalpy of formation: -198.78 kcal/mol + -analytic -2.1959e+001 2.7774e-003 -3.2500e+003 7.7351e+000 9.1508e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Hg++ = Hg(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -4.3247 + -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(CH3COO)3- +# Enthalpy of formation: -321.9 kcal/mol + -analytic 2.1656e+001 -2.0392e-003 -1.2866e+004 -3.2932e+000 2.3073e+006 +# -Range: 0-300 + +1.0000 Hg++ + 1.0000 CH3COOH = HgCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -0.4691 + -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgCH3COO+ +# Enthalpy of formation: -79.39 kcal/mol + -analytic -1.6355e+001 1.9446e-003 -2.6676e+002 5.1978e+000 2.9805e+005 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ho+++ = Ho(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(CH3COO)2+ +# Enthalpy of formation: -407.93 kcal/mol + -analytic -2.7925e+001 2.5599e-003 -1.4779e+003 8.0785e+000 6.3736e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Ho+++ = Ho(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(CH3COO)3 +# Enthalpy of formation: -528.67 kcal/mol + -analytic -6.5547e+001 -1.1963e-004 -1.8887e+002 1.9796e+001 7.9041e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Ho+++ = Ho(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.3576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ho+++ = Ho(HPO4)2- + -llnl_gamma 4.0 + log_k +9.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ho+++ = Ho(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.3437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Ho+++ = Ho(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ho+++ + 1.0000 CH3COOH = HoCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoCH3COO+2 +# Enthalpy of formation: -288.52 kcal/mol + -analytic -1.8265e+001 1.0753e-003 -6.0695e+002 5.7211e+000 3.3055e+005 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HCO3- = HoCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.2591 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+ +# Enthalpy of formation: -312.6 kcal/mol + -analytic 2.3773e+002 5.4448e-002 -6.9916e+003 -9.4063e+001 -1.0917e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 Cl- = HoCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2 +# Enthalpy of formation: -205.6 kcal/mol + -analytic 7.3746e+001 3.7733e-002 -1.5627e+003 -3.2126e+001 -2.4407e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ho+++ = HoCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+ +# Enthalpy of formation: -244.6 kcal/mol + -analytic 1.9928e+002 7.9025e-002 -4.7775e+003 -8.3582e+001 -7.4607e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Ho+++ = HoCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3 +# Enthalpy of formation: -286.4 kcal/mol + -analytic 3.8608e+002 1.2638e-001 -9.8339e+003 -1.5809e+002 -1.5356e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Ho+++ = HoCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4- +# Enthalpy of formation: -331.7 kcal/mol + -analytic 4.2179e+002 1.2576e-001 -1.0495e+004 -1.7172e+002 -1.6388e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 F- = HoF++ + -llnl_gamma 4.5 + log_k +4.7352 + -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2 +# Enthalpy of formation: -243.8 kcal/mol + -analytic 9.5294e+001 4.1702e-002 -2.4460e+003 -3.8296e+001 -3.8195e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Ho+++ = HoF2+ + -llnl_gamma 4.0 + log_k +8.2976 + -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ +# Enthalpy of formation: -326.5 kcal/mol + -analytic 2.2330e+002 8.3497e-002 -4.9105e+003 -9.0272e+001 -7.6690e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Ho+++ = HoF3 + -llnl_gamma 3.0 + log_k +10.9071 + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3 +# Enthalpy of formation: -412.5 kcal/mol + -analytic 4.1587e+002 1.3308e-001 -9.2193e+003 -1.6717e+002 -1.4398e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Ho+++ = HoF4- + -llnl_gamma 4.0 + log_k +13.0035 + -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4- +# Enthalpy of formation: -503.4 kcal/mol + -analytic 4.4575e+002 1.3182e-001 -8.5485e+003 -1.7916e+002 -1.3352e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HPO4-- + 1.0000 H+ = HoH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2 +# Enthalpy of formation: -482.1 kcal/mol + -analytic 1.0273e+002 6.3161e-002 5.5160e+002 -4.6035e+001 8.5766e+000 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HCO3- = HoHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2 +# Enthalpy of formation: -332.1 kcal/mol + -analytic 3.3420e+001 3.1394e-002 1.9804e+002 -1.6859e+001 3.0801e+000 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HPO4-- = HoHPO4+ + -llnl_gamma 4.0 + log_k +5.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Ho+++ = HoNO3++ + -llnl_gamma 4.5 + log_k +0.2148 + -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2 +# Enthalpy of formation: -225.6 kcal/mol + -analytic 1.1069e+001 2.5142e-002 2.3943e+003 -1.0650e+001 3.7358e+001 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 H2O = HoO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.0438 + -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+ +# Enthalpy of formation: -211.4 kcal/mol + -analytic 1.9152e+002 3.0627e-002 -1.3817e+004 -6.8846e+001 -2.1565e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ho+++ = HoO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -33.4804 + -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- +# Enthalpy of formation: -240 kcal/mol + -analytic 1.7987e+002 1.2731e-002 -2.0007e+004 -6.0642e+001 -3.1224e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ho+++ = HoO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.5377 + -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H +# Enthalpy of formation: -253.8 kcal/mol + -analytic 3.3877e+002 4.6282e-002 -2.2925e+004 -1.2133e+002 -3.5782e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 H2O = HoOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.7609 + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 7.1326e+001 1.2657e-002 -6.2461e+003 -2.5018e+001 -9.7485e+001 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HPO4-- = HoPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ho+++ = HoSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+ +# Enthalpy of formation: -381.5 kcal/mol + -analytic 3.0709e+002 8.6579e-002 -9.0693e+003 -1.2078e+002 -1.4161e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 K+ = K(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.2914 + -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(CH3COO)2- +# Enthalpy of formation: -292.9 kcal/mol + -analytic -2.3036e+002 -4.6369e-002 7.0305e+003 8.4997e+001 1.0977e+002 +# -Range: 0-300 + +1.0000 K+ + 1.0000 Br- = KBr + -llnl_gamma 3.0 + log_k -1.7372 + -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr +# Enthalpy of formation: -86.32 kcal/mol + -analytic 1.1320e+002 3.4227e-002 -3.6401e+003 -4.5633e+001 -5.6833e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 CH3COOH = KCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -5.0211 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KCH3COO +# Enthalpy of formation: -175.22 kcal/mol + -analytic -2.6676e-001 -3.2675e-003 -1.7143e+003 -7.1907e-003 1.7726e+005 +# -Range: 0-300 + +1.0000 K+ + 1.0000 Cl- = KCl + -llnl_gamma 3.0 + log_k -1.4946 + -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl +# Enthalpy of formation: -96.81 kcal/mol + -analytic 1.3650e+002 3.8405e-002 -4.4014e+003 -5.4421e+001 -6.8721e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 HPO4-- = KHPO4- + -llnl_gamma 4.0 + log_k +0.7800 + -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 K+ + 1.0000 H+ = KHSO4 + -llnl_gamma 3.0 + log_k +0.8136 + -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 +# Enthalpy of formation: -270.54 kcal/mol + -analytic 1.2620e+002 5.7349e-002 -3.3670e+003 -5.3003e+001 -5.2576e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 I- = KI + -llnl_gamma 3.0 + log_k -1.598 + -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI +# Enthalpy of formation: -71.68 kcal/mol + -analytic 1.0816e+002 3.3683e-002 -3.2143e+003 -4.4054e+001 -5.0187e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 H2O = KOH +1.0000 H+ + -llnl_gamma 3.0 + log_k -14.46 + -delta_H 0 # Not possible to calculate enthalpy of reaction KOH +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 K+ = KP2O7--- +1.0000 H2O + -llnl_gamma 4.0 + log_k -1.4286 + -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 +# Enthalpy of formation: -2516.36 kJ/mol + -analytic 4.1930e+002 1.4676e-001 -1.1169e+004 -1.7255e+002 -1.7441e+002 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 K+ = KSO4- + -llnl_gamma 4.0 + log_k +0.8796 + -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4- +# Enthalpy of formation: -276.98 kcal/mol + -analytic 9.9073e+001 3.7817e-002 -2.1628e+003 -4.1297e+001 -3.3779e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 La+++ = La(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.3949 + -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(CH3COO)2+ +# Enthalpy of formation: -407.33 kcal/mol + -analytic -1.2805e+001 2.8482e-003 -2.2521e+003 2.9108e+000 6.1659e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 La+++ = La(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.5982 + -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(CH3COO)3 +# Enthalpy of formation: -527.92 kcal/mol + -analytic -3.3456e+001 1.2371e-003 -1.5978e+003 8.6343e+000 7.5717e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 La+++ = La(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 La+++ = La(HPO4)2- + -llnl_gamma 4.0 + log_k +8.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 La+++ = La(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.0437 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 La+++ = La(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 La+++ + 2.0000 H2O = La2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -22.9902 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +9.0000 H2O + 5.0000 La+++ = La5(OH)9+6 +9.0000 H+ + -llnl_gamma 6.0 + log_k -71.1557 + -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 +# Enthalpy of formation: -0 kcal/mol + +1.0000 La+++ + 1.0000 CH3COOH = LaCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.2063 + -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaCH3COO+2 +# Enthalpy of formation: -288.71 kcal/mol + -analytic -1.0803e+001 8.5239e-004 -1.1143e+003 3.3273e+000 3.4305e+005 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HCO3- = LaCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.212 + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+ +# Enthalpy of formation: -313.1 kcal/mol + -analytic 2.3046e+002 5.2419e-002 -7.1063e+003 -9.1109e+001 -1.1095e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 Cl- = LaCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2 +# Enthalpy of formation: -206.1 kcal/mol + -analytic 7.5802e+001 3.6641e-002 -1.7234e+003 -3.2578e+001 -2.6914e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 La+++ = LaCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+ +# Enthalpy of formation: -244.9 kcal/mol + -analytic 2.1632e+002 7.9274e-002 -5.5883e+003 -8.9400e+001 -8.7264e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 La+++ = LaCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 +# Enthalpy of formation: -286.4 kcal/mol + -analytic 4.2210e+002 1.2792e-001 -1.1444e+004 -1.7062e+002 -1.7869e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 La+++ = LaCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4- +# Enthalpy of formation: -331.2 kcal/mol + -analytic 4.8802e+002 1.3053e-001 -1.3344e+004 -1.9518e+002 -2.0836e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 F- = LaF++ + -llnl_gamma 4.5 + log_k +3.8556 + -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2 +# Enthalpy of formation: -243.4 kcal/mol + -analytic 9.6765e+001 4.0513e-002 -2.8042e+003 -3.8617e+001 -4.3785e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 La+++ = LaF2+ + -llnl_gamma 4.0 + log_k +6.6850 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ +# Enthalpy of formation: -325.2 kcal/mol + -analytic 2.3923e+002 8.3559e-002 -6.0536e+003 -9.5821e+001 -9.4531e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 La+++ = LaF3 + -llnl_gamma 3.0 + log_k +8.7081 + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3 +# Enthalpy of formation: -410.2 kcal/mol + -analytic 4.5123e+002 1.3460e-001 -1.1334e+004 -1.7967e+002 -1.7699e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 La+++ = LaF4- + -llnl_gamma 4.0 + log_k +10.3647 + -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4- +# Enthalpy of formation: -500.1 kcal/mol + -analytic 5.0747e+002 1.3563e-001 -1.1903e+004 -2.0108e+002 -1.8588e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HPO4-- + 1.0000 H+ = LaH2PO4++ + -llnl_gamma 4.5 + log_k +9.7417 + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2 +# Enthalpy of formation: -482.8 kcal/mol + -analytic 1.0530e+002 6.2177e-002 4.0686e+002 -4.6642e+001 6.3174e+000 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HCO3- = LaHCO3++ + -llnl_gamma 4.5 + log_k +1.9923 + -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2 +# Enthalpy of formation: -332.9 kcal/mol + -analytic 3.6032e+001 3.0405e-002 5.1281e+001 -1.7478e+001 7.8933e-001 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HPO4-- = LaHPO4+ + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 La+++ = LaNO3++ + -llnl_gamma 4.5 + log_k +0.5813 + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2 +# Enthalpy of formation: -226 kcal/mol + -analytic 1.4136e+001 2.4247e-002 2.1998e+003 -1.1371e+001 3.4322e+001 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 H2O = LaO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -18.1696 + -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+ +# Enthalpy of formation: -208.9 kcal/mol + -analytic 1.8691e+002 2.9275e-002 -1.4385e+004 -6.6906e+001 -2.2452e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 La+++ = LaO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -40.8105 + -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2- +# Enthalpy of formation: -230.2 kcal/mol + -analytic 1.8374e+002 1.2355e-002 -2.2472e+004 -6.1779e+001 -3.5070e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 La+++ = LaO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -27.9095 + -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H +# Enthalpy of formation: -249.5 kcal/mol + -analytic 3.3862e+002 4.4808e-002 -2.4083e+004 -1.2088e+002 -3.7589e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 H2O = LaOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.6405 + -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2 +# Enthalpy of formation: -218.2 kcal/mol + -analytic 6.5529e+001 1.1104e-002 -6.3920e+003 -2.2646e+001 -9.9760e+001 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HPO4-- = LaPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -1.3618 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 La+++ = LaSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ +# Enthalpy of formation: -382.6 kcal/mol + -analytic 3.0657e+002 8.4093e-002 -9.1074e+003 -1.2019e+002 -1.4220e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Li+ = Li(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.2674 + -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(CH3COO)2- +# Enthalpy of formation: -304.67 kcal/mol + -analytic -3.3702e+002 -6.0849e-002 1.1952e+004 1.2359e+002 1.8659e+002 +# -Range: 0-300 + +1.0000 Li+ + 1.0000 CH3COOH = LiCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.4589 + -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiCH3COO +# Enthalpy of formation: -184.24 kcal/mol + -analytic -3.8391e+000 -7.3938e-004 -1.0829e+003 3.4134e-001 2.1318e+005 +# -Range: 0-300 + +1.0000 Li+ + 1.0000 Cl- = LiCl + -llnl_gamma 3.0 + log_k -1.5115 + -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl +# Enthalpy of formation: -105.68 kcal/mol + -analytic 1.2484e+002 4.1941e-002 -3.2439e+003 -5.1708e+001 -5.0655e+001 +# -Range: 0-300 + +1.0000 Li+ + 1.0000 H2O = LiOH +1.0000 H+ + -llnl_gamma 3.0 + log_k -13.64 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Li+ = LiSO4- + -llnl_gamma 4.0 + log_k +0.7700 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Lu+++ = Lu(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(CH3COO)2+ +# Enthalpy of formation: -409.31 kcal/mol + -analytic -2.7341e+001 2.5097e-003 -1.4157e+003 7.5026e+000 6.9682e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Lu+++ = Lu(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(CH3COO)3 +# Enthalpy of formation: -531.62 kcal/mol + -analytic -5.0225e+001 3.3508e-003 -6.2901e+002 1.3262e+001 9.0737e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Lu+++ = Lu(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -6.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Lu+++ = Lu(HPO4)2- + -llnl_gamma 4.0 + log_k +10.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Lu+++ = Lu(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -2.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Lu+++ = Lu(SO4)2- + -llnl_gamma 4.0 + log_k +5.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Lu+++ + 1.0000 CH3COOH = LuCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuCH3COO+2 +# Enthalpy of formation: -288.534 kcal/mol + -analytic -6.5982e+000 2.4512e-003 -1.2666e+003 1.4226e+000 4.0045e+005 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HCO3- = LuCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.0392 + -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ +# Enthalpy of formation: -314.1 kcal/mol + -analytic 2.3840e+002 5.4774e-002 -6.8317e+003 -9.4500e+001 -1.0667e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 Cl- = LuCl++ + -llnl_gamma 4.5 + log_k -0.0579 + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2 +# Enthalpy of formation: -204.6 kcal/mol + -analytic 6.6161e+001 3.6521e-002 -1.2938e+003 -2.9397e+001 -2.0209e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Lu+++ = LuCl2+ + -llnl_gamma 4.0 + log_k -0.6289 + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ +# Enthalpy of formation: -244 kcal/mol + -analytic 1.8608e+002 7.7283e-002 -4.2349e+003 -7.9007e+001 -6.6137e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Lu+++ = LuCl3 + -llnl_gamma 3.0 + log_k -1.1999 + -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 +# Enthalpy of formation: -286.846 kcal/mol + -analytic 3.7060e+002 1.2564e-001 -8.9374e+003 -1.5325e+002 -1.3957e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Lu+++ = LuCl4- + -llnl_gamma 4.0 + log_k -1.771 + -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4- +# Enthalpy of formation: -333.8 kcal/mol + -analytic 3.8876e+002 1.2200e-001 -8.6965e+003 -1.6071e+002 -1.3582e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 F- = LuF++ + -llnl_gamma 4.5 + log_k +4.8085 + -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2 +# Enthalpy of formation: -241.9 kcal/mol + -analytic 9.0303e+001 4.0963e-002 -2.4140e+003 -3.6203e+001 -3.7694e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Lu+++ = LuF2+ + -llnl_gamma 4.0 + log_k +8.4442 + -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ +# Enthalpy of formation: -324.8 kcal/mol + -analytic 2.1440e+002 8.2559e-002 -4.7009e+003 -8.6790e+001 -7.3417e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Lu+++ = LuF3 + -llnl_gamma 3.0 + log_k +11.0999 + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3 +# Enthalpy of formation: -411.3 kcal/mol + -analytic 4.0247e+002 1.3233e-001 -8.6775e+003 -1.6232e+002 -1.3552e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Lu+++ = LuF4- + -llnl_gamma 4.0 + log_k +13.2967 + -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4- +# Enthalpy of formation: -503.8 kcal/mol + -analytic 4.2541e+002 1.3070e-001 -7.4276e+003 -1.7220e+002 -1.1603e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HPO4-- + 1.0000 H+ = LuH2PO4++ + -llnl_gamma 4.5 + log_k +9.5950 + -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 +# Enthalpy of formation: -482.4 kcal/mol + -analytic 9.4223e+001 6.1797e-002 1.1102e+003 -4.3131e+001 1.7296e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HCO3- = LuHCO3++ + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 +# Enthalpy of formation: -332.4 kcal/mol + -analytic 2.3187e+001 2.9604e-002 8.1268e+002 -1.3252e+001 1.2674e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HPO4-- = LuHPO4+ + -llnl_gamma 4.0 + log_k +6.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Lu+++ = LuNO3++ + -llnl_gamma 4.5 + log_k +0.5813 + -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2 +# Enthalpy of formation: -227.3 kcal/mol + -analytic 1.7412e+000 2.3703e-002 3.2605e+003 -7.7334e+000 5.0876e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 H2O = LuO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.3108 + -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+ +# Enthalpy of formation: -212.4 kcal/mol + -analytic 1.5946e+002 2.6603e-002 -1.2215e+004 -5.7276e+001 -1.9065e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Lu+++ = LuO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -31.9411 + -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2- +# Enthalpy of formation: -242.7 kcal/mol + -analytic 1.1522e+002 5.0221e-003 -1.6847e+004 -3.7244e+001 -2.6292e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Lu+++ = LuO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -23.878 + -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H +# Enthalpy of formation: -255.1 kcal/mol + -analytic 2.8768e+002 4.2338e-002 -2.0443e+004 -1.0330e+002 -3.1907e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 H2O = LuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6143 + -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 4.2937e+001 9.2421e-003 -4.9953e+003 -1.4769e+001 -7.7960e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HPO4-- = LuPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Lu+++ = LuSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+ +# Enthalpy of formation: -380.63 kcal/mol + -analytic 3.0108e+002 8.5238e-002 -8.8411e+003 -1.1850e+002 -1.3805e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Mg++ = Mg(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.473 + -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(CH3COO)2 +# Enthalpy of formation: -349.26 kcal/mol + -analytic -4.3954e+001 -3.1842e-004 -1.2033e+003 1.3556e+001 6.3058e+005 +# -Range: 0-300 + +4.0000 Mg++ + 4.0000 H2O = Mg4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -39.75 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mg++ + 1.0000 H2O + 1.0000 B(OH)3 = MgB(OH)4+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.3467 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mg++ + 1.0000 CH3COOH = MgCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.4781 + -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+ +# Enthalpy of formation: -229.48 kcal/mol + -analytic -2.3548e+001 -1.6071e-003 -4.2228e+002 7.7009e+000 2.5981e+005 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HCO3- = MgCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.3499 + -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3 +# Enthalpy of formation: -270.57 kcal/mol + -analytic 2.3465e+002 5.5538e-002 -8.3947e+003 -9.3104e+001 -1.3106e+002 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 Cl- = MgCl+ + -llnl_gamma 4.0 + log_k -0.1349 + -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+ +# Enthalpy of formation: -151.44 kcal/mol + -analytic 4.3363e+001 3.2858e-002 1.1878e+002 -2.1688e+001 1.8403e+000 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 F- = MgF+ + -llnl_gamma 4.0 + log_k +1.3524 + -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+ +# Enthalpy of formation: -190.95 kcal/mol + -analytic 6.4311e+001 3.5184e-002 -7.3241e+002 -2.8678e+001 -1.1448e+001 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HPO4-- + 1.0000 H+ = MgH2PO4+ + -llnl_gamma 4.0 + log_k +1.6600 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mg++ + 1.0000 HCO3- = MgHCO3+ + -llnl_gamma 4.0 + log_k +1.0357 + -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+ +# Enthalpy of formation: -275.75 kcal/mol + -analytic 3.8459e+001 3.0076e-002 9.8068e+001 -1.8869e+001 1.5187e+000 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HPO4-- = MgHPO4 + -llnl_gamma 3.0 + log_k +2.9100 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Mg++ = MgP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +3.4727 + -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2 +# Enthalpy of formation: -2725.74 kJ/mol + -analytic 4.8038e+002 1.2530e-001 -1.5175e+004 -1.8724e+002 -2.3693e+002 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HPO4-- = MgPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.7328 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Mg++ = MgSO4 + -llnl_gamma 3.0 + log_k +2.4117 + -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4 +# Enthalpy of formation: -1355.96 kJ/mol + -analytic 1.7994e+002 6.4715e-002 -4.7314e+003 -7.3123e+001 -8.0408e+001 +# -Range: 0-200 + +2.0000 CH3COOH + 1.0000 Mn++ = Mn(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.4547 + -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(CH3COO)2 +# Enthalpy of formation: -287.67 kcal/mol + -analytic -9.0558e-001 5.9656e-003 -4.3531e+003 -1.1063e+000 8.0323e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Mn++ = Mn(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.8747 + -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(CH3COO)3- +# Enthalpy of formation: -408.28 kcal/mol + -analytic -3.8531e+000 -9.9140e-003 -1.2065e+004 5.1424e+000 2.0175e+006 +# -Range: 0-300 + +2.0000 NO3- + 1.0000 Mn++ = Mn(NO3)2 + -llnl_gamma 3.0 + log_k +0.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Mn++ = Mn(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -22.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Mn++ = Mn(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -34.2278 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Mn++ = Mn(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -48.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 2.0000 Mn++ = Mn2(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -23.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Mn++ + 1.0000 H2O = Mn2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -10.56 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 CH3COOH = MnCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.5404 + -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnCH3COO+ +# Enthalpy of formation: -169.56 kcal/mol + -analytic -1.4061e+001 1.8149e-003 -8.6438e+002 4.0354e+000 2.5831e+005 +# -Range: 0-300 + +1.0000 Mn++ + 1.0000 HCO3- = MnCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -5.8088 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 Cl- = MnCl+ + -llnl_gamma 4.0 + log_k +0.3013 + -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+ +# Enthalpy of formation: -88.28 kcal/mol + -analytic 8.7072e+001 4.0361e-002 -2.1786e+003 -3.6966e+001 -3.4022e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Mn++ = MnCl3- + -llnl_gamma 4.0 + log_k -0.3324 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 F- = MnF+ + -llnl_gamma 4.0 + log_k +1.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HPO4-- + 1.0000 H+ = MnH2PO4+ + -llnl_gamma 4.0 + log_k +8.5554 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HCO3- = MnHCO3+ + -llnl_gamma 4.0 + log_k +0.8816 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HPO4-- = MnHPO4 + -llnl_gamma 3.0 + log_k +3.5800 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Mn++ = MnNO3+ + -llnl_gamma 4.0 + log_k +0.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.5000 H2O + 1.2500 O2 + 1.0000 Mn++ = MnO4- +3.0000 H+ + -llnl_gamma 3.5 + log_k -20.2963 + -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4- +# Enthalpy of formation: -129.4 kcal/mol + -analytic 1.8544e+001 -1.7618e-002 -6.7332e+003 -3.3193e+000 -2.4924e+005 +# -Range: 0-300 + +1.0000 Mn++ + 1.0000 H2O = MnOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -10.59 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HPO4-- = MnPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.1318 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Mn++ = MnSO4 + -llnl_gamma 3.0 + log_k +2.3529 + -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4 +# Enthalpy of formation: -266.75 kcal/mol + -analytic 2.9448e+002 8.5294e-002 -8.1366e+003 -1.1729e+002 -1.2705e+002 +# -Range: 0-300 + +1.0000 SeO4-- + 1.0000 Mn++ = MnSeO4 + -llnl_gamma 3.0 + log_k +2.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 NH3 = NH4(CH3COO)2- +1.0000 H+ + -llnl_gamma 4.0 + log_k -0.1928 + -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(CH3COO)2- +# Enthalpy of formation: -265.2 kcal/mol + -analytic 3.7137e+001 -1.2242e-002 -8.4764e+003 -8.4308e+000 1.3883e+006 +# -Range: 0-300 + +1.0000 NH3 + 1.0000 H+ = NH4+ + -llnl_gamma 2.5 + log_k +9.2410 + -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ +# Enthalpy of formation: -31.85 kcal/mol + -analytic -1.4527e+001 -5.0518e-003 3.0447e+003 6.0865e+000 4.7515e+001 +# -Range: 0-300 + +1.0000 NH3 + 1.0000 CH3COOH = NH4CH3COO + -llnl_gamma 3.0 + log_k +4.6964 + -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4CH3COO +# Enthalpy of formation: -147.23 kcal/mol + -analytic 1.4104e+001 -4.3664e-003 -1.0746e+003 -3.6999e+000 4.1428e+005 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 NH3 + 1.0000 H+ = NH4SO4- + -llnl_gamma 4.0 + log_k +0.9400 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sb(OH)3 + 1.0000 NH3 = NH4SbO2 +1.0000 H2O + -llnl_gamma 3.0 + log_k -2.5797 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Na+ = Na(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.9989 + -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(CH3COO)2- +# Enthalpy of formation: -292.4 kcal/mol + -analytic -2.9232e+002 -5.5708e-002 9.6601e+003 1.0772e+002 1.5082e+002 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 Na+ = Na(O_phthalate)- + -llnl_gamma 4.0 + log_k +0.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Na+ + 2.0000 HPO4-- = Na2P2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +0.4437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Na+ + 1.0000 Al+++ = NaAlO2 +4.0000 H+ + -llnl_gamma 3.0 + log_k -23.6266 + -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2 +# Enthalpy of formation: -277.259 kcal/mol + -analytic 1.2288e+002 3.4921e-002 -1.2808e+004 -4.6046e+001 -1.9990e+002 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 H2O + 1.0000 B(OH)3 = NaB(OH)4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -8.974 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Na+ + 1.0000 Br- = NaBr + -llnl_gamma 3.0 + log_k -1.3568 + -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr +# Enthalpy of formation: -84.83 kcal/mol + -analytic 1.1871e+002 3.7271e-002 -3.4061e+003 -4.8386e+001 -5.3184e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 CH3COOH = NaCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8606 + -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaCH3COO +# Enthalpy of formation: -173.54 kcal/mol + -analytic 6.4833e+000 -1.8739e-003 -2.0902e+003 -2.6121e+000 2.3990e+005 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 HCO3- = NaCO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -9.8144 + -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3- +# Enthalpy of formation: -935.885 kJ/mol + -analytic 1.6939e+002 5.3122e-004 -7.6768e+003 -6.2078e+001 -1.1984e+002 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 Cl- = NaCl + -llnl_gamma 3.0 + log_k -0.777 + -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl +# Enthalpy of formation: -96.12 kcal/mol + -analytic 1.1398e+002 3.6386e-002 -3.0847e+003 -4.6571e+001 -4.8167e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 F- = NaF + -llnl_gamma 3.0 + log_k -0.9976 + -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF +# Enthalpy of formation: -135.86 kcal/mol + -analytic 1.2507e+002 3.8619e-002 -3.5436e+003 -5.0787e+001 -5.5332e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 HCO3- = NaHCO3 + -llnl_gamma 3.0 + log_k +0.1541 + -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3 +# Enthalpy of formation: -944.007 kJ/mol + -analytic -9.0668e+001 -2.9866e-002 2.7947e+003 3.6515e+001 4.7489e+001 +# -Range: 0-200 + +2.0000 HPO4-- + 1.0000 Na+ + 1.0000 H+ = NaHP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +6.8498 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Na+ + 1.0000 HPO4-- = NaHPO4- + -llnl_gamma 4.0 + log_k +0.9200 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SiO2 + 1.0000 Na+ + 1.0000 H2O = NaHSiO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -8.304 + -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3 +# Enthalpy of formation: -332.74 kcal/mol + -analytic 3.6045e+001 -9.0411e-003 -6.6605e+003 -1.0447e+001 5.8415e+005 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 I- = NaI + -llnl_gamma 3.0 + log_k -1.54 + -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI +# Enthalpy of formation: -69.28 kcal/mol + -analytic 9.8742e+001 3.2917e-002 -2.7576e+003 -4.0748e+001 -4.3058e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 H2O = NaOH +1.0000 H+ + -llnl_gamma 3.0 + log_k -14.7948 + -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH +# Enthalpy of formation: -112.927 kcal/mol + -analytic 8.7326e+001 2.3555e-002 -5.4770e+003 -3.6678e+001 -8.5489e+001 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 Na+ = NaP2O7--- +1.0000 H2O + -llnl_gamma 4.0 + log_k -1.4563 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Na+ = NaSO4- + -llnl_gamma 4.0 + log_k +0.8200 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Nd+++ = Nd(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9771 + -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(CH3COO)2+ +# Enthalpy of formation: -404.11 kcal/mol + -analytic -2.2128e+001 1.0975e-003 -7.1543e+002 5.8799e+000 4.1748e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Nd+++ = Nd(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.2976 + -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(CH3COO)3 +# Enthalpy of formation: -524.09 kcal/mol + -analytic -4.5726e+001 -2.6143e-003 5.9389e+002 1.2679e+001 4.3320e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Nd+++ = Nd(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.0576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Nd+++ = Nd(HPO4)2- + -llnl_gamma 4.0 + log_k +9.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with NdO2- +#4.0000 H2O + 1.0000 Nd+++ = Nd(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -37.0803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Nd+++ = Nd(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Nd+++ = Nd(SO4)2- + -llnl_gamma 4.0 + log_k -255.7478 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Nd+++ + 2.0000 H2O = Nd2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -13.8902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Nd+++ + 1.0000 CH3COOH = NdCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.0891 + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdCH3COO+2 +# Enthalpy of formation: -285.47 kcal/mol + -analytic -1.6006e+001 4.1948e-004 -3.6469e+002 4.9280e+000 2.5187e+005 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HCO3- = NdCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.6256 + -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+ +# Enthalpy of formation: -309.5 kcal/mol + -analytic 2.3399e+002 5.3454e-002 -7.0513e+003 -9.2500e+001 -1.1010e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 Cl- = NdCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2 +# Enthalpy of formation: -203 kcal/mol + -analytic 9.4587e+001 3.9331e-002 -2.4200e+003 -3.9550e+001 -3.7790e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Nd+++ = NdCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ +# Enthalpy of formation: -241.5 kcal/mol + -analytic 2.5840e+002 8.4118e-002 -7.2056e+003 -1.0477e+002 -1.1251e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Nd+++ = NdCl3 + -llnl_gamma 3.0 + log_k -0.3203 + -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3 +# Enthalpy of formation: -282.7 kcal/mol + -analytic 4.9362e+002 1.3485e-001 -1.4309e+004 -1.9645e+002 -2.2343e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Nd+++ = NdCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- +# Enthalpy of formation: -327 kcal/mol + -analytic 6.0548e+002 1.4227e-001 -1.8055e+004 -2.3765e+002 -2.8191e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 F- = NdF++ + -llnl_gamma 4.5 + log_k +4.3687 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2 +# Enthalpy of formation: -241.2 kcal/mol + -analytic 1.1461e+002 4.3014e-002 -3.2461e+003 -4.5326e+001 -5.0687e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Nd+++ = NdF2+ + -llnl_gamma 4.0 + log_k +7.5646 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+ +# Enthalpy of formation: -323.5 kcal/mol + -analytic 2.7901e+002 8.7910e-002 -7.2424e+003 -1.1046e+002 -1.1309e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Nd+++ = NdF3 + -llnl_gamma 3.0 + log_k +9.8809 + -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 +# Enthalpy of formation: -408.9 kcal/mol + -analytic 5.2220e+002 1.4154e-001 -1.3697e+004 -2.0551e+002 -2.1388e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Nd+++ = NdF4- + -llnl_gamma 4.0 + log_k +11.8307 + -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4- +# Enthalpy of formation: -498.7 kcal/mol + -analytic 6.1972e+002 1.4620e-001 -1.5869e+004 -2.4175e+002 -2.4780e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HPO4-- + 1.0000 H+ = NdH2PO4++ + -llnl_gamma 4.5 + log_k +9.5152 + -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2 +# Enthalpy of formation: -479.076 kcal/mol + -analytic 1.2450e+002 6.4953e-002 -4.0524e+002 -5.3728e+001 -6.3603e+000 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HCO3- = NdHCO3++ + -llnl_gamma 4.5 + log_k +1.8457 + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2 +# Enthalpy of formation: -329.2 kcal/mol + -analytic 5.5530e+001 3.3254e-002 -7.3859e+002 -2.4690e+001 -1.1542e+001 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HPO4-- = NdHPO4+ + -llnl_gamma 4.0 + log_k +5.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Nd+++ + 1.0000 NO3- = NdNO3++ + -llnl_gamma 4.5 + log_k +0.7902 + -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2 +# Enthalpy of formation: -222.586 kcal/mol + -analytic 3.3850e+001 2.7112e-002 1.4404e+003 -1.8570e+001 2.2466e+001 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 H2O = NdO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -17.0701 + -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ +# Enthalpy of formation: -207 kcal/mol + -analytic 1.8961e+002 3.0563e-002 -1.4153e+004 -6.8024e+001 -2.2089e+002 +# -Range: 0-300 +2.0000 H2O + 1.0000 Nd+++ = NdO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -37.0721 + -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2- +# Enthalpy of formation: -231.7 kcal/mol + -analytic 1.9606e+002 1.4784e-002 -2.1838e+004 -6.6399e+001 -3.4082e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Nd+++ = NdO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.3702 + -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H +# Enthalpy of formation: -248 kcal/mol + -analytic 3.4617e+002 4.5955e-002 -2.3960e+004 -1.2361e+002 -3.7398e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 H2O = NdOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.1274 + -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2 +# Enthalpy of formation: -215.5 kcal/mol + -analytic 6.6963e+001 1.2182e-002 -6.2797e+003 -2.3300e+001 -9.8008e+001 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HPO4-- = NdPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.5218 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Nd+++ = NdSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ +# Enthalpy of formation: -379.1 kcal/mol + -analytic 3.0267e+002 8.5362e-002 -8.9211e+003 -1.1902e+002 -1.3929e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ni++ = Ni(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.1908 + -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(CH3COO)2 +# Enthalpy of formation: -251.28 kcal/mol + -analytic -2.9660e+001 1.0643e-003 -1.0060e+003 7.9358e+000 5.2562e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Ni++ = Ni(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.3543 + -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(CH3COO)3- +# Enthalpy of formation: -374.03 kcal/mol + -analytic 5.0850e+001 -8.2435e-003 -1.3049e+004 -1.5410e+001 1.9704e+006 +# -Range: 0-300 + +2.0000 NH3 + 1.0000 Ni++ = Ni(NH3)2++ + -llnl_gamma 4.5 + log_k +5.0598 + -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2 +# Enthalpy of formation: -246.398 kJ/mol + -analytic 1.0002e+002 5.2896e-003 -2.5967e+003 -3.5485e+001 -4.0548e+001 +# -Range: 0-300 + +6.0000 NH3 + 1.0000 Ni++ = Ni(NH3)6++ + -llnl_gamma 4.5 + log_k +8.7344 + -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2 +# Enthalpy of formation: -630.039 kJ/mol + -analytic 1.9406e+002 -1.3467e-002 -5.2321e+003 -6.6168e+001 -8.1699e+001 +# -Range: 0-300 + +2.0000 NO3- + 1.0000 Ni++ = Ni(NO3)2 + -llnl_gamma 3.0 + log_k +0.1899 + -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2 +# Enthalpy of formation: -469.137 kJ/mol + -analytic -4.2544e+001 -1.0101e-002 1.3496e+003 1.6663e+001 2.2933e+001 +# -Range: 0-200 + +2.0000 H2O + 1.0000 Ni++ = Ni(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -19.9902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Ni++ = Ni(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -30.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Ni++ + 1.0000 H2O = Ni2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -10.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Ni++ + 4.0000 H2O = Ni4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -27.6803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ni++ + 1.0000 Br- = NiBr+ + -llnl_gamma 4.0 + log_k -0.37 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ni++ + 1.0000 CH3COOH = NiCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.3278 + -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiCH3COO+ +# Enthalpy of formation: -131.45 kcal/mol + -analytic -3.3110e+000 1.6895e-003 -1.0556e+003 2.7168e-002 2.6350e+005 +# -Range: 0-300 + +1.0000 Ni++ + 1.0000 Cl- = NiCl+ + -llnl_gamma 4.0 + log_k -0.9962 + -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ +# Enthalpy of formation: -51.4 kcal/mol + -analytic 9.5370e+001 3.8521e-002 -2.1746e+003 -4.0629e+001 -3.3961e+001 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 Ni++ + 1.0000 H+ = NiHP2O7- +1.0000 H2O + -llnl_gamma 4.0 + log_k +9.2680 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ni++ + 1.0000 NO3- = NiNO3+ + -llnl_gamma 4.0 + log_k +0.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ni++ = NiP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +3.1012 + -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2 +# Enthalpy of formation: -2342.61 kJ/mol + -analytic 4.6809e+002 1.0985e-001 -1.4310e+004 -1.8173e+002 -2.2344e+002 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Ni++ = NiSO4 + -llnl_gamma 3.0 + log_k +2.1257 + -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4 +# Enthalpy of formation: -229.734 kcal/mol + -analytic 6.1187e+001 2.4211e-002 -1.2180e+003 -2.5130e+001 -2.0705e+001 +# -Range: 0-200 + +1.0000 SeO4-- + 1.0000 Ni++ = NiSeO4 + -llnl_gamma 3.0 + log_k +2.6700 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 HCO3- + 1.0000 Np++++ = Np(CO3)5-6 +5.0000 H+ + -llnl_gamma 4.0 + log_k -13.344 + -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6 +# Enthalpy of formation: -935.22 kcal/mol + -analytic 6.3005e+002 2.3388e-001 -1.8328e+004 -2.6334e+002 -2.8618e+002 +# -Range: 0-300 + +2.0000 HPO4-- + 2.0000 H+ + 1.0000 Np+++ = Np(H2PO4)2+ + -llnl_gamma 4.0 + log_k +3.7000 + -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ +# Enthalpy of formation: -743.981 kcal/mol + -analytic 7.8161e+002 2.8446e-001 -1.2330e+004 -3.3194e+002 -2.1056e+002 +# -Range: 25-150 + +3.0000 HPO4-- + 3.0000 H+ + 1.0000 Np+++ = Np(H2PO4)3 + -llnl_gamma 3.0 + log_k +5.6000 + -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 +# Enthalpy of formation: -1057.65 kcal/mol + -analytic 1.5150e+003 4.4939e-001 -3.2766e+004 -6.1975e+002 -5.5934e+002 +# -Range: 25-150 + +2.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)2 + -llnl_gamma 3.0 + log_k +23.7000 + -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 +# Enthalpy of formation: -758.94 kcal/mol + -analytic 4.7722e+002 2.1099e-001 -4.7296e+003 -2.0229e+002 -8.0831e+001 +# -Range: 25-150 + +3.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)3-- + -llnl_gamma 4.0 + log_k +33.4000 + -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 +# Enthalpy of formation: -1070.07 kcal/mol + -analytic -1.5951e+003 -3.6579e-001 5.1343e+004 6.3262e+002 8.7619e+002 +# -Range: 25-150 + +4.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)4---- + -llnl_gamma 4.0 + log_k +43.2000 + -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 +# Enthalpy of formation: -1384.18 kcal/mol + -analytic 5.8359e+003 1.5194e+000 -1.6349e+005 -2.3025e+003 -2.7903e+003 +# -Range: 25-150 + +5.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)5-6 + -llnl_gamma 4.0 + log_k +52.0000 + -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 +# Enthalpy of formation: -1696.93 kcal/mol + -analytic -1.8082e+003 -2.0018e-001 7.5155e+004 6.7400e+002 1.2824e+003 +# -Range: 25-150 + +2.0000 H2O + 1.0000 Np++++ = Np(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -2.8 + -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2 +# Enthalpy of formation: -251.102 kcal/mol + -analytic 2.9299e+003 6.5812e-001 -9.5085e+004 -1.1356e+003 -1.6227e+003 +# -Range: 25-150 + +3.0000 H2O + 1.0000 Np++++ = Np(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -5.8 + -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+ +# Enthalpy of formation: -314.048 kcal/mol + -analytic -4.7723e+003 -1.1810e+000 1.3545e+005 1.8850e+003 2.3117e+003 +# -Range: 25-150 + +4.0000 H2O + 1.0000 Np++++ = Np(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -9.6 + -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4 +# Enthalpy of formation: -379.964 kcal/mol + -analytic -5.5904e+003 -1.3639e+000 1.6112e+005 2.2013e+003 2.7498e+003 +# -Range: 25-150 + +2.0000 SO4-- + 1.0000 Np++++ = Np(SO4)2 + -llnl_gamma 3.0 + log_k +9.9000 + -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 +# Enthalpy of formation: -558.126 kcal/mol + -analytic -9.0765e+002 -1.8494e-001 2.7951e+004 3.5521e+002 4.7702e+002 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 Cl- = NpCl+++ + -llnl_gamma 5.0 + log_k +0.2000 + -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 +# Enthalpy of formation: -167.951 kcal/mol + -analytic 8.3169e+002 2.6267e-001 -2.1618e+004 -3.3838e+002 -3.6898e+002 +# -Range: 25-150 + +2.0000 Cl- + 1.0000 Np++++ = NpCl2++ + -llnl_gamma 4.5 + log_k -0.1 + -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2 +# Enthalpy of formation: -190.147 kcal/mol + -analytic -1.5751e+003 -3.8759e-001 4.2054e+004 6.2619e+002 7.1777e+002 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 F- = NpF+++ + -llnl_gamma 5.0 + log_k +8.7000 + -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 +# Enthalpy of formation: -213.859 kcal/mol + -analytic 2.7613e+000 1.3498e-003 -1.6411e+003 2.9074e+000 3.4192e+005 +# -Range: 25-150 + +2.0000 F- + 1.0000 Np++++ = NpF2++ + -llnl_gamma 4.5 + log_k +15.4000 + -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 +# Enthalpy of formation: -291.746 kcal/mol + -analytic -2.6793e+002 -4.2056e-002 9.7952e+003 1.0629e+002 1.6715e+002 +# -Range: 25-150 + +1.0000 Np+++ + 1.0000 HPO4-- + 1.0000 H+ = NpH2PO4++ + -llnl_gamma 4.5 + log_k +2.4000 + -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 +# Enthalpy of formation: -433.34 kcal/mol + -analytic 6.0731e+003 1.4733e+000 -1.7919e+005 -2.3880e+003 -3.0582e+003 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 HPO4-- = NpHPO4++ + -llnl_gamma 4.5 + log_k +12.9000 + -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 +# Enthalpy of formation: -439.899 kcal/mol + -analytic -7.2792e+003 -1.7476e+000 2.1770e+005 2.8624e+003 3.7154e+003 +# -Range: 25-150 + +2.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -6.6576 + -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2 +# Enthalpy of formation: -521.77 kcal/mol + -analytic 2.6597e+002 7.5850e-002 -9.9987e+003 -1.0576e+002 -1.5610e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -13.6576 + -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3 +# Enthalpy of formation: -549.642 kcal/mol + -analytic 2.6012e+002 7.3174e-002 -1.0250e+004 -1.0556e+002 -1.6002e+002 +# -Range: 0-300 + +3.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)3-5 +3.0000 H+ + -llnl_gamma 4.0 + log_k -22.4864 + -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5 +# Enthalpy of formation: -711.667 kcal/mol + -analytic 3.7433e+002 1.2938e-001 -1.2791e+004 -1.5861e+002 -1.9970e+002 +# -Range: 0-300 + +3.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)3---- +3.0000 H+ + -llnl_gamma 4.0 + log_k -10.5864 + -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4 +# Enthalpy of formation: -699.601 kcal/mol + -analytic 3.7956e+002 1.1163e-001 -1.0607e+004 -1.5674e+002 -1.6562e+002 +# -Range: 0-300 + +1.0000 NpO2+ + 1.0000 HCO3- = NpO2CO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.7288 + -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3- +# Enthalpy of formation: -382.113 kcal/mol + -analytic 1.4634e+002 2.6576e-002 -8.2036e+003 -5.3534e+001 -1.2805e+002 +# -Range: 0-300 + +1.0000 NpO2+ + 1.0000 Cl- = NpO2Cl + -llnl_gamma 3.0 + log_k -0.4 + -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl +# Enthalpy of formation: -269.986 kcal/mol + -analytic 4.5109e+002 9.0437e-002 -1.5453e+004 -1.7241e+002 -2.6371e+002 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 Cl- = NpO2Cl+ + -llnl_gamma 4.0 + log_k -0.2 + -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+ +# Enthalpy of formation: -242.814 kcal/mol + -analytic -1.2276e+003 -2.5435e-001 3.8507e+004 4.7447e+002 6.5715e+002 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 F- = NpO2F + -llnl_gamma 3.0 + log_k +1.0000 + -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F +# Enthalpy of formation: -305.709 kcal/mol + -analytic -1.9364e+002 -4.4083e-002 4.5602e+003 7.7791e+001 7.7840e+001 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 F- = NpO2F+ + -llnl_gamma 4.0 + log_k +4.6000 + -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ +# Enthalpy of formation: -285.598 kcal/mol + -analytic 9.6320e+002 2.4799e-001 -2.7614e+004 -3.7985e+002 -4.7128e+002 +# -Range: 25-150 + +2.0000 F- + 1.0000 NpO2++ = NpO2F2 + -llnl_gamma 3.0 + log_k +7.8000 + -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 +# Enthalpy of formation: -365.337 kcal/mol + -analytic 1.9648e+002 6.4083e-002 -4.5601e+003 -7.7790e+001 -7.7840e+001 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4 + -llnl_gamma 3.0 + log_k +0.6000 + -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 +# Enthalpy of formation: -538.087 kcal/mol + -analytic 1.0890e+003 2.7738e-001 -3.0654e+004 -4.3171e+002 -5.2317e+002 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4+ + -llnl_gamma 4.0 + log_k +2.3000 + -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ +# Enthalpy of formation: -512.249 kcal/mol + -analytic -5.6996e+003 -1.4008e+000 1.6898e+005 2.2441e+003 2.8838e+003 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 HPO4-- = NpO2HPO4 + -llnl_gamma 3.0 + log_k +8.2000 + -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 +# Enthalpy of formation: -516.022 kcal/mol + -analytic 4.8515e+003 1.2189e+000 -1.4069e+005 -1.9135e+003 -2.4011e+003 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 HPO4-- = NpO2HPO4- + -llnl_gamma 4.0 + log_k +3.5000 + -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- +# Enthalpy of formation: -530.642 kcal/mol + -analytic -4.1705e+003 -9.9302e-001 1.2287e+005 1.6399e+003 2.0969e+003 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 H2O = NpO2OH +1.0000 H+ + -llnl_gamma 3.0 + log_k -8.9 + -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH +# Enthalpy of formation: -291.635 kcal/mol + -analytic -4.5710e+002 -1.2286e-001 1.0640e+004 1.8151e+002 1.8163e+002 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 H2O = NpO2OH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.2 + -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+ +# Enthalpy of formation: -263.608 kcal/mol + -analytic 1.7485e+002 4.0017e-002 -7.5154e+003 -6.7399e+001 -1.2823e+002 +# -Range: 25-150 + +1.0000 SO4-- + 1.0000 NpO2++ = NpO2SO4 + -llnl_gamma 3.0 + log_k +3.3000 + -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 +# Enthalpy of formation: -418.308 kcal/mol + -analytic -1.5624e+002 7.3296e-003 6.7555e+003 5.4435e+001 1.1527e+002 +# -Range: 25-150 + +1.0000 SO4-- + 1.0000 NpO2+ = NpO2SO4- + -llnl_gamma 4.0 + log_k +0.4000 + -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- +# Enthalpy of formation: -446.571 kcal/mol + -analytic -3.1804e+002 -9.3472e-002 7.6002e+003 1.2965e+002 1.2973e+002 +# -Range: 25-150 + +1.0000 Np+++ + 1.0000 H2O = NpOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7 + -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2 +# Enthalpy of formation: -182.322 kcal/mol + -analytic 1.4062e+002 3.2671e-002 -6.7555e+003 -5.4435e+001 -1.1526e+002 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 H2O = NpOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -1 + -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3 +# Enthalpy of formation: -189.013 kcal/mol + -analytic -1.8373e+002 -5.2443e-002 2.7025e+003 7.6503e+001 4.6154e+001 +# -Range: 25-150 + +1.0000 SO4-- + 1.0000 Np++++ = NpSO4++ + -llnl_gamma 4.5 + log_k +5.5000 + -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 +# Enthalpy of formation: -345.331 kcal/mol + -analytic 3.9477e+002 1.1981e-001 -1.0978e+004 -1.5687e+002 -1.8736e+002 +# -Range: 25-150 + +1.0000 H2O = OH- +1.0000 H+ + -llnl_gamma 3.5 + log_k -13.9951 + -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH- +# Enthalpy of formation: -54.977 kcal/mol + -analytic -6.7506e+001 -3.0619e-002 -1.9901e+003 2.8004e+001 -3.1033e+001 +# -Range: 0-300 + +2.0000 HPO4-- = P2O7---- +1.0000 H2O + -llnl_gamma 4.0 + log_k -3.7463 + -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4 +# Enthalpy of formation: -2271.1 kJ/mol + -analytic 4.0885e+002 1.3243e-001 -1.1373e+004 -1.6727e+002 -1.7758e+002 +# -Range: 0-300 + +3.0000 H+ + 1.0000 HPO4-- = PH4+ +2.0000 O2 + -llnl_gamma 4.0 + log_k -212.7409 + -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 F- = PO3F-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +7.1993 + -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- = PO4--- +1.0000 H+ + -llnl_gamma 4.0 + log_k -12.3218 + -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 +# Enthalpy of formation: -305.3 kcal/mol + -analytic -7.6170e+001 -3.3574e-002 1.3405e+002 2.9658e+001 2.1140e+000 +# -Range: 0-300 + +2.0000 BrO3- + 1.0000 Pb++ = Pb(BrO3)2 + -llnl_gamma 3.0 + log_k +5.1939 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Pb++ = Pb(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.1133 + -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(CH3COO)2 +# Enthalpy of formation: -229.46 kcal/mol + -analytic -1.7315e+001 -1.0618e-003 -3.6365e+003 6.9263e+000 5.8659e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Pb++ = Pb(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -8.972 + -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(CH3COO)3- +# Enthalpy of formation: -348.76 kcal/mol + -analytic 1.2417e+001 -3.1481e-003 -9.4152e+003 -1.6846e+000 1.3623e+006 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Pb++ = Pb(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -11.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 ClO3- + 1.0000 Pb++ = Pb(ClO3)2 + -llnl_gamma 3.0 + log_k -0.5133 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Pb++ = Pb(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -17.0902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Pb++ = Pb(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -28.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 Pb++ = Pb(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +1.2455 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Pb++ + 1.0000 H2O = Pb2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -6.3951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Pb++ = Pb3(OH)4++ +4.0000 H+ + -llnl_gamma 4.5 + log_k -23.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Pb++ + 4.0000 H2O = Pb4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -20.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +8.0000 H2O + 6.0000 Pb++ = Pb6(OH)8++++ +8.0000 H+ + -llnl_gamma 5.5 + log_k -43.5606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 Br- = PbBr+ + -llnl_gamma 4.0 + log_k +1.1831 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Pb++ = PbBr2 + -llnl_gamma 3.0 + log_k +1.5062 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Br- + 1.0000 Pb++ = PbBr3- + -llnl_gamma 4.0 + log_k +1.2336 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 BrO3- = PbBrO3+ + -llnl_gamma 4.0 + log_k +1.9373 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 CH3COOH = PbCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.3603 + -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbCH3COO+ +# Enthalpy of formation: -115.88 kcal/mol + -analytic -2.6822e+001 1.0992e-003 7.3688e+002 8.4407e+000 7.0266e+004 +# -Range: 0-300 + +1.0000 Pb++ + 1.0000 HCO3- = PbCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7488 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 Cl- = PbCl+ + -llnl_gamma 4.0 + log_k +1.4374 + -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ +# Enthalpy of formation: -38.63 kcal/mol + -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Pb++ = PbCl2 + -llnl_gamma 3.0 + log_k +2.0026 + -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 +# Enthalpy of formation: -77.7 kcal/mol + -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Pb++ = PbCl3- + -llnl_gamma 4.0 + log_k +1.6881 + -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- +# Enthalpy of formation: -117.7 kcal/mol + -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Pb++ = PbCl4-- + -llnl_gamma 4.0 + log_k +1.4909 + -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 +# Enthalpy of formation: -161.23 kcal/mol + -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001 +# -Range: 0-300 + +1.0000 Pb++ + 1.0000 ClO3- = PbClO3+ + -llnl_gamma 4.0 + log_k -0.2208 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 F- = PbF+ + -llnl_gamma 4.0 + log_k +0.8284 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Pb++ = PbF2 + -llnl_gamma 3.0 + log_k +1.6132 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 HPO4-- + 1.0000 H+ = PbH2PO4+ + -llnl_gamma 4.0 + log_k +1.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 HPO4-- = PbHPO4 + -llnl_gamma 3.0 + log_k +3.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 I- = PbI+ + -llnl_gamma 4.0 + log_k +1.9597 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 I- + 1.0000 Pb++ = PbI2 + -llnl_gamma 3.0 + log_k +2.7615 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 I- + 1.0000 Pb++ = PbI3- + -llnl_gamma 4.0 + log_k +3.3355 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 I- + 1.0000 Pb++ = PbI4-- + -llnl_gamma 4.0 + log_k +4.0672 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 NO3- = PbNO3+ + -llnl_gamma 4.0 + log_k +1.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 H2O = PbOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pb++ = PbP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +7.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Thiocyanate- + 1.0000 Pb++ = PbThiocyanate+ + -llnl_gamma 4.0 + log_k +0.9827 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pd++ + 1.0000 Cl- = PdCl+ + -llnl_gamma 4.0 + log_k +6.0993 + -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+ +# Enthalpy of formation: -5.5 kcal/mol + -analytic 7.2852e+001 3.6886e-002 7.3102e+002 -3.2402e+001 1.1385e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Pd++ = PdCl2 + -llnl_gamma 3.0 + log_k +10.7327 + -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2 +# Enthalpy of formation: -53.6 kcal/mol + -analytic 1.6849e+002 7.9321e-002 8.2874e+002 -7.4416e+001 1.2882e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Pd++ = PdCl3- + -llnl_gamma 4.0 + log_k +13.0937 + -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- +# Enthalpy of formation: -102 kcal/mol + -analytic 4.5978e+001 6.2999e-002 6.9333e+003 -3.0257e+001 1.0817e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Pd++ = PdCl4-- + -llnl_gamma 4.0 + log_k +15.1615 + -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2 +# Enthalpy of formation: -154 kcal/mol + -analytic -3.2209e+001 5.3432e-002 1.2180e+004 -3.7814e+000 1.9006e+002 +# -Range: 0-300 + +1.0000 Pd++ + 1.0000 H2O = PdO +2.0000 H+ + -llnl_gamma 3.0 + log_k -2.19 + -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO +# Enthalpy of formation: -24.7 kcal/mol + -analytic 1.3587e+002 2.9292e-002 -4.6645e+003 -5.2997e+001 -7.2825e+001 +# -Range: 0-300 + +1.0000 Pd++ + 1.0000 H2O = PdOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -1.0905 + -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ +# Enthalpy of formation: -27 kcal/mol + -analytic 1.4291e+001 5.8382e-003 -1.9881e+002 -6.6475e+000 -3.1065e+000 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Pm+++ = Pm(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.9576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pm+++ = Pm(HPO4)2- + -llnl_gamma 4.0 + log_k +9.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Pm+++ = Pm(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.7902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Pm+++ = Pm(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.1852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pm+++ = Pm(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.6837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Pm+++ = Pm(SO4)2- + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HCO3- = PmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.6288 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 Cl- = PmCl++ + -llnl_gamma 4.5 + log_k +0.3400 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 F- = PmF++ + -llnl_gamma 4.5 + log_k +3.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HPO4-- + 1.0000 H+ = PmH2PO4++ + -llnl_gamma 4.5 + log_k +9.6054 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HCO3- = PmHCO3++ + -llnl_gamma 4.5 + log_k +2.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HPO4-- = PmHPO4+ + -llnl_gamma 4.0 + log_k +5.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 NO3- = PmNO3++ + -llnl_gamma 4.5 + log_k +1.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 H2O = PmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HPO4-- = PmPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.3718 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Pm+++ = PmSO4+ + -llnl_gamma 4.0 + log_k +3.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Pr+++ = Pr(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.8525 + -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(CH3COO)2+ +# Enthalpy of formation: -406.71 kcal/mol + -analytic -1.6464e+001 6.2989e-004 -4.4771e+002 3.6947e+000 3.3816e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Pr+++ = Pr(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.2023 + -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(CH3COO)3 +# Enthalpy of formation: -526.75 kcal/mol + -analytic -1.2007e+001 4.9332e-004 0.0000e+000 0.0000e+000 3.2789e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Pr+++ = Pr(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.1076 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pr+++ = Pr(HPO4)2- + -llnl_gamma 4.0 + log_k +8.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pr+++ = Pr(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.5637 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Pr+++ = Pr(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pr+++ + 1.0000 CH3COOH = PrCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.0451 + -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2 +# Enthalpy of formation: -287.88 kcal/mol + -analytic -8.5624e+000 9.3878e-004 -5.7551e+002 2.2087e+000 2.4126e+005 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HCO3- = PrCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.7722 + -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+ +# Enthalpy of formation: -311.6 kcal/mol + -analytic 2.2079e+002 5.2156e-002 -6.5821e+003 -8.7701e+001 -1.0277e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 Cl- = PrCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2 +# Enthalpy of formation: -205.3 kcal/mol + -analytic 7.5152e+001 3.7446e-002 -1.6661e+003 -3.2490e+001 -2.6020e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Pr+++ = PrCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+ +# Enthalpy of formation: -243.8 kcal/mol + -analytic 2.2848e+002 8.1250e-002 -6.0401e+003 -9.3909e+001 -9.4318e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Pr+++ = PrCl3 + -llnl_gamma 3.0 + log_k -0.3203 + -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3 +# Enthalpy of formation: -285.2 kcal/mol + -analytic 4.5016e+002 1.3095e-001 -1.2588e+004 -1.8075e+002 -1.9656e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Pr+++ = PrCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4- +# Enthalpy of formation: -329.5 kcal/mol + -analytic 5.4245e+002 1.3647e-001 -1.5564e+004 -2.1485e+002 -2.4302e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 F- = PrF++ + -llnl_gamma 4.5 + log_k +4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2 +# Enthalpy of formation: -243.4 kcal/mol + -analytic 9.5146e+001 4.1115e-002 -2.5463e+003 -3.8236e+001 -3.9760e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Pr+++ = PrF2+ + -llnl_gamma 4.0 + log_k +7.3447 + -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+ +# Enthalpy of formation: -325.6 kcal/mol + -analytic 2.4997e+002 8.5251e-002 -6.1908e+003 -9.9912e+001 -9.6675e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Pr+++ = PrF3 + -llnl_gamma 3.0 + log_k +9.6610 + -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 +# Enthalpy of formation: -410.8 kcal/mol + -analytic 4.7885e+002 1.3764e-001 -1.2080e+004 -1.8980e+002 -1.8864e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Pr+++ = PrF4- + -llnl_gamma 4.0 + log_k +11.5375 + -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4- +# Enthalpy of formation: -500.7 kcal/mol + -analytic 5.5774e+002 1.4067e-001 -1.3523e+004 -2.1933e+002 -2.1118e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HPO4-- + 1.0000 H+ = PrH2PO4++ + -llnl_gamma 4.5 + log_k +9.5950 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 +# Enthalpy of formation: -481.5 kcal/mol + -analytic 1.0501e+002 6.3059e-002 3.8161e+002 -4.6656e+001 5.9234e+000 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HCO3- = PrHCO3++ + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 +# Enthalpy of formation: -336.8 kcal/mol + -analytic 2.2010e+001 2.8541e-002 1.4574e+003 -1.3522e+001 2.2734e+001 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HPO4-- = PrHPO4+ + -llnl_gamma 4.0 + log_k +5.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pr+++ + 1.0000 NO3- = PrNO3++ + -llnl_gamma 4.5 + log_k +0.6546 + -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2 +# Enthalpy of formation: -224.9 kcal/mol + -analytic 1.4297e+001 2.5214e-002 2.1756e+003 -1.1490e+001 3.3943e+001 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 H2O = PrO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -17.29 + -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ +# Enthalpy of formation: -209 kcal/mol + -analytic 1.7927e+002 2.9467e-002 -1.3815e+004 -6.4259e+001 -2.1562e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Pr+++ = PrO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -37.5852 + -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- +# Enthalpy of formation: -233.4 kcal/mol + -analytic -4.4480e+001 -1.6327e-002 -7.9031e+003 1.9348e+001 -8.5440e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Pr+++ = PrO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.5901 + -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H +# Enthalpy of formation: -250.1 kcal/mol + -analytic 3.3930e+002 4.4894e-002 -2.3769e+004 -1.2106e+002 -3.7099e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 H2O = PrOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.274 + -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2 +# Enthalpy of formation: -217.7 kcal/mol + -analytic 5.6599e+001 1.1073e-002 -5.9197e+003 -1.9525e+001 -9.2388e+001 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HPO4-- = PrPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.7218 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Pr+++ = PrSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+ +# Enthalpy of formation: -381.5 kcal/mol + -analytic 2.9156e+002 8.4671e-002 -1.0638e+004 -1.1509e+002 -1.6608e+002 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)2 + -llnl_gamma 3.0 + log_k +23.8483 + -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 +# Enthalpy of formation: -3094.13 kJ/mol + -analytic 9.2387e+002 3.2577e-001 -2.0881e+004 -3.7466e+002 -3.5492e+002 +# -Range: 0-200 + +3.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)3-- + -llnl_gamma 4.0 + log_k +33.4599 + -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2 +# Enthalpy of formation: -4418.63 kJ/mol + -analytic 6.4515e+002 2.3011e-001 -1.2752e+004 -2.5761e+002 -1.9917e+002 +# -Range: 0-300 + +4.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)4---- + -llnl_gamma 4.0 + log_k +43.2467 + -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4 +# Enthalpy of formation: -5781.7 kJ/mol + -analytic 8.5301e+002 3.0730e-001 -1.3644e+004 -3.4573e+002 -2.1316e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Pu++++ = Pu(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -2.3235 + -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2 +# Enthalpy of formation: -1033.22 kJ/mol + -analytic 7.5979e+001 6.8394e-003 -6.3710e+003 -2.3833e+001 -9.9435e+001 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Pu++++ = Pu(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -5.281 + -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+ +# Enthalpy of formation: -1296.83 kJ/mol + -analytic 1.0874e+002 1.4199e-002 -8.4954e+003 -3.6278e+001 -1.3259e+002 +# -Range: 0-300 + +4.0000 H2O + 1.0000 Pu++++ = Pu(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -9.5174 + -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 +# Enthalpy of formation: -1570.13 kJ/mol + -analytic 2.7913e+002 1.0252e-001 -1.1289e+004 -1.1369e+002 -1.9181e+002 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Pu++++ = Pu(SO4)2 + -llnl_gamma 3.0 + log_k +10.2456 + -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2 +# Enthalpy of formation: -2314.08 kJ/mol + -analytic 5.3705e+002 1.9308e-001 -1.3213e+004 -2.1824e+002 -2.2457e+002 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Pu+++ = Pu(SO4)2- + -llnl_gamma 4.0 + log_k +6.3200 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pu++++ + 1.0000 F- = PuF+++ + -llnl_gamma 5.0 + log_k +8.4600 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Pu++++ = PuF2++ + -llnl_gamma 4.5 + log_k +15.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Pu++++ = PuF3+ + -llnl_gamma 4.0 + log_k +5.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 F- + 1.0000 Pu++++ = PuF4 + -llnl_gamma 3.0 + log_k +4.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pu+++ + 1.0000 HPO4-- + 1.0000 H+ = PuH2PO4++ + -llnl_gamma 4.5 + log_k +9.6817 + -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2 +# Enthalpy of formation: -1855.04 kJ/mol + -analytic 2.1595e+002 6.4502e-002 -6.4723e+003 -8.2341e+001 -1.0106e+002 +# -Range: 0-300 + +1.0000 Pu++++ + 1.0000 HPO4-- = PuHPO4++ + -llnl_gamma 4.5 + log_k +13.0103 + -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2 +# Enthalpy of formation: -1787.67 kJ/mol + -analytic 2.2662e+002 7.1073e-002 -6.9134e+003 -8.5504e+001 -1.0794e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 PuO2++ = PuO2(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.7428 + -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2 +# Enthalpy of formation: -2149.11 kJ/mol + -analytic 2.6589e+002 7.6132e-002 -9.7187e+003 -1.0577e+002 -1.5173e+002 +# -Range: 0-300 + +1.0000 PuO2++ + 1.0000 Cl- = PuO2Cl+ + -llnl_gamma 4.0 + log_k -0.2084 + -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+ +# Enthalpy of formation: -977.045 kJ/mol + -analytic 9.8385e+001 3.8617e-002 -2.5210e+003 -4.1075e+001 -3.9367e+001 +# -Range: 0-300 + +1.0000 PuO2++ + 1.0000 F- = PuO2F+ + -llnl_gamma 4.0 + log_k +5.6674 + -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+ +# Enthalpy of formation: -1162.13 kJ/mol + -analytic 1.1412e+002 4.1224e-002 -2.0503e+003 -4.6009e+001 -3.2027e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 PuO2++ = PuO2F2 + -llnl_gamma 3.0 + log_k +10.9669 + -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2 +# Enthalpy of formation: -1507.75 kJ/mol + -analytic 2.5502e+002 9.1597e-002 -4.4557e+003 -1.0362e+002 -7.5752e+001 +# -Range: 0-200 + +3.0000 F- + 1.0000 PuO2++ = PuO2F3- + -llnl_gamma 4.0 + log_k +15.9160 + -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- +# Enthalpy of formation: -1857.02 kJ/mol + -analytic 3.6102e+002 8.6364e-002 -8.7129e+003 -1.3805e+002 -1.3606e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 PuO2++ = PuO2F4-- + -llnl_gamma 4.0 + log_k +18.7628 + -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2 +# Enthalpy of formation: -2202.95 kJ/mol + -analytic 4.6913e+002 1.3649e-001 -9.8336e+003 -1.8510e+002 -1.5358e+002 +# -Range: 0-300 + +1.0000 PuO2++ + 1.0000 HPO4-- + 1.0000 H+ = PuO2H2PO4+ + -llnl_gamma 4.0 + log_k +11.2059 + -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+ +# Enthalpy of formation: -2120.3 kJ/mol + -analytic 2.1053e+002 6.8671e-002 -4.3390e+003 -8.2930e+001 -6.7768e+001 +# -Range: 0-300 + +1.0000 PuO2+ + 1.0000 H2O = PuO2OH +1.0000 H+ + -llnl_gamma 3.0 + log_k -9.6674 + -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH +# Enthalpy of formation: -1130.85 kJ/mol + -analytic 7.1080e+001 2.6141e-002 -5.0337e+003 -2.8956e+001 -8.5504e+001 +# -Range: 0-200 + +1.0000 PuO2++ + 1.0000 H2O = PuO2OH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.6379 + -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+ +# Enthalpy of formation: -1062.13 kJ/mol + -analytic -3.9012e+000 1.1645e-003 -1.1299e+003 1.3419e+000 -1.4364e+005 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 PuO2++ = PuO2SO4 + -llnl_gamma 3.0 + log_k +3.2658 + -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4 +# Enthalpy of formation: -1711.11 kJ/mol + -analytic 2.0363e+002 7.3903e-002 -5.1940e+003 -8.2833e+001 -8.8273e+001 +# -Range: 0-200 + +1.0000 Pu+++ + 1.0000 H2O = PuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.968 + -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2 +# Enthalpy of formation: -823.876 kJ/mol + -analytic 3.0065e+000 3.0278e-003 -1.9675e+003 -1.6100e+000 -1.1524e+005 +# -Range: 0-300 + +1.0000 Pu++++ + 1.0000 H2O = PuOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -0.5048 + -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3 +# Enthalpy of formation: -773.549 kJ/mol + -analytic 4.1056e+001 1.1119e-003 -3.9252e+003 -1.1609e+001 -6.1260e+001 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Pu+++ = PuSO4+ + -llnl_gamma 4.0 + log_k +3.4935 + -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+ +# Enthalpy of formation: -1486.55 kJ/mol + -analytic 1.9194e+002 7.7154e-002 -4.2751e+003 -7.9646e+001 -6.6765e+001 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Pu++++ = PuSO4++ + -llnl_gamma 4.5 + log_k +5.7710 + -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 +# Enthalpy of formation: -1433.16 kJ/mol + -analytic 1.9418e+002 7.5477e-002 -4.2767e+003 -7.9425e+001 -6.6792e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ra++ = Ra(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.9018 + -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(CH3COO)2 +# Enthalpy of formation: -353.26 kcal/mol + -analytic 2.2767e+001 3.1254e-003 -6.4558e+003 -7.2253e+000 7.0689e+005 +# -Range: 0-300 + +1.0000 Ra++ + 1.0000 CH3COOH = RaCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.709 + -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaCH3COO+ +# Enthalpy of formation: -239.38 kcal/mol + -analytic -1.8268e+001 2.9956e-003 1.9313e+001 5.2767e+000 4.9771e+004 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Rb+ = Rb(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.7636 + -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(CH3COO)2- +# Enthalpy of formation: -292.49 kcal/mol + -analytic -1.9198e+002 -4.2101e-002 5.5792e+003 7.1152e+001 8.7114e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 Br- = RbBr + -llnl_gamma 3.0 + log_k -1.2168 + -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr +# Enthalpy of formation: -85.73 kcal/mol + -analytic 1.2054e+002 3.3825e-002 -3.9500e+003 -4.7920e+001 -6.1671e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 CH3COOH = RbCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.7279 + -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbCH3COO +# Enthalpy of formation: -174.95 kcal/mol + -analytic 1.5661e+001 -2.4230e-003 -2.5280e+003 -5.4433e+000 2.0344e+005 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 Cl- = RbCl + -llnl_gamma 3.0 + log_k -0.9595 + -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl +# Enthalpy of formation: -96.8 kcal/mol + -analytic 1.2689e+002 3.5557e-002 -4.0822e+003 -5.0412e+001 -6.3736e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 F- = RbF + -llnl_gamma 3.0 + log_k +0.9602 + -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF +# Enthalpy of formation: -139.71 kcal/mol + -analytic 1.3893e+002 3.8188e-002 -3.8677e+003 -5.5109e+001 -6.0393e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 I- = RbI + -llnl_gamma 3.0 + log_k -0.8136 + -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI +# Enthalpy of formation: -71.92 kcal/mol + -analytic 1.1486e+002 3.3121e-002 -3.4217e+003 -4.6096e+001 -5.3426e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)2+ + -llnl_gamma 4.0 + log_k +3.7527 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)3 + -llnl_gamma 3.0 + log_k +4.2976 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Ru+++ = Ru(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.5148 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru(OH)2++ + 1.0000 Cl- = Ru(OH)2Cl+ + -llnl_gamma 4.0 + log_k +1.3858 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl2 + -llnl_gamma 3.0 + log_k +1.8081 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl3- + -llnl_gamma 4.0 + log_k +1.6172 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl4-- + -llnl_gamma 4.0 + log_k +2.7052 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ru(OH)2++ = Ru(OH)2SO4 + -llnl_gamma 3.0 + log_k +1.7941 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4 +# Enthalpy of formation: -0 kcal/mol + +#3.0000 H2O + 1.0000 Ru++ + 0.5000 O2 = Ru(OH)4 +2.0000 H+ +# Ru(OH)2++ +1.0000 H2O +0.5000 O2 = 4.0000 H+ + 1.0000 RuO4-- log_k -25.2470 +# 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 log_k +0.1610 +#1 + 2 + 3 +2H2O + Ru(OH)2++ = Ru(OH)4 + 2H+ + -llnl_gamma 3.0 +# log_k +18.0322 + log_k -7.0538 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Ru+++ = Ru(SO4)2- + -llnl_gamma 4.0 + log_k +3.0627 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +4.0000 Ru(OH)2++ + 4.0000 H2O = Ru4(OH)12++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k +7.1960 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru++ + 1.0000 Cl- = RuCl+ + -llnl_gamma 4.0 + log_k -0.4887 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru+++ + 1.0000 Cl- = RuCl++ + -llnl_gamma 4.5 + log_k +2.1742 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Ru+++ = RuCl4- + -llnl_gamma 4.0 + log_k +4.1418 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- +# Enthalpy of formation: -0 kcal/mol + +5.0000 Cl- + 1.0000 Ru+++ = RuCl5-- + -llnl_gamma 4.0 + log_k +3.8457 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 +# Enthalpy of formation: -0 kcal/mol + +6.0000 Cl- + 1.0000 Ru+++ = RuCl6--- + -llnl_gamma 4.0 + log_k +3.4446 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru+++ + 1.0000 H2O = RuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.2392 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ru++ = RuSO4 + -llnl_gamma 3.0 + log_k +2.3547 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ru+++ = RuSO4+ + -llnl_gamma 4.0 + log_k +1.9518 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HS- = S-- +1.0000 H+ + -llnl_gamma 5.0 + log_k -12.9351 + -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2 +# Enthalpy of formation: 32.928 kJ/mol + -analytic 9.7756e+001 3.2913e-002 -5.0784e+003 -4.1812e+001 -7.9273e+001 +# -Range: 0-300 + +2.0000 H+ + 2.0000 SO3-- = S2O5-- + H2O + -llnl_gamma 4.0 + log_k 9.5934 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.12262E+03 0.62883E-01 -0.18005E+04 -0.50798E+02 -0.28132E+02 +# -Range: 0-300 + +2.0000 H+ + 1.0000 SO3-- = SO2 +1.0000 H2O + -llnl_gamma 3.0 + log_k +9.0656 + -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2 +# Enthalpy of formation: -77.194 kcal/mol + -analytic 9.4048e+001 6.2127e-002 -1.1072e+003 -4.0310e+001 -1.7305e+001 +# -Range: 0-300 + +1.0000 Sb(OH)3 + 1.0000 H+ = Sb(OH)2+ +1.0000 H2O + -llnl_gamma 4.0 + log_k +1.4900 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ +# Enthalpy of formation: -0 kcal/mol + + -analytic -4.9192e+000 -1.6439e-004 1.4777e+003 6.0724e-001 2.3059e+001 +# -Range: 0-300 + +1.0000 Sb(OH)3 + 1.0000 H+ + 1.0000 F- = Sb(OH)2F +1.0000 H2O + -llnl_gamma 3.0 + log_k +7.1700 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F +# Enthalpy of formation: -0 kcal/mol + + -analytic -1.6961e+002 5.7364e-002 2.7207e+004 3.7969e+001 -2.2834e+006 +# -Range: 0-300 + +1.0000 Sb(OH)3 + 1.0000 H2O = Sb(OH)4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -11.92 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4- +# Enthalpy of formation: -0 kcal/mol + + -analytic 4.9839e+001 -6.7112e-003 -4.8976e+003 -1.7138e+001 -8.3725e+004 +# -Range: 0-300 + +4.0000 HS- + 2.0000 Sb(OH)3 + 2.0000 H+ = Sb2S4-- +6.0000 H2O + -llnl_gamma 4.0 + log_k +39.1100 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 +# Enthalpy of formation: -0 kcal/mol + + -analytic 1.7631e+002 8.3686e-002 9.7091e+003 -7.8605e+001 1.5145e+002 +# -Range: 0-300 + +4.0000 Cl- + 3.0000 H+ + 1.0000 Sb(OH)3 = SbCl4- +3.0000 H2O + -llnl_gamma 4.0 + log_k +3.0720 + -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Sc+++ = Sc(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.7237 + -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(CH3COO)2+ +# Enthalpy of formation: -389.32 kcal/mol + -analytic -4.1862e+001 -3.9443e-005 2.1444e+002 1.2616e+001 5.5442e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Sc+++ = Sc(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -6.6777 + -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(CH3COO)3 +# Enthalpy of formation: -511.84 kcal/mol + -analytic -5.2525e+001 1.6181e-003 7.5022e+002 1.3988e+001 7.3540e+005 +# -Range: 0-300 + +1.0000 Sc+++ + 1.0000 CH3COOH = ScCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -1.4294 + -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScCH3COO+2 +# Enthalpy of formation: -268.1 kcal/mol + -analytic -2.3400e+001 1.3144e-004 1.1125e+002 7.3527e+000 3.0025e+005 +# -Range: 0-300 + +6.0000 F- + 4.0000 H+ + 1.0000 SiO2 = SiF6-- +2.0000 H2O + -llnl_gamma 4.0 + log_k +26.2749 + -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2 +# Enthalpy of formation: -571 kcal/mol + -analytic 2.3209e+002 1.0685e-001 5.8428e+002 -9.6798e+001 9.0486e+000 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Sm+++ = Sm(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.7132 + -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(CH3COO)2+ +# Enthalpy of formation: -403.5 kcal/mol + -analytic -1.4192e+001 2.1732e-003 -1.0267e+003 2.9516e+000 4.4389e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Sm+++ = Sm(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -7.8798 + -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(CH3COO)3 +# Enthalpy of formation: -523.91 kcal/mol + -analytic -2.0765e+001 1.1047e-003 -5.1181e+002 3.4797e+000 5.0618e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Sm+++ = Sm(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Sm+++ = Sm(HPO4)2- + -llnl_gamma 4.0 + log_k +9.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with SmO2- +#4.0000 H2O + 1.0000 Sm+++ = Sm(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -36.8803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Sm+++ = Sm(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Sm+++ = Sm(SO4)2- + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sm+++ + 1.0000 CH3COOH = SmCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -1.9205 + -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmCH3COO+2 +# Enthalpy of formation: -284.55 kcal/mol + -analytic -1.1734e+001 1.0889e-003 -5.1061e+002 3.3317e+000 2.6395e+005 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HCO3- = SmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+ +# Enthalpy of formation: -308.8 kcal/mol + -analytic 2.3486e+002 5.3703e-002 -7.0193e+003 -9.2863e+001 -1.0960e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 Cl- = SmCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2 +# Enthalpy of formation: -201.7 kcal/mol + -analytic 9.4972e+001 3.9428e-002 -2.4198e+003 -3.9718e+001 -3.7787e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Sm+++ = SmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+ +# Enthalpy of formation: -240.3 kcal/mol + -analytic 2.5872e+002 8.4154e-002 -7.2061e+003 -1.0493e+002 -1.1252e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Sm+++ = SmCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3 +# Enthalpy of formation: -281.7 kcal/mol + -analytic 4.9535e+002 1.3520e-001 -1.4325e+004 -1.9720e+002 -2.2367e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Sm+++ = SmCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4- +# Enthalpy of formation: -326.2 kcal/mol + -analytic 6.0562e+002 1.4212e-001 -1.7982e+004 -2.3782e+002 -2.8077e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 F- = SmF++ + -llnl_gamma 4.5 + log_k +4.3687 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2 +# Enthalpy of formation: -239.9 kcal/mol + -analytic 1.1514e+002 4.3117e-002 -3.2853e+003 -4.5499e+001 -5.1297e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Sm+++ = SmF2+ + -llnl_gamma 4.0 + log_k +7.6379 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ +# Enthalpy of formation: -322.2 kcal/mol + -analytic 2.8030e+002 8.8143e-002 -7.2857e+003 -1.1092e+002 -1.1377e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Sm+++ = SmF3 + -llnl_gamma 3.0 + log_k +10.0275 + -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3 +# Enthalpy of formation: -407.7 kcal/mol + -analytic 5.2425e+002 1.4191e-001 -1.3728e+004 -2.0628e+002 -2.1436e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Sm+++ = SmF4- + -llnl_gamma 4.0 + log_k +11.9773 + -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4- +# Enthalpy of formation: -497.7 kcal/mol + -analytic 6.2228e+002 1.4659e-001 -1.5887e+004 -2.4275e+002 -2.4809e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HPO4-- + 1.0000 H+ = SmH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2 +# Enthalpy of formation: -477.8 kcal/mol + -analytic 1.2451e+002 6.4959e-002 -3.9576e+002 -5.3772e+001 -6.2124e+000 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HCO3- = SmHCO3++ + -llnl_gamma 4.5 + log_k +1.7724 + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2 +# Enthalpy of formation: -327.9 kcal/mol + -analytic 5.5520e+001 3.3265e-002 -7.3142e+002 -2.4727e+001 -1.1430e+001 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HPO4-- = SmHPO4+ + -llnl_gamma 4.0 + log_k +5.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sm+++ + 1.0000 NO3- = SmNO3++ + -llnl_gamma 4.5 + log_k +0.8012 + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2 +# Enthalpy of formation: -221.6 kcal/mol + -analytic 3.3782e+001 2.7125e-002 1.5091e+003 -1.8632e+001 2.3537e+001 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 H2O = SmO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.4837 + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+ +# Enthalpy of formation: -206.5 kcal/mol + -analytic 1.8554e+002 3.0198e-002 -1.3791e+004 -6.6588e+001 -2.1526e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Sm+++ = SmO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -35.0197 + -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2- +# Enthalpy of formation: -233.5 kcal/mol + -analytic 1.3508e+001 -8.3384e-003 -1.0325e+004 -1.5506e+000 -6.7392e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Sm+++ = SmO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.9304 + -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H +# Enthalpy of formation: -247.7 kcal/mol + -analytic 3.6882e+002 5.3761e-002 -2.4317e+004 -1.3305e+002 -3.7956e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 H2O = SmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9808 + -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2 +# Enthalpy of formation: -214.6 kcal/mol + -analytic 6.3793e+001 1.1977e-002 -6.0852e+003 -2.2198e+001 -9.4972e+001 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HPO4-- = SmPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sm+++ + 1.0000 SO4-- = SmSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ +# Enthalpy of formation: -377.8 kcal/mol + -analytic 3.0597e+002 8.6258e-002 -9.0231e+003 -1.2032e+002 -1.4089e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Sn++ = Sn(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.9102 + -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 +# Enthalpy of formation: -128.683 kcal/mol + -analytic -3.7979e+001 -1.0893e-002 -1.2048e+003 1.5100e+001 -2.0445e+001 +# -Range: 0-200 + +2.0000 H2O + 1.0000 Sn++++ = Sn(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -0.1902 + -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2 +# Enthalpy of formation: -129.888 kcal/mol + -analytic -2.1675e+001 5.9697e-003 3.3953e+003 4.8158e+000 -3.2042e+005 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Sn++++ = Sn(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k +0.5148 + -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+ +# Enthalpy of formation: -199.537 kcal/mol + -analytic -3.3294e+001 8.8580e-003 5.3803e+003 7.4994e+000 -4.8389e+005 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Sn++ = Sn(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -17.4052 + -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3- +# Enthalpy of formation: -184.417 kcal/mol + -analytic 1.5614e+002 1.9943e-002 -1.0700e+004 -5.8031e+001 -1.6701e+002 +# -Range: 0-300 + +4.0000 H2O + 1.0000 Sn++++ = Sn(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k +0.8497 + -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4 +# Enthalpy of formation: -268.682 kcal/mol + -analytic -7.9563e+001 -2.2641e-002 2.6682e+003 3.1614e+001 4.5337e+001 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Sn++++ = Sn(SO4)2 + -llnl_gamma 3.0 + log_k -0.8072 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sn++ + 1.0000 Cl- = SnCl+ + -llnl_gamma 4.0 + log_k +1.0500 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.0558e+002 8.2458e-002 -8.9329e+003 -1.2088e+002 -1.3948e+002 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Sn++ = SnCl2 + -llnl_gamma 3.0 + log_k +1.7100 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.6600e+002 1.0753e-001 -1.0006e+004 -1.4660e+002 -1.5624e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Sn++ = SnCl3- + -llnl_gamma 4.0 + log_k +1.6900 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.6019e+002 1.0602e-001 -1.0337e+004 -1.4363e+002 -1.6141e+002 +# -Range: 0-300 + +1.0000 Sn++ + 1.0000 F- = SnF+ + -llnl_gamma 4.0 + log_k +4.0800 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.0020e+002 7.5485e-002 -8.4231e+003 -1.1734e+002 -1.3152e+002 +# -Range: 0-300 + +2.0000 F- + 1.0000 Sn++ = SnF2 + -llnl_gamma 3.0 + log_k +6.6800 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 +# Enthalpy of formation: -0 kcal/mol + + -analytic 4.1241e+002 1.0988e-001 -1.1151e+004 -1.6207e+002 -1.7413e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Sn++ = SnF3- + -llnl_gamma 4.0 + log_k +9.4600 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- +# Enthalpy of formation: -0 kcal/mol + + -analytic 4.1793e+002 1.0898e-001 -1.1402e+004 -1.6273e+002 -1.7803e+002 +# -Range: 0-300 + +1.0000 Sn++ + 1.0000 H2O = SnOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.9851 + -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+ +# Enthalpy of formation: -65.349 kcal/mol + -analytic 7.7253e+001 1.9149e-002 -3.3745e+003 -3.0560e+001 -5.2679e+001 +# -Range: 0-300 + +1.0000 Sn++++ + 1.0000 H2O = SnOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k +0.6049 + -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3 +# Enthalpy of formation: -62.284 kcal/mol + -analytic -1.1548e+001 2.8878e-003 1.9476e+003 2.6622e+000 -1.6274e+005 +# -Range: 0-300 + +1.0000 Sn++++ + 1.0000 SO4-- = SnSO4++ + -llnl_gamma 4.5 + log_k -3.1094 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Sr++ = Sr(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.8212 + -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(CH3COO)2 +# Enthalpy of formation: -363.74 kcal/mol + -analytic 1.2965e+001 4.7082e-003 -5.2538e+003 -5.2337e+000 7.4721e+005 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 CH3COOH = SrCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.6724 + -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrCH3COO+ +# Enthalpy of formation: -247.22 kcal/mol + -analytic -1.4301e+001 1.2481e-003 -7.5690e+002 4.2760e+000 1.9800e+005 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 HCO3- = SrCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.4635 + -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 +# Enthalpy of formation: -288.62 kcal/mol + -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 Cl- = SrCl+ + -llnl_gamma 4.0 + log_k -0.2485 + -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ +# Enthalpy of formation: -169.79 kcal/mol + -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 F- = SrF+ + -llnl_gamma 4.0 + log_k +0.1393 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ +# Enthalpy of formation: -210.67 kcal/mol + -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 HPO4-- + 1.0000 H+ = SrH2PO4+ + -llnl_gamma 4.0 + log_k +0.7300 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 HPO4-- = SrHPO4 + -llnl_gamma 3.0 + log_k +2.0600 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 NO3- = SrNO3+ + -llnl_gamma 4.0 + log_k +0.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 H2O = SrOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -13.29 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Sr++ = SrP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +1.6537 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 SO4-- = SrSO4 + -llnl_gamma 3.0 + log_k +2.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Tb+++ = Tb(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(CH3COO)2+ +# Enthalpy of formation: -405.78 kcal/mol + -analytic -2.3910e+001 1.3433e-003 -8.0800e+002 6.3895e+000 4.8619e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Tb+++ = Tb(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(CH3COO)3 +# Enthalpy of formation: -526.47 kcal/mol + -analytic -1.0762e+001 4.2361e-003 -1.5620e+003 -3.9317e-001 6.5745e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Tb+++ = Tb(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.5576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tb+++ = Tb(HPO4)2- + -llnl_gamma 4.0 + log_k +9.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tb+++ = Tb(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.6437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Tb+++ = Tb(SO4)2- + -llnl_gamma 4.0 + log_k +5.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tb+++ + 1.0000 CH3COOH = TbCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbCH3COO+2 +# Enthalpy of formation: -286.4 kcal/mol + -analytic -1.6817e+001 6.4290e-004 -3.4442e+002 5.0994e+000 2.7304e+005 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HCO3- = TbCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+ +# Enthalpy of formation: -310.4 kcal/mol + -analytic 2.2347e+002 5.4185e-002 -6.4127e+003 -8.9112e+001 -1.0013e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 Cl- = TbCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2 +# Enthalpy of formation: -203.5 kcal/mol + -analytic 7.1095e+001 3.7367e-002 -1.4676e+003 -3.1140e+001 -2.2921e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Tb+++ = TbCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+ +# Enthalpy of formation: -242.4 kcal/mol + -analytic 2.0699e+002 7.9609e-002 -5.0958e+003 -8.6337e+001 -7.9576e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Tb+++ = TbCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3 +# Enthalpy of formation: -284.3 kcal/mol + -analytic 4.0764e+002 1.2809e-001 -1.0704e+004 -1.6583e+002 -1.6715e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Tb+++ = TbCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4- +# Enthalpy of formation: -329.4 kcal/mol + -analytic 4.6247e+002 1.2926e-001 -1.2117e+004 -1.8639e+002 -1.8921e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 F- = TbF++ + -llnl_gamma 4.5 + log_k +4.6619 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2 +# Enthalpy of formation: -241.6 kcal/mol + -analytic 9.2579e+001 4.1327e-002 -2.3647e+003 -3.7293e+001 -3.6927e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Tb+++ = TbF2+ + -llnl_gamma 4.0 + log_k +8.1510 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ +# Enthalpy of formation: -324.3 kcal/mol + -analytic 2.3100e+002 8.4094e-002 -5.2548e+003 -9.3051e+001 -8.2065e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Tb+++ = TbF3 + -llnl_gamma 3.0 + log_k +10.6872 + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 +# Enthalpy of formation: -410.2 kcal/mol + -analytic 4.3730e+002 1.3479e-001 -1.0128e+004 -1.7489e+002 -1.5817e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Tb+++ = TbF4- + -llnl_gamma 4.0 + log_k +12.7836 + -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4- +# Enthalpy of formation: -500.9 kcal/mol + -analytic 4.8546e+002 1.3511e-001 -1.0189e+004 -1.9347e+002 -1.5913e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HPO4-- + 1.0000 H+ = TbH2PO4++ + -llnl_gamma 4.5 + log_k +9.3751 + -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2 +# Enthalpy of formation: -479.9 kcal/mol + -analytic 1.0042e+002 6.2886e-002 6.0975e+002 -4.5178e+001 9.4847e+000 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HCO3- = TbHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2 +# Enthalpy of formation: -335.3 kcal/mol + -analytic 1.7376e+001 2.8365e-002 1.6982e+003 -1.2044e+001 2.6494e+001 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HPO4-- = TbHPO4+ + -llnl_gamma 4.0 + log_k +5.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tb+++ + 1.0000 NO3- = TbNO3++ + -llnl_gamma 4.5 + log_k +0.5080 + -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 +# Enthalpy of formation: -223.8 kcal/mol + -analytic 8.7852e+000 2.4868e-002 2.5553e+003 -9.7944e+000 3.9871e+001 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 H2O = TbO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.1904 + -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ +# Enthalpy of formation: -209 kcal/mol + -analytic 1.7975e+002 2.9563e-002 -1.3407e+004 -6.4573e+001 -2.0926e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tb+++ = TbO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -34.2134 + -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2- +# Enthalpy of formation: -236.9 kcal/mol + -analytic 1.6924e+002 1.1804e-002 -1.9821e+004 -5.6781e+001 -3.0933e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tb+++ = TbO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.0508 + -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H +# Enthalpy of formation: -251 kcal/mol + -analytic 3.2761e+002 4.5225e-002 -2.2652e+004 -1.1727e+002 -3.5356e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 H2O = TbOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.8342 + -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2 +# Enthalpy of formation: -216.7 kcal/mol + -analytic 5.9574e+001 1.1625e-002 -5.8143e+003 -2.0759e+001 -9.0744e+001 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HPO4-- = TbPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.0782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tb+++ + 1.0000 SO4-- = TbSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ +# Enthalpy of formation: -379.6 kcal/mol + -analytic 2.9633e+002 8.5155e-002 -8.6346e+003 -1.1682e+002 -1.3482e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 TcO++ = TcO(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -3.3221 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 TcO++ + 1.0000 H2O = TcOOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -1.1355 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 2.0000 H+ + 1.0000 Th++++ = Th(H2PO4)2++ + -llnl_gamma 4.5 + log_k +23.2070 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)2 + -llnl_gamma 3.0 + log_k +22.6939 + -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2 +# Enthalpy of formation: -804.691 kcal/mol + -analytic 6.5208e+002 2.3099e-001 -1.2990e+004 -2.6457e+002 -2.2082e+002 +# -Range: 0-200 + +3.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)3-- + -llnl_gamma 4.0 + log_k +31.1894 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Th++++ = Th(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -7.1068 + -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2 +# Enthalpy of formation: -306.412 kcal/mol + -analytic -1.1274e+001 3.4195e-003 -3.7553e+002 3.1299e+000 -2.9696e+005 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Th++++ = Th(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.8623 + -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+ +# Enthalpy of formation: -368.165 kcal/mol +4.0000 H2O + 1.0000 Th++++ = Th(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -16.0315 + -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4 +# Enthalpy of formation: -432.209 kcal/mol + -analytic 2.9534e+001 1.5550e-002 -5.6680e+003 -1.2598e+001 -9.6262e+001 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Th++++ = Th(SO4)2 + -llnl_gamma 3.0 + log_k +9.6170 + -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 +# Enthalpy of formation: -610.895 kcal/mol + -analytic 4.6425e+002 1.6769e-001 -1.1195e+004 -1.8875e+002 -1.9027e+002 +# -Range: 0-200 + +3.0000 SO4-- + 1.0000 Th++++ = Th(SO4)3-- + -llnl_gamma 4.0 + log_k +10.4014 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 SO4-- + 1.0000 Th++++ = Th(SO4)4---- + -llnl_gamma 4.0 + log_k +8.4003 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Th++++ + 2.0000 H2O = Th2(OH)2+6 +2.0000 H+ + -llnl_gamma 6.0 + log_k -6.4618 + -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6 +# Enthalpy of formation: -489.005 kcal/mol + -analytic 6.8838e+001 -4.1348e-003 -6.4415e+003 -2.1200e+001 -1.0053e+002 +# -Range: 0-300 + +8.0000 H2O + 4.0000 Th++++ = Th4(OH)8+8 +8.0000 H+ + -llnl_gamma 6.0 + log_k -21.7568 + -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8 +# Enthalpy of formation: -1223.12 kcal/mol + -analytic 2.7826e+002 -2.3504e-003 -2.4410e+004 -8.7873e+001 -3.8097e+002 +# -Range: 0-300 + +15.0000 H2O + 6.0000 Th++++ = Th6(OH)15+9 +15.0000 H+ + -llnl_gamma 6.0 + log_k -37.7027 + -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9 +# Enthalpy of formation: -2018.03 kcal/mol + -analytic 5.2516e+002 3.3015e-003 -4.5237e+004 -1.6654e+002 -7.0603e+002 +# -Range: 0-300 + +1.0000 Th++++ + 1.0000 Cl- = ThCl+++ + -llnl_gamma 5.0 + log_k +0.9536 + -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 +# Enthalpy of formation: -223.718 kcal/mol + -analytic 9.7430e+001 3.9398e-002 -1.8653e+003 -4.1202e+001 -2.9135e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Th++++ = ThCl2++ + -llnl_gamma 4.5 + log_k +0.6758 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Th++++ = ThCl3+ + -llnl_gamma 4.0 + log_k +1.4975 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Th++++ = ThCl4 + -llnl_gamma 3.0 + log_k +1.0731 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Th++++ + 1.0000 F- = ThF+++ + -llnl_gamma 5.0 + log_k +7.8725 + -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3 +# Enthalpy of formation: -265.115 kcal/mol + -analytic 1.1679e+002 3.9201e-002 -2.2118e+003 -4.5736e+001 -3.4548e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Th++++ = ThF2++ + -llnl_gamma 4.5 + log_k +14.0884 + -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2 +# Enthalpy of formation: -345.959 kcal/mol + -analytic 2.3200e+002 7.9567e-002 -4.4418e+003 -9.1617e+001 -6.9379e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Th++++ = ThF3+ + -llnl_gamma 4.0 + log_k +18.7357 + -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+ +# Enthalpy of formation: -427.048 kcal/mol + -analytic 3.4511e+002 1.2149e-001 -6.5065e+003 -1.3770e+002 -1.0163e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Th++++ = ThF4 + -llnl_gamma 3.0 + log_k +22.1515 + -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4 +# Enthalpy of formation: -507.948 kcal/mol + -analytic 6.1206e+002 2.1878e-001 -1.1938e+004 -2.4857e+002 -2.0294e+002 +# -Range: 0-200 + +1.0000 Th++++ + 1.0000 HPO4-- + 1.0000 H+ = ThH2PO4+++ + -llnl_gamma 5.0 + log_k +11.7061 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 Th++++ + 1.0000 HPO4-- = ThH3PO4++++ + -llnl_gamma 5.5 + log_k +11.1197 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Th++++ + 1.0000 HPO4-- = ThHPO4++ + -llnl_gamma 4.5 + log_k +10.6799 + -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2 +# Enthalpy of formation: -492.59 kcal/mol +1.0000 Th++++ + 1.0000 H2O = ThOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -3.8871 + -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3 +# Enthalpy of formation: -1029.83 kJ/mol + -analytic 1.0495e+001 5.1532e-003 -8.6396e+002 -4.8420e+000 -9.2609e+004 +# -Range: 0-300 + +1.0000 Th++++ + 1.0000 SO4-- = ThSO4++ + -llnl_gamma 4.5 + log_k +5.3143 + -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2 +# Enthalpy of formation: -397.292 kcal/mol + -analytic 1.9443e+002 7.5245e-002 -4.5010e+003 -7.9379e+001 -7.0291e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Tl+ = Tl(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.0129 + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(CH3COO)2- +# Enthalpy of formation: -230.62 kcal/mol + -analytic -1.8123e+002 -4.0616e-002 5.0741e+003 6.7216e+001 7.9229e+001 +# -Range: 0-300 + +1.0000 Tl+ + 1.0000 CH3COOH = TlCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8672 + -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlCH3COO +# Enthalpy of formation: -113.35 kcal/mol + -analytic 9.2977e+000 -3.4368e-003 -2.1748e+003 -3.1454e+000 1.7273e+005 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Tm+++ = Tm(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(CH3COO)2+ +# Enthalpy of formation: -408.49 kcal/mol + -analytic -2.8983e+001 2.0256e-003 -1.1525e+003 8.2163e+000 6.1820e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Tm+++ = Tm(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(CH3COO)3 +# Enthalpy of formation: -529.9 kcal/mol + -analytic -2.8900e+001 4.9633e-003 -1.6574e+003 6.0186e+000 8.6624e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Tm+++ = Tm(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tm+++ = Tm(HPO4)2- + -llnl_gamma 4.0 + log_k +10.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tm+++ = Tm(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.0437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Tm+++ = Tm(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tm+++ + 1.0000 CH3COOH = TmCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmCH3COO+2 +# Enthalpy of formation: -288.5 kcal/mol + -analytic -1.6068e+001 1.2043e-003 -6.2777e+002 4.8318e+000 3.3363e+005 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HCO3- = TmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.1125 + -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+ +# Enthalpy of formation: -312.7 kcal/mol + -analytic 2.3889e+002 5.4733e-002 -6.9382e+003 -9.4581e+001 -1.0833e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 Cl- = TmCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2 +# Enthalpy of formation: -205.3 kcal/mol + -analytic 7.4795e+001 3.7655e-002 -1.5701e+003 -3.2531e+001 -2.4523e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Tm+++ = TmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+ +# Enthalpy of formation: -244.6 kcal/mol + -analytic 2.0352e+002 7.9173e-002 -4.8574e+003 -8.5202e+001 -7.5855e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Tm+++ = TmCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 +# Enthalpy of formation: -287 kcal/mol + -analytic 3.9793e+002 1.2777e-001 -1.0070e+004 -1.6272e+002 -1.5725e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Tm+++ = TmCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4- +# Enthalpy of formation: -333.1 kcal/mol + -analytic 4.3574e+002 1.2655e-001 -1.0713e+004 -1.7716e+002 -1.6730e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 F- = TmF++ + -llnl_gamma 4.5 + log_k +4.8085 + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2 +# Enthalpy of formation: -243 kcal/mol + -analytic 9.7686e+001 4.1890e-002 -2.5909e+003 -3.9059e+001 -4.0457e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Tm+++ = TmF2+ + -llnl_gamma 4.0 + log_k +8.3709 + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+ +# Enthalpy of formation: -325.8 kcal/mol + -analytic 2.2986e+002 8.4119e-002 -5.2144e+003 -9.2558e+001 -8.1433e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Tm+++ = TmF3 + -llnl_gamma 3.0 + log_k +10.9804 + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 +# Enthalpy of formation: -412 kcal/mol + -analytic 4.2855e+002 1.3445e-001 -9.7045e+003 -1.7177e+002 -1.5156e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Tm+++ = TmF4- + -llnl_gamma 4.0 + log_k +13.1501 + -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4- +# Enthalpy of formation: -503.6 kcal/mol + -analytic 4.6559e+002 1.3386e-001 -9.1790e+003 -1.8650e+002 -1.4337e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HPO4-- + 1.0000 H+ = TmH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2 +# Enthalpy of formation: -482.2 kcal/mol + -analytic 1.0360e+002 6.3085e-002 6.0731e+002 -4.6456e+001 9.4456e+000 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HCO3- = TmHCO3++ + -llnl_gamma 4.5 + log_k +1.7724 + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2 +# Enthalpy of formation: -332.2 kcal/mol + -analytic 3.3102e+001 3.1010e-002 2.9880e+002 -1.6791e+001 4.6524e+000 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HPO4-- = TmHPO4+ + -llnl_gamma 4.0 + log_k +5.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tm+++ + 1.0000 NO3- = TmNO3++ + -llnl_gamma 4.5 + log_k +0.2148 + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2 +# Enthalpy of formation: -226 kcal/mol + -analytic 1.1085e+001 2.4898e-002 2.5664e+003 -1.0861e+001 4.0043e+001 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 H2O = TmO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.8972 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+ +# Enthalpy of formation: -211.6 kcal/mol + -analytic 1.7572e+002 2.8756e-002 -1.3096e+004 -6.3150e+001 -2.0441e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tm+++ = TmO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.6741 + -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2- +# Enthalpy of formation: -241.4 kcal/mol + -analytic 3.3118e+001 -5.2802e-003 -1.1318e+004 -8.4764e+000 -4.6998e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tm+++ = TmO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.1712 + -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H +# Enthalpy of formation: -254.5 kcal/mol + -analytic 3.1648e+002 4.4527e-002 -2.1821e+004 -1.1345e+002 -3.4059e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 H2O = TmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6876 + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 5.7572e+001 1.1162e-002 -5.6381e+003 -2.0074e+001 -8.7994e+001 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HPO4-- = TmPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.4782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tm+++ + 1.0000 SO4-- = TmSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+ +# Enthalpy of formation: -381.12 kcal/mol + -analytic 3.0441e+002 8.6070e-002 -8.9592e+003 -1.1979e+002 -1.3989e+002 +# -Range: 0-300 + +4.0000 HCO3- + 1.0000 U++++ = U(CO3)4---- +4.0000 H+ + -llnl_gamma 4.0 + log_k -6.2534 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 HCO3- + 1.0000 U++++ = U(CO3)5-6 +5.0000 H+ + -llnl_gamma 4.0 + log_k -17.7169 + -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6 +# Enthalpy of formation: -3987.35 kJ/mol + -analytic 6.3020e+002 1.9391e-001 -1.9238e+004 -2.5912e+002 -3.0038e+002 +# -Range: 0-300 + +2.0000 NO3- + 1.0000 U++++ = U(NO3)2++ + -llnl_gamma 4.5 + log_k +2.2610 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 U++++ = U(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -4.57 + -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4 +# Enthalpy of formation: -1655.8 kJ/mol + -analytic 2.6685e+002 9.8204e-002 -9.4428e+003 -1.0871e+002 -1.6045e+002 +# -Range: 0-200 + +2.0000 Thiocyanate- + 1.0000 U++++ = U(Thiocyanate)2++ + -llnl_gamma 4.5 + log_k +4.2600 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 +# Enthalpy of formation: -456.4 kJ/mol + -analytic 6.2193e+000 2.7673e-002 2.4326e+003 -7.4158e+000 3.7957e+001 +# -Range: 0-300 + +2.0000 SO4-- + 1.0000 U++++ = U(SO4)2 + -llnl_gamma 3.0 + log_k +10.3507 + -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2 +# Enthalpy of formation: -2377.18 kJ/mol + -analytic 4.9476e+002 1.7832e-001 -1.1901e+004 -2.0111e+002 -2.0227e+002 +# -Range: 0-200 + +1.0000 U++++ + 1.0000 Br- = UBr+++ + -llnl_gamma 5.0 + log_k +1.4240 + -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 U++++ + 1.0000 Cl- = UCl+++ + -llnl_gamma 5.0 + log_k +1.7073 + -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3 +# Enthalpy of formation: -777.279 kJ/mol + -analytic 9.4418e+001 4.1718e-002 -7.0675e+002 -4.1532e+001 -1.1056e+001 +# -Range: 0-300 + +1.0000 U++++ + 1.0000 F- = UF+++ + -llnl_gamma 5.0 + log_k +9.2403 + -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3 +# Enthalpy of formation: -932.15 kJ/mol + -analytic 1.1828e+002 3.8097e-002 -2.2531e+003 -4.5594e+001 -3.5193e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 U++++ = UF2++ + -llnl_gamma 4.5 + log_k +16.1505 + -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2 +# Enthalpy of formation: -1265.4 kJ/mol + -analytic 2.3537e+002 7.7064e-002 -4.8455e+003 -9.1296e+001 -7.5679e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 U++++ = UF3+ + -llnl_gamma 4.0 + log_k +21.4806 + -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+ +# Enthalpy of formation: -1596.75 kJ/mol + -analytic 3.5097e+002 1.1714e-001 -7.4569e+003 -1.3714e+002 -1.1646e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 U++++ = UF4 + -llnl_gamma 3.0 + log_k +25.4408 + -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4 +# Enthalpy of formation: -1936.81 kJ/mol + -analytic 7.8549e+002 2.7922e-001 -1.6213e+004 -3.1881e+002 -2.7559e+002 +# -Range: 0-200 + +5.0000 F- + 1.0000 U++++ = UF5- + -llnl_gamma 4.0 + log_k +26.8110 + -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- +# Enthalpy of formation: -0 kcal/mol + +6.0000 F- + 1.0000 U++++ = UF6-- + -llnl_gamma 4.0 + log_k +28.8412 + -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 U++++ + 1.0000 I- = UI+++ + -llnl_gamma 5.0 + log_k +1.2151 + -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 U++++ + 1.0000 NO3- = UNO3+++ + -llnl_gamma 5.0 + log_k +1.4506 + -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.7467 + -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2 +# Enthalpy of formation: -2350.96 kJ/mol + -analytic 2.6569e+002 8.1552e-002 -9.0918e+003 -1.0638e+002 -1.4195e+002 +# -Range: 0-300 + +3.0000 HCO3- + 1.0000 UO2+ = UO2(CO3)3-5 +3.0000 H+ + -llnl_gamma 4.0 + log_k -23.6241 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5 +# Enthalpy of formation: -0 kcal/mol + +3.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)3---- +3.0000 H+ + -llnl_gamma 4.0 + log_k -9.4302 + -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4 +# Enthalpy of formation: -3083.89 kJ/mol + -analytic 3.7918e+002 1.1789e-001 -1.0233e+004 -1.5738e+002 -1.5978e+002 +# -Range: 0-300 + +3.0000 H+ + 2.0000 HPO4-- + 1.0000 UO2++ = UO2(H2PO4)(H3PO4)+ + -llnl_gamma 4.0 + log_k +22.7537 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 2.0000 H+ + 1.0000 UO2++ = UO2(H2PO4)2 + -llnl_gamma 3.0 + log_k +21.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 IO3- + 1.0000 UO2++ = UO2(IO3)2 + -llnl_gamma 3.0 + log_k +2.9969 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 N3- + 1.0000 UO2++ = UO2(N3)2 + -llnl_gamma 3.0 + log_k +4.3301 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 N3- + 1.0000 UO2++ = UO2(N3)3- + -llnl_gamma 4.0 + log_k +5.7401 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 N3- + 1.0000 UO2++ = UO2(N3)4-- + -llnl_gamma 4.0 + log_k +4.9200 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 UO2++ = UO2(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -10.3146 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 UO2++ = UO2(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -19.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 UO2++ = UO2(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -33.0291 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +1.2401 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2 +# Enthalpy of formation: -857.3 kJ/mol + -analytic 9.4216e+001 3.2840e-002 -2.4849e+003 -3.8162e+001 -4.2231e+001 +# -Range: 0-200 + +3.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)3- + -llnl_gamma 4.0 + log_k +2.1001 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3- +# Enthalpy of formation: -783.8 kJ/mol + -analytic 1.6622e+001 2.2714e-002 4.9707e+002 -9.2785e+000 7.7512e+000 +# -Range: 0-300 + +2.0000 SO3-- + 1.0000 UO2++ = UO2(SO3)2-- + -llnl_gamma 4.0 + log_k +7.9101 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 UO2++ = UO2(SO4)2-- + -llnl_gamma 4.0 + log_k +3.9806 + -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2 +# Enthalpy of formation: -2802.58 kJ/mol + -analytic 3.9907e+002 1.3536e-001 -1.0813e+004 -1.6130e+002 -1.6884e+002 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 Br- = UO2Br+ + -llnl_gamma 4.0 + log_k +0.1840 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 BrO3- = UO2BrO3+ + -llnl_gamma 4.0 + log_k +0.5510 + -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ +# Enthalpy of formation: -1085.6 kJ/mol + -analytic 8.2618e+001 2.6921e-002 -2.0144e+003 -3.3673e+001 -3.1457e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 HCO3- = UO2CO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.6634 + -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3 +# Enthalpy of formation: -1689.23 kJ/mol + -analytic 7.3898e+001 2.8127e-002 -2.4347e+003 -3.0217e+001 -4.1371e+001 +# -Range: 0-200 + +1.0000 UO2++ + 1.0000 Cl- = UO2Cl+ + -llnl_gamma 4.0 + log_k +0.1572 + -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+ +# Enthalpy of formation: -1178.08 kJ/mol + -analytic 9.8139e+001 3.8869e-002 -2.3178e+003 -4.1133e+001 -3.6196e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 UO2++ = UO2Cl2 + -llnl_gamma 3.0 + log_k -1.1253 + -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2 +# Enthalpy of formation: -1338.16 kJ/mol + -analytic 3.4087e+001 1.3840e-002 -1.3664e+003 -1.4043e+001 -2.3216e+001 +# -Range: 0-200 + +1.0000 UO2++ + 1.0000 ClO3- = UO2ClO3+ + -llnl_gamma 4.0 + log_k +0.4919 + -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+ +# Enthalpy of formation: -1126.9 kJ/mol + -analytic 9.6263e+001 2.8926e-002 -2.3068e+003 -3.9057e+001 -3.6025e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 F- = UO2F+ + -llnl_gamma 4.0 + log_k +5.0502 + -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+ +# Enthalpy of formation: -1352.65 kJ/mol + -analytic 1.1476e+002 4.0682e-002 -2.4467e+003 -4.5914e+001 -3.8212e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 UO2++ = UO2F2 + -llnl_gamma 3.0 + log_k +8.5403 + -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2 +# Enthalpy of formation: -1687.6 kJ/mol + -analytic 2.7673e+002 9.9190e-002 -5.8371e+003 -1.1242e+002 -9.9219e+001 +# -Range: 0-200 + +3.0000 F- + 1.0000 UO2++ = UO2F3- + -llnl_gamma 4.0 + log_k +10.7806 + -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3- +# Enthalpy of formation: -2022.7 kJ/mol + -analytic 3.3383e+002 9.2160e-002 -8.7975e+003 -1.2972e+002 -1.3738e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 UO2++ = UO2F4-- + -llnl_gamma 4.0 + log_k +11.5407 + -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2 +# Enthalpy of formation: -2360.11 kJ/mol + -analytic 4.4324e+002 1.3808e-001 -1.0705e+004 -1.7657e+002 -1.6718e+002 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 HPO4-- + 1.0000 H+ = UO2H2PO4+ + -llnl_gamma 4.0 + log_k +11.6719 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 UO2++ + 1.0000 HPO4-- = UO2H3PO4++ + -llnl_gamma 4.5 + log_k +11.3119 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 HPO4-- = UO2HPO4 + -llnl_gamma 3.0 + log_k +8.4398 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 IO3- = UO2IO3+ + -llnl_gamma 4.0 + log_k +1.7036 + -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+ +# Enthalpy of formation: -1228.9 kJ/mol + -analytic 1.0428e+002 2.9620e-002 -3.2441e+003 -4.0618e+001 -5.0651e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 N3- = UO2N3+ + -llnl_gamma 4.0 + log_k +2.5799 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 NO3- = UO2NO3+ + -llnl_gamma 4.0 + log_k +0.2805 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 H2O = UO2OH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.2073 + -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+ +# Enthalpy of formation: -1261.66 kJ/mol + -analytic 3.4387e+001 6.0811e-003 -3.3068e+003 -1.2252e+001 -5.1609e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 HPO4-- = UO2PO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k +2.0798 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4- +# Enthalpy of formation: -0 kcal/mol + +#2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++ = UO2S2O3 +1.0000 H2O +1.0000 O2 +#S2O3-- + O2 + H2O = 2.0000 H+ + 2.0000 SO3-- log_k 40.2906 +S2O3-- + UO2++ = UO2S2O3 + -llnl_gamma 3.0 +# log_k -38.0666 + log_k 2.224 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 Thiocyanate- = UO2Thiocyanate+ + -llnl_gamma 4.0 + log_k +1.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ +# Enthalpy of formation: -939.38 kJ/mol + -analytic 4.7033e+000 1.2562e-002 4.9095e+002 -3.5097e+000 7.6593e+000 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 SO3-- = UO2SO3 + -llnl_gamma 3.0 + log_k +6.7532 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 SO4-- = UO2SO4 + -llnl_gamma 3.0 + log_k +3.0703 + -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4 +# Enthalpy of formation: -1908.84 kJ/mol + -analytic 1.9514e+002 7.0951e-002 -4.9949e+003 -7.9394e+001 -8.4888e+001 +# -Range: 0-200 + +1.0000 U++++ + 1.0000 H2O = UOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -0.5472 + -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3 +# Enthalpy of formation: -830.12 kJ/mol + -analytic 4.0793e+001 1.3563e-003 -3.8441e+003 -1.1659e+001 -5.9996e+001 +# -Range: 0-300 + +1.0000 U++++ + 1.0000 Thiocyanate- = UThiocyanate+++ + -llnl_gamma 5.0 + log_k +2.9700 + -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 +# Enthalpy of formation: -541.8 kJ/mol + -analytic 4.0286e-001 1.5909e-002 2.3026e+003 -3.9973e+000 3.5929e+001 +# -Range: 0-300 + +1.0000 U++++ + 1.0000 SO4-- = USO4++ + -llnl_gamma 4.5 + log_k +6.5003 + -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2 +# Enthalpy of formation: -1492.54 kJ/mol + -analytic 1.9418e+002 7.5458e-002 -4.0646e+003 -7.9416e+001 -6.3482e+001 +# -Range: 0-300 + +2.0000 H2O + 1.0000 V+++ = V(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.9193 + -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 V+++ + 2.0000 H2O = V2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -3.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = VO(OH)3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -3.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 VO2+ = VO2(HPO4)2--- + -llnl_gamma 4.0 + log_k +8.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = VO2(OH)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 F- = VO2F + -llnl_gamma 3.0 + log_k +3.3500 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 VO2+ = VO2F2- + -llnl_gamma 4.0 + log_k +5.8100 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 HPO4-- + 1.0000 H+ = VO2H2PO4 + -llnl_gamma 3.0 + log_k +1.6800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 HPO4-- = VO2HPO4- + -llnl_gamma 4.0 + log_k +5.8300 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 SO4-- = VO2SO4- + -llnl_gamma 4.0 + log_k +1.5800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO4--- + 1.0000 H+ = VO3OH-- + -llnl_gamma 4.0 + log_k +14.2600 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO++ + 1.0000 F- = VOF+ + -llnl_gamma 4.0 + log_k +4.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 VO++ = VOF2 + -llnl_gamma 3.0 + log_k +6.7800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 V+++ + 1.0000 H2O = VOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.26 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO++ + 1.0000 H2O = VOOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO++ + 1.0000 SO4-- = VOSO4 + -llnl_gamma 3.0 + log_k +2.4800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 V+++ + 1.0000 SO4-- = VSO4+ + -llnl_gamma 4.0 + log_k +3.3300 + -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Y+++ = Y(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(CH3COO)2+ +# Enthalpy of formation: -411.42 kcal/mol + -analytic -3.3011e+001 6.1979e-004 -7.7468e+002 9.6380e+000 5.8814e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Y+++ = Y(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(CH3COO)3 +# Enthalpy of formation: -533.17 kcal/mol + -analytic -3.0086e+001 4.0213e-003 -1.1444e+003 6.1794e+000 8.0827e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Y+++ = Y(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.3576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Y+++ = Y(HPO4)2- + -llnl_gamma 4.0 + log_k +9.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Y+++ = Y(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.3902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Y+++ = Y(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Y+++ = Y(OH)4- +4.0000 H+ + -llnl_gamma 4.0 + log_k -36.4803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Y+++ = Y(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Y+++ = Y(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Y+++ + 2.0000 H2O = Y2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -14.1902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 CH3COOH = YCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YCH3COO+2 +# Enthalpy of formation: -291.13 kcal/mol + -analytic -1.2080e+001 1.2015e-003 -8.4186e+002 3.4522e+000 3.4647e+005 +# -Range: 0-300 + +1.0000 Y+++ + 1.0000 HCO3- = YCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.2788 + -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 Cl- = YCl++ + -llnl_gamma 4.5 + log_k +0.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 F- = YF++ + -llnl_gamma 4.5 + log_k +4.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Y+++ = YF2+ + -llnl_gamma 4.0 + log_k +7.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Y+++ = YF3 + -llnl_gamma 3.0 + log_k +11.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HPO4-- + 1.0000 H+ = YH2PO4++ + -llnl_gamma 4.5 + log_k +9.6054 + -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HCO3- = YHCO3++ + -llnl_gamma 4.5 + log_k +2.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HPO4-- = YHPO4+ + -llnl_gamma 4.0 + log_k +5.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 NO3- = YNO3++ + -llnl_gamma 4.5 + log_k +0.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 H2O = YOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HPO4-- = YPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 SO4-- = YSO4+ + -llnl_gamma 4.0 + log_k +3.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Yb+++ = Yb(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.131 + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(CH3COO)2+ +# Enthalpy of formation: -399.75 kcal/mol + -analytic -3.4286e+001 9.4069e-004 -6.5120e+002 1.0071e+001 5.4773e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Yb+++ = Yb(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.5688 + -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(CH3COO)3 +# Enthalpy of formation: -520.89 kcal/mol + -analytic -6.2211e+001 -6.1589e-004 5.9577e+002 1.7954e+001 6.6116e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Yb+++ = Yb(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.0576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Yb+++ = Yb(HPO4)2- + -llnl_gamma 4.0 + log_k +10.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with YbO2- +#4.0000 H2O + 1.0000 Yb+++ = Yb(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -32.6803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Yb+++ = Yb(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -2.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Yb+++ = Yb(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Yb+++ + 1.0000 CH3COOH = YbCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.199 + -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbCH3COO+2 +# Enthalpy of formation: -280.04 kcal/mol + -analytic -8.5003e+000 2.2459e-003 -9.6434e+002 2.0630e+000 3.3550e+005 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HCO3- = YbCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.0392 + -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+ +# Enthalpy of formation: -305.4 kcal/mol + -analytic 2.3533e+002 5.4436e-002 -6.7871e+003 -9.3280e+001 -1.0598e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 Cl- = YbCl++ + -llnl_gamma 4.5 + log_k +0.1620 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 +# Enthalpy of formation: -196.9 kcal/mol + -analytic 8.0452e+001 3.8343e-002 -1.8176e+003 -3.4594e+001 -2.8386e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Yb+++ = YbCl2+ + -llnl_gamma 4.0 + log_k -0.2624 + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ +# Enthalpy of formation: -236 kcal/mol + -analytic 2.1708e+002 8.0550e-002 -5.4744e+003 -9.0101e+001 -8.5487e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Yb+++ = YbCl3 + -llnl_gamma 3.0 + log_k -0.7601 + -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3 +# Enthalpy of formation: -278.1 kcal/mol + -analytic 4.0887e+002 1.2992e-001 -1.0578e+004 -1.6684e+002 -1.6518e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Yb+++ = YbCl4- + -llnl_gamma 4.0 + log_k -1.1845 + -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- +# Enthalpy of formation: -323.8 kcal/mol + -analytic 4.7560e+002 1.3032e-001 -1.2452e+004 -1.9149e+002 -1.9444e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 F- = YbF++ + -llnl_gamma 4.5 + log_k +4.8085 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2 +# Enthalpy of formation: -234.9 kcal/mol + -analytic 1.0291e+002 4.2493e-002 -2.7637e+003 -4.1008e+001 -4.3156e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Yb+++ = YbF2+ + -llnl_gamma 4.0 + log_k +8.3709 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+ +# Enthalpy of formation: -317.7 kcal/mol + -analytic 2.4281e+002 8.5385e-002 -5.6900e+003 -9.7299e+001 -8.8859e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Yb+++ = YbF3 + -llnl_gamma 3.0 + log_k +11.0537 + -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3 +# Enthalpy of formation: -403.9 kcal/mol + -analytic 4.5227e+002 1.3659e-001 -1.0595e+004 -1.8038e+002 -1.6546e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Yb+++ = YbF4- + -llnl_gamma 4.0 + log_k +13.2234 + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4- +# Enthalpy of formation: -495.3 kcal/mol + -analytic 5.0369e+002 1.3726e-001 -1.0671e+004 -2.0026e+002 -1.6666e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HPO4-- + 1.0000 H+ = YbH2PO4++ + -llnl_gamma 4.5 + log_k +9.5217 + -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2 +# Enthalpy of formation: -473.9 kcal/mol + -analytic 1.0919e+002 6.3749e-002 3.8909e+002 -4.8469e+001 6.0389e+000 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HCO3- = YbHCO3++ + -llnl_gamma 4.5 + log_k +1.8398 + -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2 +# Enthalpy of formation: -323.9 kcal/mol + -analytic 3.9175e+001 3.1796e-002 6.9728e+001 -1.9002e+001 1.0762e+000 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HPO4-- = YbHPO4+ + -llnl_gamma 4.0 + log_k +6.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Yb+++ + 1.0000 NO3- = YbNO3++ + -llnl_gamma 4.5 + log_k +0.2148 + -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2 +# Enthalpy of formation: -217.6 kcal/mol + -analytic 1.7237e+001 2.5684e-002 2.2806e+003 -1.3055e+001 3.5581e+001 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 H2O = YbO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.7506 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+ +# Enthalpy of formation: -203.4 kcal/mol + -analytic 1.7675e+002 2.9078e-002 -1.3106e+004 -6.3534e+001 -2.0456e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Yb+++ = YbO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.6741 + -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2- +# Enthalpy of formation: -232.9 kcal/mol + -analytic 1.5529e+002 1.0053e-002 -1.8749e+004 -5.1764e+001 -2.9260e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Yb+++ = YbO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -23.878 + -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H +# Enthalpy of formation: -246.5 kcal/mol + -analytic 3.2148e+002 4.4821e-002 -2.1971e+004 -1.1519e+002 -3.4293e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 H2O = YbOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6143 + -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2 +# Enthalpy of formation: -210.7 kcal/mol + -analytic 5.8142e+001 1.1402e-002 -5.6488e+003 -2.0289e+001 -8.8160e+001 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HPO4-- = YbPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.5782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Yb+++ + 1.0000 SO4-- = YbSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+ +# Enthalpy of formation: -37.2 kcal/mol + -analytic 3.0675e+002 8.6527e-002 -9.0298e+003 -1.2069e+002 -1.4099e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Zn++ = Zn(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.062 + -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(CH3COO)2 +# Enthalpy of formation: -271.5 kcal/mol + -analytic -2.2038e+001 2.6133e-003 -2.7652e+003 6.8501e+000 6.7086e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Zn++ = Zn(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -10.0715 + -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(CH3COO)3- +# Enthalpy of formation: -378.9 kcal/mol + -analytic 3.5104e+001 -6.1568e-003 -1.3379e+004 -8.7697e+000 2.0670e+006 +# -Range: 0-300 + +4.0000 Cyanide- + 1.0000 Zn++ = Zn(Cyanide)4-- + -llnl_gamma 4.0 + log_k +16.7040 + -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 +# Enthalpy of formation: 341.806 kJ/mol + -analytic 3.6586e+002 1.2655e-001 -2.9546e+003 -1.5232e+002 -4.6213e+001 +# -Range: 0-300 + +2.0000 N3- + 1.0000 Zn++ = Zn(N3)2 + -llnl_gamma 3.0 + log_k +1.1954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 NH3 = Zn(NH3)++ + -llnl_gamma 4.5 + log_k +2.0527 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 NH3 + 1.0000 Zn++ = Zn(NH3)2++ + -llnl_gamma 4.5 + log_k +4.2590 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 NH3 + 1.0000 Zn++ = Zn(NH3)3++ + -llnl_gamma 4.5 + log_k +6.4653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 NH3 + 1.0000 Zn++ = Zn(NH3)4++ + -llnl_gamma 4.5 + log_k +8.3738 + -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2 +# Enthalpy of formation: -533.636 kJ/mol + -analytic 1.5851e+002 -6.3376e-003 -4.6783e+003 -5.3560e+001 -7.3047e+001 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Zn++ = Zn(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -17.3282 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Zn++ = Zn(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -28.8369 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Zn++ = Zn(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -41.6052 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 H2O + 1.0000 Cl- = Zn(OH)Cl +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.5417 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +0.8800 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)4-- + -llnl_gamma 4.0 + log_k +1.2479 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 Br- = ZnBr+ + -llnl_gamma 4.0 + log_k -0.6365 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Zn++ = ZnBr2 + -llnl_gamma 3.0 + log_k -1.0492 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Br- + 1.0000 Zn++ = ZnBr3- + -llnl_gamma 4.0 + log_k -1.8474 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 CH3COOH = ZnCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.1519 + -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnCH3COO+ +# Enthalpy of formation: -155.12 kcal/mol + -analytic -7.9367e+000 2.8564e-003 -1.4514e+003 2.5010e+000 2.3343e+005 +# -Range: 0-300 + +1.0000 Zn++ + 1.0000 HCO3- = ZnCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -6.4288 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 Cl- = ZnCl+ + -llnl_gamma 4.0 + log_k +0.1986 + -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+ +# Enthalpy of formation: -66.24 kcal/mol + -analytic 1.1235e+002 4.4461e-002 -4.1662e+003 -4.5023e+001 -6.5042e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Zn++ = ZnCl2 + -llnl_gamma 3.0 + log_k +0.2507 + -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2 +# Enthalpy of formation: -109.08 kcal/mol + -analytic 1.7824e+002 7.5733e-002 -4.6251e+003 -7.4770e+001 -7.2224e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Zn++ = ZnCl3- + -llnl_gamma 4.0 + log_k -0.0198 + -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3- +# Enthalpy of formation: -151.06 kcal/mol + -analytic 1.3889e+002 7.4712e-002 -2.1527e+003 -6.2200e+001 -3.3633e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Zn++ = ZnCl4-- + -llnl_gamma 4.0 + log_k +0.8605 + -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2 +# Enthalpy of formation: -195.2 kcal/mol + -analytic 8.4294e+001 7.0021e-002 3.9150e+002 -4.2664e+001 6.0834e+000 +# -Range: 0-300 + +1.0000 Zn++ + 1.0000 ClO4- = ZnClO4+ + -llnl_gamma 4.0 + log_k +1.2768 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 F- = ZnF+ + -llnl_gamma 4.0 + log_k +1.1500 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 HPO4-- + 1.0000 H+ = ZnH2PO4+ + -llnl_gamma 4.0 + log_k +0.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 HCO3- = ZnHCO3+ + -llnl_gamma 4.0 + log_k +1.4200 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ +# Enthalpy of formation: -0 kcal/mol + -analytic 5.1115e+002 1.2911e-001 -1.5292e+004 -2.0083e+002 -2.2721e+002 +# -Range: 25-300 + +1.0000 Zn++ + 1.0000 HPO4-- = ZnHPO4 + -llnl_gamma 3.0 + log_k +3.2600 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 I- = ZnI+ + -llnl_gamma 4.0 + log_k -3.0134 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 I- + 1.0000 Zn++ = ZnI2 + -llnl_gamma 3.0 + log_k -1.8437 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 I- + 1.0000 Zn++ = ZnI3- + -llnl_gamma 4.0 + log_k -2.0054 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 I- + 1.0000 Zn++ = ZnI4-- + -llnl_gamma 4.0 + log_k -2.6052 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 N3- = ZnN3+ + -llnl_gamma 4.0 + log_k +0.4420 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 H2O = ZnOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -8.96 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ +# Enthalpy of formation: -0 kcal/mol + -analytic -7.8600e-001 -2.9499e-004 -2.8673e+003 6.1892e-001 -4.2576e+001 +# -Range: 25-300 + +1.0000 Zn++ + 1.0000 HPO4-- = ZnPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -4.3018 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 SO4-- = ZnSO4 + -llnl_gamma 3.0 + log_k +2.3062 + -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 +# Enthalpy of formation: -1047.71 kJ/mol + -analytic 1.3640e+002 5.1256e-002 -3.4422e+003 -5.5695e+001 -5.8501e+001 +# -Range: 0-200 + +1.0000 Zn++ + 1.0000 SeO4-- = ZnSeO4 + -llnl_gamma 3.0 + log_k +2.1900 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Zr++++ = Zr(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -0.6693 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Zr++++ = Zr(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -1.4666 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 H2O + 1.0000 Zr++++ = Zr(OH)5- +5.0000 H+ + -llnl_gamma 4.0 + log_k -15.9754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)2 + -llnl_gamma 3.0 + log_k +6.2965 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)3-- + -llnl_gamma 4.0 + log_k +7.3007 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Zr++++ = Zr3(OH)4+8 +4.0000 H+ + -llnl_gamma 6.0 + log_k -0.5803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8 +# Enthalpy of formation: -0 kcal/mol + +8.0000 H2O + 4.0000 Zr++++ = Zr4(OH)8+8 +8.0000 H+ + -llnl_gamma 6.0 + log_k -5.9606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zr++++ + 1.0000 F- = ZrF+++ + -llnl_gamma 5.0 + log_k +8.5835 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Zr++++ = ZrF2++ + -llnl_gamma 4.5 + log_k +15.7377 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Zr++++ = ZrF3+ + -llnl_gamma 4.0 + log_k +21.2792 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 F- + 1.0000 Zr++++ = ZrF4 + -llnl_gamma 3.0 + log_k +25.9411 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 F- + 1.0000 Zr++++ = ZrF5- + -llnl_gamma 4.0 + log_k +30.3098 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- +# Enthalpy of formation: -0 kcal/mol + +6.0000 F- + 1.0000 Zr++++ = ZrF6-- + -llnl_gamma 4.0 + log_k +34.0188 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zr++++ + 1.0000 H2O = ZrOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k +0.0457 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zr++++ + 1.0000 SO4-- = ZrSO4++ + -llnl_gamma 4.5 + log_k +3.6064 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 O_phthalate-2 = H2O_phthalate + -llnl_gamma 3.0 + log_k +8.3580 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate +# Enthalpy of formation: -0 kcal/mol + + +###################### + +#Start of organic species added Feb. 4, 2011 + +####################### + +# 1-Butanamine, C4H9NH2 + + 2.0000 C2H5NH2 = C4H9NH2 + 1.0000 NH3 + -llnl_gamma 3.0 + log_k +7.0171 + -delta_h +36.110 kcal/mol + -analytic 2.6628e+000 1.4357e-003 1.7062e+003 -7.5117e-001 5.7612e+003 +# -Range: 0-300 + +# 1-Butanol, C4H9OH + + 2.0000 C2H5OH = C4H9OH + 1.0000 H2O + -llnl_gamma 3.0 + log_k +6.5001 + -delta_h +80.320 kcal/mol + -analytic -2.4958e+000 -1.9919e-003 2.3794e+003 6.5075e-001 3.7130e+001 +# -Range: 0-300 + +# 1-Butene, C4H8 + + 2.0000 C2H4 = C4H8 + -llnl_gamma 3.0 + log_k +13.6266 + -delta_h +5.635 kcal/mol + -analytic -6.9511e+000 -5.1950e-003 5.3537e+003 2.0720e+000 -8.5186e+004 +# -Range: 0-300 + +# 1-Butyne, C4H6 + + 2.0000 C2H2 + 1.0000 H2O = C4H6 + 0.5000 O2 + -llnl_gamma 3.0 + log_k -422.3711 + -delta_h -33.4 kcal/mol + -analytic 8.0147e+000 -1.9434e-003 -9.6752e+002 -3.5459e+000 8.7444e+004 +# -Range: 0-300 + +# 1-Heptanamine, C7H15NH2 + + 3.5000 C2H5NH2 = C7H15NH2 + 2.5000 NH3 + -llnl_gamma 3.0 + log_k +15.4646 + -delta_h +51.990 kcal/mol + -analytic 8.1328e+000 2.9346e-003 3.6672e+003 -2.3594e+000 5.7222e+001 +# -Range: 0-300 + +# 1-Heptanol, C7H15OH + + 3.5000 C2H5OH = C7H15OH + 2.5000 H2O + -llnl_gamma 3.0 + log_k +16.1733 + -delta_h +97.270 kcal/mol + -analytic 1.1253e+000 -1.4421e-003 5.3337e+003 -9.7252e-001 8.3227e+001 +# -Range: 0-300 + +# 1-Heptene, C7H14 + + 3.5000 C2H4 = C7H14 + -llnl_gamma 3.0 + log_k +30.5114 + -delta_h +22.670 kcal/mol + -analytic -1.1457e+001 -1.3165e-002 1.1832e+004 3.2374e+000 -1.6063e+005 +# -Range: 0-300 + +# 1-Heptyne, C7H12 + + 3.5000 C2H2 + 2.5000 H2O = C7H12 + 1.2500 O2 + -llnl_gamma 3.0 + log_k -748.8076 + -delta_h -16.98 kcal/mol + -analytic 6.8635e+000 -6.7966e-003 -3.7961e+003 -4.0767e+000 1.8009e+005 +# -Range: 0-300 + +# 1-Hexanamine, C6H13NH2 + + 3.0000 C2H5NH2 = C6H13NH2 + 2.0000 NH3 + -llnl_gamma 3.0 + log_k +12.3189 + -delta_h +46.320 kcal/mol + -analytic 2.7655e+000 2.2270e-003 3.0793e+003 -5.7977e-001 4.8049e+001 +# -Range: 0-300 + +# 1-Hexanol, C6H13OH + + 3.0000 C2H5OH = C6H13OH + 2.0000 H2O + -llnl_gamma 3.0 + log_k +13.8358 + -delta_h +92.690 kcal/mol + -analytic 1.2093e+001 -8.5858e-004 4.0578e+003 -4.6909e+000 6.3315e+001 +# -Range: 0-300 + +# 1-Hexene, C6H12 + + 3.0000 C2H4 = C6H12 + -llnl_gamma 3.0 + log_k +24.9076 + -delta_h +17.025 kcal/mol + -analytic -1.8354e+001 -1.1761e-002 1.0127e+004 5.8975e+000 -1.5953e+005 +# -Range: 0-300 + +# 1-Hexyne, C6H10 + + 3.0000 C2H2 + 2.0000 H2O = C6H10 + 1.0000 O2 + -llnl_gamma 3.0 + log_k -639.9392 + -delta_h -22.34 kcal/mol + -analytic 2.6448e+001 -2.4295e-003 -3.8892e+003 -1.0837e+001 2.0944e+005 +# -Range: 0-300 + +# 1-Octanamine, C8H17NH2 + + 4.0000 C2H5NH2 = C8H17NH2 + 3.0000 NH3 + -llnl_gamma 3.0 + log_k +18.6103 + -delta_h +57.660 kcal/mol + -analytic 9.9090e+000 3.5563e-003 4.4097e+003 -2.8869e+000 6.8807e+001 +# -Range: 0-300 + +# 1-Octanol, C8H12OH +# + 4.0000 C2H5OH = C8H12OH + 3.0000 H2O +# does not balance +# -llnl_gamma 3.0 +# log_k +19.7862 +# -delta_h +103.060 kcal/mol +# -analytic -1.0628e+001 -4.8545e-003 7.2441e+003 3.0590e+000 1.1304e+002 +# -Range: 0-300 + +# 1-Octene, C8H16 + + 4.0000 C2H4 = C8H16 + -llnl_gamma 3.0 + log_k +35.9760 + -delta_h +28.120 kcal/mol + -analytic -3.3408e+001 -1.8810e-002 1.5052e+004 1.1026e+001 -2.4723e+005 +# -Range: 0-300 + +# 1-Octyne, C8H14 + + 4.0000 C2H2 + 3.0000 H2O = C8H14 + 1.5000 O2 + -llnl_gamma 3.0 + log_k -857.5439 + -delta_h -11.33 kcal/mol + -analytic 4.5356e+001 -2.9242e-003 -6.8742e+003 -1.8272e+001 3.3648e+005 +# -Range: 0-300 + +# 1-Pentanamine, C5H11NH2 + + 2.5000 C2H5NH2 = C5H11NH2 + 1.5000 NH3 + -llnl_gamma 3.0 + log_k +9.1805 + -delta_h +40.650 kcal/mol + -analytic 8.4037e+000 2.7132e-003 1.9292e+003 -2.7349e+000 2.3844e+004 +# -Range: 0-300 + +# 1-Pentanol, C5H11OH + + 2.5000 C2H5OH = C5H11OH + 1.5000 H2O + -llnl_gamma 3.0 + log_k +11.1245 + -delta_h +87.730 kcal/mol + -analytic -9.8673e-001 -2.4789e-003 3.8322e+003 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +# 1-Pentene, C5H10 + + 2.5000 C2H4 = C5H10 + -llnl_gamma 3.0 + log_k +19.1718 + -delta_h +11.200 kcal/mol + -analytic -5.8469e+001 -1.4970e-002 1.0267e+004 2.0489e+001 -2.6977e+005 +# -Range: 0-300 + +# 1-Pentyne, C5H8 + + 2.5000 C2H2 + 1.5000 H2O = C5H8 + 0.7500 O2 + -llnl_gamma 3.0 + log_k -531.1075 + -delta_h -27.8 kcal/mol + -analytic 5.0924e+000 -3.9604e-003 -1.7557e+003 -2.7988e+000 1.1194e+005 +# -Range: 0-300 + +# 1-Propanamine, C3H7NH2 + + 1.5000 C2H5NH2 = C3H7NH2 + 0.5000 NH3 + -llnl_gamma 3.0 + log_k +4.1279 + -delta_h +30.680 kcal/mol + -analytic 2.8174e+000 8.5281e-004 9.7545e+002 -8.9491e-001 1.5220e+001 +# -Range: 0-300 + +# 1-Propanol, C3H7OH + + 1.5000 C2H5OH = C3H7OH + 0.5000 H2O + -llnl_gamma 3.0 + log_k +3.8548 + -delta_h +75.320 kcal/mol + -analytic -2.8360e+000 -1.0577e-003 1.4368e+003 8.8413e-001 2.2421e+001 +# -Range: 0-300 + +# 1-Propene, C3H6 + + 1.5000 C2H4 = C3H6 + -llnl_gamma 3.0 + log_k +8.2573 + -delta_h +0.290 kcal/mol + -analytic 1.1038e+001 -3.4869e-004 2.3006e+003 -4.2007e+000 3.5895e+001 +# -Range: 0-300 + +# 1-Propyne, C3H4 + + 1.5000 C2H2 + 0.5000 H2O = C3H4 + 0.2500 O2 + -llnl_gamma 3.0 + log_k -313.6201 + -delta_h -38.97 kcal/mol + -analytic 2.4860e-002 -1.5316e-003 4.1336e+002 -3.4011e-001 3.0624e+004 +# -Range: 0-300 + +# # 2-Butanone, C4H8O CH3C(O)CH2CH3 +# + 4.0000 CH3COCH3 = C4H8O + 0.5000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -1200.9839 +# -delta_h +67.880 kcal/mol +# -analytic -2.1942e+001 9.8502e-004 -9.1936e+003 6.9213e+000 1.6006e+005 +# -Range: 0-300 + +# 2-Heptanone, C7H14O correct formula +# + 7.0000 CH3COCH3 = C7H14O + 2.0000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -2179.4136 +# -delta_h +84.890 kcal/mol +# -analytic -1.8734e+002 -6.9923e-003 -3.0077e+004 6.2205e+001 -4.6928e+002 +# -Range: 0-300 + +# 2-Hexanone, C6H12O +# + 6.0000 CH3COCH3 = C6H12O + 1.5000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -1853.3802 +# -delta_h +79.220 kcal/mol +# -analytic 3.3773e+002 5.9197e-002 -5.0406e+004 -1.2439e+002 1.7107e+006 +# -Range: 0-300 + +# 2-Hydroxybutanoate, C4H7O3- + + 1.0000 C3H7COOH + 0.5000 O2 = C4H7O3- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.8116 + -delta_h +169.810 kcal/mol + -analytic -5.4902e+001 -2.9840e-002 9.1382e+003 2.2664e+001 1.4261e+002 +# -Range: 0-300 + +# 2-Hydroxybutanoic, C4H8O3 + + 1.0000 C3H7COOH + 0.5000 O2 = C4H8O3 + -llnl_gamma 3.0 + log_k -332.1774 + -delta_h +169.670 kcal/mol + -analytic -3.0810e+001 -8.1378e-003 1.0507e+004 1.0709e+001 -1.5474e+005 +# -Range: 0-300 + +# 2-Hydroxydecanoate, C10H19O3- + + 5.0000 CH3COOH = C10H19O3- + 3.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7383 + -delta_h +203.930 kcal/mol + -analytic -2.8008e+002 -1.9653e-002 -6.9199e+004 9.7024e+001 -1.0797e+003 +# -Range: 0-300 + +# 2-Hydroxydecanoic, C10H20O3 + + 5.0000 CH3COOH = C10H20O3 + 3.5000 O2 + -llnl_gamma 3.0 + log_k -984.2221 + -delta_h +203.690 kcal/mol + -analytic -3.2602e+002 -2.4822e-002 -6.7352e+004 1.1523e+002 -1.0509e+003 +# -Range: 0-300 + +# 2-Hydroxyheptanoate, C7H13O3- + + 3.5000 CH3COOH = C7H13O3- + 2.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7383 + -delta_h +186.900 kcal/mol + -analytic -2.0491e+002 -2.6664e-002 -3.9557e+004 7.2979e+001 -6.1720e+002 +# -Range: 0-300 + +# 2-Hydroxyheptanoic, C7H14O3 + + 3.5000 CH3COOH = C7H14O3 + 2.0000 O2 + -llnl_gamma 3.0 + log_k -658.2107 + -delta_h +186.680 kcal/mol + -analytic -1.9142e+002 -1.4836e-002 -3.9307e+004 6.7281e+001 -6.1330e+002 +# -Range: 0-300 + +# 2-Hydroxyhexanoate, C6H11O3- + + 3.0000 CH3COOH = C6H11O3- + 1.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7384 + -delta_h +181.240 kcal/mol + -analytic -1.7865e+002 -2.8722e-002 -2.9711e+004 6.4493e+001 -4.6357e+002 +# -Range: 0-300 + +# 2-Hydroxyhexanoic, C6H12O3 + + 3.0000 CH3COOH = C6H12O3 + 1.5000 O2 + -llnl_gamma 3.0 + log_k -549.5329 + -delta_h +181.010 kcal/mol + -analytic 4.5831e+000 5.4145e-003 -3.9948e+004 -1.4677e+000 6.9991e+005 +# -Range: 0-300 + +# 2-Hydroxynonanoate, C9H17O3- + + 4.5000 CH3COOH = C9H17O3- + 3.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7383 + -delta_h +198.250 kcal/mol + -analytic -2.5572e+002 -2.2155e-002 -5.9298e+004 8.9284e+001 -9.2521e+002 +# -Range: 0-300 + +# 2-Hydroxynonanoic, C9H18O3 + + 4.5000 CH3COOH = C9H18O3 + 3.0000 O2 + -llnl_gamma 3.0 + log_k -875.5516 + -delta_h +198.020 kcal/mol + -analytic -1.1226e+002 -3.7272e-003 -6.9576e+004 4.0711e+001 8.3790e+005 +# -Range: 0-300 + +# 2-Hydroxyoctanoate, C8H15O3- + + 4.0000 CH3COOH = C8H15O3- + 2.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7383 + -delta_h +192.570 kcal/mol + -analytic 6.7477e+001 1.2723e-002 -6.7802e+004 -2.4249e+001 1.1992e+006 +# -Range: 0-300 + +# 2-Hydroxyoctanoic, C8H16O3 + + 4.0000 CH3COOH = C8H16O3 + 2.5000 O2 + -llnl_gamma 3.0 + log_k -766.8885 + -delta_h +192.350 kcal/mol + -analytic 1.8003e+002 3.4449e-002 -7.4099e+004 -6.4322e+001 1.6435e+006 +# -Range: 0-300 + +# 2-Hydroxypentanoate, C5H9O3- + + 1.0000 C4H9COOH + 0.5000 O2 = C5H9O3- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.5918 + -delta_h +175.770 kcal/mol + -analytic -3.4964e+001 -2.4619e-002 8.6213e+003 1.4743e+001 1.3454e+002 +# -Range: 0-300 + +# 2-Hydroxypentanoic, C5H10O3 + + 1.0000 C4H9COOH + 0.5000 O2 = C5H10O3 + -llnl_gamma 3.0 + log_k -440.8552 + -delta_h +175.340 kcal/mol + -analytic -4.8323e+001 -1.0534e-002 1.1616e+004 1.6913e+001 -2.3478e+005 +# -Range: 0-300 + +# 2-Octanone, C8H16O +# + 8.0000 CH3COCH3 = C8H16O + 2.5000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -2505.4468 +# -delta_h +90.560 kcal/mol +# -analytic 3.9776e+002 7.5718e-002 -7.4592e+004 -1.4798e+002 2.2610e+006 +# -Range: 0-300 + +# 2-Pentanone, C5H10O +# + 5.0000 CH3COCH3 = C5H10O + 1.0000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -1527.6549 +# -delta_h +73.460 kcal/mol +# -analytic 2.2603e+002 3.9343e-002 -3.3782e+004 -8.3253e+001 1.1722e+006 +# -Range: 0-300 + +# Acetaldehyde, CH3CHO + + 1.0000 CH3COOH = CH3CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -188.3673 + -delta_h +50.380 kcal/mol + -analytic 2.3139e+001 9.8759e-003 -1.4924e+004 -9.4191e+000 8.0783e+004 +# -Range: 0-300 + +# Acetamide, CH3CONH2 + + 1.0000 NH3 + 1.0000 CH3COOH = CH3CONH2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k +4.6947 + -delta_h +77.290 kcal/mol + -analytic 2.4852e+001 5.3426e-003 1.3023e+003 -1.0554e+001 2.0315e+001 +# -Range: 0-300 + +# CH3COCH3, CH3COCH3 + + 3.0000 HCO3- + 3.0000 H+ = CH3COCH3 + 4.0000 O2 + -llnl_gamma 3.0 + log_k -291.8554 + -delta_h +61.720 kcal/mol + -analytic -2.5990E+03 -4.4302E-01 -5.7126E+02 9.8637E+02 -1.6901E-01 +# -Range: 0-300 + +# Adipate, C6H8O4-2 + + 3.0000 CH3COOH = C6H8O4-2 + 2.0000 H+ + 1.0000 H2O + 0.5000 O2 + -llnl_gamma 4.0 + log_k -9.8223 + -delta_h +227.780 kcal/mol + -analytic -1.6044e+002 -7.4583e-002 -9.1669e+003 6.5454e+001 -1.4299e+002 +# -Range: 0-300 + +# Adipic_acid, C6H10O4 + + 3.0000 CH3COOH = C6H10O4 + 1.0000 H2O + 0.5000 O2 + -llnl_gamma 3.0 + log_k -467.5962 + -delta_h +229.750 kcal/mol + -analytic -4.7527e+001 -1.3717e-002 -1.0191e+004 1.7857e+001 -1.5900e+002 +# -Range: 0-300 + +# Alanine, C3H7NO2 + + 1.0000 NH3 + 3.0000 HCO3- + 3.0000 H+ = C3H7NO2 + 1.0000 H2O + 3.0000 O2 + -llnl_gamma 3.0 + log_k -215.2132 + -delta_h +132.130 kcal/mol + -analytic -1.8686E+03 -3.1237E-01 -5.4608E+02 7.0646E+02 -8.7774E-03 +# -Range 0-300 + +# Alanylglycine, C5H10N2O3 + + 2.5000 C2H5NO2 = C5H10N2O3 + 0.7500 O2 + 0.5000 H2O + 0.5000 NH3 + -llnl_gamma 3.0 + log_k -326.317 + -delta_h +186.110 kcal/mol + -analytic 1.4154e+001 1.2917e-002 -2.0305e+004 -5.2689e+000 6.4481e+005 +# -Range: 0-300 + +# Asparagine, C4H8N2O3 + + 2.0000 C2H5NO2 = C4H8N2O3 + 1.0000 H2O + -llnl_gamma 3.0 + log_k +5.9386 + -delta_h +186.660 kcal/mol + -analytic -1.7915e+001 8.7354e-004 2.1119e+003 6.1432e+000 1.1658e+005 +# -Range: 0-300 + +# Aspartic_acid, C4H7NO4 + + 2.0000 C2H5NO2 = C4H7NO4 + 1.0000 NH3 + -llnl_gamma 3.0 + log_k +1.1340 + -delta_h +226.370 kcal/mol + -analytic -1.6456e+001 1.7980e-003 2.4086e+002 6.0721e+000 1.0866e+005 +# -Range: 0-300 + +# Azelaic_acid, C9H16O4 + + 4.5000 CH3COOH = C9H16O4 + 2.0000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -795.8139 + -delta_h +240.700 kcal/mol + -analytic 2.0346e+002 2.5843e-002 -6.2187e+004 -7.1175e+001 1.4838e+006 +# -Range: 0-300 + +# Azelate, C9H14O4-2 + + 4.5000 CH3COOH = C9H14O4-2 + 2.0000 H+ + 2.0000 O2 + 1.0000 H2O + -llnl_gamma 4.0 + log_k -9.9176 + -delta_h +241.660 kcal/mol + -analytic -2.5031e+002 -7.0995e-002 -3.9050e+004 9.5249e+001 -6.0927e+002 +# -Range: 0-300 + +# Ba(Ala)+, Ba(C3H6NO2)+ + + 1.0000 Ba+2 + 1.0000 C3H7NO2 = Ba(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -9.3949 + -delta_h +243.703 kcal/mol + -analytic -1.9975e+001 5.8683e-003 -3.7242e+003 7.5785e+000 2.2969e+005 +# -Range: 0-300 + +# Ba(Ala)2, Ba(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Ba+2 = Ba(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -19.3096 + -delta_h +359.051 kcal/mol + -analytic 1.0973e+002 1.7563e-002 -2.0507e+004 -3.3504e+001 1.5490e+006 +# -Range: 0-300 + +# Ba(But)+, Ba(CH3(CH2)2CO2)+ + + 1.0000 C3H7COOH + 1.0000 Ba+2 = Ba(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8378 + -delta_h +253.285 kcal/mol + -analytic -1.6992e+001 3.8062e-003 -1.7104e+003 5.2858e+000 3.2839e+005 +# -Range: 0-300 + +# Ba(But)2, Ba(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Ba+2 = Ba(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.9857 + -delta_h +378.066 kcal/mol + -analytic -2.9726e+000 1.9119e-003 -9.5963e+003 3.7172e+000 1.3721e+006 +# -Range: 0-300 + +# Ba(For)+, Ba(CHO2)+ + + 1.0000 HCOOH + 1.0000 Ba+2 = Ba(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3727 + -delta_h +228.918 kcal/mol + -analytic 8.0004e-001 1.5487e-003 -2.7467e+002 -1.0939e+000 -4.2863e+000 +# -Range: 0-300 + +# Ba(For)2, Ba(CHO2)2 + + 2.0000 HCOOH + 1.0000 Ba+2 = Ba(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.296 + -delta_h +329.933 kcal/mol + -analytic 3.4358e+001 -2.1439e-003 -4.0534e+003 -1.1596e+001 2.9161e+005 +# -Range: 0-300 + +# Ba(Gly)+, Ba(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Ba+2 = Ba(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.2881 + -delta_h +235.808 kcal/mol + -analytic -4.3238e+000 8.7896e-003 -3.1933e+003 1.1733e+000 1.0974e+005 +# -Range: 0-300 + +# Ba(Gly)2, Ba(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Ba+2 = Ba(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -17.1868 + -delta_h +343.302 kcal/mol + -analytic 3.6958e+001 8.4550e-003 -1.2694e+004 -9.4136e+000 8.1935e+005 +# -Range: 0-300 + +# Ba(Glyc)+, Ba(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Ba+2 = Ba(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.8338 + -delta_h +282.924 kcal/mol + -analytic -1.6504e+001 4.4210e-004 -4.2741e+002 5.3311e+000 1.5913e+005 +# -Range: 0-300 + +# Ba(Glyc)2, Ba(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Ba+2 = Ba(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.9674 + -delta_h +436.833 kcal/mol + -analytic 5.7805e+000 -1.9337e-003 -5.5632e+003 -3.9310e-001 7.5344e+005 +# -Range: 0-300 + +# Ba(Lac)+, Ba(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Ba+2 = Ba(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.223 + -delta_h +291.416 kcal/mol + -analytic -1.3618e+001 2.4575e-003 -1.0433e+003 4.2488e+000 2.3666e+005 +# -Range: 0-300 + +# Ba(Lac)2, Ba(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Ba+2 = Ba(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.6762 + -delta_h +453.654 kcal/mol + -analytic 1.1971e+001 8.0125e-004 -7.9857e+003 -1.7124e+000 1.0808e+006 +# -Range: 0-300 + +# Ba(Pent)+, Ba(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Ba+2 = Ba(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.0673 + -delta_h +259.492 kcal/mol + -analytic -3.4714e+001 4.4831e-003 -2.0568e+003 1.1920e+001 5.1000e+005 +# -Range: 0-300 + +# Ba(Pent)2, Ba(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Ba+2 = Ba(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.4241 + -delta_h +389.909 kcal/mol + -analytic -3.2583e+001 3.5113e-003 -1.2204e+004 1.6052e+001 1.9881e+006 +# -Range: 0-300 + +# Ba(Prop)+, Ba(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Ba+2 = Ba(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.7462 + -delta_h +248.190 kcal/mol + -analytic -5.3032e+000 4.7638e-003 -2.1690e+003 1.1454e+000 3.1960e+005 +# -Range: 0-300 + +# Ba(Prop)2, Ba(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Ba+2 = Ba(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.823 + -delta_h +368.336 kcal/mol + -analytic -1.3636e+001 2.7509e-004 -7.6760e+003 6.8362e+000 1.1194e+006 +# -Range: 0-300 + +# Benzene, C6H6 + + 6.0000 HCO3- + 6.0000 H+ = C6H6 + 3.0000 H2O + 7.5 O2 + -llnl_gamma 3.0 + log_k -537.502 + -delta_h -12.23 kcal/mol + -analytic -4.7749E+03 -8.0212E-01 -6.4755E+02 1.8097E+03 -7.4941E-01 +# -Range: 0-300 + +# Benzoate, C7H5O2- + + 3.5000 CH3COOH = C7H5O2- + 4.0000 H2O + 1.0000 H+ + 0.5000 O2 + -llnl_gamma 6.0 + log_k -4.2001 + -delta_h +84.990 kcal/mol + -analytic -1.6676e+002 -3.8444e-002 -5.4403e+003 6.2663e+001 -8.4843e+001 +# -Range: 0-300 + +# Benzoic_acid, C7H6O2 + + 3.5000 CH3COOH = C7H6O2 + 4.0000 H2O + 0.5000 O2 + -llnl_gamma 3.0 + log_k -534.1773 + -delta_h +85.070 kcal/mol + -analytic 1.5144e+001 3.5834e-003 -1.3334e+004 -5.4195e+000 4.1964e+005 +# -Range: 0-300 + +# Butanal, CH3(CH2)2CHO + + 1.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)2CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -406.1993 + -delta_h +61.070 kcal/mol + -analytic -1.2090e+001 -8.7356e-004 -9.4627e+003 3.4311e+000 -1.4765e+002 +# -Range: 0-300 + +# Butanoate, C3H7COO- + + 1.0000 C3H7COOH = C3H7COO- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8085 + -delta_h +128.630 kcal/mol + -analytic -8.2788e+001 -2.9877e-002 1.7558e+003 3.2727e+001 2.7421e+001 +# -Range: 0-300 + +# Butanoic_acid, C3H7COOH + + 4.0000 HCO3- + 4.0000 H+ = C3H7COOH + 5.0000 O2 + -llnl_gamma 3.0 + log_k -358.9446 + -delta_h +127.950 kcal/mol + -analytic -3.1892E+03 -5.4023E-01 -5.9261E+02 1.2095E+03 -3.5739E-01 +# -Range: 0-300 + +# Ca(Ala)+, Ca(C3H6NO2)+ + + 1.0000 Ca+2 + 1.0000 C3H7NO2 = Ca(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -9.1245 + -delta_h +247.083 kcal/mol + -analytic 1.6971e+001 9.5706e-003 -6.1936e+003 -5.4079e+000 4.6397e+005 +# -Range: 0-300 + +# Ca(Ala)2, Ca(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Ca+2 = Ca(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -18.8192 + -delta_h +364.714 kcal/mol + -analytic 2.3029e+001 8.5155e-003 -1.5061e+004 -3.5999e+000 1.3386e+006 +# -Range: 0-300 + +# Ca(But)+, Ca(CH3(CH2)2CO2)+ + + 1.0000 Ca+2 + 1.0000 C3H7COOH = Ca(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.2976 + -delta_h +257.034 kcal/mol + -analytic -2.5048e+001 1.5166e-003 -1.4808e+003 8.3797e+000 4.0411e+005 +# -Range: 0-300 + +# Ca(But)2, Ca(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Ca+2 = Ca(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.9955 + -delta_h +384.411 kcal/mol + -analytic 2.0646e+000 5.8047e-003 -9.1382e+003 5.9558e-001 1.4594e+006 +# -Range: 0-300 + +# Ca(For)+, Ca(CHO2)+ + + 1.0000 HCOOH + 1.0000 Ca+2 = Ca(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3229 + -delta_h +231.998 kcal/mol + -analytic 2.9298e+000 9.5453e-004 -6.9686e+002 -1.7506e+000 1.0103e+005 +# -Range: 0-300 + +# Ca(For)2, Ca(CHO2)2 + + 2.0000 HCOOH + 1.0000 Ca+2 = Ca(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2058 + -delta_h +335.050 kcal/mol + -analytic 2.6958e+001 -7.2777e-005 -3.1911e+003 -1.0215e+001 3.4188e+005 +# -Range: 0-300 + +# Ca(Gly)+, Ca(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Ca+2 = Ca(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.4281 + -delta_h +238.629 kcal/mol + -analytic 9.6784e+000 9.2419e-003 -4.5102e+003 -3.5460e+000 2.7110e+005 +# -Range: 0-300 + +# Ca(Gly)2, Ca(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Ca+2 = Ca(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -17.4463 + -delta_h +347.942 kcal/mol + -analytic 4.7335e+001 1.2694e-002 -1.3050e+004 -1.4305e+001 9.4368e+005 +# -Range: 0-300 + +# Ca(Glyc)+, Ca(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Ca+2 = Ca(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1836 + -delta_h +285.318 kcal/mol + -analytic -6.6096e+000 1.5353e-003 -1.1777e+003 2.0325e+000 2.5764e+005 +# -Range: 0-300 + +# Ca(Glyc)2, Ca(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Ca+2 = Ca(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.777 + -delta_h +441.481 kcal/mol + -analytic 1.5520e+001 2.3781e-003 -5.6732e+003 -4.6723e+000 8.5347e+005 +# -Range: 0-300 + +# Ca(Lac)+, Ca(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Ca+2 = Ca(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.4431 + -delta_h +294.436 kcal/mol + -analytic -1.3975e+001 1.7379e-003 -1.2135e+003 4.6597e+000 3.1702e+005 +# -Range: 0-300 + +# Ca(Lac)2, Ca(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Ca+2 = Ca(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2461 + -delta_h +459.217 kcal/mol + -analytic -1.6205e+001 -2.3672e-004 -5.8180e+003 7.5258e+000 1.0619e+006 +# -Range: 0-300 + +# Ca(Pent)+, Ca(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Ca+2 = Ca(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.5674 + -delta_h +263.187 kcal/mol + -analytic -3.1543e+001 3.4804e-003 -2.5576e+003 1.1076e+001 6.3392e+005 +# -Range: 0-300 + +# Ca(Pent)2, Ca(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Ca+2 = Ca(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.5042 + -delta_h +396.159 kcal/mol + -analytic -3.4318e+001 6.3122e-003 -1.1437e+004 1.5421e+001 2.0603e+006 +# -Range: 0-300 + +# Ca(Prop)+, Ca(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Ca+2 = Ca(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.2163 + -delta_h +251.925 kcal/mol + -analytic -1.1303e+001 2.9020e-003 -2.0209e+003 3.4533e+000 3.9745e+005 +# -Range: 0-300 + +# Ca(Prop)2, Ca(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Ca+2 = Ca(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.8533 + -delta_h +374.653 kcal/mol + -analytic -2.1746e+001 2.3077e-003 -6.4906e+003 8.4496e+000 1.1644e+006 +# -Range: 0-300 + +# Cd(Ala)+, Cd(C3H6NO2)+ + + 1.0000 Cd+2 + 1.0000 C3H7NO2 = Cd(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.3348 + -delta_h +141.016 kcal/mol + -analytic -1.0583e+001 3.9676e-003 -4.0210e+003 5.0485e+000 4.5101e+005 +# -Range: 0-300 + +# Cd(Ala)2, Cd(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Cd+2 = Cd(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -11.8894 + -delta_h +263.420 kcal/mol + -analytic 2.5164e+001 8.5032e-003 -1.3671e+004 -4.0957e+000 1.4600e+006 +# -Range: 0-300 + +# Cd(But)+, Cd(CH3(CH2)2CO2)+ + + 1.0000 Cd+2 + 1.0000 C3H7COOH = Cd(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.2875 + -delta_h +147.174 kcal/mol + -analytic -2.4575e+001 -8.5197e-006 -1.6709e+003 8.7040e+000 4.7765e+005 +# -Range: 0-300 + +# Cd(But)2, Cd(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Cd+2 = Cd(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.976 + -delta_h +276.419 kcal/mol + -analytic -5.3701e+000 4.5291e-003 -8.6471e+003 3.5125e+000 1.5458e+006 +# -Range: 0-300 + +# Cd(For)+, Cd(CHO2)+ + + 1.0000 HCOOH + 1.0000 Cd+2 = Cd(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.9131 + -delta_h +121.320 kcal/mol + -analytic -5.5574e-001 -1.0359e-003 -8.1506e+002 -3.4199e-002 1.5786e+005 +# -Range: 0-300 + +# Cd(For)2, Cd(CHO2)2 + + 2.0000 HCOOH + 1.0000 Cd+2 = Cd(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.6658 + -delta_h +226.403 kcal/mol + -analytic 2.2826e+000 -3.7353e-003 -1.8618e+003 -1.1085e+000 3.7009e+005 +# -Range: 0-300 + +# Cd(Gly)+, Cd(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Cd+2 = Cd(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.0885 + -delta_h +132.088 kcal/mol + -analytic -1.0697e+001 4.7244e-003 -2.8241e+003 4.2651e+000 2.7816e+005 +# -Range: 0-300 + +# Cd(Gly)2, Cd(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Cd+2 = Cd(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -11.1564 + -delta_h +246.607 kcal/mol + -analytic 1.7236e+001 8.4272e-003 -9.8265e+003 -3.4936e+000 9.5253e+005 +# -Range: 0-300 + +# Cd(Glyc)+, Cd(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Cd+2 = Cd(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.9637 + -delta_h +174.381 kcal/mol + -analytic -2.7570e+000 5.5464e-004 -1.7718e+003 1.1165e+000 3.3942e+005 +# -Range: 0-300 + +# Cd(Glyc)2, Cd(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Cd+2 = Cd(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.3775 + -delta_h +331.279 kcal/mol + -analytic 1.7413e+001 2.4215e-003 -6.1858e+003 -5.1146e+000 9.6988e+005 +# -Range: 0-300 + +# Cd(Lac)+, Cd(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Cd+2 = Cd(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1631 + -delta_h +183.519 kcal/mol + -analytic -1.3237e+001 2.9922e-004 -1.6309e+003 4.8863e+000 3.8920e+005 +# -Range: 0-300 + +# Cd(Lac)2, Cd(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Cd+2 = Cd(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.736 + -delta_h +349.085 kcal/mol + -analytic -1.7558e+001 -6.8972e-004 -6.1408e+003 8.2844e+000 1.1691e+006 +# -Range: 0-300 + +# Cd(Pent)+, Cd(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Cd+2 = Cd(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.237 + -delta_h +153.764 kcal/mol + -analytic -1.4232e+001 4.3507e-003 -3.5842e+003 5.3294e+000 7.6047e+005 +# -Range: 0-300 + +# Cd(Pent)2, Cd(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Cd+2 = Cd(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.0742 + -delta_h +288.726 kcal/mol + -analytic -3.1302e+001 6.5168e-003 -1.1405e+004 1.4573e+001 2.1801e+006 +# -Range: 0-300 + +# Cd(Prop)+, Cd(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Cd+2 = Cd(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0068 + -delta_h +142.338 kcal/mol + -analytic -1.1700e+001 1.3228e-003 -2.0826e+003 4.0674e+000 4.6555e+005 +# -Range: 0-300 + +# Cd(Prop)2, Cd(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Cd+2 = Cd(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.5531 + -delta_h +267.043 kcal/mol + -analytic -2.7887e+001 1.1740e-003 -6.0022e+003 1.0916e+001 1.2569e+006 +# -Range: 0-300 + +# Co(Ala)+, Co(C3H6NO2)+ + + 1.0000 Co+2 + 1.0000 C3H7NO2 = Co(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.6449 + -delta_h +136.245 kcal/mol + -analytic -6.6326e+000 4.2270e-003 -4.1512e+003 3.5761e+000 4.2801e+005 +# -Range: 0-300 + +# Co(Ala)2, Co(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Co+2 = Co(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.3196 + -delta_h +259.272 kcal/mol + -analytic 3.7901e+001 1.0752e-002 -1.3519e+004 -9.4658e+000 1.3658e+006 +# -Range: 0-300 + +# Co(But)+, Co(CH3(CH2)2CO2)+ + + 1.0000 Co+2 + 1.0000 C3H7COOH = Co(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0977 + -delta_h +144.234 kcal/mol + -analytic -1.2926e+001 1.1374e-003 -1.9544e+003 4.2567e+000 4.9139e+005 +# -Range: 0-300 + +# Co(But)2, Co(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Co+2 = Co(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.806 + -delta_h +274.655 kcal/mol + -analytic -1.7789e+001 3.3292e-003 -6.6509e+003 6.8084e+000 1.3765e+006 +# -Range: 0-300 + +# Co(For)+, Co(CHO2)+ + + 1.0000 HCOOH + 1.0000 Co+2 = Co(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8934 + -delta_h +118.148 kcal/mol + -analytic 3.4604e+000 -7.0163e-004 -6.4686e+002 -1.8241e+000 1.3725e+005 +# -Range: 0-300 + +# Co(For)2, Co(CHO2)2 + + 2.0000 HCOOH + 1.0000 Co+2 = Co(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.4259 + -delta_h +223.371 kcal/mol + -analytic 4.6480e+000 -2.8123e-003 -9.5823e+002 -3.1486e+000 2.4710e+005 +# -Range: 0-300 + +# Co(Gly)+, Co(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Co+2 = Co(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.7081 + -delta_h +129.082 kcal/mol + -analytic -6.1033e+000 4.7861e-003 -2.7304e+003 2.4628e+000 2.7041e+005 +# -Range: 0-300 + +# Co(Gly)2, Co(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Co+2 = Co(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.4666 + -delta_h +243.427 kcal/mol + -analytic 3.7958e+001 1.1767e-002 -9.8791e+003 -1.1599e+001 8.8179e+005 +# -Range: 0-300 + +# Co(Glyc)+, Co(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Co+2 = Co(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8538 + -delta_h +171.331 kcal/mol + -analytic -5.3556e+000 -1.8875e-004 -1.2450e+003 1.7558e+000 3.0214e+005 +# -Range: 0-300 + +# Co(Glyc)2, Co(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Co+2 = Co(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.1774 + -delta_h +329.556 kcal/mol + -analytic 2.1760e+000 8.7672e-004 -4.0049e+003 -8.2381e-001 7.8900e+005 +# -Range: 0-300 + +# Co(Lac)+, Co(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Co+2 = Co(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5032 + -delta_h +179.856 kcal/mol + -analytic -8.0185e+000 4.8796e-004 -1.7264e+003 2.7704e+000 3.8387e+005 +# -Range: 0-300 + +# Co(Lac)2, Co(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Co+2 = Co(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2359 + -delta_h +346.408 kcal/mol + -analytic 2.9324e+000 2.8527e-003 -6.1528e+003 -3.0383e-001 1.1020e+006 +# -Range: 0-300 + +# Co(Pent)+, Co(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Co+2 = Co(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.1571 + -delta_h +150.673 kcal/mol + -analytic -2.2797e+001 2.4832e-003 -2.8121e+003 8.2127e+000 7.1396e+005 +# -Range: 0-300 + +# Co(Pent)2, Co(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Co+2 = Co(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.924 + -delta_h +286.935 kcal/mol + -analytic -3.2956e+001 6.8817e-003 -1.0002e+004 1.3976e+001 2.0436e+006 +# -Range: 0-300 + +# Co(Prop)+, Co(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Co+2 = Co(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.5866 + -delta_h +138.347 kcal/mol + -analytic -5.0563e+000 1.9295e-003 -2.2644e+003 1.3628e+000 4.5635e+005 +# -Range: 0-300 + +# Co(Prop)2, Co(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Co+2 = Co(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.6929 + -delta_h +263.492 kcal/mol + -analytic -1.4853e+001 3.7021e-003 -5.7739e+003 4.9977e+000 1.1637e+006 +# -Range: 0-300 + +# Cu(Ala)+, Cu(C3H6NO2)+ + + 1.0000 Cu+2 + 1.0000 C3H7NO2 = Cu(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8545 + -delta_h +109.970 kcal/mol + -analytic -1.1698e+001 4.4099e-003 -2.4550e+003 5.1251e+000 3.6414e+005 +# -Range: 0-300 + +# Cu(Ala)2, Cu(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Cu+2 = Cu(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3297 + -delta_h +237.360 kcal/mol + -analytic -1.2813e+001 3.4309e-003 -8.8197e+003 9.0075e+000 1.2248e+006 +# -Range: 0-300 + +# Cu(But)+, Cu(CH3(CH2)2CO2)+ + + 1.0000 Cu+2 + 1.0000 C3H7COOH = Cu(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.6982 + -delta_h +114.768 kcal/mol + -analytic 1.9946e+000 3.2893e-003 -2.6114e+003 -1.1028e+000 5.1836e+005 +# -Range: 0-300 + +# Cu(But)2, Cu(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Cu+2 = Cu(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.0656 + -delta_h +245.176 kcal/mol + -analytic -2.8831e+001 1.5210e-003 -6.1416e+003 1.1151e+001 1.3647e+006 +# -Range: 0-300 + +# Cu(For)+, CuCHO2+ + + 1.0000 HCOOH + 1.0000 Cu+2 = CuCHO2+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.7731 + -delta_h +88.300 kcal/mol + -analytic 1.8727e+000 -1.0020e-003 -5.0154e+002 -1.1966e+000 1.1576e+005 +# -Range: 0-300 + +# Cu(For)2, Cu(CHO2)2 + + 2.0000 HCOOH + 1.0000 Cu+2 = Cu(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.206 + -delta_h +193.183 kcal/mol + -analytic 7.4586e+000 -2.6644e-003 -1.3786e+003 -3.7935e+000 2.8017e+005 +# -Range: 0-300 + +# Cu(Gly)+, Cu(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Cu+2 = Cu(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.208 + -delta_h +102.408 kcal/mol + -analytic -1.2098e+001 4.5923e-003 -1.3603e+003 4.7714e+000 2.0346e+005 +# -Range: 0-300 + +# Cu(Gly)2, Cu(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Cu+2 = Cu(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.7266 + -delta_h +221.770 kcal/mol + -analytic -6.9393e+000 5.1196e-003 -5.7575e+003 5.0366e+000 7.6022e+005 +# -Range: 0-300 + +# Cu(Glyc)+, Cu(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Cu+2 = Cu(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -0.9434 + -delta_h +142.561 kcal/mol + -analytic -8.4029e+000 -5.9451e-004 -7.5383e+002 2.8746e+000 2.7225e+005 +# -Range: 0-300 + +# Cu(Glyc)2, Cu(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Cu+2 = Cu(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.0075 + -delta_h +300.664 kcal/mol + -analytic -9.6849e+000 -1.0687e-003 -3.3286e+003 3.8217e+000 7.7552e+005 +# -Range: 0-300 + +# Cu(Lac)+, Cu(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Cu+2 = Cu(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.3033 + -delta_h +151.481 kcal/mol + -analytic -1.1811e+001 3.4701e-005 -1.0895e+003 4.1370e+000 3.4922e+005 +# -Range: 0-300 + +# Cu(Lac)2, Cu(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Cu+2 = Cu(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.5756 + -delta_h +318.184 kcal/mol + -analytic -9.7842e+000 7.7321e-004 -5.2869e+003 4.6546e+000 1.0864e+006 +# -Range: 0-300 + +# Cu(Pent)+, Cu(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Cu+2 = Cu(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.7473 + -delta_h +121.221 kcal/mol + -analytic -1.5283e+001 3.6782e-003 -3.0281e+003 5.4906e+000 7.1403e+005 +# -Range: 0-300 + +# Cu(Pent)2, Cu(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Cu+2 = Cu(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.1741 + -delta_h +257.470 kcal/mol + -analytic -2.9542e+001 7.1204e-003 -1.0296e+004 1.3112e+001 2.0784e+006 +# -Range: 0-300 + +# Cu(Prop)+, Cu(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Cu+2 = Cu(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.6762 + -delta_h +109.577 kcal/mol + -analytic -1.3220e+001 7.8363e-004 -1.4925e+003 4.3301e+000 4.1063e+005 +# -Range: 0-300 + +# Cu(Prop)2, Cu(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Cu+2 = Cu(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.0326 + -delta_h +235.268 kcal/mol + -analytic -1.0718e+001 3.9487e-003 -5.8699e+003 3.9089e+000 1.2053e+006 +# -Range: 0-300 + +# Decanal, CH3(CH2)8CHO + + 4.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)8CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -1058.134 + -delta_h +95.290 kcal/mol + -analytic -7.6767e+001 -2.9579e-002 4.2940e+003 2.8063e+001 6.7027e+001 +# -Range: 0-300 + +# Decanoate, C10H19O2- + + 5.0000 CH3COOH = C10H19O2- + 4.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.9185 + -delta_h +162.700 kcal/mol + -analytic -3.1511e+002 -2.1029e-002 -7.6356e+004 1.0982e+002 -1.1914e+003 +# -Range: 0-300 + +# Decanoic_acid, C10H20O2 + + 5.0000 CH3COOH = C10H20O2 + 4.0000 O2 + -llnl_gamma 3.0 + log_k -1010.8207 + -delta_h +162.200 kcal/mol + -analytic 1.9927e+002 4.5966e-002 -1.0812e+005 -7.0739e+001 2.1239e+006 +# -Range: 0-300 + +# Diglycine, C4H8N2O3 + + 2.0000 C2H5NO2 = C4H8N2O3 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -2.5863 + -delta_h +175.640 kcal/mol + -analytic -9.6588e+000 2.9406e-003 -1.1504e+003 3.1397e+000 2.0330e+005 +# -Range: 0-300 + +# Diketopiperazine, C4H6N2O2 + + 2.0000 C2H5NO2 = C4H6N2O2 + 2.0000 H2O + -llnl_gamma 3.0 + log_k -4.7063 + -delta_h +99.300 kcal/mol + -analytic 3.4352e+000 4.6987e-003 -3.2032e+003 -4.8114e-001 2.1265e+005 +# -Range: 0-300 + +# Dodecanoate, C12H23O2- + + 6.0000 CH3COOH = C12H23O2- + 5.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.9185 + -delta_h -174.04 kcal/mol + -analytic 5.7006e+002 1.0646e-001 -1.5130e+005 -2.0765e+002 3.4121e+006 +# -Range: 0-300 + +# Dodecanoic_acid, C12H24O2 + + 6.0000 CH3COOH = C12H24O2 + 5.0000 O2 + -llnl_gamma 3.0 + log_k -1228.1689 + -delta_h +173.540 kcal/mol + -analytic 6.5537e+002 1.1671e-001 -1.5726e+005 -2.3542e+002 3.8794e+006 +# -Range: 0-300 + +# Ethanamine, C2H5NH2 + + 1.0000 NH3 + 2.0000 HCO3- + 2.0000 H+ = C2H5NH2 + 3.0000 O2 + -llnl_gamma 3.0 + log_k -223.647 + -delta_h +23.830 kcal/mol + -analytic -1.9599E+03 -3.3677E-01 -5.4980E+02 7.4290E+02 -4.9475E-02 +# -Range: 0-300 + +# Ethane, C2H6 + + 1.0000 H2O + 2.0000 HCO3- + 2.0000 H+ = C2H6 + 3.5000 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_h +24.650 kcal/mol + -analytic -2.2475E+03 -3.8473E-01 -5.6009E+02 8.5243E+02 -1.2340E-01 +# -Range: 0-300 + +# Ethanol, C2H5OH + + 1.0000 H2O + 2.0000 HCO3- + 2.0000 H+ = C2H5OH + 3.0000 O2 + -llnl_gamma 3.0 + log_k -224.1415 + -delta_h +68.650 kcal/mol + -analytic -1.9805E+03 -3.3932E-01 -5.5095E+02 7.5133E+02 -5.5268E-02 +# -Range: 0-300 + +# Ethyne, C2H2 + + 2.0000 HCO3- + 2.0000 H+ = C2H2 + 1.0000 H2O + 2.5000 O2 + -llnl_gamma 3.0 + log_k -209.3843 + -delta_h -50.7 kcal/mol + -analytic -1.8747E+03 -3.1966E-01 -5.4744E+02 7.1215E+02 -3.1389E-02 +# -Range: 0-300 + +# Ethylacetate, CH3COOCH2CH3 + + 1.0000 C2H4 + 1.0000 CH3COOH = CH3COOCH2CH3 + -llnl_gamma 3.0 + log_k +2.9247 + -delta_h +116.840 kcal/mol + -analytic -1.2558e+001 -3.4591e-003 2.2166e+003 3.6667e+000 3.4592e+001 +# -Range: 0-300 + +# Ethylbenzene, C6H5C2H5 +# + 4.0000 C6H6 + 3.0000 H2O = C6H5C2H5 + 1.5000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -2256.5242 +# -delta_h +2.500 kcal/mol +# -analytic 2.7546e+002 5.0556e-002 -4.5964e+004 -1.0201e+002 8.4857e+005 +# -Range: 0-300 + +# Eu(Ala)+, Eu(C3H6NO2)+ + + 1.0000 Eu+2 + 1.0000 C3H7NO2 = Eu(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -9.2139 + -delta_h +242.060 kcal/mol + -analytic 1.4058e+001 1.0581e-002 -6.6420e+003 -4.0654e+000 5.2699e+005 +# -Range: 0-300 + +# Eu(Ala)2, Eu(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Eu+2 = Eu(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -18.7503 + -delta_h +358.510 kcal/mol + -analytic 1.3352e+001 7.6973e-003 -1.7130e+004 1.7787e+000 1.6606e+006 +# -Range: 0-300 + +# Eu(But)+, Eu(CH3(CH2)2CO2)+ + + 1.0000 Eu+2 + 1.0000 C3H7COOH = Eu(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.538 + -delta_h +251.804 kcal/mol + -analytic -1.5879e+001 3.8795e-003 -2.7555e+003 5.4947e+000 5.2007e+005 +# -Range: 0-300 + +# Eu(But)+2, Eu(CH3(CH2)2CO2)+2 + + 1.0000 Eu+3 + 1.0000 C3H7COOH = Eu(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.048 + -delta_h +276.036 kcal/mol + -analytic -9.7855e+000 1.8979e-003 -2.3175e+003 3.4425e+000 5.7272e+005 +# -Range: 0-300 + +# Eu(But)2, Eu(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Eu+2 = Eu(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.5254 + -delta_h +377.392 kcal/mol + -analytic 1.1271e+001 7.7268e-003 -1.2418e+004 -8.4949e-001 1.8391e+006 +# -Range: 0-300 + +# Eu(But)2+, Eu(CH3(CH2)2CO2)2+ + + 2.0000 C3H7COOH + 1.0000 Eu+3 = Eu(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.876 + -delta_h +405.964 kcal/mol + -analytic -3.4218e+000 7.6886e-003 -6.2895e+003 1.1718e+000 1.2875e+006 +# -Range: 0-300 + +# Eu(For)+, EuCHO2+ + + 1.0000 HCOOH + 1.0000 Eu+2 = EuCHO2+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.353 + -delta_h +227.054 kcal/mol + -analytic -3.3218e+000 9.1062e-004 -1.1082e+003 9.9294e-001 1.7476e+005 +# -Range: 0-300 + +# Eu(For)+2, EuCHO2+2 + + 1.0000 HCOOH + 1.0000 Eu+3 = EuCHO2+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -0.9632 + -delta_h +249.786 kcal/mol + -analytic 1.3475e+000 -5.3304e-004 -7.1045e+002 -7.9702e-001 1.9639e+005 +# -Range: 0-300 + +# Eu(For)2, Eu(CHO2)2 + + 2.0000 HCOOH + 1.0000 Eu+2 = Eu(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.7961 + -delta_h +329.314 kcal/mol + -analytic 2.0204e+001 -4.0598e-004 -5.2985e+003 -5.9131e+000 6.6991e+005 +# -Range: 0-300 + +# Eu(For)2+, Eu(CHO2)2+ + + 2.0000 HCOOH + 1.0000 Eu+3 = Eu(CHO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -2.7158 + -delta_h +354.544 kcal/mol + -analytic 4.1316e+000 -3.0069e-003 -3.8235e+002 -2.6986e+000 1.7945e+005 +# -Range: 0-300 + +# Eu(Gly)+, Eu(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Eu+2 = Eu(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.1283 + -delta_h +234.136 kcal/mol + -analytic -1.3352e+001 7.3561e-003 -3.7321e+003 5.0576e+000 2.7090e+005 +# -Range: 0-300 + +# Eu(Gly)2, Eu(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Eu+2 = Eu(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -16.5066 + -delta_h +342.929 kcal/mol + -analytic 2.6146e+001 1.0368e-002 -1.4175e+004 -4.8232e+000 1.2226e+006 +# -Range: 0-300 + +# Eu(Glyc)+, Eu(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Eu+2 = Eu(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5333 + -delta_h +279.938 kcal/mol + -analytic -1.1341e+001 1.8436e-003 -1.7310e+003 4.1823e+000 3.3141e+005 +# -Range: 0-300 + +# Eu(Glyc)2, Eu(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Eu+2 = Eu(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.757 + -delta_h +433.849 kcal/mol + -analytic 2.6027e+000 1.1080e-003 -7.8729e+003 1.8735e+000 1.1647e+006 +# -Range: 0-300 + +# Eu(Lac)+, Eu(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Eu+2 = Eu(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.9328 + -delta_h +288.803 kcal/mol + -analytic -6.8714e+000 3.8415e-003 -2.4462e+003 2.5210e+000 4.2462e+005 +# -Range: 0-300 + +# Eu(Lac)2, Eu(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Eu+2 = Eu(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.0656 + -delta_h +451.723 kcal/mol + -analytic 1.5690e+000 2.8366e-003 -9.6953e+003 3.0359e+000 1.4716e+006 +# -Range: 0-300 + +# Eu(Pent)+, Eu(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Eu+2 = Eu(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8569 + -delta_h +257.888 kcal/mol + -analytic -1.8827e+001 6.5719e-003 -3.9749e+003 6.8334e+000 7.5209e+005 +# -Range: 0-300 + +# Eu(Pent)+2, Eu(CH3(CH2)3CO2)+2 + + 1.0000 C4H9COOH + 1.0000 Eu+3 = Eu(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.0773 + -delta_h +282.516 kcal/mol + -analytic -3.0633e+001 1.5481e-003 -2.5917e+003 1.1399e+001 7.6469e+005 +# -Range: 0-300 + +# Eu(Pent)2+, Eu(CH3(CH2)3CO2)2+ + + 2.0000 C4H9COOH + 1.0000 Eu+3 = Eu(CH3(CH2)3CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.9441 + -delta_h +418.206 kcal/mol + -analytic -3.7682e+001 1.0658e-002 -8.0528e+003 1.4565e+001 1.8292e+006 +# -Range: 0-300 + +# Eu(Prop)+, Eu(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Eu+2 = Eu(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.3262 + -delta_h +246.872 kcal/mol + -analytic -1.9603e+001 2.7407e-003 -2.2921e+003 6.8757e+000 4.5820e+005 +# -Range: 0-300 + +# Eu(Prop)+2, Eu(CH3CH2CO2)+2 + + 1.0000 C2H5COOH + 1.0000 Eu+3 = Eu(CH3CH2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.0363 + -delta_h +270.831 kcal/mol + -analytic -1.0272e+001 1.5651e-003 -1.9970e+003 3.5396e+000 5.0897e+005 +# -Range: 0-300 + +# Eu(Prop)2, Eu(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Eu+2 = Eu(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.3927 + -delta_h +367.621 kcal/mol + -analytic 4.1333e-001 5.9591e-003 -1.0532e+004 2.3781e+000 1.5907e+006 +# -Range: 0-300 + +# Eu(Prop)2+, Eu(CH3CH2CO2)2+ + + 2.0000 C2H5COOH + 1.0000 Eu+3 = Eu(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.8628 + -delta_h +396.115 kcal/mol + -analytic -1.7270e+001 4.2004e-003 -4.5560e+003 5.8571e+000 1.0648e+006 +# -Range: 0-300 + +# Fe(Ala)+, Fe(C3H6NO2)+ + + 1.0000 Fe+2 + 1.0000 C3H7NO2 = Fe(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.4374 + -delta_h +145.225 kcal/mol + -analytic -6.8881e-001 4.8406e-003 -4.2771e+003 1.2355e+000 4.5422e+005 +# -Range: 0-300 + +# Fe(Ala)2, Fe(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Fe+2 = Fe(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.0822 + -delta_h +268.535 kcal/mol + -analytic 1.0817e+001 7.0057e-003 -1.1636e+004 -9.2499e-002 1.2704e+006 +# -Range: 0-300 + +# Fe(But)+, Fe(CH3(CH2)2CO2)+ + + 1.0000 Fe+2 + 1.0000 C3H7COOH = Fe(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.2003 + -delta_h +151.642 kcal/mol + -analytic -1.1468e+001 1.5002e-003 -2.0030e+003 3.6750e+000 4.8551e+005 +# -Range: 0-300 + +# Fe(But)2, Fe(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Fe+2 = Fe(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.998 + -delta_h +281.765 kcal/mol + -analytic -2.8364e+001 1.7011e-003 -6.1151e+003 1.0670e+001 1.3334e+006 +# -Range: 0-300 + +# Fe(For)+, FeCHO2+ + + 1.0000 HCOOH + 1.0000 Fe+2 = FeCHO2+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.9256 + -delta_h +125.651 kcal/mol + -analytic -4.2844e-001 -1.1907e-003 -4.0278e+002 -4.4791e-001 1.1757e+005 +# -Range: 0-300 + +# Fe(For)2, Fe(CHO2)2 + + 2.0000 HCOOH + 1.0000 Fe+2 = Fe(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.4889 + -delta_h +230.658 kcal/mol + -analytic 2.6286e+000 -3.2750e-003 -8.7717e+002 -2.3516e+000 2.3378e+005 +# -Range: 0-300 + +# Fe(Gly)+, Fe(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Fe+2 = Fe(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.4609 + -delta_h +134.682 kcal/mol + -analytic -1.5456e+001 3.9367e-003 -2.4338e+003 5.8876e+000 2.1566e+005 +# -Range: 0-300 + +# Fe(Gly)2, Fe(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Fe+2 = Fe(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.0191 + -delta_h +248.527 kcal/mol + -analytic -4.9791e+000 5.5006e-003 -7.9837e+003 3.9747e+000 7.3594e+005 +# -Range: 0-300 + +# Fe(Glyc)+, Fe(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Fe+2 = Fe(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.6566 + -delta_h +179.149 kcal/mol + -analytic -1.1315e+001 -1.3546e-003 -9.1265e+002 4.0008e+000 2.8737e+005 +# -Range: 0-300 + +# Fe(Glyc)2, Fe(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Fe+2 = Fe(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.8197 + -delta_h +337.416 kcal/mol + -analytic -2.4214e+001 -3.9432e-003 -2.6649e+003 9.0425e+000 7.2466e+005 +# -Range: 0-300 + +# Fe(Lac)+, Fe(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Fe+2 = Fe(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.7453 + -delta_h +188.437 kcal/mol + -analytic -1.4649e+001 -2.7787e-004 -1.0617e+003 5.0960e+000 3.5122e+005 +# -Range: 0-300 + +# Fe(Lac)2, Fe(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Fe+2 = Fe(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.9788 + -delta_h +355.495 kcal/mol + -analytic -1.6235e+001 -4.1634e-005 -4.7223e+003 6.6708e+000 1.0336e+006 +# -Range: 0-300 + +# Fe(Pent)+, Fe(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Fe+2 = Fe(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.2802 + -delta_h +158.054 kcal/mol + -analytic -2.6685e+001 2.0954e-003 -2.5680e+003 9.5548e+000 6.9089e+005 +# -Range: 0-300 + +# Fe(Pent)2, Fe(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Fe+2 = Fe(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.1571 + -delta_h +293.990 kcal/mol + -analytic -4.2465e+001 5.3731e-003 -9.5476e+003 1.7464e+001 2.0055e+006 +# -Range: 0-300 + +# Fe(Prop)+, Fe(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Fe+2 = Fe(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.289 + -delta_h +146.301 kcal/mol + -analytic -7.3746e+000 1.6930e-003 -2.0030e+003 2.1641e+000 4.4097e+005 +# -Range: 0-300 + +# Fe(Prop)2, Fe(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Fe+2 = Fe(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.1556 + -delta_h +271.598 kcal/mol + -analytic -1.9694e+001 2.8321e-003 -5.3596e+003 6.8142e+000 1.1417e+006 +# -Range: 0-300 + +# Formaldehyde, HCHO + + 1.0000 CH3COOH = HCHO + 0.5000 C2H4 + 0.5000 O2 + -llnl_gamma 3.0 + log_k -86.5725 + -delta_h +33.890 kcal/mol + -analytic 1.3515e+002 2.8915e-002 -2.5168e+004 -4.9725e+001 4.2808e+005 +# -Range: 0-300 + +# Formate, HCOO- + + 1.0000 HCOOH = HCOO- + 1.0000 H+ + -llnl_gamma 3.5 + log_k -3.753 + -delta_h +101.680 kcal/mol + -analytic -9.4187e+001 -3.4616e-002 1.8918e+003 3.8145e+001 2.9547e+001 +# -Range: 0-300 + +# Formic_acid, HCOOH + HCO3- + H+ 1.0000 = HCOOH + 0.5O2 + -llnl_gamma 3.0 + log_k -39.0524 + -delta_h +101.680 kcal/mol + -analytic -3.4508E+02 -4.9133E-02 -4.9396E+02 1.3024E+02 3.5416E-01 +# -Range: 0-300 + +# Gd(But)+2, Gd(CH3(CH2)2CO2)+2 + + 1.0000 Gd+3 + 1.0000 C3H7COOH = Gd(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1778 + -delta_h +294.884 kcal/mol + -analytic -9.4460e+000 2.4870e-003 -2.3699e+003 3.2918e+000 5.6419e+005 +# -Range: 0-300 + +# Gd(But)2+, Gd(CH3(CH2)2CO2)2+ + + 2.0000 C3H7COOH + 1.0000 Gd+3 = Gd(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1157 + -delta_h +424.078 kcal/mol + -analytic -1.4589e+001 7.2722e-003 -5.7356e+003 5.1448e+000 1.2310e+006 +# -Range: 0-300 + +# Gd(For)+2, GdCHO2+2 + + 1.0000 Gd+3 + 1.0000 HCOOH = GdCHO2+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.0929 + -delta_h +268.634 kcal/mol + -analytic -6.8541e-001 -3.3966e-004 -6.4856e+002 -7.2227e-002 1.8259e+005 +# -Range: 0-300 + +# Gd(For)2+, Gd(CHO2)2+ + + 2.0000 HCOOH + 1.0000 Gd+3 = Gd(CHO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -2.9562 + -delta_h +372.659 kcal/mol + -analytic -3.5152e+000 -3.2979e-003 -1.3266e+002 1.3417e-001 1.4806e+005 +# -Range: 0-300 + +# Gd(Pent)+2, Gd(CH3(CH2)3CO2)+2 + + 1.0000 C4H9COOH + 1.0000 Gd+3 = Gd(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2071 + -delta_h +301.364 kcal/mol + -analytic -2.8290e+001 2.4126e-003 -2.7617e+003 1.0531e+001 7.6352e+005 +# -Range: 0-300 + +# Gd(Pent)2+, Gd(CH3(CH2)3CO2)2+ + + 2.0000 C4H9COOH + 1.0000 Gd+3 = Gd(CH3(CH2)3CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1846 + -delta_h +436.320 kcal/mol + -analytic -5.3965e+001 9.5419e-003 -7.2168e+003 2.0378e+001 1.7572e+006 +# -Range: 0-300 + +# Gd(Prop)+2, GdCH3CH2CO2+2 + + 1.0000 C2H5COOH + 1.0000 Gd+3 = GdCH3CH2CO2+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1763 + -delta_h +289.666 kcal/mol + -analytic -1.7869e+001 1.0366e-003 -1.6096e+003 6.2464e+000 4.7496e+005 +# -Range: 0-300 + +# Gd(Prop)2+, Gd(CH3CH2CO2)2+ + + 2.0000 C2H5COOH + 1.0000 Gd+3 = Gd(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1127 + -delta_h +414.216 kcal/mol + -analytic -4.1151e+001 1.7684e-003 -3.3631e+003 1.4486e+001 9.7618e+005 +# -Range: 0-300 + +# Glutamic_acid, C5H9NO4 + + 2.5000 C2H5NO2 + 0.5000 H2O = C5H9NO4 + 1.5000 NH3 + 0.7500 O2 + -llnl_gamma 3.0 3.0 + log_k -321.9443 + -delta_h +232.000 kcal/mol + -analytic 1.3643e+002 3.2714e-002 -2.5437e+004 -4.8787e+001 7.4165e+005 +# -Range: 0-300 + +# Glutamine, C5H10N2O3 + + 2.5000 C2H5NO2 = C5H10N2O3 + 0.7500 O2 + 0.5000 H2O + 0.5000 NH3 + -llnl_gamma 3.0 + log_k +2.8622 + -delta_h +192.330 kcal/mol + -analytic 8.7755e+001 2.3462e-002 -2.1760e+004 -3.1651e+001 7.0288e+005 +# -Range: 0-300 + +# Glutarate, C5H6O4-2 + + 2.5000 CH3COOH = C5H6O4-2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -9.7563 + -delta_h +224.140 kcal/mol + -analytic -1.3762e+002 -7.5681e-002 1.3347e+003 5.7954e+001 2.0867e+001 +# -Range: 0-300 + +# Glutaric_acid, C5H8O4 + + 2.5000 CH3COOH = C5H8O4 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -357.4964 + -delta_h +223.440 kcal/mol + -analytic -9.9184e+000 -1.0441e-002 -1.9203e+001 4.2761e+000 -2.9671e-001 +# -Range: 0-300 + +# Glycine, C2H5NO2 + + 1.0000 NH3 + 2.0000 HCO3- + 2.0000 H+ = C2H5NO2 + 1.0000 H2O + 1.5000 O2 + -llnl_gamma 3.0 + log_k -108.1715 + -delta_h +122.846 kcal/mol + -analytic -9.2863E+02 -1.5296E-01 -5.1446E+02 3.5064E+02 2.0391E-01 +# -Range: 0-300 + +# Glycolate, C2H3O3- + + 1.0000 C2H4O3 = C2H3O3- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.8336 + -delta_h +154.700 kcal/mol + -analytic -9.9557e+001 -3.6800e-002 1.9551e+003 4.0462e+001 3.0537e+001 +# -Range: 0-300 + +# Glycolic_acid, C2H4O3 + + 2.0000 HCO3- + 2.0000 H+ = C2H4O3 + 1.5000 O2 + -llnl_gamma 3.0 + log_k -117.3507 + -delta_h +154.890 kcal/mol + -analytic -1.0189E+03 -1.6160E-01 -5.1773E+02 3.8447E+02 1.7876E-01 +# -Range: 0-300 + +# H-Adipate, C6H9O4- + + 3.0000 CH3COOH = C6H9O4- + 1.0000 H+ + 1.0000 H2O + 0.5000 O2 + -llnl_gamma 4.0 + log_k -4.4127 + -delta_h +227.130 kcal/mol + -analytic -5.8686e+001 -2.8724e-002 -1.0743e+004 2.3135e+001 -1.6761e+002 +# -Range: 0-300 + +# H-Azelate, C9H15O4- + + 4.5000 CH3COOH = C9H15O4- + 2.0000 O2 + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.5226 + -delta_h +240.970 kcal/mol + -analytic 2.2650e+002 2.5261e-002 -6.2618e+004 -8.1084e+001 1.3566e+006 +# -Range: 0-300 + +# H-Glutarate, C5H7O4- + + 2.5000 CH3COOH = C5H7O4- + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.3394 + -delta_h +223.570 kcal/mol + -analytic -4.0300e+001 -3.0858e-002 -9.3931e+001 1.7357e+001 -1.4538e+000 +# -Range: 0-300 + +# H-Malonate, C3H3O4- + + 1.5000 CH3COOH + 1.0000 O2 = C3H3O4- + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -2.8513 + -delta_h +207.850 kcal/mol + -analytic -5.6715e+000 -3.3611e-002 1.9552e+004 6.4983e+000 3.0509e+002 +# -Range: 0-300 + +# H-Oxalate, C2HO4- + + 1.5000 O2 + 1.0000 CH3COOH = C2HO4- + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -1.2703 + -delta_h +195.600 kcal/mol + -analytic 1.3266e+001 -3.3064e-002 2.8427e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +# H-Pimelate, C7H11O4- + + 3.5000 CH3COOH = C7H11O4- + 1.0000 H+ + 1.0000 H2O + 1.0000 O2 + -llnl_gamma 4.0 + log_k -4.486 + -delta_h +234.040 kcal/mol + -analytic -7.7415e+001 -2.6046e-002 -2.0605e+004 2.8981e+001 -3.2150e+002 +# -Range: 0-300 + +# H-Sebacate, C10H17O4- + + 5.0000 CH3COOH = C10H17O4- + 2.5000 O2 + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.5446 + -delta_h +246.230 kcal/mol + -analytic -1.5704e+002 -1.8900e-002 -5.1105e+004 5.4466e+001 -7.9740e+002 +# -Range: 0-300 + +# H-Suberate, C8H13O4- + + 4.0000 CH3COOH = C8H13O4- + 1.5000 O2 + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.508 + -delta_h +238.130 kcal/mol + -analytic -1.0933e+002 -2.4139e-002 -3.0563e+004 3.9365e+001 -4.7687e+002 +# -Range: 0-300 + +# H-Succinate, C4H5O4- + + 2.0000 CH3COOH + 0.5000 O2 = C4H5O4- + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.2075 + -delta_h +217.350 kcal/mol + -analytic -3.0274e+001 -3.3174e-002 1.0329e+004 1.4429e+001 1.6118e+002 +# -Range: 0-300 + +# HO2-, HO2- + + 1.0000 H2O + 0.5000 O2 = HO2- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -28.3019 + -delta_h +38.320 kcal/mol + -analytic -4.1095e+001 -3.1617e-002 -7.2259e+003 1.8765e+001 -1.1274e+002 +# -Range: 0-300 + +# Heptanal, CH3(CH2)5CHO + + 2.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)5CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -733.0243 + -delta_h +77.010 kcal/mol + -analytic -4.4470e+001 -1.5235e-002 -2.8387e+003 1.5763e+001 -4.4282e+001 +# -Range: 0-300 + +# Heptanoate, C6H13COO- + + 3.5000 CH3COOH = C6H13COO- + 2.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8928 + -delta_h +145.620 kcal/mol + -analytic -2.3984e+002 -2.7315e-002 -4.6686e+004 8.5594e+001 -7.2843e+002 +# -Range: 0-300 + +# Heptanoic_acid, C6H13COOH + + 3.5000 CH3COOH = C6H13COOH + 2.5000 O2 + -llnl_gamma 3.0 + log_k -684.8753 + -delta_h +145.080 kcal/mol + -analytic 4.8292e+002 8.0059e-002 -8.7380e+004 -1.7349e+002 2.4625e+006 +# -Range: 0-300 + +# Hexanal, CH3(CH2)4CHO + + 2.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)4CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -623.3863 + -delta_h +72.650 kcal/mol + -analytic -3.3617e+001 -1.0435e-002 -4.8410e+003 1.1629e+001 -7.5530e+001 +# -Range: 0-300 + +# Hexanoate, C5H11COO- + + 3.0000 CH3COOH = C5H11COO- + 2.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8599 + -delta_h +139.870 kcal/mol + -analytic -2.1318e+002 -2.9283e-002 -3.6871e+004 7.6955e+001 -5.7527e+002 +# -Range: 0-300 + +# Hexanoic_acid, C5H11COOH + + 3.0000 CH3COOH = C5H11COOH + 2.0000 O2 + -llnl_gamma 3.0 + log_k -576.2928 + -delta_h +139.290 kcal/mol + -analytic 1.1076e+002 2.5510e-002 -5.4376e+004 -3.9703e+001 1.0632e+006 +# -Range: 0-300 + +# Isoleucine, C6H13NO2 + + 3.0000 C2H5NO2 + 2.0000 H2O = C6H13NO2 + 3.0000 O2 + 2.0000 NH3 + -llnl_gamma 3.0 + log_k +0.1466 + -delta_h +150.900 kcal/mol + -analytic -2.8273e+002 -1.9351e-003 -5.4209e+004 1.0027e+002 -8.4579e+002 +# -Range: 0-300 + +# K(But), K(CH3(CH2)2CO2) + + 1.0000 K+ + 1.0000 C3H7COOH = K(CH3(CH2)2CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8078 + -delta_h +187.401 kcal/mol + -analytic 1.3634e+001 -2.1745e-003 -3.9995e+003 -3.9841e+000 4.8796e+005 +# -Range: 0-300 + +# K(But)2-, K(CH3(CH2)2CO2)2- + + 2.0000 C3H7COOH + 1.0000 K+ = K(CH3(CH2)2CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.9359 + -delta_h +316.310 kcal/mol + -analytic 5.5776e+001 -3.5589e-003 -1.2872e+004 -1.6024e+001 1.6171e+006 +# -Range: 0-300 + +# K(For), K(CHO2) + + 1.0000 K+ + 1.0000 HCOOH = K(CHO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7229 + -delta_h +161.151 kcal/mol + -analytic -2.4221e+000 -7.5713e-003 -6.7114e+002 1.2963e+000 -1.0472e+001 +# -Range: 0-300 + +# K(For)2-, K(CHO2)2- + + 2.0000 HCOOH + 1.0000 K+ = K(CHO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7757 + -delta_h +264.561 kcal/mol + -analytic -1.0611e+002 -3.9682e-002 2.1061e+003 4.1665e+001 3.2895e+001 +# -Range: 0-300 + +# K(Glyc), K(CH3OCO2) + + 1.0000 K+ + 1.0000 C2H4O3 = K(CH3OCO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.8036 + -delta_h +214.171 kcal/mol + -analytic 2.8123e+001 -1.9061e-003 -3.6027e+003 -9.1691e+000 3.0378e+005 +# -Range: 0-300 + +# K(Glyc)2-, K(CH3OCO2)2- + + 2.0000 C2H4O3 + 1.0000 K+ = K(CH3OCO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7471 + -delta_h +370.519 kcal/mol + -analytic -2.2646e+002 -4.8542e-002 6.8259e+003 8.4988e+001 1.0658e+002 +# -Range: 0-300 + +# K(Lac), K(CH3CH2OCO2) + + 1.0000 C3H6O3 + 1.0000 K+ = K(CH3CH2OCO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.8329 + -delta_h +223.541 kcal/mol + -analytic 1.4972e+001 -3.2999e-003 -3.4489e+003 -4.1956e+000 3.6756e+005 +# -Range: 0-300 + +# K(Lac)2-, K(CH3CH2OCO2)2- + + 2.0000 C3H6O3 + 1.0000 K+ = K(CH3CH2OCO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7955 + -delta_h +388.842 kcal/mol + -analytic 3.7819e+001 -9.5803e-003 -1.0074e+004 -9.1771e+000 1.2221e+006 +# -Range: 0-300 + +# K(Pent), K(CH3(CH2)3CO2) + + 1.0000 C4H9COOH + 1.0000 K+ = K(CH3(CH2)3CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8371 + -delta_h +193.881 kcal/mol + -analytic 1.1271e+001 -4.4936e-004 -5.4272e+003 -2.5193e+000 7.5365e+005 +# -Range: 0-300 + +# K(Pent)2-, K(CH3(CH2)3CO2)2- + + 2.0000 C4H9COOH + 1.0000 K+ = K(CH3(CH2)3CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.0041 + -delta_h +328.765 kcal/mol + -analytic 7.8715e+000 -1.1792e-003 -1.3479e+004 1.7870e+000 2.0708e+006 +# -Range: 0-300 + +# K(Prop), KCH3CH2CO2 + + 1.0000 C2H5COOH + 1.0000 K+ = KCH3CH2CO2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8664 + -delta_h +182.101 kcal/mol + -analytic 1.1437e+001 -2.2439e-003 -3.4860e+003 -3.4282e+000 4.0460e+005 +# -Range: 0-300 + +# K(Prop)2-, K(CH3CH2CO2)2- + + 2.0000 C2H5COOH + 1.0000 K+ = K(CH3CH2CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.0429 + -delta_h +306.125 kcal/mol + -analytic 3.7431e+001 -9.1342e-003 -1.1368e+004 -9.1819e+000 1.4324e+006 +# -Range: 0-300 + +# La(But)+2, La(CH3(CH2)2CO2)+2 + + 1.0000 La+3 + 1.0000 C3H7COOH = La(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2078 + -delta_h +300.593 kcal/mol + -analytic -1.2213e+001 7.6865e-004 -2.3803e+003 4.5583e+000 5.7748e+005 +# -Range: 0-300 + +# La(But)2+, La(CH3(CH2)2CO2)2+ + + 2.0000 C3H7COOH + 1.0000 La+3 = La(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1758 + -delta_h +430.176 kcal/mol + -analytic -2.7187e+001 3.6155e-003 -5.1320e+003 9.9375e+000 1.2081e+006 +# -Range: 0-300 + +# La(For)+2, La(CHO2)+2 + + 1.0000 La+3 + 1.0000 HCOOH = La(CHO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.123 + -delta_h +274.343 kcal/mol + -analytic 2.4425e+000 -1.1728e-003 -9.7383e+002 -9.4604e-001 2.1308e+005 +# -Range: 0-300 + +# La(For)2+, La(CHO2)2+ + + 2.0000 HCOOH + 1.0000 La+3 = La(CHO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.0163 + -delta_h +378.757 kcal/mol + -analytic 1.4193e+001 -2.4396e-003 -1.1566e+003 -6.0653e+000 2.1470e+005 +# -Range: 0-300 + +# La(Pent)+2, La(CH3(CH2)3CO2)+2 + + 1.0000 C4H9COOH + 1.0000 La+3 = La(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2371 + -delta_h +307.073 kcal/mol + -analytic -2.4830e+001 1.6328e-003 -3.1022e+003 9.5351e+000 7.9458e+005 +# -Range: 0-300 + +# La(Pent)2+, La(CH3(CH2)3CO2)2+ + + 2.0000 C4H9COOH + 1.0000 La+3 = La(CH3(CH2)3CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2447 + -delta_h +442.418 kcal/mol + -analytic -4.1413e+001 9.3380e-003 -8.0438e+003 1.6147e+001 1.8186e+006 +# -Range: 0-300 + +# La(Prop)+2, La(CH3CH2CO2)+2 + + 1.0000 C2H5COOH + 1.0000 La+3 = La(CH3CH2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3764 + -delta_h +295.142 kcal/mol + -analytic -8.7100e+000 9.9977e-004 -2.3370e+003 3.2191e+000 5.2671e+005 +# -Range: 0-300 + +# La(Prop)2+, La(CH3CH2CO2)2+ + + 2.0000 C2H5COOH + 1.0000 La+3 = La(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.4829 + -delta_h +419.891 kcal/mol + -analytic -1.7985e+001 3.2712e-003 -4.8213e+003 6.3648e+000 1.0652e+006 +# -Range: 0-300 + +# Lactate, C3H5O3- + + 1.0000 C3H6O3 = C3H5O3- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.8629 + -delta_h +164.070 kcal/mol + -analytic -8.2814e+001 -3.2149e-002 1.5440e+003 3.3680e+001 2.4117e+001 +# -Range: 0-300 + +# Lactic_acid, C3H6O3 + + 3.0000 HCO3- + 3.0000 H+ = C3H6O3 + 3.0000 O2 + -llnl_gamma 3.0 + log_k -223.4996 + -delta_h +164.000 kcal/mol + -analytic -1.9621E+03 -3.2360E-01 -5.5305E+02 7.4225E+02 -2.0548E-01 +# -Range: 0-300 + +# Leucine, C6H13NO2 + + 3.0000 C2H5NO2 + 2.0000 H2O = C6H13NO2 + 3.0000 O2 + 2.0000 NH3 + -llnl_gamma 3.0 + log_k -541.723 + -delta_h +151.070 kcal/mol + -analytic 2.4561e+002 6.5239e-002 -8.6593e+004 -8.7114e+001 2.1100e+006 +# -Range: 0-300 + +# Leucylglycine, C8H16N2O3 + + 4.0000 C2H5NO2 + 1.0000 H2O = C8H16N2O3 + 3.0000 O2 + 2.0000 NH3 + -llnl_gamma 3.0 + log_k -652.321 + -delta_h +202.660 kcal/mol + -analytic -3.3759e+002 -5.6274e-003 -5.2689e+004 1.1979e+002 -8.2207e+002 +# -Range: 0-300 + +# Malonate, C3H2O4-2 + + 1.5000 CH3COOH + 1.0000 O2 = C3H2O4-2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -2.8513 + -delta_h +207.850 kcal/mol + -analytic -9.9824e+001 -7.7578e-002 2.0986e+004 4.5594e+001 3.2750e+002 +# -Range: 0-300 + +# Malonic_acid, C3H4O4 + + 3.0000 HCO3- + 3.0000 H+ = C3H4O4 + 2.0000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -144.1431 + -delta_h +207.870 kcal/mol + -analytic -1.2631E+03 -1.9613E-01 -5.2873E+02 4.7649E+02 -3.1921E-02 +# -Range: 0-300 + +# Methanamine, CH3NH2 + + 0.5000 NH3 + 0.5000 C2H5NH2 = CH3NH2 + -llnl_gamma 3.0 + log_k -3.7248 + -delta_h +16.320 kcal/mol + -analytic 3.6212e+000 9.9672e-004 -1.2549e+003 -1.3879e+000 -1.9583e+001 +# -Range: 0-300 + +# Methanol, CH3OH + + 0.5000 H2O + 0.5000 C2H5OH = CH3OH + -llnl_gamma 3.0 + log_k -5.8339 + -delta_h +58.870 kcal/mol + -analytic 1.0292e+001 2.0369e-003 -2.3980e+003 -3.5121e+000 -3.7422e+001 +# -Range: 0-300 + +# Methionine, C5H11NO2S +2.5000 C2H5NO2 + 1.0000 HS- + 1.0000 H+ + 0.5000 H2O = C5H11NO2S + 1.7500 O2 + 1.5000 NH3 + -llnl_gamma 3.0 + log_k -499.7659 + -delta_h +177.600 kcal/mol + -analytic -8.0509e+001 3.4730e-002 -2.3107e+004 2.2907e+001 -3.6054e+002 +# -Range: 0-300 + +# Mg(Ala)+, Mg(C3H6NO2)+ + + 1.0000 Mg+2 + 1.0000 C3H7NO2 = Mg(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.4047 + -delta_h +231.745 kcal/mol + -analytic 3.2275e+000 3.8767e-003 -5.7267e+003 1.9424e-001 5.2913e+005 +# -Range: 0-300 + +# Mg(Ala)2, Mg(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Mg+2 = Mg(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -17.4998 + -delta_h +352.641 kcal/mol + -analytic -2.6461e+000 5.2729e-003 -1.2622e+004 4.5793e+000 1.2982e+006 +# -Range: 0-300 + +# Mg(But)+, Mg(CH3(CH2)2CO2)+ + + 1.0000 Mg+2 + 1.0000 C3H7COOH = Mg(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.2778 + -delta_h +240.741 kcal/mol + -analytic -2.1041e+000 1.4633e-003 -3.1485e+003 6.1810e-001 5.7229e+005 +# -Range: 0-300 + +# Mg(But)2, Mg(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Mg+2 = Mg(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.9654 + -delta_h +370.578 kcal/mol + -analytic -2.8906e+001 1.7817e-003 -6.7997e+003 1.0694e+001 1.4036e+006 +# -Range: 0-300 + +# Mg(For)+, Mg(CHO2)+ + + 1.0000 Mg+2 + 1.0000 HCOOH = Mg(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3229 + -delta_h +215.678 kcal/mol + -analytic -3.9514e+000 -2.8298e-003 -5.6302e+002 1.0614e+000 1.5474e+005 +# -Range: 0-300 + +# Mg(For)2, Mg(CHO2)2 + + 2.0000 HCOOH + 1.0000 Mg+2 = Mg(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2058 + -delta_h +321.177 kcal/mol + -analytic -1.9131e+001 -6.0693e-003 4.0785e+001 5.2661e+000 2.2927e+005 +# -Range: 0-300 + +# Mg(Gly)+, Mg(C2H4NO2)+ + + 1.0000 Mg+2 + 1.0000 C2H5NO2 = Mg(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -6.328 + -delta_h +225.174 kcal/mol + -analytic 2.0689e+001 7.1872e-003 -4.9739e+003 -6.9062e+000 4.1092e+005 +# -Range: 0-300 + +# Mg(Gly)2, Mg(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Mg+2 = Mg(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -13.0966 + -delta_h +340.003 kcal/mol + -analytic -2.1284e+000 6.2771e-003 -8.3120e+003 2.3697e+000 8.1724e+005 +# -Range: 0-300 + +# Mg(Glyc)+, Mg(CH3OCO2)+ + + 1.0000 Mg+2 + 1.0000 C2H4O3 = Mg(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5039 + -delta_h +266.450 kcal/mol + -analytic 4.1719e+000 4.8995e-004 -2.4071e+003 -1.0943e+000 3.5295e+005 +# -Range: 0-300 + +# Mg(Glyc)2, Mg(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Mg+2 = Mg(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3671 + -delta_h +424.040 kcal/mol + -analytic 1.1456e+001 1.9693e-003 -5.4799e+003 -3.5701e+000 8.7339e+005 +# -Range: 0-300 + +# Mg(Lac)+, Mg(CH3CH2OCO2)+ + + 1.0000 Mg+2 + 1.0000 C3H6O3 = Mg(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.493 + -delta_h +274.593 kcal/mol + -analytic -5.8138e+000 4.6550e-004 -2.3971e+003 2.7483e+000 3.9437e+005 +# -Range: 0-300 + +# Mg(Lac)2, Mg(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Mg+2 = Mg(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3356 + -delta_h +440.700 kcal/mol + -analytic -9.2240e+000 7.2412e-004 -6.4088e+003 5.1184e+000 1.1140e+006 +# -Range: 0-300 + +# Mg(Pent)+, Mg(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Mg+2 = Mg(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.5571 + -delta_h +246.880 kcal/mol + -analytic -2.6885e+001 6.6381e-004 -3.2502e+003 9.9565e+000 7.4821e+005 +# -Range: 0-300 + +# Mg(Pent)2, Mg(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Mg+2 = Mg(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.4844 + -delta_h +382.313 kcal/mol + -analytic -3.1213e+001 7.2244e-003 -1.0963e+004 1.3204e+001 2.1088e+006 +# -Range: 0-300 + +# Mg(Prop)+, Mg(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Mg+2 = Mg(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.1767 + -delta_h +235.660 kcal/mol + -analytic -1.5671e+001 -6.7187e-004 -2.0570e+003 5.4098e+000 4.6452e+005 +# -Range: 0-300 + +# Mg(Prop)2, Mg(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Mg+2 = Mg(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.7726 + -delta_h +360.889 kcal/mol + -analytic -1.3652e+001 3.8826e-003 -6.2937e+003 4.4524e+000 1.2312e+006 +# -Range: 0-300 + +# Mn(Ala)+, Mn(C3H6NO2)+ + + 1.0000 Mn+2 + 1.0000 C3H7NO2 = Mn(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -7.1248 + -delta_h +173.180 kcal/mol + -analytic -6.0922e+000 5.5095e-003 -4.5521e+003 3.1202e+000 4.3437e+005 +# -Range: 0-300 + +# Mn(Ala)2, Mn(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Mn+2 = Mn(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -14.6792 + -delta_h +294.245 kcal/mol + -analytic -5.0476e-001 5.7769e-003 -1.2737e+004 4.7857e+000 1.3339e+006 +# -Range: 0-300 + +# Mn(But)+, Mn(CH3(CH2)2CO2)+ + + 1.0000 Mn+2 + 1.0000 C3H7COOH = Mn(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.6079 + -delta_h +181.344 kcal/mol + -analytic -1.6910e+001 1.9388e-003 -1.9552e+003 5.6484e+000 4.7316e+005 +# -Range: 0-300 + +# Mn(But)2, Mn(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Mn+2 = Mn(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7354 + -delta_h +310.012 kcal/mol + -analytic -1.8458e+001 3.5123e-003 -7.8343e+003 7.8894e+000 1.4636e+006 +# -Range: 0-300 + +# Mn(For)+, Mn(CHO2)+ + + 1.0000 Mn+2 + 1.0000 HCOOH = Mn(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.0532 + -delta_h +155.735 kcal/mol + -analytic -5.7235e+000 -8.3722e-004 -3.0900e+002 1.5086e+000 1.0934e+005 +# -Range: 0-300 + +# Mn(For)2, Mn(CHO2)2 + + 2.0000 HCOOH + 1.0000 Mn+2 = Mn(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.7162 + -delta_h +259.601 kcal/mol + -analytic 1.2827e+001 -1.4127e-003 -2.4571e+003 -5.2411e+000 3.6438e+005 +# -Range: 0-300 + +# Mn(Gly)+, Mn(C2H4NO2)+ + + 1.0000 Mn+2 + 1.0000 C2H5NO2 = Mn(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -6.1184 + -delta_h +165.803 kcal/mol + -analytic 1.2891e+001 8.7151e-003 -4.1826e+003 -4.5776e+000 3.3412e+005 +# -Range: 0-300 + +# Mn(Gly)2, Mn(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Mn+2 = Mn(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.9266 + -delta_h +278.847 kcal/mol + -analytic -8.9549e+000 5.6683e-003 -8.5407e+003 5.5548e+000 8.2286e+005 +# -Range: 0-300 + +# Mn(Glyc)+, Mn(CH3OCO2)+ + + 1.0000 Mn+2 + 1.0000 C2H4O3 = Mn(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2518 + -delta_h +208.594 kcal/mol + -analytic -7.3237e+000 7.7086e-004 -1.3628e+003 2.4657e+000 2.9532e+005 +# -Range: 0-300 + +# Mn(Glyc)2, Mn(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Mn+2 = Mn(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2373 + -delta_h +364.736 kcal/mol + -analytic -1.7505e+001 -1.6628e-003 -4.1763e+003 7.1162e+000 8.1623e+005 +# -Range: 0-300 + +# Mn(Lac)+, Mn(CH3CH2OCO2)+ + + 1.0000 Mn+2 + 1.0000 C3H6O3 = Mn(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.4328 + -delta_h +217.756 kcal/mol + -analytic -1.6464e+001 7.1558e-004 -1.2885e+003 5.7494e+000 3.4911e+005 +# -Range: 0-300 + +# Mn(Lac)2, Mn(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Mn+2 = Mn(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2256 + -delta_h +383.047 kcal/mol + -analytic -1.8030e+001 1.4926e-004 -5.9277e+003 8.0913e+000 1.1243e+006 +# -Range: 0-300 + +# Mn(Pent)+, Mn(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Mn+2 = Mn(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7669 + -delta_h +187.646 kcal/mol + -analytic -3.1330e+001 2.7885e-003 -2.5476e+003 1.1193e+001 6.7589e+005 +# -Range: 0-300 + +# Mn(Pent)2, Mn(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Mn+2 = Mn(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.044 + -delta_h +322.033 kcal/mol + -analytic -2.1011e+001 8.8159e-003 -1.1958e+004 1.0527e+001 2.1730e+006 +# -Range: 0-300 + +# Mn(Prop)+, Mn(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Mn+2 = Mn(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.6167 + -delta_h +176.112 kcal/mol + -analytic -5.3912e+000 3.1110e-003 -2.3654e+003 1.4872e+000 4.5498e+005 +# -Range: 0-300 + +# Mn(Prop)2, Mn(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Mn+2 = Mn(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.753 + -delta_h +300.037 kcal/mol + -analytic -5.4193e+000 5.1920e-003 -7.3047e+003 2.4858e+000 1.2892e+006 +# -Range: 0-300 + +# Na(But), Na(CH3(CH2)2CO2) + + 1.0000 Na+ + 1.0000 C3H7COOH = Na(CH3(CH2)2CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.788 + -delta_h +185.529 kcal/mol + -analytic 1.1463e+001 -1.9756e-003 -3.8987e+003 -3.3969e+000 5.1852e+005 +# -Range: 0-300 + +# Na(But)2-, Na(CH3(CH2)2CO2)2- + + 2.0000 C3H7COOH + 1.0000 Na+ = Na(CH3(CH2)2CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.8956 + -delta_h +315.475 kcal/mol + -analytic 2.9605e+001 -9.5353e-003 -1.2859e+004 -5.5837e+000 1.8051e+006 +# -Range: 0-300 + +# Na(For), Na(CHO2) + + 1.0000 Na+ + 1.0000 HCOOH = Na(CHO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7031 + -delta_h +159.279 kcal/mol + -analytic 1.9556e+001 -4.0171e-003 -1.9403e+003 -6.7907e+000 1.1139e+005 +# -Range: 0-300 + +# Na(For)2-, Na(CHO2)2- + + 2.0000 HCOOH + 1.0000 Na+ = Na(CHO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7362 + -delta_h +263.725 kcal/mol + -analytic -1.6907e+002 -4.9200e-002 4.7499e+003 6.4687e+001 7.4168e+001 +# -Range: 0-300 + +# Na(Glyc), Na(CH3OCO2) + + 1.0000 Na+ + 1.0000 C2H4O3 = Na(CH3OCO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7838 + -delta_h +212.299 kcal/mol + -analytic 6.5651e+000 -4.5298e-003 -2.4464e+003 -1.5701e+000 2.7550e+005 +# -Range: 0-300 + +# Na(Glyc)2-, Na(CH3OCO2)2- + + 2.0000 C2H4O3 + 1.0000 Na+ = Na(CH3OCO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7076 + -delta_h +369.684 kcal/mol + -analytic -2.9181e+002 -5.8674e-002 9.4836e+003 1.0904e+002 1.4807e+002 +# -Range: 0-300 + +# Na(Lac), Na(CH3CH2OCO2) + + 1.0000 Na+ + 1.0000 C3H6O3 = Na(CH3CH2OCO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.8131 + -delta_h +221.669 kcal/mol + -analytic -8.9871e+000 -6.2002e-003 -2.1368e+003 4.2449e+000 3.2856e+005 +# -Range: 0-300 + +# Na(Lac)2-, Na(CH3CH2OCO2)2- + + 2.0000 C3H6O3 + 1.0000 Na+ = Na(CH3CH2OCO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7559 + -delta_h +388.006 kcal/mol + -analytic 5.9524e+001 -8.7468e-003 -1.2721e+004 -1.5993e+001 1.5628e+006 +# -Range: 0-300 + +# Na(Pent), Na(CH3(CH2)3CO2) + + 1.0000 C4H9COOH + 1.0000 Na+ = Na(CH3(CH2)3CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8173 + -delta_h +192.009 kcal/mol + -analytic 8.1540e+000 -4.2441e-004 -5.2875e+003 -1.5765e+000 7.8307e+005 +# -Range: 0-300 + +# Na(Pent)2-, Na(CH3(CH2)3CO2)2- + + 2.0000 C4H9COOH + 1.0000 Na+ = Na(CH3(CH2)3CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.9645 + -delta_h +327.929 kcal/mol + -analytic 3.8577e+001 7.5820e-004 -1.6661e+004 -8.2211e+000 2.4438e+006 +# -Range: 0-300 + +# Na(Prop), Na(CH3CH2CO2) + + 1.0000 C2H5COOH + 1.0000 Na+ = Na(CH3CH2CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8466 + -delta_h +180.229 kcal/mol + -analytic 1.7028e+000 -3.1352e-003 -2.9697e+003 -1.0967e-001 4.1170e+005 +# -Range: 0-300 + +# Na(Prop)2-, Na(CH3CH2CO2)2- + + 2.0000 C2H5COOH + 1.0000 Na+ = Na(CH3CH2CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.0026 + -delta_h +305.289 kcal/mol + -analytic 6.6077e+001 -6.9347e-003 -1.4292e+004 -1.8630e+001 1.7811e+006 +# -Range: 0-300 + +# Ni(Ala)+, Ni(C3H6NO2)+ + + 1.0000 Ni+2 + 1.0000 C3H7NO2 = Ni(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.5249 + -delta_h +137.131 kcal/mol + -analytic 1.1604e+000 4.6374e-003 -4.1009e+003 7.4132e-001 4.3245e+005 +# -Range: 0-300 + +# Ni(Ala)2, Ni(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Ni+2 = Ni(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.2291 + -delta_h +262.972 kcal/mol + -analytic 3.1888e+001 9.4817e-003 -1.1655e+004 -8.0444e+000 1.2513e+006 +# -Range: 0-300 + +# Ni(But)+, Ni(CH3(CH2)2CO2)+ + + 1.0000 Ni+2 + 1.0000 C3H7COOH = Ni(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0676 + -delta_h +143.687 kcal/mol + -analytic -1.1210e+001 7.7237e-004 -1.8584e+003 3.5695e+000 4.7362e+005 +# -Range: 0-300 + +# Ni(But)2, Ni(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Ni+2 = Ni(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.7459 + -delta_h +274.625 kcal/mol + -analytic -3.4716e+000 4.8213e-003 -6.7033e+003 1.1666e+000 1.3261e+006 +# -Range: 0-300 + +# Ni(For)+, Ni(CHO2)+ + + 1.0000 Ni+2 + 1.0000 HCOOH = Ni(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8831 + -delta_h +117.573 kcal/mol + -analytic -4.4750e-001 -1.7720e-003 -2.1850e+002 -5.1560e-001 9.8346e+004 +# -Range: 0-300 + +# Ni(For)2, Ni(CHO2)2 + + 2.0000 HCOOH + 1.0000 Ni+2 = Ni(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.4061 + -delta_h +223.287 kcal/mol + -analytic -1.1886e+001 -5.7362e-003 6.8286e+002 2.3397e+000 9.9533e+004 +# -Range: 0-300 + +# Ni(Gly)+, Ni(C2H4NO2)+ + + 1.0000 Ni+2 + 1.0000 C2H5NO2 = Ni(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.6482 + -delta_h +129.289 kcal/mol + -analytic -4.6499e+000 4.5579e-003 -2.3704e+003 1.9662e+000 2.4331e+005 +# -Range: 0-300 + +# Ni(Gly)2, Ni(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Ni+2 = Ni(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.5065 + -delta_h +246.055 kcal/mol + -analytic 7.2186e-001 5.9661e-003 -6.4762e+003 1.3110e+000 6.6544e+005 +# -Range: 0-300 + +# Ni(Glyc)+, Ni(CH3OCO2)+ + + 1.0000 Ni+2 + 1.0000 C2H4O3 = Ni(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.5738 + -delta_h +171.125 kcal/mol + -analytic -1.0297e+000 -1.2447e-004 -1.2044e+003 1.0906e-001 2.9085e+005 +# -Range: 0-300 + +# Ni(Glyc)2, Ni(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Ni+2 = Ni(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.657 + -delta_h +330.154 kcal/mol + -analytic -1.0354e+001 -1.4250e-003 -2.4189e+003 3.2017e+000 6.5173e+005 +# -Range: 0-300 + +# Ni(Lac)+, Ni(CH3CH2OCO2)+ + + 1.0000 Ni+2 + 1.0000 C3H6O3 = Ni(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2731 + -delta_h +179.581 kcal/mol + -analytic -5.3952e+000 3.0639e-004 -1.6023e+003 1.7361e+000 3.6640e+005 +# -Range: 0-300 + +# Ni(Lac)2, Ni(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Ni+2 = Ni(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.7961 + -delta_h +346.896 kcal/mol + -analytic 1.3452e+001 3.7748e-003 -5.8913e+003 -4.5655e+000 1.0409e+006 +# -Range: 0-300 + +# Ni(Pent)+, Ni(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Ni+2 = Ni(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.127 + -delta_h +150.126 kcal/mol + -analytic -1.8027e+001 2.5673e-003 -2.8802e+003 6.4190e+000 7.0514e+005 +# -Range: 0-300 + +# Ni(Pent)2, Ni(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Ni+2 = Ni(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.8741 + -delta_h +286.892 kcal/mol + -analytic -1.4118e+001 9.0210e-003 -1.0307e+004 6.7035e+000 2.0075e+006 +# -Range: 0-300 + +# Ni(Prop)+, Ni(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Ni+2 = Ni(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.4561 + -delta_h +137.936 kcal/mol + -analytic -7.2594e+000 1.0617e-003 -1.9069e+003 2.0708e+000 4.2443e+005 +# -Range: 0-300 + +# Ni(Prop)2, Ni(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Ni+2 = Ni(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.4532 + -delta_h +263.708 kcal/mol + -analytic -3.7965e+001 -1.2697e-004 -3.6918e+003 1.2846e+001 9.9382e+005 +# -Range: 0-300 + +# Nonanal, CH3(CH2)7CHO + + 3.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)7CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -949.8594 + -delta_h +89.060 kcal/mol + -analytic -6.6011e+001 -2.4799e-002 1.8885e+003 2.3966e+001 2.9487e+001 +# -Range: 0-300 + +# Nonanoate, C9H17O2- + + 4.5000 CH3COOH = C9H17O2- + 3.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.728 + -delta_h +156.990 kcal/mol + -analytic -2.9242e+002 -2.3233e-002 -6.6303e+004 1.0260e+002 -1.0345e+003 +# -Range: 0-300 + +# Nonanoic_acid, C9H18O2 + + 4.5000 CH3COOH = C9H18O2 + 3.5000 O2 + -llnl_gamma 3.0 + log_k -902.1429 + -delta_h +156.530 kcal/mol + -analytic 7.6545e+002 1.2327e-001 -1.2782e+005 -2.7455e+002 3.7974e+006 +# -Range: 0-300 + +# Octanal, CH3(CH2)6CHO + + 3.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)6CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -841.0644 + -delta_h +83.550 kcal/mol + -analytic -5.5236e+001 -2.0015e-002 -3.6255e+002 1.9863e+001 -5.6412e+000 +# -Range: 0-300 + +# Octanoate, C7H15COO- + + 4.0000 CH3COOH = C7H15COO- + 3.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8965 + -delta_h +151.580 kcal/mol + -analytic -2.6026e+002 -2.5391e-002 -5.6736e+004 9.2101e+001 -8.8524e+002 +# -Range: 0-300 + +# Octanoic_acid, C7H15COOH + + 4.0000 CH3COOH = C7H15COOH + 3.0000 O2 + -llnl_gamma 3.0 + log_k -793.3332 + -delta_h +151.050 kcal/mol + -analytic -1.9247e+001 1.0829e-002 -7.1544e+004 7.6349e+000 1.0441e+006 +# -Range: 0-300 + +# Oxalate, C2O4-2 + + 1.5000 O2 + 1.0000 CH3COOH = C2O4-2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -1.2703 + -delta_h +195.600 kcal/mol + -analytic -6.1367e+001 -6.7813e-002 2.9725e+004 3.0857e+001 4.6385e+002 +# -Range: 0-300 + +# Oxalic_acid, C2H2O4 + + 2.0000 HCO3- + 2.0000 H+ = C2H2O4 + 0.5000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -41.9377 + -delta_h +194.580 kcal/mol + -analytic -3.4531E+02 -3.8017E-02 -4.9420E+02 1.2783E+02 3.4954E-01 +# -Range: 0-300 + +# Pb(Ala)+, Pb(C3H6NO2)+ + + 1.0000 Pb+2 + 1.0000 C3H7NO2 = Pb(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.3649 + -delta_h +120.275 kcal/mol + -analytic -2.6624e+001 4.7189e-003 -2.0605e+003 9.9803e+000 1.8534e+005 +# -Range: 0-300 + +# Pb(Ala)2, Pb(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Pb+2 = Pb(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.4897 + -delta_h +239.191 kcal/mol + -analytic -9.5305e+000 7.6294e-006 -1.1822e+004 9.6291e+000 1.1454e+006 +# -Range: 0-300 + +# Pb(But)+, Pb(CH3(CH2)2CO2)+ + + 1.0000 Pb+2 + 1.0000 C3H7COOH = Pb(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0075 + -delta_h +126.856 kcal/mol + -analytic -2.1474e+001 2.8958e-003 -8.4396e+002 6.9308e+000 2.9372e+005 +# -Range: 0-300 + +# Pb(But)2, Pb(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Pb+2 = Pb(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.6359 + -delta_h +253.472 kcal/mol + -analytic 2.0254e+001 4.4997e-003 -9.9101e+003 -4.4607e+000 1.4291e+006 +# -Range: 0-300 + +# Pb(For)+, Pb(CHO2)+ + + 1.0000 Pb+2 + 1.0000 HCOOH = Pb(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8633 + -delta_h +100.688 kcal/mol + -analytic 6.0621e+000 1.9339e-003 -3.7110e+002 -2.9296e+000 -5.7925e+000 +# -Range: 0-300 + +# Pb(For)2, Pb(CHO2)2 + + 2.0000 HCOOH + 1.0000 Pb+2 = Pb(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.3658 + -delta_h +202.038 kcal/mol + -analytic 2.6259e+001 -4.0425e-003 -3.3586e+003 -8.4717e+000 2.5027e+005 +# -Range: 0-300 + +# Pb(Gly)+, Pb(C2H4NO2)+ + + 1.0000 Pb+2 + 1.0000 C2H5NO2 = Pb(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.3086 + -delta_h +112.312 kcal/mol + -analytic -1.8673e+001 6.5915e-003 -1.1000e+003 6.3328e+000 3.8522e+004 +# -Range: 0-300 + +# Pb(Gly)2, Pb(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Pb+2 = Pb(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.6968 + -delta_h +222.992 kcal/mol + -analytic 8.2909e+000 3.4522e-003 -9.2596e+003 1.1906e+000 7.2077e+005 +# -Range: 0-300 + +# Pb(Glyc)+, Pb(CH3OCO2)+ + + 1.0000 Pb+2 + 1.0000 C2H4O3 = Pb(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.5335 + -delta_h +154.267 kcal/mol + -analytic -1.4773e+001 6.3698e-004 -2.3399e+002 5.0111e+000 1.2864e+005 +# -Range: 0-300 + +# Pb(Glyc)2, Pb(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Pb+2 = Pb(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.5873 + -delta_h +308.946 kcal/mol + -analytic 1.1096e+001 -3.0559e-003 -5.7676e+003 -1.2814e+000 7.7865e+005 +# -Range: 0-300 + +# Pb(Lac)+, Pb(CH3CH2OCO2)+ + + 1.0000 Pb+2 + 1.0000 C3H6O3 = Pb(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.5833 + -delta_h +163.610 kcal/mol + -analytic -1.3871e+001 2.6871e-003 -5.0054e+002 4.4527e+000 1.9242e+005 +# -Range: 0-300 + +# Pb(Lac)2, Pb(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Pb+2 = Pb(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.676 + -delta_h +327.120 kcal/mol + -analytic -4.4899e+000 -2.4870e-003 -6.4849e+003 4.8300e+000 1.0115e+006 +# -Range: 0-300 + +# Pb(Pent)+, Pb(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Pb+2 = Pb(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0471 + -delta_h +133.322 kcal/mol + -analytic -2.4746e+001 5.6511e-003 -1.9305e+003 8.3485e+000 5.2061e+005 +# -Range: 0-300 + +# Pb(Pent)2, Pb(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Pb+2 = Pb(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.7246 + -delta_h +265.793 kcal/mol + -analytic -2.7005e+001 3.4894e-003 -1.1468e+004 1.4273e+001 1.9937e+006 +# -Range: 0-300 + +# Pb(Prop)+, Pb(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Pb+2 = Pb(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5567 + -delta_h +122.252 kcal/mol + -analytic -1.6614e+001 2.8882e-003 -8.1215e+002 5.2485e+000 2.6253e+005 +# -Range: 0-300 + +# Pb(Prop)2, Pb(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Pb+2 = Pb(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.1631 + -delta_h +244.164 kcal/mol + -analytic -8.3280e+000 2.5204e-004 -6.9233e+003 5.1398e+000 1.1223e+006 +# -Range: 0-300 + +# Pentanal, CH3(CH2)3CHO + + 1.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)3CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -514.6206 + -delta_h +67.100 kcal/mol + -analytic -2.2868e+001 -5.6572e-003 -7.1000e+003 7.5357e+000 -1.1078e+002 +# -Range: 0-300 + +# Pentanoate, C4H9COO- + + 1.0000 C4H9COOH = C4H9COO- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8452 + -delta_h +134.380 kcal/mol + -analytic -7.1959e+001 -2.5255e-002 1.5595e+003 2.8045e+001 2.4355e+001 +# -Range: 0-300 + +# Pentanoic_acid, C4H9COOH + + 5.0000 HCO3- + 5.0000 H+ = C4H9COOH + 6.5000 O2 + -llnl_gamma 3.0 + log_k -467.5638 + -delta_h +133.690 kcal/mol + -analytic -4.1508E+03 -7.0450E-01 -6.2821E+02 1.5740E+03 -6.3823E-01 +# -Range: 0-300 + +# Phenol, C6H5OH + + 6.0000 HCO3- + 6.0000 H+ = C6H5OH + 7.0000 O2 + 3.0000 H2O + -llnl_gamma 3.0 + log_k -503.3718 + -delta_h +36.640 kcal/mol + -analytic -4.4638E+03 -7.4406E-01 -6.3959E+02 1.6908E+03 -7.2665E-01 +# -Range: 0-300 + +# Phenylalanine, C9H11NO2 + + 4.5000 C2H5NO2 = C9H11NO2 + 3.5000 NH3 + 3.2500 O2 + 0.5000 H2O + -llnl_gamma 3.0 + log_k -715.0646 + -delta_h +110.080 kcal/mol + -analytic 4.3141e+002 9.9794e-002 -1.0397e+005 -1.5181e+002 3.1041e+006 +# -Range: 0-300 + +# Pimelate, C7H10O4-2 + + 3.5000 CH3COOH = C7H10O4-2 + 2.0000 H+ + 1.0000 H2O + 1.0000 O2 + -llnl_gamma 4.0 + log_k -4.486 + -delta_h +234.040 kcal/mol + -analytic -1.8597e+002 -7.3478e-002 -1.8772e+004 7.3883e+001 -2.9286e+002 +# -Range: 0-300 + +# Pimelic_acid, C7H12O4 + + 3.5000 CH3COOH = C7H12O4 + 1.0000 H2O + 1.0000 O2 + -llnl_gamma 3.0 + log_k -575.0718 + -delta_h +253.720 kcal/mol + -analytic -8.7817e+001 -1.7044e-002 -1.9448e+004 3.2348e+001 -3.0344e+002 +# -Range: 0-300 + +# Propanal, CH3CH2CHO + + 1.0000 CH3COOH + 0.5000 C2H4 = CH3CH2CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -296.0849 + -delta_h +57.360 kcal/mol + -analytic -1.2713e+000 3.9198e-003 -1.1322e+004 -6.8971e-001 -1.7667e+002 +# -Range: 0-300 + +# Propane, C3H8 + + 1.5000 C2H6 + 0.2500 O2 = C3H8 + 0.5000 H2O + -llnl_gamma 3.0 + log_k -363.0881 + -delta_h +30.490 kcal/mol + -analytic -6.4646e+001 -1.3427e-002 9.8352e+003 2.3379e+001 -3.1351e+005 +# -Range: 0-300 + +#C7H8 from J.Thom + CH4 + C6H6 = C7H8 + H2 + -llnl_gamma 3.0 + log_k -7.82476 + -analytic -6.78979e1 -1.31838e-2 -1.34773e0 2.58679e1 9.83945e-1 +# -Range: 0-300 + +# Propanoate, C2H5COO- + + 1.0000 C2H5COOH = C2H5COO- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8892 + -delta_h +122.630 kcal/mol + -analytic -9.5201e+001 -3.2154e-002 2.0655e+003 3.7566e+001 3.2258e+001 +# -Range: 0-300 + +# C2H5COOH, C2H5COOH + + 3.0000 HCO3- + 3.0000 H+ = C2H5COOH + 3.5000 O2 + -llnl_gamma 3.0 + log_k -250.1276 + -delta_h +122.470 kcal/mol + -analytic -2.2143E+03 -3.6918E-01 -5.6115E+02 8.3892E+02 -1.6485E-01 +# -Range: 0-300 + +# Sebacate, C10H16O4-2 + + 5.0000 CH3COOH = C10H16O4-2 + 2.5000 O2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.5446 + -delta_h +246.230 kcal/mol + -analytic -2.7931e+002 -6.9587e-002 -4.8910e+004 1.0481e+002 -7.6312e+002 +# -Range: 0-300 + +# Sebacic_acid, C10H18O4 + + 5.0000 CH3COOH = C10H18O4 + 2.5000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -904.7629 + -delta_h +246.000 kcal/mol + -analytic -2.2715e+002 -2.7047e-002 -4.8330e+004 8.1858e+001 -7.5408e+002 +# -Range: 0-300 + +# Serine, C3H7NO3 + + 1.5000 C2H5NO2 + 0.5000 H2O = C3H7NO3 + 0.5000 NH3 + 0.2500 O2 + -llnl_gamma 3.0 + log_k -189.3549 + -delta_h +170.800 kcal/mol + -analytic -3.4133e+001 -7.9911e-005 -6.6066e+003 1.1810e+001 -1.0308e+002 +# -Range: 0-300 + +# Sr(Ala)+, Sr(C3H6NO2)+ + + 1.0000 Sr+2 + 1.0000 C3H7NO2 = Sr(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -9.6244 + -delta_h +247.624 kcal/mol + -analytic -1.5372e-001 6.3659e-003 -5.3387e+003 9.4940e-001 3.7366e+005 +# -Range: 0-300 + +# Sr(Ala)2, Sr(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Sr+2 = Sr(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -19.7391 + -delta_h +363.933 kcal/mol + -analytic 2.2701e+001 5.7649e-003 -1.5582e+004 -2.6780e+000 1.3116e+006 +# -Range: 0-300 + +# Sr(But)+, Sr(CH3(CH2)2CO2)+ + + 1.0000 Sr+2 + 1.0000 C3H7COOH = Sr(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.6876 + -delta_h +257.725 kcal/mol + -analytic 3.9063e+000 4.6099e-003 -3.2349e+003 -1.7801e+000 4.7152e+005 +# -Range: 0-300 + +# Sr(But)2, Sr(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Sr+2 = Sr(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.716 + -delta_h +383.903 kcal/mol + -analytic -7.5798e+000 1.7956e-003 -9.0604e+003 4.8509e+000 1.3997e+006 +# -Range: 0-300 + +# Sr(For)+, Sr(CHO2)+ + + 1.0000 Sr+2 + 1.0000 HCOOH = Sr(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3632 + -delta_h +233.167 kcal/mol + -analytic -7.7187e+000 -1.6025e-003 -1.4308e+002 2.3659e+000 4.1368e+004 +# -Range: 0-300 + +# Sr(For)2, Sr(CHO2)2 + + 2.0000 HCOOH + 1.0000 Sr+2 = Sr(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2857 + -delta_h +335.415 kcal/mol + -analytic 1.2568e+001 -4.6580e-003 -2.6237e+003 -4.2863e+000 2.6225e+005 +# -Range: 0-300 + +# Sr(Gly)+, Sr(C2H4NO2)+ + + 1.0000 Sr+2 + 1.0000 C2H5NO2 = Sr(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.8283 + -delta_h +239.307 kcal/mol + -analytic 2.8102e+000 7.4407e-003 -4.2138e+003 -8.6544e-001 2.1596e+005 +# -Range: 0-300 + +# Sr(Gly)2, Sr(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Sr+2 = Sr(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -18.1764 + -delta_h +347.420 kcal/mol + -analytic -2.8343e+001 -5.5578e-004 -9.2508e+003 1.3694e+001 6.6583e+005 +# -Range: 0-300 + +# Sr(Glyc)+, Sr(CH3OCO2)+ + + 1.0000 Sr+2 + 1.0000 C2H4O3 = Sr(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5237 + -delta_h +286.078 kcal/mol + -analytic -6.4133e+000 5.4199e-004 -1.3135e+003 2.2348e+000 2.3242e+005 +# -Range: 0-300 + +# Sr(Glyc)2, Sr(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Sr+2 = Sr(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3971 + -delta_h +441.109 kcal/mol + -analytic 1.3286e+001 -5.0599e-004 -5.9522e+003 -3.1148e+000 8.1395e+005 +# -Range: 0-300 + +# Sr(Lac)+, Sr(CH3CH2OCO2)+ + + 1.0000 Sr+2 + 1.0000 C3H6O3 = Sr(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.8829 + -delta_h +295.697 kcal/mol + -analytic -4.0445e+000 1.9255e-003 -1.8712e+003 1.2700e+000 3.3209e+005 +# -Range: 0-300 + +# Sr(Lac)2, Sr(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Sr+2 = Sr(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.0561 + -delta_h +459.421 kcal/mol + -analytic -1.4468e+001 -2.5097e-003 -6.2399e+003 7.4467e+000 1.0390e+006 +# -Range: 0-300 + +# Sr(Pent)+, Sr(CH3(CH2)3CO2)+ + Sr+2 + 1.0000 C4H9COOH = Sr(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.0475 + -delta_h +263.755 kcal/mol + -analytic -1.6735e+001 4.7533e-003 -3.4901e+003 5.9457e+000 6.4784e+005 +# -Range: 0-300 + +# Sr(Pent)2, Sr(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Sr+2 = Sr(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.3845 + -delta_h +395.432 kcal/mol + -analytic -2.1107e+001 5.6147e-003 -1.2655e+004 1.1415e+001 2.0705e+006 +# -Range: 0-300 + +# Sr(Prop)+, Sr(CH3CH2CO2)+ + Sr+2 + 1.0000 C2H5COOH = Sr(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.6568 + -delta_h +252.548 kcal/mol + -analytic -6.6891e+000 2.5586e-003 -2.4244e+003 2.0550e+000 3.8526e+005 +# -Range: 0-300 + +# Sr(Prop)2, Sr(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Sr+2 = Sr(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.653 + -delta_h +374.036 kcal/mol + -analytic -1.7427e+001 2.9439e-004 -7.2086e+003 7.6682e+000 1.1487e+006 +# -Range: 0-300 + +# Suberate, C8H12O4-2 + + 4.0000 CH3COOH = C8H12O4-2 + 2.0000 H+ + 1.5000 O2 + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.508 + -delta_h +238.130 kcal/mol + -analytic -2.2072e+002 -7.2265e-002 -2.8694e+004 8.5459e+001 -4.4768e+002 +# -Range: 0-300 + +# Suberic_acid, C8H14O4 + + 4.0000 CH3COOH = C8H14O4 + 1.5000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -685.0983 + -delta_h +237.760 kcal/mol + -analytic 3.0275e+002 3.8350e-002 -5.4760e+004 -1.0730e+002 1.5882e+006 +# -Range: 0-300 + +# Succinate, C4H4O4-2 + + 2.0000 CH3COOH + 0.5000 O2 = C4H4O4-2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.2075 + -delta_h +217.350 kcal/mol + -analytic -1.2187e+002 -7.6672e-002 1.1465e+004 5.2865e+001 1.7894e+002 +# -Range: 0-300 + +# Succinic_acid, C4H6O4 + + 4.0000 HCO3- + 4.0000 H+ = C4H6O4 + 1.0000 H2O + 3.5000 O2 + -llnl_gamma 3.0 + log_k -249.5736 + -delta_h +218.000 kcal/mol + -analytic -2.2145E+03 -3.6471E-01 -5.6115E+02 8.3864E+02 -1.6486E-01 +# -Range: 0-300 + +# Threonine, C4H9NO3 + + 2.0000 C2H5NO2 + 1.0000 H2O = C4H9NO3 + 1.0000 NH3 + 1.0000 O2 + -llnl_gamma 3.0 + log_k -298.0694 + -delta_h +179.100 kcal/mol + -analytic -1.0140e+002 6.4713e-004 -2.0508e+004 3.5679e+001 -3.1999e+002 +# -Range: 0-300 + +# Toluene, C6H5CH3 + + 7.0000 HCO3- + 7.0000 H+ = C6H5CH3 + 9.0000 O2 + 3.0000 H2O + -llnl_gamma 3.0 + log_k -643.4017 + -delta_h -3.28 kcal/mol + -analytic -5.7062E+03 -9.5845E-01 -6.8381E+02 2.1621E+03 -1.1553E+00 +# -Range: 0-300 + +# Tryptophan, C11H12N2O2 + + 5.5000 C2H5NO2 = C11H12N2O2 + 3.5000 NH3 + 3.2500 O2 + 2.5000 H2O + -llnl_gamma 3.0 + log_k -821.6547 + -delta_h +97.800 kcal/mol + -analytic 2.0110e+002 6.4379e-002 -9.2769e+004 -6.7930e+001 2.8656e+006 +# -Range: 0-300 + +# Tyrosine, C9H11NO3 + + 4.5000 C2H5NO2 = C9H11NO3 + 3.5000 NH3 + 2.7500 O2 + 0.5000 H2O + -llnl_gamma 3.0 + log_k -685.9078 + -delta_h +157.400 kcal/mol + -analytic 8.1097e+001 4.1846e-002 -7.3858e+004 -2.6230e+001 1.7718e+006 +# -Range: 0-300 + +# Undecanoate, C11H21O2- + + 5.5000 CH3COOH = C11H21O2- + 4.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.9258 + -delta_h +168.370 kcal/mol + -analytic -3.4192e+002 -1.8413e-002 -8.6143e+004 1.1839e+002 -1.3441e+003 +# -Range: 0-300 + +# Undecanoic_acid, C11H22O2 + + 5.5000 CH3COOH = C11H22O2 + 4.5000 O2 + -llnl_gamma 3.0 + log_k -1119.4911 + -delta_h +167.870 kcal/mol + -analytic -3.8607e+002 -2.5829e-002 -8.4510e+004 1.3690e+002 -1.3186e+003 +# -Range: 0-300 + +# Urea, (NH2)2CO + + 2.0000 NH3 + 1.0000 HCO3- + 1.0000 H+ = (NH2)2CO + 2.0000 H2O + -llnl_gamma 3.0 + log_k -NH3(aq) + -delta_h +48.720 kcal/mol + -analytic 1.0904e+002 3.5979e-002 -6.9287e+002 -4.4776e+001 -1.0844e+001 +# -Range: 0-300 + +# Valine, C5H11NO2 + + 2.5000 C2H5NO2 + 1.5000 H2O = C5H11NO2 + 2.2500 O2 + 1.5000 NH3 + -llnl_gamma 3.0 + log_k +8.7263 + -delta_h +147.300 kcal/mol + -analytic 3.7382e+001 2.7415e-002 -5.6188e+004 -1.2674e+001 1.1178e+006 +# -Range: 0-300 + +# Yb(But)+2, Yb(CH3(CH2)2CO2)+2 + + 1.0000 Yb+3 + 1.0000 C3H7COOH = Yb(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1382 + -delta_h +291.999 kcal/mol + -analytic -1.2860e+001 1.7057e-003 -2.0611e+003 4.3737e+000 5.6186e+005 +# -Range: 0-300 + +# Yb(But)2+, Yb(CH3(CH2)2CO2)2+ + + 2.0000 C3H7COOH + 1.0000 Yb+3 = Yb(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.046 + -delta_h +422.417 kcal/mol + -analytic -2.4830e+001 4.6045e-003 -5.0416e+003 8.6785e+000 1.2339e+006 +# -Range: 0-300 + +# Yb(For)+2, Yb(CHO2)+2 + + 1.0000 Yb+3 + 1.0000 HCOOH = Yb(CHO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.0533 + -delta_h +265.749 kcal/mol + -analytic -4.3955e+000 -1.0863e-003 -2.9561e+002 1.0868e+000 1.7552e+005 +# -Range: 0-300 + +# Yb(For)2+, Yb(CHO2)2+ + + 2.0000 HCOOH + 1.0000 Yb+3 = Yb(CHO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -2.8858 + -delta_h +370.998 kcal/mol + -analytic 1.6276e+000 -3.1580e-003 -1.1548e+002 -2.0889e+000 1.7727e+005 +# -Range: 0-300 + +# Yb(Pent)+2, Yb(CH3(CH2)3CO2)+2 + Yb+3 + 1.0000 C4H9COOH = Yb(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1675 + -delta_h +298.479 kcal/mol + -analytic -2.3047e+001 2.8250e-003 -2.9411e+003 8.5036e+000 7.8951e+005 +# -Range: 0-300 + +# Yb(Pent)2+, Yb(CH3(CH2)3CO2)2+ + + 2.0000 C4H9COOH + 1.0000 Yb+3 = Yb(CH3(CH2)3CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1142 + -delta_h +434.659 kcal/mol + -analytic -5.2700e+001 8.2187e-003 -7.2378e+003 1.9860e+001 1.8060e+006 +# -Range: 0-300 + +# Yb(Prop)+2, Yb(CH3CH2CO2)+2 + Yb+3 + 1.0000 C2H5COOH = Yb(CH3CH2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3266 + -delta_h +286.522 kcal/mol + -analytic -6.7242e+000 2.3108e-003 -2.1680e+003 2.0842e+000 5.1913e+005 +# -Range: 0-300 + +# Yb(Prop)2+, Yb(CH3CH2CO2)2+ + + 2.0000 C2H5COOH + 1.0000 Yb+3 = Yb(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3927 + -delta_h +412.078 kcal/mol + -analytic -3.8113e+001 1.3154e-003 -3.4162e+003 1.3121e+001 1.0092e+006 +# -Range: 0-300 + +# Zn(Ala)+, Zn(C3H6NO2)+ + + 1.0000 Zn+2 + 1.0000 C3H7NO2 = Zn(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.4147 + -delta_h +161.048 kcal/mol + -analytic 1.2672e+001 6.7980e-003 -5.1247e+003 -3.5266e+000 5.1686e+005 +# -Range: 0-300 + +# Zn(Ala)2, Zn(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Zn+2 = Zn(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -11.4994 + -delta_h +283.389 kcal/mol + -analytic 4.4585e+001 1.2039e-002 -1.3805e+004 -1.1865e+001 1.4233e+006 +# -Range: 0-300 + +# Zn(But)+, Zn(CH3(CH2)2CO2)+ + + 1.0000 Zn+2 + 1.0000 C3H7COOH = Zn(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.3682 + -delta_h +166.539 kcal/mol + -analytic -1.6276e+001 9.6461e-004 -1.8810e+003 5.4462e+000 4.8622e+005 +# -Range: 0-300 + +# Zn(But)2, Zn(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Zn+2 = Zn(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.2956 + -delta_h +296.560 kcal/mol + -analytic -1.3591e+001 4.2586e-003 -7.2513e+003 5.4031e+000 1.4233e+006 +# -Range: 0-300 + +# Zn(For)+, Zn(CHO2)+ + + 1.0000 Zn+2 + 1.0000 HCOOH = Zn(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.9828 + -delta_h +140.698 kcal/mol + -analytic -1.1156e+001 -2.5823e-003 7.3093e+001 3.4639e+000 1.0064e+005 +# -Range: 0-300 + +# Zn(For)2, Zn(CHO2)2 + + 2.0000 HCOOH + 1.0000 Zn+2 = Zn(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.5857 + -delta_h +245.726 kcal/mol + -analytic -7.1074e-001 -3.3021e-003 -9.4938e+002 -1.0872e+000 2.6619e+005 +# -Range: 0-300 + +# Zn(Gly)+, Zn(C2H4NO2)+ + + 1.0000 Zn+2 + 1.0000 C2H5NO2 = Zn(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.398 + -delta_h +151.609 kcal/mol + -analytic 1.4690e+000 6.2605e-003 -3.1652e+003 -1.7705e-001 2.9610e+005 +# -Range: 0-300 + +# Zn(Gly)2, Zn(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Zn+2 = Zn(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.7468 + -delta_h +267.408 kcal/mol + -analytic -6.7271e+000 5.7103e-003 -7.3518e+003 4.5306e+000 7.7709e+005 +# -Range: 0-300 + +# Zn(Glyc)+, Zn(CH3OCO2)+ + + 1.0000 Zn+2 + 1.0000 C2H4O3 = Zn(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.4536 + -delta_h +194.550 kcal/mol + -analytic -1.1705e+001 -8.4917e-004 -8.2775e+002 4.0500e+000 2.9059e+005 +# -Range: 0-300 + +# Zn(Glyc)2, Zn(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Zn+2 = Zn(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.4371 + -delta_h +353.139 kcal/mol + -analytic 6.2982e-001 9.5823e-004 -3.9294e+003 -1.4746e-001 8.1885e+005 +# -Range: 0-300 + +# Zn(Lac)+, Zn(CH3CH2OCO2)+ + + 1.0000 Zn+2 + 1.0000 C3H6O3 = Zn(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.6632 + -delta_h +200.064 kcal/mol + -analytic -1.2294e+001 1.2442e-003 -1.5665e+003 4.7943e+000 3.2586e+005 +# -Range: 0-300 + +# Zn(Lac)2, Zn(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Zn+2 = Zn(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.9758 + -delta_h +364.728 kcal/mol + -analytic 3.8951e+000 2.6835e-003 -7.1188e+003 1.0404e+000 1.1253e+006 +# -Range: 0-300 + +# Zn(Pent)+, Zn(CH3(CH2)3CO2)+ + Zn+2 + 1.0000 C4H9COOH = Zn(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.4869 + -delta_h +172.896 kcal/mol + -analytic -1.1325e+001 4.3921e-003 -3.5920e+003 4.0708e+000 7.5781e+005 +# -Range: 0-300 + +# Zn(Pent)2, Zn(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Zn+2 = Zn(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.5243 + -delta_h +308.690 kcal/mol + -analytic -1.2210e+001 1.0120e-002 -1.1570e+004 6.6228e+000 2.1453e+006 +# -Range: 0-300 + +# Zn(Prop)+, Zn(CH3CH2CO2)+ + Zn+2 + 1.0000 C2H5COOH = Zn(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.6467 + -delta_h +160.939 kcal/mol + -analytic -1.2581e+001 1.0699e-003 -1.9249e+003 4.0899e+000 4.4167e+005 +# -Range: 0-300 + +# Zn(Prop)2, Zn(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Zn+2 = Zn(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.8029 + -delta_h +285.915 kcal/mol + -analytic 5.0990e+000 6.7118e-003 -7.1926e+003 -2.0259e+000 1.2684e+006 +# -Range: 0-300 + +# a-Aminobutyric_acid, C4H9NO2 + + 2.0000 C2H5NO2 + 1.0000 H2O = C4H9NO2 + 1.5000 O2 + 1.0000 NH3 + -llnl_gamma 3.0 + log_k +8.5576 + -delta_h +138.180 kcal/mol + -analytic -1.4296e+002 -5.6984e-004 -2.6712e+004 5.0706e+001 -4.1677e+002 +# -Range: 0-300 + +# m-Toluate, C8H7O2- + + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 + -llnl_gamma 4.0 + log_k -1.9205 + -delta_h +95.350 kcal/mol + -analytic -2.1064e+002 -3.7768e-002 -1.3591e+004 7.7265e+001 -2.1201e+002 +# -Range: 0-300 + +# m-Toluic_acid, C8H8O2 + + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 + -llnl_gamma 3.0 + log_k +2.3383 + -delta_h +95.450 kcal/mol + -analytic -3.8131e+000 4.7688e-003 -2.3805e+004 1.3041e+000 6.1998e+005 +# -Range: 0-300 + +# n-Butane, C4H10 + + 2.0000 C2H6 + 0.5000 O2 = C4H10 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -471.7285 + -delta_h +36.230 kcal/mol + -analytic -4.4434e+001 -1.4522e-002 1.4959e+004 1.6121e+001 -3.5819e+005 +# -Range: 0-300 + +# n-Butylbenzene, C6H5C4H9 +# + 6.0000 H2O + 5.0000 C6H6 = C6H5C4H9 + 3.0000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -2907.6453 +# -delta_h +14.430 kcal/mol +# -analytic 6.8560e+002 1.2459e-001 -1.0249e+005 -2.5284e+002 2.3594e+006 +# -Range: 0-300 + +# n-Heptane, C7H16 + + 3.5000 C2H6 + 1.2500 O2 = C7H16 + 2.5000 H2O + -llnl_gamma 3.0 + log_k -797.97 + -delta_h +52.950 kcal/mol + -analytic 1.3006e+002 -5.8965e-003 2.2874e+004 -4.5370e+001 3.5689e+002 +# -Range: 0-300 + +# n-Heptylbenzene, C6H5C7H15 +# + 10.5000 H2O + 6.5000 C6H6 = C6H5C7H15 + 5.2500 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -3886.5811 +# -delta_h +31.090 kcal/mol +# -analytic -5.4784e+001 4.5194e-002 -1.1072e+005 8.0680e+000 -1.7277e+003 +# -Range: 0-300 + +# n-Hexane, C6H14 + + 3.0000 C2H6 + 1.0000 O2 = C6H14 + 2.0000 H2O + -llnl_gamma 3.0 + log_k -689.2922 + -delta_h +47.400 kcal/mol + -analytic -8.0362e+001 -2.8468e-002 2.9412e+004 2.9224e+001 -7.0316e+005 +# -Range: 0-300 + +# n-Hexylbenzene, C6H5C6H13 + + 3.0000 H2O + 2.0000 C6H6 = C6H5C6H13 + 1.5000 O2 + -llnl_gamma 3.0 + log_k -1186.7026 + -delta_h +25.590 kcal/mol + -analytic 3.5759e+002 6.3935e-002 -5.2899e+004 -1.3148e+002 1.2819e+006 +# -Range: 0-300 + +# n-Octane, C8H18 + + 4.0000 C2H6 + 1.5000 O2 = C8H18 + 3.0000 H2O + -llnl_gamma 3.0 + log_k -906.6918 + -delta_h +59.410 kcal/mol + -analytic -1.4173e+002 -4.6447e-002 4.5236e+004 5.1540e+001 -1.1006e+006 +# -Range: 0-300 + +# n-Octylbenzene, C6H5C8H17 +# + 12.0000 H2O + 7.0000 C6H6 = C6H5C8H17 + 6.0000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -4212.6143 +# -delta_h +36.760 kcal/mol +# -analytic 1.2934e+003 2.4001e-001 -2.0402e+005 -4.7773e+002 4.5749e+006 +# -Range: 0-300 + +# n-Pentane, C5H12 + + 2.5000 C2H6 + 0.7500 O2 = C5H12 + 1.5000 H2O + -llnl_gamma 3.0 + log_k -580.4385 + -delta_h +41.560 kcal/mol + -analytic 8.4526e+000 -1.1432e-002 1.8295e+004 -2.8367e+000 -3.1818e+005 +# -Range: 0-300 + +# n-Pentylbenzene, C6H5C5H11 +# + 7.5000 H2O + 5.5000 C6H6 = C6H5C5H11 + 3.7500 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -3233.7886 +# -delta_h +19.750 kcal/mol +# -analytic 2.9887e+002 7.2990e-002 -9.9228e+004 -1.1348e+002 1.3767e+006 +# -Range: 0-300 + +# n-Propylbenzene, C6H5C3H7 + + 1.5000 H2O + 1.5000 C6H6 = C6H5C3H7 + 0.7500 O2 + -llnl_gamma 3.0 + log_k -860.618 + -delta_h +8.630 kcal/mol + -analytic -4.3768e+000 6.3937e-003 -1.5469e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +# o-Toluate, C8H7O2- + + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 + -llnl_gamma 4.0 + log_k -3.9069 + -delta_h +94.070 kcal/mol + -analytic -2.2819e+002 -3.9422e-002 -1.3238e+004 8.3275e+001 -2.0650e+002 +# -Range: 0-300 + +# o-Toluic_acid, C8H8O2 + + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 + -llnl_gamma 3.0 + log_k -642.3493 + -delta_h +92.640 kcal/mol + -analytic 8.2106e+001 1.6240e-002 -2.9218e+004 -2.9637e+001 8.9007e+005 +# -Range: 0-300 + +# p-Toluate, C8H7O2- + + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 + -llnl_gamma 4.0 + log_k -1.6786 + -delta_h +96.160 kcal/mol + -analytic -1.9101e+002 -3.8193e-002 -1.4330e+004 7.0482e+001 -2.2355e+002 +# -Range: 0-300 + +# p-Toluic_acid, C8H8O2 + + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 + -llnl_gamma 3.0 + log_k +2.6901 + -delta_h +96.190 kcal/mol + -analytic 1.5812e+002 2.5784e-002 -3.1991e+004 -5.7207e+001 1.0103e+006 +# -Range: 0-300 + +# U(But)+2, U(CH3(CH2)2CO2)+2 + 1.0000 U+3 + 1.0000 C3H7COOH = U(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1498 + -delta_h 248.272 kcal/mol + -analytic 4.8984E+01 2.2598E-02 -5.4323E+02 -2.2538E+01 1.6299E+00 +# -Range: 0-300 + +# U(But)2+, U(CH3(CH2)2CO2)2+ + 1.0000 U+3 + 2.0000 C3H7COOH = U(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 4.5 + log_k -4.9572 + -delta_h 377.871 kcal/mol + -analytic 7.8056E+01 4.5216E-02 -5.4214E+02 -3.8131E+01 1.6380E+00 +# -Range: 0-300 + +# U(For)+2, U(CHO2)+2 + 1.0000 U+3 + 1.0000 HCOOH = U(CHO2)+2 + 1.0000 H+ + -llnl_gamma 4.5 + log_k -1.0650 + -delta_h 221.372 kj/mol + -analytic 3.4236E+01 7.8056E+01 4.5216E-02 -5.4214E+02 -3.8131E+01 1.6380E+00 +# -Range: 0-300 + +# U(For)2+, U(CHO2)2+ + 1.0000 U+3 + 2.0000 HCOOH = U(CHO2)2+ + 2.0000 H+ + -llnl_gamma 4.0 + log_k -2.2378 + -delta_h 325.914 kj/mol + -analytic 3.4236E+01 3.5094E-03 -5.4368E+02 -1.4325E+01 1.6273E+00 +# -Range: 0-300 + +# U(Pent)+2, U(CH3(CH2)3CO2)+2 + 1.0000 U+3 + 1.0000 C4H9COOH = U(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1791 + -delta_h 254.046 kj/mol + -analytic 6.0007E+01 3.2104E-02 -5.4273E+02 -2.8145E+01 1.6343E+00 +# -Range: 0-300 + +# U(Prop)+2, U(CH3CH2CO2)+2 + 1.0000 U+3 + 1.0000 C2H5COOH = U(CH3CH2CO2)+2 + 1.0000 H+ + -llnl_gamma 4.5 + log_k -2.2084 + -delta_h 242.291 kj/mol + -analytic 4.5186E+01 2.0784E-02 -5.4323E+02 -2.0809E+01 1.6310E+00 +# -Range: 0-300 + +# U(Prop)2+, U(CH3CH2CO2)2+ + 1.0000 U+3 + 2.0000 C2H5COOH = U(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 4.0 + log_k -5.3149 + -delta_h 366.155 kj/mol + -analytic 6.7383E+01 3.8662E-02 -5.4239E+02 -3.3175E+01 1.6373E+00 +# -Range: 0-300 + +3.0000 H+ + 1.0000 HCO3- + 1.0000 SO4-2 = CH3SH + 3.5 O2 # Methanethiol + -llnl_gamma 3.0 + log_k -242.047 # from supcrt92 +# Enthalpy of formation: -11.650 kcal/mol # from supcrt92 + -delta_H 360498 cal/mol # from supcrt92 + -analytic -2.03598E+03 -2.78169E-01 -6.13323E+02 7.59329E+02 1.13938E+00 +# -Range: 0-350 + +4.0000 H+ + 2.0000 HCO3- + 1.0000 SO4-2 = C2H5SH + 5.0 O2 # Ethanethiol + -llnl_gamma 3.0 + log_k -349.764 # from supcrt92 +# Enthalpy of formation: -17.820 kcal/mol # from supcrt92 + -delta_H 514876 cal/mol # from supcrt92 + -analytic -2.96331E+03 -4.22107E-01 -1.00319E+02 1.10720E+03 2.90155E-01 +# -Range: 0-350 + +5.0000 H+ + 3.0000 HCO3- + 1.0000 SO4-2 = C3H7SH + 6.5 O2 # Propanethiol + -llnl_gamma 3.0 + log_k -458.757 # from supcrt92 +# Enthalpy of formation: -23.320 kcal/mol # from supcrt92 + -delta_H 669924 cal/mol # from supcrt92 + -analytic -3.88470E+03 -5.63950E-01 -1.31641E+02 1.45265E+03 6.67442E-02 +# -Range: 0-350 + +6.0000 H+ + 4.0000 HCO3- + 1.0000 SO4-2 = C4H9SH + 8.0 O2 # Butanethiol + -llnl_gamma 3.0 + log_k -567.530 # from supcrt92 +# Enthalpy of formation: -28.630 kcal/mol # from supcrt92 + -delta_H 825162 cal/mol # from supcrt92 + -analytic -4.80261E+03 -7.05108E-01 -1.62840E+02 1.79669E+03 -1.59893E-01 +# -Range: 0-350 + +7.0000 H+ + 5.0000 HCO3- + 1.0000 SO4-2 = C5H11SH + 9.5 O2 # Pentanethiol + -llnl_gamma 3.0 + log_k -676.604 # from supcrt92 +# Enthalpy of formation: -34.530 kcal/mol # from supcrt92 + -delta_H 979810 cal/mol # from supcrt92 + -analytic -5.71970E+03 -8.46049E-01 -1.94013E+02 2.14026E+03 -3.61870E-01 +# -Range: 0-350 + +8.0000 H+ + 6.0000 HCO3- + 1.0000 SO4-2 = C6H13SH + 11.0 O2 # Hexanethiol + -llnl_gamma 3.0 + log_k -785.084 # from supcrt92 +# Enthalpy of formation: -40.200 kcal/mol # from supcrt92 + -delta_H 1134688 cal/mol # from supcrt92 + -analytic -6.63401E+03 -9.86521E-01 -2.25089E+02 2.48288E+03 -5.76590E-01 +# -Range: 0-350 + +9.0000 H+ + 7.0000 HCO3- + 1.0000 SO4-2 = C7H15SH + 12.5 O2 # Heptanethiol + -llnl_gamma 3.0 + log_k -893.762 # from supcrt92 +# Enthalpy of formation: -45.870 kcal/mol # from supcrt92 + -delta_H 1289566 cal/mol # from supcrt92 + -analytic -7.55009E+03 -1.12735E+00 -2.56223E+02 2.82618E+03 -8.06879E-01 +# -Range: 0-350 + +10.0000 H+ + 8.0000 HCO3- + 1.0000 SO4-2 = C8H17SH + 14.0 O2 # Octanethiol + -llnl_gamma 3.0 + log_k -1002.439 # from supcrt92 +# Enthalpy of formation: -51.540 kcal/mol # from supcrt92 + -delta_H 1444444 cal/mol # from supcrt92 + -analytic -8.46618E+03 -1.26818E+00 -2.87362E+02 3.16949E+03 -1.03755E+00 +# -Range: 0-350 + +11.0000 H+ + 9.0000 HCO3- + 1.0000 SO4-2 = C9H19SH + 15.5 O2 # Nonanethiol + -llnl_gamma 3.0 + log_k -1111.117 # from supcrt92 +# Enthalpy of formation: -57.210 kcal/mol # from supcrt92 + -delta_H 1599322 cal/mol # from supcrt92 + -analytic -9.38233E+03 -1.40904E+00 -3.18508E+02 3.51283E+03 -1.24321E+00 +# -Range: 0-350 + +12.0000 H+ + 10.0000 HCO3- + 1.0000 SO4-2 = C10H21SH + 17.0 O2 # Decanethiol + -llnl_gamma 3.0 + log_k -1219.795 # from supcrt92 +# Enthalpy of formation: -62.880 kcal/mol # from supcrt92 + -delta_H 1754200 cal/mol # from supcrt92 + -analytic -1.02985E+04 -1.54990E+00 -3.49643E+02 3.85617E+03 -1.48034E+00 +# -Range: 0-350 + +PHASES + +Toluene(l) # from J.Thom + C7H8 = C7H8 + log_k -2.2639168374931 + -analytic 1.9804E+01 2.0653E-02 1.5436E+00 -1.1409E+01 2.8885E-03 + +Toluene(g) # from J.Thom + C7H8 = C7H8 + log_k -.67116 + -analytic 7.43133e1 3.42616e-2 2.40651e0 -3.44352e1 -4.36135e0 + +CH4(g) # from J.Thom + CH4 = CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) + -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 + +#################################### + +#End of data entered Feb. 4, 2011 + +################################# + +# 1122 minerals + +(UO2)2As2O7 + (UO2)2As2O7 +2.0000 H+ +1.0000 H2O = + 2.0000 H2AsO4- + 2.0000 UO2++ + log_k 7.7066 + -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7 +# Enthalpy of formation: -3426 kJ/mol + -analytic -1.6147e+002 -6.3487e-002 1.0052e+004 6.2384e+001 1.5691e+002 +# -Range: 0-300 + +(UO2)2Cl3 + (UO2)2Cl3 = + 1.0000 UO2+ + 1.0000 UO2++ + 3.0000 Cl- + log_k 12.7339 + -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3 +# Enthalpy of formation: -2404.5 kJ/mol + -analytic -2.3895e+002 -9.2925e-002 1.1722e+004 9.6999e+001 1.8298e+002 +# -Range: 0-300 + +(UO2)2P2O7 + (UO2)2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -14.6827 + -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7 +# Enthalpy of formation: -4232.6 kJ/mol + -analytic -3.4581e+002 -1.3987e-001 1.0703e+004 1.3613e+002 1.6712e+002 +# -Range: 0-300 + +(UO2)3(AsO4)2 + (UO2)3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 UO2++ + log_k 9.3177 + -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2 +# Enthalpy of formation: -4689.4 kJ/mol + -analytic -1.9693e+002 -7.3236e-002 1.2936e+004 7.4631e+001 2.0192e+002 +# -Range: 0-300 + +(UO2)3(PO4)2 + (UO2)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ + log_k -14.0241 + -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2 +# Enthalpy of formation: -5491.3 kJ/mol + -analytic -3.6664e+002 -1.4347e-001 1.3486e+004 1.4148e+002 2.1054e+002 +# -Range: 0-300 + +(UO2)3(PO4)2:4H2O + (UO2)3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ + 4.0000 H2O + log_k -27.0349 + -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O +# Enthalpy of formation: -6739.1 kJ/mol + -analytic -1.5721e+002 -4.1375e-002 5.2046e+003 5.0531e+001 8.8434e+001 +# -Range: 0-200 + +(VO)3(PO4)2 + (VO)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 VO++ + log_k 48.7864 + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Acanthite + Ag2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Ag+ + log_k -36.0346 + -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite +# Enthalpy of formation: -7.55 kcal/mol + -analytic -1.6067e+002 -4.7139e-002 -7.4522e+003 6.6140e+001 -1.1624e+002 +# -Range: 0-300 + +Afwillite + Ca3Si2O4(OH)6 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 6.0000 H2O + log_k 60.0452 + -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite +# Enthalpy of formation: -1143.31 kcal/mol + -analytic 1.8353e+001 1.9014e-003 1.8478e+004 -6.6311e+000 -4.0227e+005 +# -Range: 0-300 + +Ag + Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ + log_k 7.9937 + -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag +# Enthalpy of formation: 0 kcal/mol + -analytic -1.4144e+001 -3.8466e-003 2.2642e+003 6.3388e+000 3.5334e+001 +# -Range: 0-300 + +Ag3PO4 + Ag3PO4 +1.0000 H+ = + 1.0000 HPO4-- + 3.0000 Ag+ + log_k -5.2282 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4 +# Enthalpy of formation: 0 kcal/mol + +Ahlfeldite + NiSeO3:2H2O = + 1.0000 Ni++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -4.4894 + -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite +# Enthalpy of formation: -265.07 kcal/mol + -analytic -2.6210e+001 -1.6952e-002 1.0405e+003 9.4054e+000 1.7678e+001 +# -Range: 0-200 + +Akermanite + Ca2MgSi2O7 +6.0000 H+ = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O + log_k 45.3190 + -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite +# Enthalpy of formation: -926.497 kcal/mol + -analytic -4.8295e+001 -8.5613e-003 2.0880e+004 1.3798e+001 -7.1975e+005 +# -Range: 0-300 + +Al + Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O + log_k 149.9292 + -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al +# Enthalpy of formation: 0 kJ/mol + -analytic -1.8752e+002 -4.6187e-002 5.7127e+004 6.6270e+001 -3.8952e+005 +# -Range: 0-300 + +Al2(SO4)3 + Al2(SO4)3 = + 2.0000 Al+++ + 3.0000 SO4-- + log_k 19.0535 + -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3 +# Enthalpy of formation: -3441.04 kJ/mol + -analytic -6.1001e+002 -2.4268e-001 2.9194e+004 2.4383e+002 4.5573e+002 +# -Range: 0-300 + +Al2(SO4)3:6H2O + Al2(SO4)3:6H2O = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 H2O + log_k 1.6849 + -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O +# Enthalpy of formation: -5312.06 kJ/mol + -analytic -7.1642e+002 -2.4552e-001 2.6064e+004 2.8441e+002 4.0691e+002 +# -Range: 0-300 + +AlF3 + AlF3 = + 1.0000 Al+++ + 3.0000 F- + log_k -17.2089 + -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3 +# Enthalpy of formation: -1510.4 kJ/mol + -analytic -3.9865e+002 -1.3388e-001 1.0211e+004 1.5642e+002 1.5945e+002 +# -Range: 0-300 + +Alabandite + MnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Mn++ + log_k -0.3944 + -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite +# Enthalpy of formation: -51 kcal/mol + -analytic -1.5515e+002 -4.8820e-002 4.9049e+003 6.1765e+001 7.6583e+001 +# -Range: 0-300 + +Alamosite + PbSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + 1.0000 SiO2 + log_k 5.6733 + -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite +# Enthalpy of formation: -1146.1 kJ/mol + -analytic 2.9941e+002 6.7871e-002 -8.1706e+003 -1.1582e+002 -1.3885e+002 +# -Range: 0-200 + +Albite + NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite +# Enthalpy of formation: -939.68 kcal/mol + -analytic -1.1694e+001 1.4429e-002 1.3784e+004 -7.2866e+000 -1.6136e+006 +# -Range: 0-300 + +Albite_high + NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 + log_k 4.0832 + -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high +# Enthalpy of formation: -937.05 kcal/mol + -analytic -1.8957e+001 1.3726e-002 1.4801e+004 -4.9732e+000 -1.6442e+006 +# -Range: 0-300 + +Albite_low + NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low +# Enthalpy of formation: -939.68 kcal/mol + -analytic -1.2860e+001 1.4481e-002 1.3913e+004 -6.9417e+000 -1.6256e+006 +# -Range: 0-300 + +Alstonite + BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- + log_k 2.5843 + -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite +# Enthalpy of formation: 0 kcal/mol + +Alum-K + KAl(SO4)2:12H2O = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + 12.0000 H2O + log_k -4.8818 + -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K +# Enthalpy of formation: -1447 kcal/mol + -analytic -8.8025e+002 -2.5706e-001 2.2399e+004 3.5434e+002 3.4978e+002 +# -Range: 0-300 + +Alunite + KAl3(OH)6(SO4)2 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O + log_k -0.3479 + -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite +# Enthalpy of formation: -1235.6 kcal/mol + -analytic -6.8581e+002 -2.2455e-001 2.6886e+004 2.6758e+002 4.1973e+002 +# -Range: 0-300 + +Am + Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O + log_k 169.3900 + -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am +# Enthalpy of formation: 0 kJ/mol + -analytic -6.7924e+000 -8.9873e-003 5.3327e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +Am(OH)3 + Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O + log_k 15.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Am(OH)3(am) + Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O + log_k 17.0217 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Am2(CO3)3 + Am2(CO3)3 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- + log_k -2.3699 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Am2C3 + Am2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- + log_k 503.9594 + -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3 +# Enthalpy of formation: -151 kJ/mol + -analytic 3.3907e+002 -4.2636e-003 1.4463e+005 -1.2891e+002 2.4559e+003 +# -Range: 0-200 + +Am2O3 + Am2O3 +6.0000 H+ = + 2.0000 Am+++ + 3.0000 H2O + log_k 51.7905 + -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3 +# Enthalpy of formation: -1690.4 kJ/mol + -analytic -9.2044e+001 -1.8883e-002 2.3028e+004 2.9192e+001 3.5935e+002 +# -Range: 0-300 + +AmBr3 + AmBr3 = + 1.0000 Am+++ + 3.0000 Br- + log_k 21.7826 + -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3 +# Enthalpy of formation: -810 kJ/mol + -analytic 1.0121e+001 -3.0622e-002 6.1964e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +AmCl3 + AmCl3 = + 1.0000 Am+++ + 3.0000 Cl- + log_k 14.3513 + -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 +# Enthalpy of formation: -977.8 kJ/mol + -analytic -1.5000e+001 -3.6701e-002 5.2281e+003 9.1942e+000 8.8785e+001 +# -Range: 0-200 + +AmF3 + AmF3 = + 1.0000 Am+++ + 3.0000 F- + log_k -13.1190 + -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 +# Enthalpy of formation: -1588 kJ/mol + -analytic -4.0514e+001 -3.7312e-002 4.1626e+002 1.4999e+001 7.0827e+000 +# -Range: 0-200 + +AmF4 + AmF4 = + 1.0000 Am++++ + 4.0000 F- + log_k -25.1354 + -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4 +# Enthalpy of formation: -1710 kJ/mol + -analytic -4.9592e+001 -4.5210e-002 -9.7251e+001 1.5457e+001 -1.6348e+000 +# -Range: 0-200 + +AmH2 + AmH2 +2.0000 H+ +1.0000 O2 = + 1.0000 Am++ + 2.0000 H2O + log_k 128.4208 + -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2 +# Enthalpy of formation: -175.8 kJ/mol + -analytic 3.1175e+001 -1.4062e-002 3.6259e+004 -8.1600e+000 5.6578e+002 +# -Range: 0-300 + +AmI3 + AmI3 = + 1.0000 Am+++ + 3.0000 I- + log_k 24.7301 + -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3 +# Enthalpy of formation: -612 kJ/mol + -analytic -1.3886e+001 -3.6651e-002 7.2094e+003 1.0247e+001 1.2243e+002 +# -Range: 0-200 + +AmO2 + AmO2 +4.0000 H+ = + 1.0000 Am++++ + 2.0000 H2O + log_k -9.4203 + -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2 +# Enthalpy of formation: -932.2 kJ/mol + -analytic -7.4658e+001 -1.1661e-002 4.2059e+003 2.2070e+001 6.5650e+001 +# -Range: 0-300 + +AmOBr + AmOBr +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Br- + 1.0000 H2O + log_k 13.7637 + -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr +# Enthalpy of formation: -893 kJ/mol + -analytic -4.4394e+001 -1.7071e-002 7.3438e+003 1.5605e+001 1.2472e+002 +# -Range: 0-200 + +AmOCl + AmOCl +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Cl- + 1.0000 H2O + log_k 11.3229 + -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl +# Enthalpy of formation: -949.8 kJ/mol + -analytic -1.2101e+002 -4.1027e-002 8.6801e+003 4.6651e+001 1.3548e+002 +# -Range: 0-300 + +AmOHCO3 + AmOHCO3 +2.0000 H+ = + 1.0000 Am+++ + 1.0000 H2O + 1.0000 HCO3- + log_k 3.1519 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3 +# Enthalpy of formation: 0 kcal/mol + +AmPO4(am) + AmPO4 +1.0000 H+ = + 1.0000 Am+++ + 1.0000 HPO4-- + log_k -12.4682 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am) +# Enthalpy of formation: 0 kcal/mol + +Amesite-14A + Mg4Al4Si2O10(OH)8 +20.0000 H+ = + 2.0000 SiO2 + 4.0000 Al+++ + 4.0000 Mg++ + 14.0000 H2O + log_k 75.4571 + -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A +# Enthalpy of formation: -2145.67 kcal/mol + -analytic -5.4326e+002 -1.4144e-001 5.4150e+004 1.9361e+002 8.4512e+002 +# -Range: 0-300 + +Analcime + Na.96Al.96Si2.04O6:H2O +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 2.0400 SiO2 + 2.9200 H2O + log_k 6.1396 + -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime +# Enthalpy of formation: -3296.86 kJ/mol + -analytic -6.8694e+000 6.6052e-003 9.8260e+003 -4.8540e+000 -8.8780e+005 +# -Range: 0-300 + +Analcime-dehy + Na.96Al.96Si2.04O6 +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 1.9200 H2O + 2.0400 SiO2 + log_k 12.5023 + -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy +# Enthalpy of formation: -2970.23 kJ/mol + -analytic -7.1134e+000 5.6181e-003 1.2185e+004 -5.0295e+000 -9.3890e+005 +# -Range: 0-300 + +Anatase + TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 + log_k -8.5586 + -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase +# Enthalpy of formation: -939.942 kJ/mol + +Andalusite + Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O + log_k 15.9445 + -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite +# Enthalpy of formation: -615.866 kcal/mol + -analytic -7.1115e+001 -3.2234e-002 1.2308e+004 2.2357e+001 1.9208e+002 +# -Range: 0-300 + +Andradite + Ca3Fe2(SiO4)3 +12.0000 H+ = + 2.0000 Fe+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O + log_k 33.3352 + -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite +# Enthalpy of formation: -1380.35 kcal/mol + -analytic 1.3884e+001 -2.3886e-002 1.5314e+004 -8.1606e+000 -4.2193e+005 +# -Range: 0-300 + +Anglesite + PbSO4 = + 1.0000 Pb++ + 1.0000 SO4-- + log_k -7.8527 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite +# Enthalpy of formation: -219.87 kcal/mol + -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001 +# -Range: 0-300 + +Anhydrite + CaSO4 = + 1.0000 Ca++ + 1.0000 SO4-- + log_k -4.3064 + -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite +# Enthalpy of formation: -342.76 kcal/mol + -analytic -2.0986e+002 -7.8823e-002 5.0969e+003 8.5642e+001 7.9594e+001 +# -Range: 0-300 + +Annite + KFe3AlSi3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Fe++ + 3.0000 SiO2 + 6.0000 H2O + log_k 29.4693 + -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite +# Enthalpy of formation: -1232.19 kcal/mol + -analytic -4.0186e+001 -1.4238e-002 1.8929e+004 7.9859e+000 -8.4343e+005 +# -Range: 0-300 + +Anorthite + CaAl2(SiO4)2 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 4.0000 H2O + log_k 26.5780 + -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite +# Enthalpy of formation: -1007.55 kcal/mol + -analytic 3.9717e-001 -1.8751e-002 1.4897e+004 -6.3078e+000 -2.3885e+005 +# -Range: 0-300 + +Antarcticite + CaCl2:6H2O = + 1.0000 Ca++ + 2.0000 Cl- + 6.0000 H2O + log_k 4.0933 + -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite +# Enthalpy of formation: 0 kcal/mol + +Anthophyllite + Mg7Si8O22(OH)2 +14.0000 H+ = + 7.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 + log_k 66.7965 + -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite +# Enthalpy of formation: -2888.75 kcal/mol + -analytic -1.2865e+002 1.9705e-002 5.4853e+004 1.9444e+001 -3.8080e+006 +# -Range: 0-300 + +Antigorite +# Mg48Si24O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O + Mg48Si34O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O + log_k 477.1943 + -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite +# Enthalpy of formation: -17070.9 kcal/mol + -analytic -8.1630e+002 -6.7780e-002 2.5998e+005 2.2029e+002 -9.3275e+006 +# -Range: 0-300 + +Antlerite + Cu3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cu++ + 4.0000 H2O + log_k 8.7302 + -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite +# Enthalpy of formation: 0 kcal/mol + +Aphthitalite + NaK3(SO4)2 = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 K+ + log_k -3.8878 + -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite +# Enthalpy of formation: 0 kcal/mol + +Aragonite + CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- + log_k 1.9931 + -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite +# Enthalpy of formation: -288.531 kcal/mol + -analytic -1.4934e+002 -4.8043e-002 4.9089e+003 6.0284e+001 7.6644e+001 +# -Range: 0-300 + +Arcanite + K2SO4 = + 1.0000 SO4-- + 2.0000 K+ + log_k -1.8008 + -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite +# Enthalpy of formation: -1437.78 kJ/mol + -analytic -1.6428e+002 -6.7762e-002 1.9879e+003 7.1116e+001 3.1067e+001 +# -Range: 0-300 + +Arsenolite + As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- + log_k -19.8365 + -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite +# Enthalpy of formation: -656.619 kJ/mol + -analytic 5.1917e+000 -1.9397e-002 -6.0894e+003 4.7458e-001 -1.0341e+002 +# -Range: 0-200 + +Arsenopyrite + FeAsS +1.5000 H2O +0.5000 H+ = + 0.5000 AsH3 + 0.5000 H2AsO3- + 1.0000 Fe++ + 1.0000 HS- + log_k -14.4453 + -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite +# Enthalpy of formation: -42.079 kJ/mol + +Artinite + Mg2CO3(OH)2:3H2O +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Mg++ + 5.0000 H2O + log_k 19.6560 + -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite +# Enthalpy of formation: -698.043 kcal/mol + -analytic -2.8614e+002 -6.7344e-002 1.5230e+004 1.1104e+002 2.3773e+002 +# -Range: 0-300 + +As + As +1.5000 H2O +0.7500 O2 = + 1.0000 H+ + 1.0000 H2AsO3- + log_k 42.7079 + -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As +# Enthalpy of formation: 0 kJ/mol + -analytic -3.4700e+001 -3.1772e-002 1.3788e+004 1.6411e+001 2.1517e+002 +# -Range: 0-300 + +As2O5 + As2O5 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO4- + log_k 2.1601 + -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5 +# Enthalpy of formation: -924.87 kJ/mol + -analytic -1.4215e+002 -6.3459e-002 4.1222e+003 6.0369e+001 6.4365e+001 +# -Range: 0-300 + +As4O6(cubi) + As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- + log_k -39.7636 + -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi) +# Enthalpy of formation: -1313.94 kJ/mol + -analytic -2.6300e+002 -1.1822e-001 -4.9004e+003 1.1108e+002 -7.6389e+001 +# -Range: 0-300 + +As4O6(mono) + As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- + log_k -40.0375 + -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono) +# Enthalpy of formation: -1309.6 kJ/mol + -analytic 9.2518e+000 -3.8823e-002 -1.1985e+004 9.9966e-001 -2.0352e+002 +# -Range: 0-200 + +Atacamite + Cu4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Cu++ + 6.0000 H2O + log_k 14.2836 + -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite +# Enthalpy of formation: -1654.43 kJ/mol + -analytic -2.6623e+002 -4.8121e-002 1.5315e+004 9.8395e+001 2.6016e+002 +# -Range: 0-200 + +Au + Au +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Au+ + log_k -7.0864 + -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au +# Enthalpy of formation: 0 kcal/mol + -analytic -7.6610e-001 -2.8520e-003 -3.0861e+003 1.9705e+000 -4.8156e+001 +# -Range: 0-300 + +Autunite-H + H2(UO2)2(PO4)2 = + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -25.3372 + -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H +# Enthalpy of formation: -4590.3 kJ/mol + -analytic -3.2179e+001 -3.8038e-002 -6.8629e+002 8.2724e+000 -1.1644e+001 +# -Range: 0-200 + +Azurite + Cu3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Cu++ + log_k 9.1607 + -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite +# Enthalpy of formation: -390.1 kcal/mol + -analytic -4.4042e+002 -1.1934e-001 1.8053e+004 1.7158e+002 2.8182e+002 +# -Range: 0-300 + +B + B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 + log_k 109.5654 + -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B +# Enthalpy of formation: 0 kJ/mol + -analytic 8.0471e+001 1.2577e-003 2.9653e+004 -2.8593e+001 4.6268e+002 +# -Range: 0-300 + +B2O3 + B2O3 +3.0000 H2O = + 2.0000 B(OH)3 + log_k 5.5464 + -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3 +# Enthalpy of formation: -1273.5 kJ/mol + -analytic 9.0905e+001 5.5365e-003 -2.6629e+003 -3.1553e+001 -4.1578e+001 +# -Range: 0-300 + +Ba + Ba +2.0000 H+ +0.5000 O2 = + 1.0000 Ba++ + 1.0000 H2O + log_k 141.2465 + -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba +# Enthalpy of formation: 0 kJ/mol + -analytic -2.5033e+001 -1.3917e-002 4.2849e+004 1.0786e+001 6.6863e+002 +# -Range: 0-300 + +Ba(OH)2:8H2O + Ba(OH)2:8H2O +2.0000 H+ = + 1.0000 Ba++ + 10.0000 H2O + log_k 24.4911 + -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O +# Enthalpy of formation: -3340.59 kJ/mol + -analytic -2.3888e+002 -1.5791e-003 1.4097e+004 8.7518e+001 2.3947e+002 +# -Range: 0-200 + +Ba2Si3O8 + Ba2Si3O8 +4.0000 H+ = + 2.0000 Ba++ + 2.0000 H2O + 3.0000 SiO2 + log_k 23.3284 + -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8 +# Enthalpy of formation: -4184.73 kJ/mol + -analytic -8.7226e+001 9.3125e-003 2.3147e+004 2.2012e+001 -2.1714e+006 +# -Range: 0-300 + +Ba2SiO4 + Ba2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ba++ + 2.0000 H2O + log_k 44.5930 + -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 +# Enthalpy of formation: -2287.46 kJ/mol + -analytic -7.0350e+000 -5.1744e-003 1.4786e+004 3.1091e+000 -3.6972e+005 +# -Range: 0-300 + +Ba2U2O7 + Ba2U2O7 +6.0000 H+ = + 2.0000 Ba++ + 2.0000 UO2+ + 3.0000 H2O + log_k 36.4635 + -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7 +# Enthalpy of formation: -3740 kJ/mol + -analytic -9.2562e+001 5.3866e-003 1.6852e+004 2.8647e+001 2.8621e+002 +# -Range: 0-200 + +Ba3UO6 + Ba3UO6 +8.0000 H+ = + 1.0000 UO2++ + 3.0000 Ba++ + 4.0000 H2O + log_k 94.3709 + -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6 +# Enthalpy of formation: -3210.4 kJ/mol + -analytic -1.3001e+002 -1.7395e-002 3.3977e+004 4.6715e+001 5.7703e+002 +# -Range: 0-200 + +BaBr2 + BaBr2 = + 1.0000 Ba++ + 2.0000 Br- + log_k 5.6226 + -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2 +# Enthalpy of formation: -757.262 kJ/mol + -analytic -1.7689e+002 -7.1918e-002 4.7187e+003 7.6010e+001 7.3683e+001 +# -Range: 0-300 + +BaBr2:2H2O + BaBr2:2H2O = + 1.0000 Ba++ + 2.0000 Br- + 2.0000 H2O + log_k 2.2523 + -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O +# Enthalpy of formation: -1366.1 kJ/mol + -analytic -1.5506e+001 -1.6281e-002 -8.5727e+002 1.0296e+001 -1.4552e+001 +# -Range: 0-200 + +BaCl2 + BaCl2 = + 1.0000 Ba++ + 2.0000 Cl- + log_k 2.2707 + -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2 +# Enthalpy of formation: -858.647 kJ/mol + -analytic -2.0393e+002 -7.8925e-002 4.8846e+003 8.6204e+001 7.6280e+001 +# -Range: 0-300 + +BaCl2:2H2O + BaCl2:2H2O = + 1.0000 Ba++ + 2.0000 Cl- + 2.0000 H2O + log_k 0.2459 + -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O +# Enthalpy of formation: -1460.04 kJ/mol + -analytic -2.0350e+002 -7.3577e-002 3.7914e+003 8.6051e+001 5.9221e+001 +# -Range: 0-300 + +BaCl2:H2O + BaCl2:H2O = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 Cl- + log_k 0.8606 + -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O +# Enthalpy of formation: -1160.54 kJ/mol + -analytic -1.9572e+002 -7.3938e-002 4.0553e+003 8.2842e+001 6.3336e+001 +# -Range: 0-300 + +BaCrO4 + BaCrO4 = + 1.0000 Ba++ + 1.0000 CrO4-- + log_k -9.9322 + -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4 +# Enthalpy of formation: -345.293 kcal/mol + -analytic 2.3142e+001 -1.6617e-002 -3.6883e+003 -6.3687e+000 -6.2640e+001 +# -Range: 0-200 + +BaHPO4 + BaHPO4 = + 1.0000 Ba++ + 1.0000 HPO4-- + log_k -7.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 +# Enthalpy of formation: 0 kcal/mol + +BaI2 + BaI2 = + 1.0000 Ba++ + 2.0000 I- + log_k 11.0759 + -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2 +# Enthalpy of formation: -605.408 kJ/mol + -analytic -1.7511e+002 -7.2206e-002 5.8696e+003 7.5974e+001 9.1641e+001 +# -Range: 0-300 + +BaMnO4 + BaMnO4 = + 1.0000 Ba++ + 1.0000 MnO4-- + log_k -10.0900 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 +# Enthalpy of formation: 0 kcal/mol + +BaO + BaO +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + log_k 47.8036 + -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO +# Enthalpy of formation: -553.298 kJ/mol + -analytic -7.3273e+001 -1.7149e-002 1.6811e+004 2.8560e+001 -7.7510e+004 +# -Range: 0-300 + +BaS + BaS +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HS- + log_k 16.2606 + -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS +# Enthalpy of formation: -460.852 kJ/mol + -analytic -1.1819e+002 -4.3420e-002 7.4296e+003 4.9489e+001 1.1597e+002 +# -Range: 0-300 + +BaSeO3 + BaSeO3 = + 1.0000 Ba++ + 1.0000 SeO3-- + log_k -6.5615 + -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3 +# Enthalpy of formation: -1041.27 kJ/mol + -analytic 2.9742e+001 -1.7073e-002 -2.4532e+003 -9.2936e+000 -4.1669e+001 +# -Range: 0-200 + +BaSeO4 + BaSeO4 = + 1.0000 Ba++ + 1.0000 SeO4-- + log_k -7.4468 + -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4 +# Enthalpy of formation: -1145.77 kJ/mol + -analytic 2.4274e+001 -1.6289e-002 -2.8520e+003 -6.9949e+000 -4.8439e+001 +# -Range: 0-200 + +BaSiF6 + BaSiF6 +2.0000 H2O = + 1.0000 Ba++ + 1.0000 SiO2 + 4.0000 H+ + 6.0000 F- + log_k -32.1771 + -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6 +# Enthalpy of formation: -2951.01 kJ/mol + -analytic -6.4766e+000 -3.8410e-002 0.0000e+000 0.0000e+000 -1.2701e+006 +# -Range: 0-200 + +BaU2O7 + BaU2O7 +6.0000 H+ = + 1.0000 Ba++ + 2.0000 UO2++ + 3.0000 H2O + log_k 21.9576 + -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7 +# Enthalpy of formation: -3237.2 kJ/mol + -analytic -1.2254e+002 -1.0941e-002 1.4452e+004 4.0125e+001 2.4546e+002 +# -Range: 0-200 + +BaUO4 + BaUO4 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 UO2++ + 2.0000 H2O + log_k 18.2007 + -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4 +# Enthalpy of formation: -1993.8 kJ/mol + -analytic -6.7113e+001 -1.6340e-002 8.7592e+003 2.4571e+001 1.3670e+002 +# -Range: 0-300 + +BaZrO3 + BaZrO3 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 1.0000 Zr(OH)2++ + log_k -94.4716 + -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3 +# Enthalpy of formation: -578.27 kcal/mol + -analytic -5.3606e+001 -1.0096e-002 -2.4894e+004 1.8446e+001 -4.2271e+002 +# -Range: 0-200 + +Baddeleyite + ZrO2 +2.0000 H+ = + 1.0000 Zr(OH)2++ + log_k -7.9405 + -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite +# Enthalpy of formation: -1100.56 kJ/mol + -analytic -2.5188e-001 -4.6374e-003 -1.0635e+003 -1.1055e+000 -1.6595e+001 +# -Range: 0-300 + +Barite + BaSO4 = + 1.0000 Ba++ + 1.0000 SO4-- + log_k -9.9711 + -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite +# Enthalpy of formation: -352.1 kcal/mol + -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001 +# -Range: 0-300 + +Barytocalcite + BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- + log_k 2.7420 + -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite +# Enthalpy of formation: 0 kcal/mol + +Bassanite + CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- + log_k -3.6615 + -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite +# Enthalpy of formation: -1576.89 kJ/mol + -analytic -2.2010e+002 -8.0230e-002 5.5092e+003 8.9651e+001 8.6031e+001 +# -Range: 0-300 + +Bassetite + Fe(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -17.7240 + -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite +# Enthalpy of formation: -1099.33 kcal/mol + -analytic -5.7788e+001 -4.5400e-002 4.0119e+003 1.6216e+001 6.8147e+001 +# -Range: 0-200 + +Be + Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O + log_k 104.2077 + -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be +# Enthalpy of formation: 0 kJ/mol + -analytic -9.3960e+001 -2.4749e-002 3.6714e+004 3.3295e+001 5.7291e+002 +# -Range: 0-300 + +Be13U + Be13U +30.0000 H+ +7.5000 O2 = + 1.0000 U++++ + 13.0000 Be++ + 15.0000 H2O + log_k 1504.5350 + -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U +# Enthalpy of formation: -163.6 kJ/mol + -analytic -1.2388e+003 -3.2848e-001 5.2816e+005 4.3222e+002 8.2419e+003 +# -Range: 0-300 + +Beidellite-Ca + Ca.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.5914 + -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca +# Enthalpy of formation: -1370.66 kcal/mol + -analytic 2.3887e+001 4.4178e-003 1.5296e+004 -2.2343e+001 -1.4025e+006 +# -Range: 0-300 + +Beidellite-Cs + Cs.33Si3.67Al2.33O10(OH)2 +7.3200 H+ = + 0.3300 Cs+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.1541 + -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs +# Enthalpy of formation: -1372.59 kcal/mol + -analytic 2.1244e+001 2.1705e-003 1.4504e+004 -2.0250e+001 -1.3712e+006 +# -Range: 0-300 + +Beidellite-H + H.33Al2.33Si3.67O10(OH)2 +6.9900 H+ = + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 4.6335 + -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H +# Enthalpy of formation: -1351.1 kcal/mol + -analytic 5.4070e+000 3.4064e-003 1.6284e+004 -1.6028e+001 -1.5014e+006 +# -Range: 0-300 + +Beidellite-K + K.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 K+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.3088 + -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K +# Enthalpy of formation: -1371.9 kcal/mol + -analytic 1.0792e+001 3.4419e-003 1.5760e+004 -1.7333e+001 -1.4779e+006 +# -Range: 0-300 + +Beidellite-Mg + Mg.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Mg++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.5537 + -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg +# Enthalpy of formation: -1366.89 kcal/mol + -analytic 1.3375e+001 3.0420e-003 1.5947e+004 -1.8728e+001 -1.4242e+006 +# -Range: 0-300 + +Beidellite-Na + Na.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Na+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.6473 + -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na +# Enthalpy of formation: -1369.76 kcal/mol + -analytic 1.1504e+001 3.9871e-003 1.5818e+004 -1.7762e+001 -1.4485e+006 +# -Range: 0-300 + +Berlinite + AlPO4 +1.0000 H+ = + 1.0000 Al+++ + 1.0000 HPO4-- + log_k -7.2087 + -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite +# Enthalpy of formation: -1733.85 kJ/mol + -analytic -2.8134e+002 -9.9933e-002 1.0308e+004 1.0883e+002 1.6094e+002 +# -Range: 0-300 + +Berndtite + SnS2 = + 1.0000 S2-- + 1.0000 Sn++ + log_k -34.5393 + -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite +# Enthalpy of formation: -36.7 kcal/mol + -analytic -2.0311e+002 -7.6462e-002 -4.9879e+003 8.4082e+001 -7.7772e+001 +# -Range: 0-300 + +Bieberite + CoSO4:7H2O = + 1.0000 Co++ + 1.0000 SO4-- + 7.0000 H2O + log_k -2.5051 + -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite +# Enthalpy of formation: -2980.02 kJ/mol + -analytic -2.6405e+002 -7.2497e-002 6.6673e+003 1.0538e+002 1.0411e+002 +# -Range: 0-300 + +Birnessite + Mn8O14:5H2O +4.0000 H+ = + 3.0000 MnO4-- + 5.0000 Mn++ + 7.0000 H2O + log_k -85.5463 + -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite +# Enthalpy of formation: 0 kcal/mol + +Bischofite + MgCl2:6H2O = + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O + log_k 4.3923 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite +# Enthalpy of formation: 0 kcal/mol + +Bixbyite + Mn2O3 +6.0000 H+ = + 2.0000 Mn+++ + 3.0000 H2O + log_k -0.9655 + -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite +# Enthalpy of formation: -958.971 kJ/mol + -analytic -1.1600e+002 -2.8056e-003 1.3418e+004 2.8639e+001 2.0941e+002 +# -Range: 0-300 + +Bloedite + Na2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O + log_k -2.4777 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite +# Enthalpy of formation: 0 kcal/mol + +Boehmite + AlO2H +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O + log_k 7.5642 + -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite +# Enthalpy of formation: -238.24 kcal/mol + -analytic -1.2196e+002 -3.1138e-002 8.8643e+003 4.4075e+001 1.3835e+002 +# -Range: 0-300 + +Boltwoodite + K(H3O)(UO2)SiO4 +3.0000 H+ = + 1.0000 K+ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O + log_k 14.8857 + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite +# Enthalpy of formation: 0 kcal/mol + +Boltwoodite-Na + Na.7K.3(H3O)(UO2)SiO4:H2O +3.0000 H+ = + 0.3000 K+ + 0.7000 Na+ + 1.0000 SiO2 + 1.0000 UO2++ + 4.0000 H2O + log_k 14.5834 + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na +# Enthalpy of formation: 0 kcal/mol + +Borax + Na2(B4O5(OH)4):8H2O +2.0000 H+ = + 2.0000 Na+ + 4.0000 B(OH)3 + 5.0000 H2O + log_k 12.0395 + -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax +# Enthalpy of formation: -6288.44 kJ/mol + -analytic 7.8374e+001 1.9328e-002 -5.3279e+003 -2.1914e+001 -8.3160e+001 +# -Range: 0-300 + +Boric_acid + B(OH)3 = + 1.0000 B(OH)3 + log_k -0.1583 + -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid +# Enthalpy of formation: -1094.8 kJ/mol + -analytic 3.9122e+001 6.4058e-003 -2.2525e+003 -1.3592e+001 -3.5160e+001 +# -Range: 0-300 + +Bornite + Cu5FeS4 +4.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 4.0000 Cu+ + 4.0000 HS- + log_k -102.4369 + -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite +# Enthalpy of formation: -79.922 kcal/mol + -analytic -7.0495e+002 -2.0082e-001 -9.1376e+003 2.8004e+002 -1.4238e+002 +# -Range: 0-300 + +Brezinaite + Cr3S4 +4.0000 H+ = + 1.0000 Cr++ + 2.0000 Cr+++ + 4.0000 HS- + log_k 2.7883 + -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite +# Enthalpy of formation: -111.9 kcal/mol + -analytic -7.0528e+001 -3.6568e-002 1.0598e+004 1.9665e+001 1.8000e+002 +# -Range: 0-200 + +Brochantite + Cu4(SO4)(OH)6 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Cu++ + 6.0000 H2O + log_k 15.4363 + -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite +# Enthalpy of formation: -2198.72 kJ/mol + -analytic -2.3609e+002 -3.9046e-002 1.5970e+004 8.4701e+001 2.7127e+002 +# -Range: 0-200 + +Bromellite + BeO +2.0000 H+ = + 1.0000 Be++ + 1.0000 H2O + log_k 1.1309 + -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite +# Enthalpy of formation: -609.4 kJ/mol + -analytic 1.4790e+002 -4.6004e-001 -3.2577e+004 4.0273e+001 -5.0837e+002 +# -Range: 0-300 + +Brucite + Mg(OH)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 H2O + log_k 16.2980 + -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite +# Enthalpy of formation: -221.39 kcal/mol + -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002 +# -Range: 0-300 + +Brushite + CaHPO4:2H2O = + 1.0000 Ca++ + 1.0000 HPO4-- + 2.0000 H2O + log_k 6.5500 + -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite +# Enthalpy of formation: 0 kcal/mol + +Bunsenite + NiO +2.0000 H+ = + 1.0000 H2O + 1.0000 Ni++ + log_k 12.4719 + -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite +# Enthalpy of formation: -57.3 kcal/mol + -analytic -8.1664e+001 -1.9796e-002 7.4064e+003 3.0385e+001 1.1559e+002 +# -Range: 0-300 + +Burkeite + Na6CO3(SO4)2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 SO4-- + 6.0000 Na+ + log_k 9.4866 + -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite +# Enthalpy of formation: 0 kcal/mol + +C + C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + log_k 64.1735 + -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C +# Enthalpy of formation: 0 kcal/mol + -analytic -3.5556e+001 -3.3691e-002 1.9774e+004 1.7548e+001 3.0856e+002 +# -Range: 0-300 + +Ca + Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O + log_k 139.8465 + -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca +# Enthalpy of formation: 0 kJ/mol + -analytic -1.1328e+002 -2.6554e-002 4.7638e+004 4.1989e+001 -2.3545e+005 +# -Range: 0-300 + +Ca-Al_Pyroxene + CaAl2SiO6 +8.0000 H+ = + 1.0000 Ca++ + 1.0000 SiO2 + 2.0000 Al+++ + 4.0000 H2O + log_k 35.9759 + -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene +# Enthalpy of formation: -783.793 kcal/mol + -analytic -1.4664e+002 -5.0409e-002 2.1045e+004 5.1318e+001 3.2843e+002 +# -Range: 0-300 + +Ca2Al2O5:8H2O + Ca2Al2O5:8H2O +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 13.0000 H2O + log_k 59.5687 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O +# Enthalpy of formation: 0 kcal/mol + +Ca2Cl2(OH)2:H2O + Ca2Cl2(OH)2:H2O +2.0000 H+ = + 2.0000 Ca++ + 2.0000 Cl- + 3.0000 H2O + log_k 26.2901 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O +# Enthalpy of formation: 0 kcal/mol + +Ca2V2O7 + Ca2V2O7 +1.0000 H2O = + 2.0000 Ca++ + 2.0000 H+ + 2.0000 VO4--- + log_k -39.7129 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7 +# Enthalpy of formation: -3083.46 kJ/mol + +Ca3(AsO4)2 + Ca3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Ca++ + log_k 17.8160 + -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 +# Enthalpy of formation: -3298.41 kJ/mol + -analytic -1.4011e+002 -4.2945e-002 1.0981e+004 5.4107e+001 1.8652e+002 +# -Range: 0-200 + +Ca3Al2O6 + Ca3Al2O6 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 6.0000 H2O + log_k 113.0460 + -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 +# Enthalpy of formation: -857.492 kcal/mol + -analytic -2.7163e+002 -5.2897e-002 5.0815e+004 9.2946e+001 8.6300e+002 +# -Range: 0-200 + +Ca3V2O8 + Ca3V2O8 = + 2.0000 VO4--- + 3.0000 Ca++ + log_k -18.3234 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8 +# Enthalpy of formation: -3778.1 kJ/mol + +Ca4Al2Fe2O10 + Ca4Al2Fe2O10 +20.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe+++ + 4.0000 Ca++ + 10.0000 H2O + log_k 140.5050 + -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 +# Enthalpy of formation: -1211 kcal/mol + -analytic -4.1808e+002 -8.2787e-002 7.0288e+004 1.4043e+002 1.1937e+003 +# -Range: 0-200 + +Ca4Al2O7:13H2O + Ca4Al2O7:13H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 20.0000 H2O + log_k 107.2537 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O +# Enthalpy of formation: 0 kcal/mol + +Ca4Al2O7:19H2O + Ca4Al2O7:19H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 26.0000 H2O + log_k 103.6812 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O +# Enthalpy of formation: 0 kcal/mol + +Ca4Cl2(OH)6:13H2O + Ca4Cl2(OH)6:13H2O +6.0000 H+ = + 2.0000 Cl- + 4.0000 Ca++ + 19.0000 H2O + log_k 68.3283 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O +# Enthalpy of formation: 0 kcal/mol + +CaAl2O4 + CaAl2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 H2O + log_k 46.9541 + -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4 +# Enthalpy of formation: -555.996 kcal/mol + -analytic -3.0378e+002 -7.9356e-002 3.0096e+004 1.1049e+002 4.6971e+002 +# -Range: 0-300 + +CaAl2O4:10H2O + CaAl2O4:10H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 14.0000 H2O + log_k 37.9946 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O +# Enthalpy of formation: 0 kcal/mol + +CaAl4O7 + CaAl4O7 +14.0000 H+ = + 1.0000 Ca++ + 4.0000 Al+++ + 7.0000 H2O + log_k 68.6138 + -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7 +# Enthalpy of formation: -951.026 kcal/mol + -analytic -3.1044e+002 -6.7078e-002 4.4566e+004 1.0085e+002 7.5689e+002 +# -Range: 0-200 + +CaSO4:0.5H2O(beta) + CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- + log_k -3.4934 + -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta) +# Enthalpy of formation: -1574.8 kJ/mol + -analytic -2.3054e+002 -8.2832e-002 5.9132e+003 9.3705e+001 9.2338e+001 +# -Range: 0-300 + +CaSeO3:2H2O + CaSeO3:2H2O = + 1.0000 Ca++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -4.6213 + -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O +# Enthalpy of formation: -384.741 kcal/mol + -analytic -4.1771e+001 -2.0735e-002 9.7870e+002 1.6180e+001 1.6634e+001 +# -Range: 0-200 + +CaSeO4 + CaSeO4 = + 1.0000 Ca++ + 1.0000 SeO4-- + log_k -3.0900 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 +# Enthalpy of formation: 0 kcal/mol + +CaUO4 + CaUO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 UO2++ + 2.0000 H2O + log_k 15.9420 + -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 +# Enthalpy of formation: -2002.3 kJ/mol + -analytic -8.7902e+001 -1.9810e-002 9.2354e+003 3.1832e+001 1.4414e+002 +# -Range: 0-300 + +CaV2O6 + CaV2O6 +2.0000 H2O = + 1.0000 Ca++ + 2.0000 VO4--- + 4.0000 H+ + log_k -51.3617 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6 +# Enthalpy of formation: -2329.34 kJ/mol + +CaZrO3 + CaZrO3 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 Zr(OH)2++ + log_k -148.5015 + -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3 +# Enthalpy of formation: -650.345 kcal/mol + -analytic -7.7908e+001 -1.4388e-002 -3.9635e+004 2.6932e+001 -6.7303e+002 +# -Range: 0-200 + +Cadmoselite + CdSe = + 1.0000 Cd++ + 1.0000 Se-- + log_k -33.8428 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite +# Enthalpy of formation: -34.6 kcal/mol + -analytic -5.3432e+001 -1.3973e-002 -5.8989e+003 1.7591e+001 -9.2031e+001 +# -Range: 0-300 + +Calcite + CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- + log_k 1.8487 + -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite +# Enthalpy of formation: -288.552 kcal/mol + -analytic -1.4978e+002 -4.8370e-002 4.8974e+003 6.0458e+001 7.6464e+001 +# -Range: 0-300 + +Calomel + Hg2Cl2 = + 1.0000 Hg2++ + 2.0000 Cl- + log_k -17.8241 + -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel +# Enthalpy of formation: -265.37 kJ/mol + -analytic -4.8868e+001 -2.5540e-002 -2.8439e+003 1.9475e+001 -4.8277e+001 +# -Range: 0-200 + +Carnallite + KMgCl3:6H2O = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + 6.0000 H2O + log_k 4.2721 + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite +# Enthalpy of formation: 0 kcal/mol + +Carnotite + K2(UO2)2(VO4)2 = + 2.0000 K+ + 2.0000 UO2++ + 2.0000 VO4--- + log_k -56.3811 + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite +# Enthalpy of formation: -1173.9 kJ/mol + +Cassiterite + SnO2 +2.0000 H+ = + 0.5000 O2 + 1.0000 H2O + 1.0000 Sn++ + log_k -46.1203 + -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite +# Enthalpy of formation: -138.8 kcal/mol + -analytic -8.9264e+001 -1.5743e-002 -1.1497e+004 3.4917e+001 -1.7937e+002 +# -Range: 0-300 + +Cattierite + CoS2 = + 1.0000 Co++ + 1.0000 S2-- + log_k -29.9067 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite +# Enthalpy of formation: -36.589 kcal/mol + -analytic -2.1970e+002 -7.8585e-002 -1.9592e+003 8.8809e+001 -3.0507e+001 +# -Range: 0-300 + +Cd + Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O + log_k 56.6062 + -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd +# Enthalpy of formation: 0 kJ/mol + -analytic -7.2027e+001 -2.0250e-002 2.0474e+004 2.6814e+001 -3.2348e+004 +# -Range: 0-300 + +Cd(BO2)2 + Cd(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Cd++ + 2.0000 B(OH)3 + log_k 9.8299 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2 +# Enthalpy of formation: 0 kcal/mol + +Cd(IO3)2 + Cd(IO3)2 = + 1.0000 Cd++ + 2.0000 IO3- + log_k -7.5848 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2 +# Enthalpy of formation: 0 kcal/mol + +Cd(OH)2 + Cd(OH)2 +2.0000 H+ = + 1.0000 Cd++ + 2.0000 H2O + log_k 13.7382 + -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2 +# Enthalpy of formation: -560.55 kJ/mol + -analytic -7.7001e+001 -6.9251e-003 7.4684e+003 2.7380e+001 1.2685e+002 +# -Range: 0-200 + +Cd(OH)Cl + Cd(OH)Cl +1.0000 H+ = + 1.0000 Cd++ + 1.0000 Cl- + 1.0000 H2O + log_k 3.5435 + -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl +# Enthalpy of formation: -498.427 kJ/mol + -analytic -4.5477e+001 -1.5809e-002 2.5333e+003 1.8279e+001 4.3035e+001 +# -Range: 0-200 + +Cd3(AsO4)2 + Cd3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cd++ + log_k 4.0625 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol + +Cd3(PO4)2 + Cd3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cd++ + log_k -7.8943 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Cd3(SO4)(OH)4 + Cd3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cd++ + 4.0000 H2O + log_k 22.5735 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4 +# Enthalpy of formation: 0 kcal/mol + +Cd3(SO4)2(OH)2 + Cd3(SO4)2(OH)2 +2.0000 H+ = + 2.0000 H2O + 2.0000 SO4-- + 3.0000 Cd++ + log_k 6.7180 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 +# Enthalpy of formation: 0 kcal/mol + +CdBr2 + CdBr2 = + 1.0000 Cd++ + 2.0000 Br- + log_k -1.8470 + -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 +# Enthalpy of formation: -316.229 kJ/mol + -analytic 1.3056e+000 -2.0628e-002 -1.3318e+003 3.0126e+000 -2.2616e+001 +# -Range: 0-200 + +CdBr2:4H2O + CdBr2:4H2O = + 1.0000 Cd++ + 2.0000 Br- + 4.0000 H2O + log_k -2.3378 + -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O +# Enthalpy of formation: -1492.54 kJ/mol + -analytic -1.0038e+002 -2.1045e-002 1.6896e+003 3.9864e+001 2.8726e+001 +# -Range: 0-200 + +CdCl2 + CdCl2 = + 1.0000 Cd++ + 2.0000 Cl- + log_k -0.6474 + -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 +# Enthalpy of formation: -391.518 kJ/mol + -analytic -1.5230e+001 -2.4574e-002 -8.1017e+001 8.9599e+000 -1.3702e+000 +# -Range: 0-200 + +CdCl2(NH3)2 + CdCl2(NH3)2 = + 1.0000 Cd++ + 2.0000 Cl- + 2.0000 NH3 + log_k -8.7864 + -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2 +# Enthalpy of formation: -636.265 kJ/mol + -analytic -5.5283e+001 -2.1791e-002 -2.1150e+003 2.4279e+001 -3.5896e+001 +# -Range: 0-200 + +CdCl2(NH3)4 + CdCl2(NH3)4 = + 1.0000 Cd++ + 2.0000 Cl- + 4.0000 NH3 + log_k -6.8044 + -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4 +# Enthalpy of formation: -817.198 kJ/mol + -analytic -9.5682e+001 -1.8853e-002 -8.3875e+002 3.9322e+001 -1.4210e+001 +# -Range: 0-200 + +CdCl2(NH3)6 + CdCl2(NH3)6 = + 1.0000 Cd++ + 2.0000 Cl- + 6.0000 NH3 + log_k -4.7524 + -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6 +# Enthalpy of formation: -995.376 kJ/mol + -analytic -1.3662e+002 -1.5941e-002 5.8572e+002 5.4415e+001 9.9937e+000 +# -Range: 0-200 + +CdCl2:H2O + CdCl2:H2O = + 1.0000 Cd++ + 1.0000 H2O + 2.0000 Cl- + log_k -1.6747 + -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O +# Enthalpy of formation: -688.446 kJ/mol + -analytic -4.1097e+001 -2.4685e-002 5.2687e+002 1.8188e+001 8.9615e+000 +# -Range: 0-200 + +CdCr2O4 + CdCr2O4 +8.0000 H+ = + 1.0000 Cd++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 14.9969 + -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4 +# Enthalpy of formation: -344.3 kcal/mol + -analytic -1.7446e+002 -9.1086e-003 1.9223e+004 5.1605e+001 3.2650e+002 +# -Range: 0-200 + +CdF2 + CdF2 = + 1.0000 Cd++ + 2.0000 F- + log_k -1.1464 + -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2 +# Enthalpy of formation: -700.529 kJ/mol + -analytic -3.0654e+001 -2.4790e-002 1.7893e+003 1.2482e+001 3.0395e+001 +# -Range: 0-200 + +CdI2 + CdI2 = + 1.0000 Cd++ + 2.0000 I- + log_k -3.4825 + -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2 +# Enthalpy of formation: -203.419 kJ/mol + -analytic -1.5446e+001 -2.4758e-002 -1.6422e+003 1.0041e+001 -2.7882e+001 +# -Range: 0-200 + +CdS + CdS +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HS- + log_k -15.9095 + -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS +# Enthalpy of formation: -162.151 kJ/mol + -analytic -2.9492e+001 -1.5181e-002 -3.4695e+003 1.2019e+001 -5.8907e+001 +# -Range: 0-200 + +CdSO4 + CdSO4 = + 1.0000 Cd++ + 1.0000 SO4-- + log_k -0.1061 + -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4 +# Enthalpy of formation: -933.369 kJ/mol + -analytic 7.7104e+000 -1.7161e-002 8.7067e+002 -2.2763e+000 1.4783e+001 +# -Range: 0-200 + +CdSO4:2.667H2O + CdSO4:2.667H2O = + 1.0000 Cd++ + 1.0000 SO4-- + 2.6670 H2O + log_k -1.8015 + -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O +# Enthalpy of formation: -1729.3 kJ/mol + -analytic -5.0331e+001 -1.4983e-002 2.0271e+003 1.8665e+001 3.4440e+001 +# -Range: 0-200 + +CdSO4:H2O + CdSO4:H2O = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SO4-- + log_k -1.6529 + -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O +# Enthalpy of formation: -1239.68 kJ/mol + -analytic -1.7142e+001 -1.7295e-002 9.9184e+002 6.9943e+000 1.6849e+001 +# -Range: 0-200 + +CdSeO3 + CdSeO3 = + 1.0000 Cd++ + 1.0000 SeO3-- + log_k -8.8086 + -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3 +# Enthalpy of formation: -575.169 kJ/mol + -analytic 7.1762e+000 -1.8892e-002 -1.4680e+003 -2.1984e+000 -2.4932e+001 +# -Range: 0-200 + +CdSeO4 + CdSeO4 = + 1.0000 Cd++ + 1.0000 SeO4-- + log_k -2.2132 + -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4 +# Enthalpy of formation: -633.063 kJ/mol + -analytic -4.9901e+000 -1.9755e-002 7.3162e+002 2.5063e+000 1.2426e+001 +# -Range: 0-200 + +CdSiO3 + CdSiO3 +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SiO2 + log_k 7.5136 + -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3 +# Enthalpy of formation: -1189.09 kJ/mol + -analytic 2.6419e+002 6.2488e-002 -5.3518e+003 -1.0401e+002 -9.0973e+001 +# -Range: 0-200 + +Ce + Ce +3.0000 H+ +0.7500 O2 = + 1.0000 Ce+++ + 1.5000 H2O + log_k 182.9563 + -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce +# Enthalpy of formation: 0 kJ/mol + -analytic -5.1017e+001 -2.6149e-002 5.8511e+004 1.8382e+001 9.1302e+002 +# -Range: 0-300 + +Ce(OH)3 + Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O + log_k 19.8852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Ce(OH)3(am) + Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O + log_k 21.1852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Ce2(CO3)3:8H2O + Ce2(CO3)3:8H2O +3.0000 H+ = + 2.0000 Ce+++ + 3.0000 HCO3- + 8.0000 H2O + log_k -4.1136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O +# Enthalpy of formation: 0 kcal/mol + +Ce2O3 + Ce2O3 +6.0000 H+ = + 2.0000 Ce+++ + 3.0000 H2O + log_k 62.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 +# Enthalpy of formation: 0 kcal/mol + +Ce3(PO4)4 + Ce3(PO4)4 +4.0000 H+ = + 3.0000 Ce++++ + 4.0000 HPO4-- + log_k -40.8127 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4 +# Enthalpy of formation: 0 kcal/mol + +CeF3:.5H2O + CeF3:.5H2O = + 0.5000 H2O + 1.0000 Ce+++ + 3.0000 F- + log_k -18.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +CeO2 + CeO2 +4.0000 H+ = + 1.0000 Ce++++ + 2.0000 H2O + log_k -8.1600 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 +# Enthalpy of formation: 0 kcal/mol + +CePO4:10H2O + CePO4:10H2O +1.0000 H+ = + 1.0000 Ce+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -12.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Celadonite + KMgAlSi4O10(OH)2 +6.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 + log_k 7.4575 + -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite +# Enthalpy of formation: -1394.9 kcal/mol + -analytic -3.3097e+001 1.7989e-002 1.8919e+004 -2.1219e+000 -2.0588e+006 +# -Range: 0-300 + +Celestite + SrSO4 = + 1.0000 SO4-- + 1.0000 Sr++ + log_k -5.6771 + -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite +# Enthalpy of formation: -347.3 kcal/mol + -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001 +# -Range: 0-300 + +Cerussite + PbCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Pb++ + log_k -3.2091 + -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite +# Enthalpy of formation: -168 kcal/mol + -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001 +# -Range: 0-300 + +Chalcanthite + CuSO4:5H2O = + 1.0000 Cu++ + 1.0000 SO4-- + 5.0000 H2O + log_k -2.6215 + -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite +# Enthalpy of formation: -2279.68 kJ/mol + -analytic -1.1262e+002 -1.5544e-002 3.6176e+003 4.1420e+001 6.1471e+001 +# -Range: 0-200 + +Chalcedony + SiO2 = + 1.0000 SiO2 + log_k -3.7281 + -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony +# Enthalpy of formation: -217.282 kcal/mol + -analytic -9.0068e+000 9.3241e-003 4.0535e+003 -1.0830e+000 -7.5077e+005 +# -Range: 0-300 + +Chalcocite + Cu2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Cu+ + log_k -34.7342 + -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite +# Enthalpy of formation: -19 kcal/mol + -analytic -1.3703e+002 -4.0727e-002 -7.1694e+003 5.5963e+001 -1.1183e+002 +# -Range: 0-300 + +Chalcocyanite + CuSO4 = + 1.0000 Cu++ + 1.0000 SO4-- + log_k 2.9239 + -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite +# Enthalpy of formation: -771.4 kJ/mol + -analytic 5.8173e+000 -1.6933e-002 2.0097e+003 -1.8583e+000 3.4126e+001 +# -Range: 0-200 + +Chalcopyrite + CuFeS2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 2.0000 HS- + log_k -32.5638 + -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite +# Enthalpy of formation: -44.453 kcal/mol + -analytic -3.1575e+002 -9.8947e-002 8.3400e+002 1.2522e+002 1.3106e+001 +# -Range: 0-300 + +Chamosite-7A + Fe2Al2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Fe++ + 7.0000 H2O + log_k 32.8416 + -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A +# Enthalpy of formation: -902.407 kcal/mol + -analytic -2.5581e+002 -7.0890e-002 2.4619e+004 9.1789e+001 3.8424e+002 +# -Range: 0-300 + +Chlorargyrite + AgCl = + 1.0000 Ag+ + 1.0000 Cl- + log_k -9.7453 + -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite +# Enthalpy of formation: -30.37 kcal/mol + -analytic -9.6834e+001 -3.4624e-002 -1.1820e+003 4.0962e+001 -1.8415e+001 +# -Range: 0-300 + +Chloromagnesite + MgCl2 = + 1.0000 Mg++ + 2.0000 Cl- + log_k 21.8604 + -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite +# Enthalpy of formation: -641.317 kJ/mol + -analytic -2.3640e+002 -8.2017e-002 1.3480e+004 9.5963e+001 2.1042e+002 +# -Range: 0-300 + +Chromite + FeCr2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 15.1685 + -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite +# Enthalpy of formation: -1444.83 kJ/mol + -analytic -1.9060e+002 -2.5695e-002 1.9465e+004 5.9865e+001 3.0379e+002 +# -Range: 0-300 + +Chrysocolla + CuSiH4O5 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 3.0000 H2O + log_k 6.2142 + -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla +# Enthalpy of formation: 0 kcal/mol + +Chrysotile + Mg3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Mg++ + 5.0000 H2O + log_k 31.1254 + -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile +# Enthalpy of formation: -1043.12 kcal/mol + -analytic -9.2462e+001 -1.1359e-002 1.8312e+004 2.9289e+001 -6.2342e+005 +# -Range: 0-300 + +Cinnabar + HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ + log_k -38.9666 + -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar +# Enthalpy of formation: -12.75 kcal/mol + -analytic -1.5413e+002 -4.6846e-002 -6.9806e+003 6.1639e+001 -1.0888e+002 +# -Range: 0-300 + +Claudetite + As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- + log_k -19.7647 + -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite +# Enthalpy of formation: -654.444 kJ/mol + -analytic -1.4164e+002 -6.3704e-002 -2.1679e+003 5.9856e+001 -3.3787e+001 +# -Range: 0-300 + +Clausthalite + PbSe = + 1.0000 Pb++ + 1.0000 Se-- + log_k -36.2531 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite +# Enthalpy of formation: -102.9 kJ/mol + -analytic -2.6473e+001 -1.0666e-002 -8.5540e+003 8.9226e+000 -1.3347e+002 +# -Range: 0-300 + +Clinochalcomenite + CuSeO3:2H2O = + 1.0000 Cu++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -6.7873 + -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite +# Enthalpy of formation: -235.066 kcal/mol + -analytic -4.6465e+001 -1.8071e-002 2.0307e+003 1.5455e+001 3.4499e+001 +# -Range: 0-200 + +Clinochlore-14A + Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O + log_k 67.2391 + -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A +# Enthalpy of formation: -2116.96 kcal/mol + -analytic -2.0441e+002 -6.2268e-002 3.5388e+004 6.9239e+001 5.5225e+002 +# -Range: 0-300 + +Clinochlore-7A + Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O + log_k 70.6124 + -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A +# Enthalpy of formation: -2113.2 kcal/mol + -analytic -2.1644e+002 -6.4187e-002 3.6548e+004 7.4123e+001 5.7037e+002 +# -Range: 0-300 + +Clinoptilolite +# Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O + Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.5330O46.922H21.844 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O + log_k -9.7861 + -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite +# Enthalpy of formation: -20587.8 kJ/mol + -analytic -1.3213e+000 6.4960e-002 5.0630e+004 -4.6120e+001 -7.4699e+006 +# -Range: 0-300 + +Clinoptilolite-Ca + Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O + log_k -7.0095 + -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca +# Enthalpy of formation: -4919.84 kcal/mol + -analytic -4.4820e+001 5.3696e-002 5.4878e+004 -3.1459e+001 -7.5491e+006 +# -Range: 0-300 + +Clinoptilolite-Cs + Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 14.5330 SiO2 + 17.8560 H2O + log_k -13.0578 + -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs +# Enthalpy of formation: -4949.65 kcal/mol + -analytic -8.4746e+000 7.1997e-002 4.9675e+004 -4.1406e+001 -8.0632e+006 +# -Range: 0-300 + +Clinoptilolite-K + K3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.5330 SiO2 + 17.8560 H2O + log_k -10.9485 + -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K +# Enthalpy of formation: -4937.77 kcal/mol + -analytic 1.1697e+001 6.9480e-002 4.7718e+004 -4.7442e+001 -7.6907e+006 +# -Range: 0-300 + +Clinoptilolite-NH4 + (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 14.5330 SiO2 + 17.8560 H2O + log_k -42.4791 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4 +# Enthalpy of formation: 0 kcal/mol + +Clinoptilolite-Na + Na3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8560 H2O + log_k -7.1363 + -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na +# Enthalpy of formation: -4912.36 kcal/mol + -analytic -3.4572e+001 6.8377e-002 5.1962e+004 -3.3426e+001 -7.5586e+006 +# -Range: 0-300 + +Clinoptilolite-Sr + Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O + log_k -7.1491 + -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr +# Enthalpy of formation: -4925.1 kcal/mol + -analytic 3.2274e+001 6.7050e-002 5.0880e+004 -5.9597e+001 -7.3876e+006 +# -Range: 0-300 + +Clinoptilolite-dehy +# Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2 + Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 + log_k 25.8490 + -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy +# Enthalpy of formation: -17210.2 kJ/mol + -analytic -2.0505e+002 6.0155e-002 8.2682e+004 1.5333e+001 -9.1369e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-Ca + Ca1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 + log_k 28.6255 + -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca +# Enthalpy of formation: -4112.83 kcal/mol + -analytic -1.2948e+002 6.5698e-002 8.0229e+004 -1.2812e+001 -8.8320e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-Cs + Cs3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 6.9340 H2O + 14.5330 SiO2 + log_k 22.5771 + -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs +# Enthalpy of formation: -4140.93 kcal/mol + -analytic -1.2852e+002 7.9047e-002 7.7262e+004 -1.0422e+001 -9.4504e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-K + K3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 6.9340 H2O + 14.5330 SiO2 + log_k 24.6865 + -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K +# Enthalpy of formation: -4129.76 kcal/mol + -analytic -1.2241e+002 7.4761e-002 7.6067e+004 -1.1315e+001 -9.1389e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-NH4 + (NH4)3.467Al3.45Fe.017Si14.533O36 +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 6.9340 H2O + 14.5330 SiO2 + log_k -6.8441 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4 +# Enthalpy of formation: 0 kcal/mol + +Clinoptilolite-dehy-Na + Na3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 6.9340 H2O + 14.5330 SiO2 + log_k 28.4987 + -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na +# Enthalpy of formation: -4104.98 kcal/mol + -analytic -1.4386e+002 7.6846e-002 7.8723e+004 -5.9741e+000 -8.9159e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-Sr + Sr1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 + log_k 28.4859 + -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr +# Enthalpy of formation: -4117.92 kcal/mol + -analytic -1.8410e+002 6.0457e-002 8.3626e+004 6.4304e+000 -9.0962e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Ca +# Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O + Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O + log_k -7.0108 + -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca +# Enthalpy of formation: -4971.44 kcal/mol + -analytic 8.6833e+001 7.1520e-002 4.6854e+004 -7.8023e+001 -7.0900e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Cs +# Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 + Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 + log_k -13.0621 + -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs +# Enthalpy of formation: -4616.61 kcal/mol + -analytic -2.3362e+001 7.4922e-002 5.4544e+004 -4.1092e+001 -8.3387e+006 +# -Range: 0-300 + +Clinoptilolite-hy-K +# K3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 + K3.467Al3.45Fe.017Si14.533O36:7.499H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 + log_k -10.9523 + -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K +# Enthalpy of formation: -4694.86 kcal/mol + -analytic 1.6223e+001 7.3919e-002 5.0447e+004 -5.2790e+001 -7.8484e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Na +# Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O + Na3.467Al3.45Fe.017Si14.533O36:10.877H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O + log_k -7.1384 + -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na +# Enthalpy of formation: -4909.18 kcal/mol + -analytic -8.4189e+000 7.2018e-002 5.0501e+004 -4.2851e+001 -7.4714e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Sr +# Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O + Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O + log_k -7.1498 + -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr +# Enthalpy of formation: -5136.33 kcal/mol + -analytic 1.0742e-001 5.9065e-002 4.9985e+004 -4.4648e+001 -7.3382e+006 +# -Range: 0-300 + +Clinozoisite + Ca2Al3Si3O12(OH) +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O + log_k 43.2569 + -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite +# Enthalpy of formation: -1643.78 kcal/mol + -analytic -2.8690e+001 -3.7056e-002 2.2770e+004 3.7880e+000 -2.5834e+005 +# -Range: 0-300 + +Co + Co +2.0000 H+ +0.5000 O2 = + 1.0000 Co++ + 1.0000 H2O + log_k 52.5307 + -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co +# Enthalpy of formation: 0 kJ/mol + -analytic -6.2703e+001 -2.0172e-002 1.8888e+004 2.3391e+001 2.9474e+002 +# -Range: 0-300 + +Co(NO3)2 + Co(NO3)2 = + 1.0000 Co++ + 2.0000 NO3- + log_k 8.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2 +# Enthalpy of formation: 0 kcal/mol + +Co(OH)2 + Co(OH)2 +2.0000 H+ = + 1.0000 Co++ + 2.0000 H2O + log_k 12.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 +# Enthalpy of formation: 0 kcal/mol + +Co2SiO4 + Co2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Co++ + 2.0000 H2O + log_k 6.6808 + -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4 +# Enthalpy of formation: -353.011 kcal/mol + -analytic -3.9978e+000 -3.7985e-003 5.1554e+003 -1.5033e+000 -1.6100e+005 +# -Range: 0-300 + +Co3(AsO4)2 + Co3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ + log_k 8.5318 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol + +Co3(PO4)2 + Co3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Co++ + log_k -10.0123 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +CoCl2 + CoCl2 = + 1.0000 Co++ + 2.0000 Cl- + log_k 8.2641 + -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2 +# Enthalpy of formation: -312.722 kJ/mol + -analytic -2.2386e+002 -8.0936e-002 8.8631e+003 9.1528e+001 1.3837e+002 +# -Range: 0-300 + +CoCl2:2H2O + CoCl2:2H2O = + 1.0000 Co++ + 2.0000 Cl- + 2.0000 H2O + log_k 4.6661 + -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O +# Enthalpy of formation: -923.206 kJ/mol + -analytic -5.6411e+001 -2.3390e-002 3.0519e+003 2.3361e+001 5.1845e+001 +# -Range: 0-200 + +CoCl2:6H2O + CoCl2:6H2O = + 1.0000 Co++ + 2.0000 Cl- + 6.0000 H2O + log_k 2.6033 + -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O +# Enthalpy of formation: -2115.67 kJ/mol + -analytic -1.5066e+002 -2.2132e-002 5.0591e+003 5.7743e+001 8.5962e+001 +# -Range: 0-200 + +CoF2 + CoF2 = + 1.0000 Co++ + 2.0000 F- + log_k -5.1343 + -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2 +# Enthalpy of formation: -692.182 kJ/mol + -analytic -2.5667e+002 -8.4071e-002 7.6256e+003 1.0143e+002 1.1907e+002 +# -Range: 0-300 + +CoF3 + CoF3 = + 1.0000 Co+++ + 3.0000 F- + log_k -4.9558 + -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3 +# Enthalpy of formation: -193.8 kcal/mol + -analytic -3.7854e+002 -1.2911e-001 1.3215e+004 1.4859e+002 2.0632e+002 +# -Range: 0-300 + +CoFe2O4 + CoFe2O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 0.8729 + -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4 +# Enthalpy of formation: -272.466 kcal/mol + -analytic -3.0149e+002 -7.9159e-002 1.5683e+004 1.1046e+002 2.4480e+002 +# -Range: 0-300 + +CoHPO4 + CoHPO4 = + 1.0000 Co++ + 1.0000 HPO4-- + log_k -6.7223 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 +# Enthalpy of formation: 0 kcal/mol + +CoO + CoO +2.0000 H+ = + 1.0000 Co++ + 1.0000 H2O + log_k 13.5553 + -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO +# Enthalpy of formation: -237.946 kJ/mol + -analytic -8.4424e+001 -1.9457e-002 7.8616e+003 3.1281e+001 1.2270e+002 +# -Range: 0-300 + +CoS + CoS +1.0000 H+ = + 1.0000 Co++ + 1.0000 HS- + log_k -7.3740 + -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS +# Enthalpy of formation: -20.182 kcal/mol + -analytic -1.5128e+002 -4.8484e-002 2.9553e+003 5.9983e+001 4.6158e+001 +# -Range: 0-300 + +CoSO4 + CoSO4 = + 1.0000 Co++ + 1.0000 SO4-- + log_k 2.8996 + -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4 +# Enthalpy of formation: -887.964 kJ/mol + -analytic -1.9907e+002 -7.7890e-002 7.7193e+003 8.0525e+001 1.2051e+002 +# -Range: 0-300 + +CoSO4.3Co(OH)2 + CoSO4(Co(OH)2)3 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Co++ + 6.0000 H2O + log_k 33.2193 + -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2 +# Enthalpy of formation: -2477.85 kJ/mol + -analytic -2.2830e+002 -4.0197e-002 2.5937e+004 7.5367e+001 4.4053e+002 +# -Range: 0-200 + +CoSO4:6H2O + CoSO4:6H2O = + 1.0000 Co++ + 1.0000 SO4-- + 6.0000 H2O + log_k -2.3512 + -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O +# Enthalpy of formation: -2683.87 kJ/mol + -analytic -2.5469e+002 -7.3092e-002 6.6767e+003 1.0172e+002 1.0426e+002 +# -Range: 0-300 + +CoSO4:H2O + CoSO4:H2O = + 1.0000 Co++ + 1.0000 H2O + 1.0000 SO4-- + log_k -1.2111 + -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O +# Enthalpy of formation: -287.032 kcal/mol + -analytic -1.0570e+001 -1.6196e-002 1.7180e+003 3.4000e+000 2.9178e+001 +# -Range: 0-200 + +CoSeO3 + CoSeO3 = + 1.0000 Co++ + 1.0000 SeO3-- + log_k -7.0800 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 +# Enthalpy of formation: 0 kcal/mol + +CoWO4 + CoWO4 = + 1.0000 Co++ + 1.0000 WO4-- + log_k -12.2779 + -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4 +# Enthalpy of formation: -274.256 kcal/mol + -analytic -3.7731e+001 -2.4719e-002 -1.0347e+003 1.4663e+001 -1.7558e+001 +# -Range: 0-200 + +Coesite + SiO2 = + 1.0000 SiO2 + log_k -3.1893 + -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite +# Enthalpy of formation: -216.614 kcal/mol + -analytic -9.7312e+000 9.1773e-003 4.2143e+003 -7.8065e-001 -7.4905e+005 +# -Range: 0-300 + +Coffinite + USiO4 +4.0000 H+ = + 1.0000 SiO2 + 1.0000 U++++ + 2.0000 H2O + log_k -8.0530 + -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite +# Enthalpy of formation: -1991.33 kJ/mol + -analytic 2.3126e+002 6.2389e-002 -4.6189e+003 -9.7976e+001 -7.8517e+001 +# -Range: 0-200 + +Colemanite + Ca2B6O11:5H2O +4.0000 H+ +2.0000 H2O = + 2.0000 Ca++ + 6.0000 B(OH)3 + log_k 21.5148 + -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite +# Enthalpy of formation: 0 kcal/mol + +Cordierite_anhyd + Mg2Al4Si5O18 +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 8.0000 H2O + log_k 52.3035 + -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd +# Enthalpy of formation: -2183.2 kcal/mol + -analytic 2.6562e+000 -2.3801e-002 3.5192e+004 -1.9911e+001 -1.0894e+006 +# -Range: 0-300 + +Cordierite_hydr + Mg2Al4Si5O18:H2O +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 9.0000 H2O + log_k 49.8235 + -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr +# Enthalpy of formation: -2255.68 kcal/mol + -analytic -1.2985e+002 -4.1335e-002 4.1566e+004 2.7892e+001 -1.4819e+006 +# -Range: 0-300 + +Corkite + PbFe3(PO4)(SO4)(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O + log_k -9.7951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite +# Enthalpy of formation: 0 kcal/mol + +Corundum + Al2O3 +6.0000 H+ = + 2.0000 Al+++ + 3.0000 H2O + log_k 18.3121 + -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum +# Enthalpy of formation: -400.5 kcal/mol + -analytic -1.4278e+002 -7.8519e-002 1.3776e+004 5.5881e+001 2.1501e+002 +# -Range: 0-300 + +Cotunnite + PbCl2 = + 1.0000 Pb++ + 2.0000 Cl- + log_k -4.8406 + -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite +# Enthalpy of formation: -359.383 kJ/mol + -analytic 1.9624e+001 -1.9161e-002 -3.4686e+003 -2.8806e+000 -5.8909e+001 +# -Range: 0-200 + +Covellite + CuS +1.0000 H+ = + 1.0000 Cu++ + 1.0000 HS- + log_k -22.8310 + -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite +# Enthalpy of formation: -12.5 kcal/mol + -analytic -1.6068e+002 -4.9040e-002 -1.4234e+003 6.3536e+001 -2.2164e+001 +# -Range: 0-300 + +Cr + Cr +3.0000 H+ +0.7500 O2 = + 1.0000 Cr+++ + 1.5000 H2O + log_k 98.6784 + -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr +# Enthalpy of formation: 0 kJ/mol + -analytic -2.2488e+001 -5.5886e-003 3.4288e+004 3.1585e+000 5.3503e+002 +# -Range: 0-300 + +CrCl3 + CrCl3 = + 1.0000 Cr+++ + 3.0000 Cl- + log_k 17.9728 + -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3 +# Enthalpy of formation: -556.5 kJ/mol + -analytic -2.6348e+002 -9.5339e-002 1.4785e+004 1.0517e+002 2.3079e+002 +# -Range: 0-300 + +CrF3 + CrF3 = + 1.0000 Cr+++ + 3.0000 F- + log_k -8.5713 + -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3 +# Enthalpy of formation: -277.008 kcal/mol + -analytic -3.2175e+002 -1.0279e-001 1.1394e+004 1.2348e+002 1.7789e+002 +# -Range: 0-300 + +CrF4 + CrF4 +2.0000 H2O = + 0.5000 Cr++ + 0.5000 CrO4-- + 4.0000 F- + 4.0000 H+ + log_k -12.3132 + -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4 +# Enthalpy of formation: -298 kcal/mol + -analytic 4.3136e+001 -4.3783e-002 -3.6809e+003 -1.2153e+001 -6.2521e+001 +# -Range: 0-200 + +CrI3 + CrI3 = + 1.0000 Cr+++ + 3.0000 I- + log_k 25.6112 + -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3 +# Enthalpy of formation: -49 kcal/mol + -analytic 4.9232e+000 -2.5164e-002 8.4026e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +CrO2 + CrO2 = + 0.5000 Cr++ + 0.5000 CrO4-- + log_k -19.1332 + -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 +# Enthalpy of formation: -143 kcal/mol + -analytic 2.7763e+000 -7.7698e-003 -5.2893e+003 -7.4970e-001 -8.9821e+001 +# -Range: 0-200 + +CrO3 + CrO3 +1.0000 H2O = + 1.0000 CrO4-- + 2.0000 H+ + log_k -3.5221 + -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3 +# Enthalpy of formation: -140.9 kcal/mol + -analytic -1.3262e+002 -6.1411e-002 2.2083e+003 5.6564e+001 3.4497e+001 +# -Range: 0-300 + +CrS + CrS +1.0000 H+ = + 1.0000 Cr++ + 1.0000 HS- + log_k -0.6304 + -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS +# Enthalpy of formation: -31.9 kcal/mol + -analytic -1.1134e+002 -3.5954e-002 3.8744e+003 4.3815e+001 6.0490e+001 +# -Range: 0-300 + +Cristobalite(alpha) + SiO2 = + 1.0000 SiO2 + log_k -3.4488 + -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha) +# Enthalpy of formation: -216.755 kcal/mol + -analytic -1.1936e+001 9.0520e-003 4.3701e+003 -1.1464e-001 -7.6568e+005 +# -Range: 0-300 + +Cristobalite(beta) + SiO2 = + 1.0000 SiO2 + log_k -3.0053 + -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta) +# Enthalpy of formation: -215.675 kcal/mol + -analytic -4.7414e+000 9.7567e-003 3.8831e+003 -2.5830e+000 -6.9636e+005 +# -Range: 0-300 + +Crocoite + PbCrO4 = + 1.0000 CrO4-- + 1.0000 Pb++ + log_k -12.7177 + -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite +# Enthalpy of formation: -222 kcal/mol + -analytic 3.0842e+001 -1.4430e-002 -5.0292e+003 -9.0525e+000 -8.5414e+001 +# -Range: 0-200 + +Cronstedtite-7A + Fe2Fe2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 Fe+++ + 7.0000 H2O + log_k 16.2603 + -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A +# Enthalpy of formation: -697.413 kcal/mol + -analytic -2.3783e+002 -7.1026e-002 1.7752e+004 8.7147e+001 2.7707e+002 +# -Range: 0-300 + +Cs + Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ + log_k 72.5987 + -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs +# Enthalpy of formation: 0 kJ/mol + -analytic -1.2875e+001 -7.3845e-003 2.1019e+004 6.9347e+000 3.2799e+002 +# -Range: 0-300 + +Cs2NaAmCl6 + Cs2NaAmCl6 = + 1.0000 Am+++ + 1.0000 Na+ + 2.0000 Cs+ + 6.0000 Cl- + log_k 11.7089 + -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6 +# Enthalpy of formation: -2315.8 kJ/mol + -analytic 5.1683e+001 -5.0340e-002 -2.3205e+003 -6.9536e+000 -3.9422e+001 +# -Range: 0-200 + +Cs2U2O7 + Cs2U2O7 +6.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2++ + 3.0000 H2O + log_k 31.0263 + -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7 +# Enthalpy of formation: -3220 kJ/mol + -analytic -5.1436e+001 -7.4096e-003 1.2524e+004 1.7827e+001 -1.2899e+005 +# -Range: 0-300 + +Cs2U4O12 + Cs2U4O12 +8.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2+ + 2.0000 UO2++ + 4.0000 H2O + log_k 18.9460 + -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 +# Enthalpy of formation: -5571.8 kJ/mol + -analytic -3.3411e+001 3.6196e-003 1.0508e+004 6.5823e+000 -2.3403e+004 +# -Range: 0-300 + +Cs2UO4 + Cs2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 Cs+ + 2.0000 H2O + log_k 35.8930 + -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 +# Enthalpy of formation: -1928 kJ/mol + -analytic -3.0950e+001 -3.5650e-003 1.0690e+004 1.2949e+001 1.6682e+002 +# -Range: 0-300 + +Cu + Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O + log_k 31.5118 + -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu +# Enthalpy of formation: 0 kcal/mol + -analytic -7.0719e+001 -2.0300e-002 1.2802e+004 2.6401e+001 1.9979e+002 +# -Range: 0-300 + +Cu3(PO4)2 + Cu3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ + log_k -12.2247 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Cu3(PO4)2:3H2O + Cu3(PO4)2:3H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ + 3.0000 H2O + log_k -10.4763 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O +# Enthalpy of formation: 0 kcal/mol + +CuCl2 + CuCl2 = + 1.0000 Cu++ + 2.0000 Cl- + log_k 3.7308 + -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2 +# Enthalpy of formation: -219.874 kJ/mol + -analytic -1.7803e+001 -2.4432e-002 1.5729e+003 9.5104e+000 2.6716e+001 +# -Range: 0-200 + +CuCr2O4 + CuCr2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 16.2174 + -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4 +# Enthalpy of formation: -307.331 kcal/mol + -analytic -1.8199e+002 -1.0254e-002 2.0123e+004 5.4062e+001 3.4178e+002 +# -Range: 0-200 + +CuF + CuF = + 1.0000 Cu+ + 1.0000 F- + log_k 7.0800 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF +# Enthalpy of formation: 0 kcal/mol + +CuF2 + CuF2 = + 1.0000 Cu++ + 2.0000 F- + log_k -0.6200 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 +# Enthalpy of formation: 0 kcal/mol + +CuF2:2H2O + CuF2:2H2O = + 1.0000 Cu++ + 2.0000 F- + 2.0000 H2O + log_k -4.5500 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O +# Enthalpy of formation: 0 kcal/mol + +CuSeO3 + CuSeO3 = + 1.0000 Cu++ + 1.0000 SeO3-- + log_k -7.6767 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 +# Enthalpy of formation: 0 kcal/mol + +Cuprite + Cu2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Cu+ + log_k -1.9031 + -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite +# Enthalpy of formation: -40.83 kcal/mol + -analytic -8.6240e+001 -1.1445e-002 1.7851e+003 3.3041e+001 2.7880e+001 +# -Range: 0-300 + +Daphnite-14A + Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O + log_k 52.2821 + -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A +# Enthalpy of formation: -1693.04 kcal/mol + -analytic -1.5261e+002 -6.1392e-002 2.8283e+004 5.1788e+001 4.4137e+002 +# -Range: 0-300 + +Daphnite-7A + Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O + log_k 55.6554 + -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A +# Enthalpy of formation: -1689.51 kcal/mol + -analytic -1.6430e+002 -6.3160e-002 2.9499e+004 5.6442e+001 4.6035e+002 +# -Range: 0-300 + +Dawsonite + NaAlCO3(OH)2 +3.0000 H+ = + 1.0000 Al+++ + 1.0000 HCO3- + 1.0000 Na+ + 2.0000 H2O + log_k 4.3464 + -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite +# Enthalpy of formation: -1963.96 kJ/mol + -analytic -1.1393e+002 -2.3487e-002 7.1758e+003 4.0900e+001 1.2189e+002 +# -Range: 0-200 + +Delafossite + CuFeO2 +4.0000 H+ = + 1.0000 Cu+ + 1.0000 Fe+++ + 2.0000 H2O + log_k -6.4172 + -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite +# Enthalpy of formation: -126.904 kcal/mol + -analytic -1.5275e+002 -3.5478e-002 5.1404e+003 5.6437e+001 8.0255e+001 +# -Range: 0-300 + +Diaspore + AlHO2 +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O + log_k 7.1603 + -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore +# Enthalpy of formation: -238.924 kcal/mol + -analytic -1.2618e+002 -3.1671e-002 8.8737e+003 4.5669e+001 1.3850e+002 +# -Range: 0-300 + +Dicalcium_silicate + Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O + log_k 37.1725 + -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate +# Enthalpy of formation: -2317.9 kJ/mol + -analytic -5.9723e+001 -1.3682e-002 1.5461e+004 2.1547e+001 -3.7732e+005 +# -Range: 0-300 + +Diopside + CaMgSi2O6 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 H2O + 2.0000 SiO2 + log_k 20.9643 + -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside +# Enthalpy of formation: -765.378 kcal/mol + -analytic 7.1240e+001 1.5514e-002 8.1437e+003 -3.0672e+001 -5.6880e+005 +# -Range: 0-300 + +Dioptase + CuSiO2(OH)2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 2.0000 H2O + log_k 6.0773 + -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase +# Enthalpy of formation: -1358.47 kJ/mol + -analytic 2.3913e+002 6.2669e-002 -5.4030e+003 -9.4420e+001 -9.1834e+001 +# -Range: 0-200 + +Dolomite + CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite +# Enthalpy of formation: -556.631 kcal/mol + -analytic -3.1782e+002 -9.8179e-002 1.0845e+004 1.2657e+002 1.6932e+002 +# -Range: 0-300 + +Dolomite-dis + CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- + log_k 4.0579 + -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis +# Enthalpy of formation: -553.704 kcal/mol + -analytic -3.1706e+002 -9.7886e-002 1.1442e+004 1.2604e+002 1.7864e+002 +# -Range: 0-300 + +Dolomite-ord + CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord +# Enthalpy of formation: -556.631 kcal/mol + -analytic -3.1654e+002 -9.7902e-002 1.0805e+004 1.2607e+002 1.6870e+002 +# -Range: 0-300 + +Downeyite + SeO2 +1.0000 H2O = + 1.0000 SeO3-- + 2.0000 H+ + log_k -6.7503 + -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite +# Enthalpy of formation: -53.8 kcal/mol + -analytic -1.2868e+002 -6.1183e-002 1.5802e+003 5.4490e+001 2.4696e+001 +# -Range: 0-300 + +Dy + Dy +3.0000 H+ +0.7500 O2 = + 1.0000 Dy+++ + 1.5000 H2O + log_k 180.8306 + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy +# Enthalpy of formation: 0 kJ/mol + -analytic -6.8317e+001 -2.8321e-002 5.8927e+004 2.4211e+001 9.1953e+002 +# -Range: 0-300 + +Dy(OH)3 + Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O + log_k 15.8852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Dy(OH)3(am) + Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O + log_k 17.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Dy2(CO3)3 + Dy2(CO3)3 +3.0000 H+ = + 2.0000 Dy+++ + 3.0000 HCO3- + log_k -3.0136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Dy2O3 + Dy2O3 +6.0000 H+ = + 2.0000 Dy+++ + 3.0000 H2O + log_k 47.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 +# Enthalpy of formation: 0 kcal/mol + +DyF3:.5H2O + DyF3:.5H2O = + 0.5000 H2O + 1.0000 Dy+++ + 3.0000 F- + log_k -16.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +DyPO4:10H2O + DyPO4:10H2O +1.0000 H+ = + 1.0000 Dy+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Enstatite + MgSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SiO2 + log_k 11.3269 + -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite +# Enthalpy of formation: -369.686 kcal/mol + -analytic -4.9278e+001 -3.2832e-003 9.5205e+003 1.4437e+001 -5.4324e+005 +# -Range: 0-300 + +Epidote + Ca2FeAl2Si3O12OH +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O + log_k 32.9296 + -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote +# Enthalpy of formation: -1543.99 kcal/mol + -analytic -2.6187e+001 -3.6436e-002 1.9351e+004 3.3671e+000 -3.0319e+005 +# -Range: 0-300 + +Epidote-ord + FeCa2Al2(OH)(SiO4)3 +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O + log_k 32.9296 + -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord +# Enthalpy of formation: -1544.02 kcal/mol + -analytic 1.9379e+001 -3.2870e-002 1.5692e+004 -1.1901e+001 2.4485e+002 +# -Range: 0-300 + +Epsomite + MgSO4:7H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 7.0000 H2O + log_k -1.9623 + -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite +# Enthalpy of formation: 0 kcal/mol + +Er + Er +3.0000 H+ +0.7500 O2 = + 1.0000 Er+++ + 1.5000 H2O + log_k 181.7102 + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er +# Enthalpy of formation: 0 kJ/mol + -analytic -1.4459e+002 -3.8221e-002 6.4073e+004 5.1047e+001 -3.1503e+005 +# -Range: 0-300 + +Er(OH)3 + Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O + log_k 14.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Er(OH)3(am) + Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Er2(CO3)3 + Er2(CO3)3 +3.0000 H+ = + 2.0000 Er+++ + 3.0000 HCO3- + log_k -2.6136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Er2O3 + Er2O3 +6.0000 H+ = + 2.0000 Er+++ + 3.0000 H2O + log_k 42.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 +# Enthalpy of formation: 0 kcal/mol + +ErF3:.5H2O + ErF3:.5H2O = + 0.5000 H2O + 1.0000 Er+++ + 3.0000 F- + log_k -16.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +ErPO4:10H2O + ErPO4:10H2O +1.0000 H+ = + 1.0000 Er+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Erythrite + Co3(AsO4)2:8H2O +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ + 8.0000 H2O + log_k 6.3930 + -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite +# Enthalpy of formation: 0 kcal/mol + +Eskolaite + Cr2O3 +2.0000 H2O +1.5000 O2 = + 2.0000 CrO4-- + 4.0000 H+ + log_k -9.1306 + -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite +# Enthalpy of formation: -1139.74 kJ/mol + -analytic -2.0411e+002 -1.2809e-001 2.2197e+003 9.1186e+001 3.4697e+001 +# -Range: 0-300 + +Ettringite + Ca6Al2(SO4)3(OH)12:26H2O +12.0000 H+ = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 Ca++ + 38.0000 H2O + log_k 62.5362 + -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite +# Enthalpy of formation: -4193 kcal/mol + -analytic -1.0576e+003 -1.1585e-001 5.9580e+004 3.8585e+002 1.0121e+003 +# -Range: 0-200 + +Eu + Eu +3.0000 H+ +0.7500 O2 = + 1.0000 Eu+++ + 1.5000 H2O + log_k 165.1443 + -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5749e+001 -2.8921e-002 5.4018e+004 2.3561e+001 8.4292e+002 +# -Range: 0-300 + +Eu(IO3)3:2H2O + Eu(IO3)3:2H2O = + 1.0000 Eu+++ + 2.0000 H2O + 3.0000 IO3- + log_k -11.6999 + -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O +# Enthalpy of formation: -1861.99 kJ/mol + -analytic -3.4616e+001 -1.9914e-002 -1.1966e+003 1.3276e+001 -2.0308e+001 +# -Range: 0-200 + +Eu(NO3)3:6H2O + Eu(NO3)3:6H2O = + 1.0000 Eu+++ + 3.0000 NO3- + 6.0000 H2O + log_k 1.3082 + -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O +# Enthalpy of formation: -2956.11 kJ/mol + -analytic -1.3205e+002 -2.0427e-002 3.9623e+003 5.0976e+001 6.7332e+001 +# -Range: 0-200 + +Eu(OH)2.5Cl.5 + Eu(OH)2.5Cl.5 +2.5000 H+ = + 0.5000 Cl- + 1.0000 Eu+++ + 2.5000 H2O + log_k 12.5546 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5 +# Enthalpy of formation: 0 kcal/mol + +Eu(OH)2Cl + Eu(OH)2Cl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 2.0000 H2O + log_k 8.7974 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl +# Enthalpy of formation: 0 kcal/mol + +Eu(OH)3 + Eu(OH)3 +3.0000 H+ = + 1.0000 Eu+++ + 3.0000 H2O + log_k 15.3482 + -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3 +# Enthalpy of formation: -1336.04 kJ/mol + -analytic -6.3077e+001 -6.1421e-003 8.7323e+003 2.0595e+001 1.4831e+002 +# -Range: 0-200 + +Eu2(CO3)3:3H2O + Eu2(CO3)3:3H2O +3.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + 3.0000 HCO3- + log_k -5.8707 + -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O +# Enthalpy of formation: -4000.65 kJ/mol + -analytic -1.4134e+002 -4.0240e-002 9.5883e+003 4.6591e+001 1.6287e+002 +# -Range: 0-200 + +Eu2(SO4)3:8H2O + Eu2(SO4)3:8H2O = + 2.0000 Eu+++ + 3.0000 SO4-- + 8.0000 H2O + log_k -10.8524 + -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O +# Enthalpy of formation: -6139.77 kJ/mol + -analytic -5.6582e+001 -3.8846e-002 3.3821e+003 1.8561e+001 5.7452e+001 +# -Range: 0-200 + +Eu2O3(cubic) + Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + log_k 51.7818 + -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic) +# Enthalpy of formation: -1661.96 kJ/mol + -analytic -5.3469e+001 -1.2554e-002 2.1925e+004 1.4324e+001 3.7233e+002 +# -Range: 0-200 + +Eu2O3(monoclinic) + Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + log_k 53.3936 + -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic) +# Enthalpy of formation: -1650.88 kJ/mol + -analytic -5.4022e+001 -1.2627e-002 2.2508e+004 1.4416e+001 3.8224e+002 +# -Range: 0-200 + +Eu3O4 + Eu3O4 +8.0000 H+ = + 1.0000 Eu++ + 2.0000 Eu+++ + 4.0000 H2O + log_k 87.0369 + -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4 +# Enthalpy of formation: -2270.56 kJ/mol + -analytic -1.1829e+002 -2.0354e-002 3.4981e+004 3.8007e+001 5.9407e+002 +# -Range: 0-200 + +EuBr3 + EuBr3 = + 1.0000 Eu+++ + 3.0000 Br- + log_k 29.8934 + -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3 +# Enthalpy of formation: -752.769 kJ/mol + -analytic 6.0207e+001 -2.5234e-002 6.6823e+003 -1.8276e+001 1.1345e+002 +# -Range: 0-200 + +EuCl2 + EuCl2 = + 1.0000 Eu++ + 2.0000 Cl- + log_k 5.9230 + -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 +# Enthalpy of formation: -822.5 kJ/mol + -analytic -2.5741e+001 -2.4956e-002 1.5713e+003 1.3670e+001 2.6691e+001 +# -Range: 0-200 + +EuCl3 + EuCl3 = + 1.0000 Eu+++ + 3.0000 Cl- + log_k 19.7149 + -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3 +# Enthalpy of formation: -935.803 kJ/mol + -analytic 3.2865e+001 -3.1877e-002 4.9792e+003 -8.2294e+000 8.4542e+001 +# -Range: 0-200 + +EuCl3:6H2O + EuCl3:6H2O = + 1.0000 Eu+++ + 3.0000 Cl- + 6.0000 H2O + log_k 4.9090 + -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O +# Enthalpy of formation: -2781.66 kJ/mol + -analytic -1.0987e+002 -2.9851e-002 4.9991e+003 4.3198e+001 8.4930e+001 +# -Range: 0-200 + +EuF3:0.5H2O + EuF3:0.5H2O = + 0.5000 H2O + 1.0000 Eu+++ + 3.0000 F- + log_k -16.4847 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O +# Enthalpy of formation: 0 kcal/mol + +EuO + EuO +2.0000 H+ = + 1.0000 Eu++ + 1.0000 H2O + log_k 37.4800 + -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO +# Enthalpy of formation: -592.245 kJ/mol + -analytic -8.9517e+001 -1.7523e-002 1.4385e+004 3.3933e+001 2.2449e+002 +# -Range: 0-300 + +EuOCl + EuOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 1.0000 H2O + log_k 15.6683 + -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl +# Enthalpy of formation: -911.17 kJ/mol + -analytic -7.7446e+000 -1.4960e-002 6.6242e+003 2.2813e+000 1.1249e+002 +# -Range: 0-200 + +EuOHCO3 + EuOHCO3 +2.0000 H+ = + 1.0000 Eu+++ + 1.0000 H2O + 1.0000 HCO3- + log_k 2.5239 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 +# Enthalpy of formation: 0 kcal/mol + +EuPO4:10H2O + EuPO4:10H2O +1.0000 H+ = + 1.0000 Eu+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -12.0782 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +EuS + EuS +1.0000 H+ = + 1.0000 Eu++ + 1.0000 HS- + log_k 14.9068 + -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS +# Enthalpy of formation: -447.302 kJ/mol + -analytic -4.1026e+001 -1.5582e-002 5.7842e+003 1.6639e+001 9.8238e+001 +# -Range: 0-200 + +EuSO4 + EuSO4 = + 1.0000 Eu++ + 1.0000 SO4-- + log_k -8.8449 + -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4 +# Enthalpy of formation: -1471.08 kJ/mol + -analytic 3.0262e-001 -1.7571e-002 -3.0392e+003 2.5356e+000 -5.1610e+001 +# -Range: 0-200 + +Eucryptite + LiAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 1.0000 SiO2 + 2.0000 H2O + log_k 13.6106 + -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite +# Enthalpy of formation: -2124.41 kJ/mol + -analytic -2.2213e+000 -8.2498e-003 6.4838e+003 -1.4183e+000 1.0117e+002 +# -Range: 0-300 + +Fayalite + Fe2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 H2O + log_k 19.1113 + -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite +# Enthalpy of formation: -354.119 kcal/mol + -analytic 1.3853e+001 -3.5501e-003 7.1496e+003 -6.8710e+000 -6.3310e+004 +# -Range: 0-300 + +Fe + Fe +2.0000 H+ +0.5000 O2 = + 1.0000 Fe++ + 1.0000 H2O + log_k 59.0325 + -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe +# Enthalpy of formation: 0 kcal/mol + -analytic -6.2882e+001 -2.0379e-002 2.0690e+004 2.3673e+001 3.2287e+002 +# -Range: 0-300 + +Fe(OH)2 + Fe(OH)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 H2O + log_k 13.9045 + -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2 +# Enthalpy of formation: -568.525 kJ/mol + -analytic -8.6666e+001 -1.8440e-002 7.5723e+003 3.2597e+001 1.1818e+002 +# -Range: 0-300 + +Fe(OH)3 + Fe(OH)3 +3.0000 H+ = + 1.0000 Fe+++ + 3.0000 H2O + log_k 5.6556 + -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3 +# Enthalpy of formation: -823.013 kJ/mol + -analytic -1.3316e+002 -3.1284e-002 7.9753e+003 4.9052e+001 1.2449e+002 +# -Range: 0-300 + +Fe2(SO4)3 + Fe2(SO4)3 = + 2.0000 Fe+++ + 3.0000 SO4-- + log_k 3.2058 + -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3 +# Enthalpy of formation: -2577.16 kJ/mol + -analytic -5.8649e+002 -2.3718e-001 2.2736e+004 2.3601e+002 3.5495e+002 +# -Range: 0-300 + +FeF2 + FeF2 = + 1.0000 Fe++ + 2.0000 F- + log_k -2.3817 + -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2 +# Enthalpy of formation: -711.26 kJ/mol + -analytic -2.5687e+002 -8.4091e-002 8.4262e+003 1.0154e+002 1.3156e+002 +# -Range: 0-300 + +FeF3 + FeF3 = + 1.0000 Fe+++ + 3.0000 F- + log_k -19.2388 + -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3 +# Enthalpy of formation: -249 kcal/mol + -analytic -1.6215e+001 -3.7450e-002 -1.8926e+003 5.8485e+000 -3.2134e+001 +# -Range: 0-200 + +FeO + FeO +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O + log_k 13.5318 + -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO +# Enthalpy of formation: -65.02 kcal/mol + -analytic -7.8750e+001 -1.8268e-002 7.6852e+003 2.9074e+001 1.1994e+002 +# -Range: 0-300 + +FeSO4 + FeSO4 = + 1.0000 Fe++ + 1.0000 SO4-- + log_k 2.6565 + -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4 +# Enthalpy of formation: -928.771 kJ/mol + -analytic -2.0794e+002 -7.6891e-002 7.8705e+003 8.3685e+001 1.2287e+002 +# -Range: 0-300 + +FeV2O4 + FeV2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 V+++ + 4.0000 H2O + log_k 280.5528 + -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4 +# Enthalpy of formation: -5.8 kcal/mol + -analytic -1.6736e+002 -1.9398e-002 9.5736e+004 5.3582e+001 1.6258e+003 +# -Range: 0-200 + +Ferrite-Ca + CaFe2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 21.5217 + -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca +# Enthalpy of formation: -363.494 kcal/mol + -analytic -2.8472e+002 -7.5870e-002 2.0688e+004 1.0485e+002 3.2289e+002 +# -Range: 0-300 + +Ferrite-Cu + CuFe2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 10.3160 + -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu +# Enthalpy of formation: -965.178 kJ/mol + -analytic -3.1271e+002 -7.9976e-002 1.8818e+004 1.1466e+002 2.9374e+002 +# -Range: 0-300 + +Ferrite-Dicalcium + Ca2Fe2O5 +10.0000 H+ = + 2.0000 Ca++ + 2.0000 Fe+++ + 5.0000 H2O + log_k 56.8331 + -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium +# Enthalpy of formation: -2139.26 kJ/mol + -analytic -3.6277e+002 -9.5015e-002 3.3898e+004 1.3506e+002 5.2906e+002 +# -Range: 0-300 + +Ferrite-Mg + MgFe2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 21.0551 + -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg +# Enthalpy of formation: -1428.42 kJ/mol + -analytic -2.8297e+002 -7.4820e-002 2.1333e+004 1.0295e+002 3.3296e+002 +# -Range: 0-300 + +Ferrite-Zn + ZnFe2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 11.7342 + -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn +# Enthalpy of formation: -1169.29 kJ/mol + -analytic -2.9809e+002 -7.7263e-002 1.9067e+004 1.0866e+002 2.9761e+002 +# -Range: 0-300 + +Ferroselite + FeSe2 +0.5000 H2O = + 0.2500 O2 + 1.0000 Fe+++ + 1.0000 H+ + 2.0000 Se-- + log_k -80.7998 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite +# Enthalpy of formation: -25 kcal/mol + -analytic -7.2971e+001 -2.4992e-002 -1.6246e+004 2.1860e+001 -2.5348e+002 +# -Range: 0-300 + +Ferrosilite + FeSiO3 +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O + 1.0000 SiO2 + log_k 7.4471 + -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite +# Enthalpy of formation: -285.658 kcal/mol + -analytic 9.0041e+000 3.7917e-003 5.1625e+003 -6.3009e+000 -3.9565e+005 +# -Range: 0-300 + +Fluorapatite + Ca5(PO4)3F +3.0000 H+ = + 1.0000 F- + 3.0000 HPO4-- + 5.0000 Ca++ + log_k -24.9940 + -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite +# Enthalpy of formation: -6836.12 kJ/mol + -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002 +# -Range: 0-300 + +Fluorite + CaF2 = + 1.0000 Ca++ + 2.0000 F- + log_k -10.0370 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite +# Enthalpy of formation: -293 kcal/mol + -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001 +# -Range: 0-300 + +Forsterite + Mg2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mg++ + log_k 27.8626 + -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite +# Enthalpy of formation: -520 kcal/mol + -analytic -7.6195e+001 -1.4013e-002 1.4763e+004 2.5090e+001 -3.0379e+005 +# -Range: 0-300 + +Foshagite + Ca4Si3O9(OH)2:0.5H2O +8.0000 H+ = + 3.0000 SiO2 + 4.0000 Ca++ + 5.5000 H2O + log_k 65.9210 + -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite +# Enthalpy of formation: -1438.27 kcal/mol + -analytic 2.9983e+001 5.5272e-003 2.3427e+004 -1.3879e+001 -8.9461e+005 +# -Range: 0-300 + +Frankdicksonite + BaF2 = + 1.0000 Ba++ + 2.0000 F- + log_k -5.7600 + -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite +# Enthalpy of formation: 0 kcal/mol + +Freboldite + CoSe = + 1.0000 Co++ + 1.0000 Se-- + log_k -24.3358 + -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite +# Enthalpy of formation: -15.295 kcal/mol + -analytic -1.3763e+001 -1.6924e-003 -3.6938e+003 9.3574e-001 -6.2723e+001 +# -Range: 0-200 + +Ga + Ga +3.0000 H+ +0.7500 O2 = + 1.0000 Ga+++ + 1.5000 H2O + log_k 92.3567 + -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga +# Enthalpy of formation: 0 kJ/mol + -analytic -1.3027e+002 -3.9539e-002 3.6027e+004 4.6280e+001 -8.5461e+004 +# -Range: 0-300 + +Galena + PbS +1.0000 H+ = + 1.0000 HS- + 1.0000 Pb++ + log_k -14.8544 + -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena +# Enthalpy of formation: -23.5 kcal/mol + -analytic -1.2124e+002 -4.3477e-002 -1.6463e+003 5.0454e+001 -2.5654e+001 +# -Range: 0-300 + +Gaylussite + CaNa2(CO3)2:5H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 HCO3- + 2.0000 Na+ + 5.0000 H2O + log_k 11.1641 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite +# Enthalpy of formation: 0 kcal/mol + +Gd + Gd +3.0000 H+ +0.7500 O2 = + 1.0000 Gd+++ + 1.5000 H2O + log_k 180.7573 + -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd +# Enthalpy of formation: 0 kJ/mol + -analytic -3.3949e+002 -6.5698e-002 7.4278e+004 1.2189e+002 -9.7055e+005 +# -Range: 0-300 + +Gd(OH)3 + Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O + log_k 15.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Gd(OH)3(am) + Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O + log_k 17.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Gd2(CO3)3 + Gd2(CO3)3 +3.0000 H+ = + 2.0000 Gd+++ + 3.0000 HCO3- + log_k -3.7136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Gd2O3 + Gd2O3 +6.0000 H+ = + 2.0000 Gd+++ + 3.0000 H2O + log_k 53.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 +# Enthalpy of formation: 0 kcal/mol + +GdF3:.5H2O + GdF3:.5H2O = + 0.5000 H2O + 1.0000 Gd+++ + 3.0000 F- + log_k -16.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +GdPO4:10H2O + GdPO4:10H2O +1.0000 H+ = + 1.0000 Gd+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Gehlenite + Ca2Al2SiO7 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Ca++ + 5.0000 H2O + log_k 56.2997 + -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite +# Enthalpy of formation: -951.225 kcal/mol + -analytic -2.1784e+002 -6.7200e-002 2.9779e+004 7.8488e+001 4.6473e+002 +# -Range: 0-300 + +Gibbsite + Al(OH)3 +3.0000 H+ = + 1.0000 Al+++ + 3.0000 H2O + log_k 7.7560 + -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite +# Enthalpy of formation: -309.065 kcal/mol + -analytic -1.1403e+002 -3.6453e-002 7.7236e+003 4.3134e+001 1.2055e+002 +# -Range: 0-300 + +Gismondine + Ca2Al4Si4O16:9H2O +16.0000 H+ = + 2.0000 Ca++ + 4.0000 Al+++ + 4.0000 SiO2 + 17.0000 H2O + log_k 41.7170 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine +# Enthalpy of formation: 0 kcal/mol + +Glauberite + Na2Ca(SO4)2 = + 1.0000 Ca++ + 2.0000 Na+ + 2.0000 SO4-- + log_k -5.4690 + -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite +# Enthalpy of formation: 0 kcal/mol + +Goethite + FeOOH +3.0000 H+ = + 1.0000 Fe+++ + 2.0000 H2O + log_k 0.5345 + -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite +# Enthalpy of formation: -559.328 kJ/mol + -analytic -6.0331e+001 -1.0847e-002 4.7759e+003 1.9429e+001 8.1122e+001 +# -Range: 0-200 + +Greenalite + Fe3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Fe++ + 5.0000 H2O + log_k 22.6701 + -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite +# Enthalpy of formation: -787.778 kcal/mol + -analytic -1.4187e+001 -3.8377e-003 1.1710e+004 1.6442e+000 -4.8290e+005 +# -Range: 0-300 + +Grossular + Ca3Al2(SiO4)3 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O + log_k 51.9228 + -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular +# Enthalpy of formation: -1582.74 kcal/mol + -analytic 2.9389e+001 -2.2478e-002 2.0323e+004 -1.4624e+001 -2.5674e+005 +# -Range: 0-300 + +Gypsum + CaSO4:2H2O = + 1.0000 Ca++ + 1.0000 SO4-- + 2.0000 H2O + log_k -4.4823 + -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum +# Enthalpy of formation: -2022.69 kJ/mol + -analytic -2.4417e+002 -8.3329e-002 5.5958e+003 9.9301e+001 8.7389e+001 +# -Range: 0-300 + +Gyrolite + Ca2Si3O7(OH)2:1.5H2O +4.0000 H+ = + 2.0000 Ca++ + 3.0000 SiO2 + 4.5000 H2O + log_k 22.9099 + -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite +# Enthalpy of formation: -1176.55 kcal/mol + -analytic -2.4416e+001 1.4646e-002 1.6181e+004 2.3723e+000 -1.5369e+006 +# -Range: 0-300 + +HTcO4 + HTcO4 = + 1.0000 H+ + 1.0000 TcO4- + log_k 5.9566 + -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4 +# Enthalpy of formation: -703.945 kJ/mol + -analytic 3.0005e+001 7.6416e-003 -5.3546e+001 -1.0568e+001 -9.1953e-001 +# -Range: 0-200 + +Haiweeite + Ca(UO2)2(Si2O5)3:5H2O +6.0000 H+ = + 1.0000 Ca++ + 2.0000 UO2++ + 6.0000 SiO2 + 8.0000 H2O + log_k -7.0413 + -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite +# Enthalpy of formation: 0 kcal/mol + +Halite + NaCl = + 1.0000 Cl- + 1.0000 Na+ + log_k 1.5855 + -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite +# Enthalpy of formation: -98.26 kcal/mol + -analytic -1.0163e+002 -3.4761e-002 2.2796e+003 4.2802e+001 3.5602e+001 +# -Range: 0-300 + +Hatrurite + Ca3SiO5 +6.0000 H+ = + 1.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O + log_k 73.4056 + -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite +# Enthalpy of formation: -700.234 kcal/mol + -analytic -4.5448e+001 -1.9998e-002 2.3800e+004 1.8494e+001 -7.3385e+004 +# -Range: 0-300 + +Hausmannite + Mn3O4 +8.0000 H+ = + 1.0000 Mn++ + 2.0000 Mn+++ + 4.0000 H2O + log_k 10.1598 + -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite +# Enthalpy of formation: -1387.83 kJ/mol + -analytic -2.0600e+002 -2.2214e-002 2.0160e+004 6.2700e+001 3.1464e+002 +# -Range: 0-300 + +Heazlewoodite + Ni3S2 +4.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 HS- + 3.0000 Ni++ + log_k 28.2477 + -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite +# Enthalpy of formation: -203.012 kJ/mol + -analytic -3.5439e+002 -1.1740e-001 2.1811e+004 1.3919e+002 3.4044e+002 +# -Range: 0-300 + +Hedenbergite + CaFe(SiO3)2 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Fe++ + 2.0000 H2O + 2.0000 SiO2 + log_k 19.6060 + -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite +# Enthalpy of formation: -678.276 kcal/mol + -analytic -1.9473e+001 1.5288e-003 1.2910e+004 2.1729e+000 -9.0058e+005 +# -Range: 0-300 + +Hematite + Fe2O3 +6.0000 H+ = + 2.0000 Fe+++ + 3.0000 H2O + log_k 0.1086 + -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite +# Enthalpy of formation: -197.72 kcal/mol + -analytic -2.2015e+002 -6.0290e-002 1.1812e+004 8.0253e+001 1.8438e+002 +# -Range: 0-300 + +Hercynite + FeAl2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Al+++ + 4.0000 H2O + log_k 28.8484 + -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite +# Enthalpy of formation: -1966.45 kJ/mol + -analytic -3.1848e+002 -7.9501e-002 2.5892e+004 1.1483e+002 4.0412e+002 +# -Range: 0-300 + +Herzenbergite + SnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sn++ + log_k -15.5786 + -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite +# Enthalpy of formation: -25.464 kcal/mol + -analytic -1.3576e+002 -4.6594e-002 -1.1572e+003 5.5740e+001 -1.8018e+001 +# -Range: 0-300 + +Heulandite +# Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O + Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O + log_k 3.3506 + -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite +# Enthalpy of formation: -10594.5 kJ/mol + -analytic -1.8364e+001 2.7879e-002 2.8426e+004 -1.7427e+001 -3.4723e+006 +# -Range: 0-300 + +Hexahydrite + MgSO4:6H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 6.0000 H2O + log_k -1.7268 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite +# Enthalpy of formation: 0 kcal/mol + +Hf(s) + Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O + log_k 189.9795 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf +# Enthalpy of formation: -0.003 kJ/mol + +HfB2 + HfB2 +2.7500 H+ +2.2500 H2O = + 0.7500 B(OH)3 + 1.0000 Hf++++ + 1.2500 BH4- + log_k 55.7691 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2 +# Enthalpy of formation: -78.6 kJ/mol + +HfBr2 + HfBr2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Br- + log_k 114.9446 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 +# Enthalpy of formation: -98 kJ/mol + +HfBr4 + HfBr4 = + 1.0000 Hf++++ + 4.0000 Br- + log_k 48.2921 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4 +# Enthalpy of formation: -183.1 kJ/mol + +HfC + HfC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Hf++++ + log_k 215.0827 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfC +# Enthalpy of formation: -54 kJ/mol + +HfCl2 + HfCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Cl- + log_k 109.1624 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 +# Enthalpy of formation: -125 kJ/mol + +HfCl4 + HfCl4 = + 1.0000 Hf++++ + 4.0000 Cl- + log_k 38.0919 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4 +# Enthalpy of formation: -236.7 kJ/mol + +HfF2 + HfF2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 F- + log_k 81.7647 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 +# Enthalpy of formation: -235 kJ/mol + +HfF4 + HfF4 = + 1.0000 Hf++++ + 4.0000 F- + log_k -19.2307 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4 +# Enthalpy of formation: -461.4 kJ/mol + +HfI2 + HfI2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 I- + log_k 117.4971 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 +# Enthalpy of formation: -65 kJ/mol + +HfI4 + HfI4 = + 1.0000 Hf++++ + 4.0000 I- + log_k 54.1798 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4 +# Enthalpy of formation: -118 kJ/mol + +HfN + HfN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Hf++++ + 1.0000 NH3 + log_k 69.4646 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfN +# Enthalpy of formation: -89.3 kJ/mol + +HfO2 + HfO2 +4.0000 H+ = + 1.0000 Hf++++ + 2.0000 H2O + log_k 1.1829 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2 +# Enthalpy of formation: -267.1 kJ/mol + +HfS2 + HfS2 +2.0000 H+ = + 1.0000 Hf++++ + 2.0000 HS- + log_k -1.5845 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 +# Enthalpy of formation: -140 kJ/mol + +HfS3 + HfS3 +1.0000 H+ = + 1.0000 HS- + 1.0000 Hf++++ + 1.0000 S2-- + log_k -18.9936 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 +# Enthalpy of formation: -149 kJ/mol + +Hg2SO4 + Hg2SO4 = + 1.0000 Hg2++ + 1.0000 SO4-- + log_k -6.1170 + -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 +# Enthalpy of formation: -743.09 kJ/mol + -analytic -3.2342e+001 -1.9881e-002 1.6292e+003 1.0781e+001 2.7677e+001 +# -Range: 0-200 + +Hg2SeO3 + Hg2SeO3 = + 1.0000 Hg2++ + 1.0000 SeO3-- + log_k -14.2132 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 +# Enthalpy of formation: 0 kcal/mol + +HgSeO3 + HgSeO3 = + 1.0000 Hg++ + 1.0000 SeO3-- + log_k -13.8957 + -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3 +# Enthalpy of formation: 0 kcal/mol + +Hillebrandite + Ca2SiO3(OH)2:0.17H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 3.1700 H2O + log_k 36.8190 + -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite +# Enthalpy of formation: -637.404 kcal/mol + -analytic -1.9360e+001 -7.5176e-003 1.1947e+004 8.0558e+000 -1.4504e+005 +# -Range: 0-300 + +Hinsdalite + Al3PPbSO8(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O + log_k 9.8218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite +# Enthalpy of formation: 0 kcal/mol + +Ho + Ho +3.0000 H+ +0.7500 O2 = + 1.0000 Ho+++ + 1.5000 H2O + log_k 182.8097 + -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5903e+001 -2.8190e-002 5.9370e+004 2.3421e+001 9.2643e+002 +# -Range: 0-300 + +Ho(OH)3 + Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O + log_k 15.3852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Ho(OH)3(am) + Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O + log_k 17.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Ho2(CO3)3 + Ho2(CO3)3 +3.0000 H+ = + 2.0000 Ho+++ + 3.0000 HCO3- + log_k -2.8136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Ho2O3 + Ho2O3 +6.0000 H+ = + 2.0000 Ho+++ + 3.0000 H2O + log_k 47.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 +# Enthalpy of formation: 0 kcal/mol + +HoF3:.5H2O + HoF3:.5H2O = + 0.5000 H2O + 1.0000 Ho+++ + 3.0000 F- + log_k -16.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +HoPO4:10H2O + HoPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Ho+++ + 10.0000 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Hopeite + Zn3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Zn++ + 4.0000 H2O + log_k -10.6563 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite +# Enthalpy of formation: 0 kcal/mol + +Huntite + CaMg3(CO3)4 +4.0000 H+ = + 1.0000 Ca++ + 3.0000 Mg++ + 4.0000 HCO3- + log_k 10.3010 + -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite +# Enthalpy of formation: -1082.6 kcal/mol + -analytic -6.5000e+002 -1.9671e-001 2.4815e+004 2.5688e+002 3.8740e+002 +# -Range: 0-300 + +Hydroboracite + MgCaB6O11:6H2O +4.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 Mg++ + 6.0000 B(OH)3 + log_k 20.3631 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite +# Enthalpy of formation: 0 kcal/mol + +Hydrocerussite + Pb3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Pb++ + log_k 1.8477 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite +# Enthalpy of formation: 0 kcal/mol + +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O +6.0000 H+ = + 4.0000 HCO3- + 5.0000 Mg++ + 6.0000 H2O + log_k 30.8539 + -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite +# Enthalpy of formation: -1557.09 kcal/mol + -analytic -7.9288e+002 -2.1448e-001 3.6749e+004 3.0888e+002 5.7367e+002 +# -Range: 0-300 + +Hydrophilite + CaCl2 = + 1.0000 Ca++ + 2.0000 Cl- + log_k 11.7916 + -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite +# Enthalpy of formation: -795.788 kJ/mol + -analytic -2.2278e+002 -8.1414e-002 9.0298e+003 9.2349e+001 1.4097e+002 +# -Range: 0-300 + +Hydroxylapatite + Ca5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Ca++ + log_k -3.0746 + -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite +# Enthalpy of formation: -6685.52 kJ/mol + -analytic -8.5221e+002 -2.9430e-001 2.8125e+004 3.4044e+002 4.3911e+002 +# -Range: 0-300 + +Hydrozincite + Zn5(OH)6(CO3)2 +8.0000 H+ = + 2.0000 HCO3- + 5.0000 Zn++ + 6.0000 H2O + log_k 30.3076 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite +# Enthalpy of formation: 0 kcal/mol + +I2 + I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- + log_k -24.8084 + -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2 +# Enthalpy of formation: 0 kJ/mol + -analytic -1.7135e+002 -6.2810e-002 -4.7225e+003 7.3181e+001 -7.3640e+001 +# -Range: 0-300 + +Ice + H2O = + 1.0000 H2O + log_k 0.1387 + -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice +# Enthalpy of formation: -69.93 kcal/mol + -analytic -2.3260e+001 4.7948e-004 7.7351e+002 8.3499e+000 1.3143e+001 +# -Range: 0-200 + +Illite + K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O + log_k 9.0260 + -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite +# Enthalpy of formation: -1394.71 kcal/mol + -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006 +# -Range: 0-300 + +Ilmenite + FeTiO3 +2.0000 H+ +1.0000 H2O = + 1.0000 Fe++ + 1.0000 Ti(OH)4 + log_k 0.9046 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite +# Enthalpy of formation: -1236.65 kJ/mol + +In + In +3.0000 H+ +0.7500 O2 = + 1.0000 In+++ + 1.5000 H2O + log_k 81.6548 + -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In +# Enthalpy of formation: 0 kJ/mol + -analytic -1.1773e+002 -3.7657e-002 3.1802e+004 4.2438e+001 -9.6348e+004 +# -Range: 0-300 + +Jadeite + NaAl(SiO3)2 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 2.0000 SiO2 + log_k 8.3888 + -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite +# Enthalpy of formation: -722.116 kcal/mol + -analytic 1.5934e+000 5.0757e-003 9.5602e+003 -7.0164e+000 -8.4454e+005 +# -Range: 0-300 + +Jarosite + KFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O + log_k -9.3706 + -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite +# Enthalpy of formation: -894.79 kcal/mol + -analytic -1.0813e+002 -5.0381e-002 9.6893e+003 3.2832e+001 1.6457e+002 +# -Range: 0-200 + +Jarosite-Na + NaFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O + log_k -5.4482 + -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na +# Enthalpy of formation: 0 kcal/mol + +K + K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ + log_k 70.9861 + -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K +# Enthalpy of formation: 0 kJ/mol + -analytic -3.1102e+001 -1.0003e-002 2.1338e+004 1.3534e+001 3.3296e+002 +# -Range: 0-300 + +K-Feldspar + KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar +# Enthalpy of formation: -949.188 kcal/mol + -analytic -1.0684e+000 1.3111e-002 1.1671e+004 -9.9129e+000 -1.5855e+006 +# -Range: 0-300 + +K2CO3:1.5H2O + K2CO3:1.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.5000 H2O + 2.0000 K+ + log_k 13.3785 + -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O +# Enthalpy of formation: 0 kcal/mol + +K2O + K2O +2.0000 H+ = + 1.0000 H2O + 2.0000 K+ + log_k 84.0405 + -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O +# Enthalpy of formation: -86.8 kcal/mol + -analytic -1.8283e+001 -5.2255e-003 2.3184e+004 1.0553e+001 3.6177e+002 +# -Range: 0-300 + +K2Se + K2Se = + 1.0000 Se-- + 2.0000 K+ + log_k 11.2925 + -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se +# Enthalpy of formation: -92 kcal/mol + -analytic 1.8182e+001 7.8828e-003 2.6345e+003 -7.3075e+000 4.4732e+001 +# -Range: 0-200 + +K2UO4 + K2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 K+ + log_k 33.8714 + -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4 +# Enthalpy of formation: -1920.7 kJ/mol + -analytic -7.0905e+001 -2.5680e-003 1.2244e+004 2.6056e+001 2.0794e+002 +# -Range: 0-200 + +K3H(SO4)2 + K3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 K+ + log_k -3.6233 + -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2 +# Enthalpy of formation: 0 kcal/mol + +K8H4(CO3)6:3H2O + K8H4(CO3)6:3H2O +2.0000 H+ = + 3.0000 H2O + 6.0000 HCO3- + 8.0000 K+ + log_k 27.7099 + -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O +# Enthalpy of formation: 0 kcal/mol + +KAl(SO4)2 + KAl(SO4)2 = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + log_k 3.3647 + -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2 +# Enthalpy of formation: -2470.29 kJ/mol + -analytic -4.2785e+002 -1.6303e-001 1.5311e+004 1.7312e+002 2.3904e+002 +# -Range: 0-300 + +KBr + KBr = + 1.0000 Br- + 1.0000 K+ + log_k 1.0691 + -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr +# Enthalpy of formation: -393.798 kJ/mol + -analytic -7.3164e+001 -3.1240e-002 4.8140e+002 3.3104e+001 7.5336e+000 +# -Range: 0-300 + +KMgCl3 + KMgCl3 = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + log_k 21.2618 + -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3 +# Enthalpy of formation: -1086.6 kJ/mol + -analytic -8.4641e+000 -3.2688e-002 5.1496e+003 8.9652e+000 8.7450e+001 +# -Range: 0-200 + +KMgCl3:2H2O + KMgCl3:2H2O = + 1.0000 K+ + 1.0000 Mg++ + 2.0000 H2O + 3.0000 Cl- + log_k 13.9755 + -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O +# Enthalpy of formation: -1714.2 kJ/mol + -analytic -5.9982e+001 -3.3015e-002 4.6174e+003 2.7602e+001 7.8431e+001 +# -Range: 0-200 + +KNaCO3:6H2O + KNaCO3:6H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 K+ + 1.0000 Na+ + 6.0000 H2O + log_k 10.2593 + -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O +# Enthalpy of formation: 0 kcal/mol + +KTcO4 + KTcO4 = + 1.0000 K+ + 1.0000 TcO4- + log_k -2.2667 + -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4 +# Enthalpy of formation: -1021.67 kJ/mol + -analytic 1.8058e+001 -8.4795e-004 -2.3985e+003 -4.1788e+000 -1.5029e+005 +# -Range: 0-300 + +KUO2AsO4 + KUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 K+ + 1.0000 UO2++ + log_k -4.1741 + -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 +# Enthalpy of formation: 0 kcal/mol + +Kainite + KMgClSO4:3H2O = + 1.0000 Cl- + 1.0000 K+ + 1.0000 Mg++ + 1.0000 SO4-- + 3.0000 H2O + log_k -0.3114 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite +# Enthalpy of formation: 0 kcal/mol + +Kalicinite + KHCO3 = + 1.0000 HCO3- + 1.0000 K+ + log_k 0.2837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite +# Enthalpy of formation: 0 kcal/mol + +Kalsilite + KAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 SiO2 + 2.0000 H2O + log_k 10.8987 + -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite +# Enthalpy of formation: -509.408 kcal/mol + -analytic -6.7595e+000 -7.4301e-003 6.5380e+003 1.8999e-001 -2.2880e+005 +# -Range: 0-300 + +Kaolinite + Al2Si2O5(OH)4 +6.0000 H+ = + 2.0000 Al+++ + 2.0000 SiO2 + 5.0000 H2O + log_k 6.8101 + -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite +# Enthalpy of formation: -982.221 kcal/mol + -analytic 1.6835e+001 -7.8939e-003 7.7636e+003 -1.2190e+001 -3.2354e+005 +# -Range: 0-300 + +Karelianite + V2O3 +6.0000 H+ = + 2.0000 V+++ + 3.0000 H2O + log_k 9.9424 + -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite +# Enthalpy of formation: -1218.98 kJ/mol + -analytic -2.7961e+001 -7.1499e-003 6.7749e+003 5.8146e+000 2.6039e+005 +# -Range: 0-300 + +Kasolite + Pb(UO2)SiO4:H2O +4.0000 H+ = + 1.0000 Pb++ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O + log_k 7.2524 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite +# Enthalpy of formation: 0 kcal/mol + +Katoite + Ca3Al2H12O12 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 12.0000 H2O + log_k 78.9437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite +# Enthalpy of formation: 0 kcal/mol + +Kieserite + MgSO4:H2O = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SO4-- + log_k -0.2670 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite +# Enthalpy of formation: 0 kcal/mol + +Klockmannite + CuSe = + 1.0000 Cu++ + 1.0000 Se-- + log_k -41.6172 + -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite +# Enthalpy of formation: -10 kcal/mol + -analytic -2.3021e+001 -2.1458e-003 -8.5938e+003 4.3900e+000 -1.4593e+002 +# -Range: 0-200 + +Krutaite + CuSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Cu++ + 2.0000 H+ + 2.0000 Se-- + log_k -107.6901 + -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite +# Enthalpy of formation: -11.5 kcal/mol + -analytic -3.7735e+001 -8.7548e-004 -2.6352e+004 7.5528e+000 -4.4749e+002 +# -Range: 0-200 + +Kyanite + Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O + log_k 15.6740 + -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite +# Enthalpy of formation: -616.897 kcal/mol + -analytic -7.3335e+001 -3.2853e-002 1.2166e+004 2.3412e+001 1.8986e+002 +# -Range: 0-300 + +La + La +3.0000 H+ +0.7500 O2 = + 1.0000 La+++ + 1.5000 H2O + log_k 184.7155 + -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La +# Enthalpy of formation: 0 kJ/mol + -analytic -5.9508e+001 -2.7578e-002 5.9327e+004 2.1589e+001 9.2577e+002 +# -Range: 0-300 + +La(OH)3 + La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O + log_k 20.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3 +# Enthalpy of formation: 0 kcal/mol + +La(OH)3(am) + La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O + log_k 23.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +La2(CO3)3:8H2O + La2(CO3)3:8H2O +3.0000 H+ = + 2.0000 La+++ + 3.0000 HCO3- + 8.0000 H2O + log_k -4.3136 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O +# Enthalpy of formation: 0 kcal/mol + +La2O3 + La2O3 +6.0000 H+ = + 2.0000 La+++ + 3.0000 H2O + log_k 66.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 +# Enthalpy of formation: 0 kcal/mol + +LaCl3 + LaCl3 = + 1.0000 La+++ + 3.0000 Cl- + log_k 14.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 +# Enthalpy of formation: 0 kcal/mol + +LaCl3:7H2O + LaCl3:7H2O = + 1.0000 La+++ + 3.0000 Cl- + 7.0000 H2O + log_k 4.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O +# Enthalpy of formation: 0 kcal/mol + +LaF3:.5H2O + LaF3:.5H2O = + 0.5000 H2O + 1.0000 La+++ + 3.0000 F- + log_k -18.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +LaPO4:10H2O + LaPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 La+++ + 10.0000 H2O + log_k -12.3782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Lammerite + Cu3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cu++ + log_k 1.5542 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite +# Enthalpy of formation: 0 kcal/mol +Lanarkite + Pb2(SO4)O +2.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 2.0000 Pb++ + log_k -0.4692 + -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite +# Enthalpy of formation: -1171.59 kJ/mol + -analytic 5.1071e+000 -1.6655e-002 0.0000e+000 0.0000e+000 -5.5660e+004 +# -Range: 0-200 + +Lansfordite + MgCO3:5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 5.0000 H2O + log_k 4.8409 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite +# Enthalpy of formation: 0 kcal/mol + +Larnite + Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O + log_k 38.4665 + -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite +# Enthalpy of formation: -551.74 kcal/mol + -analytic 2.6900e+001 -2.1833e-003 1.0900e+004 -9.5257e+000 -7.2537e+004 +# -Range: 0-300 + +Laumontite + CaAl2Si4O12:4H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 8.0000 H2O + log_k 13.6667 + -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite +# Enthalpy of formation: -1728.66 kcal/mol + -analytic 1.1904e+000 8.1763e-003 1.9005e+004 -1.4561e+001 -1.5851e+006 +# -Range: 0-300 + +Laurite + RuS2 = + 1.0000 Ru++ + 1.0000 S2-- + log_k -73.2649 + -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite +# Enthalpy of formation: -199.586 kJ/mol + +Lawrencite + FeCl2 = + 1.0000 Fe++ + 2.0000 Cl- + log_k 9.0945 + -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite +# Enthalpy of formation: -341.65 kJ/mol + -analytic -2.2798e+002 -8.1819e-002 9.2620e+003 9.3097e+001 1.4459e+002 +# -Range: 0-300 + +Lawsonite + CaAl2Si2O7(OH)2:H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 6.0000 H2O + log_k 22.2132 + -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite +# Enthalpy of formation: -1158.1 kcal/mol + -analytic 1.3995e+001 -1.7668e-002 1.0119e+004 -8.3100e+000 1.5789e+002 +# -Range: 0-300 + +Leonite + K2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 4.0000 H2O + log_k -4.1123 + -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite +# Enthalpy of formation: 0 kcal/mol + +Li + Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ + log_k 72.7622 + -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li +# Enthalpy of formation: 0 kJ/mol + -analytic -1.0227e+002 -1.8118e-002 2.6262e+004 3.8056e+001 -1.6166e+005 +# -Range: 0-300 + +Li2Se + Li2Se +1.5000 O2 = + 1.0000 SeO3-- + 2.0000 Li+ + log_k 102.8341 + -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se +# Enthalpy of formation: -96 kcal/mol + -analytic 1.1933e+002 -6.9663e-003 2.7509e+004 -4.3124e+001 4.6710e+002 +# -Range: 0-200 + +Li2UO4 + Li2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Li+ + log_k 27.8421 + -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 +# Enthalpy of formation: -1968.2 kJ/mol + -analytic -1.4470e+002 -1.2024e-002 1.4899e+004 5.0984e+001 2.5306e+002 +# -Range: 0-200 + +LiUO2AsO4 + LiUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 Li+ + 1.0000 UO2++ + log_k -0.7862 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 +# Enthalpy of formation: 0 kcal/mol + +Lime + CaO +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + log_k 32.5761 + -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime +# Enthalpy of formation: -151.79 kcal/mol + -analytic -7.2686e+001 -1.7654e-002 1.2199e+004 2.8128e+001 1.9037e+002 +# -Range: 0-300 + +Linnaeite + Co3S4 +4.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 HS- + log_k -106.9017 + -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite +# Enthalpy of formation: -85.81 kcal/mol + -analytic -6.0034e+002 -2.0179e-001 -9.2145e+003 2.3618e+002 -1.4361e+002 +# -Range: 0-300 + +Litharge + PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + log_k 12.6388 + -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge +# Enthalpy of formation: -219.006 kJ/mol + -analytic -1.8683e+001 -2.0211e-003 4.1876e+003 7.2239e+000 7.1118e+001 +# -Range: 0-200 + +Lopezite + K2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 K+ + log_k -17.4366 + -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite +# Enthalpy of formation: -493.003 kcal/mol + -analytic 7.8359e+001 -2.2908e-002 -9.3812e+003 -2.3245e+001 -1.5933e+002 +# -Range: 0-200 + +Lu + Lu +3.0000 H+ +0.7500 O2 = + 1.0000 Lu+++ + 1.5000 H2O + log_k 181.3437 + -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu +# Enthalpy of formation: 0 kJ/mol + -analytic -6.8950e+001 -2.8643e-002 5.9209e+004 2.4332e+001 9.2392e+002 +# -Range: 0-300 + +Lu(OH)3 + Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O + log_k 14.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Lu(OH)3(am) + Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Lu2(CO3)3 + Lu2(CO3)3 +3.0000 H+ = + 2.0000 Lu+++ + 3.0000 HCO3- + log_k -2.0136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Lu2O3 + Lu2O3 +6.0000 H+ = + 2.0000 Lu+++ + 3.0000 H2O + log_k 45.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 +# Enthalpy of formation: 0 kcal/mol + +LuF3:.5H2O + LuF3:.5H2O = + 0.5000 H2O + 1.0000 Lu+++ + 3.0000 F- + log_k -15.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +LuPO4:10H2O + LuPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Lu+++ + 10.0000 H2O + log_k -11.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Magnesiochromite + MgCr2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 21.6927 + -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite +# Enthalpy of formation: -1783.6 kJ/mol + -analytic -1.7376e+002 -8.7429e-003 2.1600e+004 5.0762e+001 3.6685e+002 +# -Range: 0-200 + +Magnesite + MgCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + log_k 2.2936 + -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite +# Enthalpy of formation: -265.63 kcal/mol + -analytic -1.6665e+002 -4.9469e-002 6.4344e+003 6.5506e+001 1.0045e+002 +# -Range: 0-300 + +Magnetite + Fe3O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 10.4724 + -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite +# Enthalpy of formation: -267.25 kcal/mol + -analytic -3.0510e+002 -7.9919e-002 1.8709e+004 1.1178e+002 2.9203e+002 +# -Range: 0-300 + +Malachite + Cu2CO3(OH)2 +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Cu++ + 2.0000 H2O + log_k 5.9399 + -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite +# Enthalpy of formation: -251.9 kcal/mol + -analytic -2.7189e+002 -6.9454e-002 1.1451e+004 1.0511e+002 1.7877e+002 +# -Range: 0-300 + +Manganite + MnO(OH) +3.0000 H+ = + 1.0000 Mn+++ + 2.0000 H2O + log_k -0.1646 + -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite +# Enthalpy of formation: 0 kcal/mol + +Manganosite + MnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ + log_k 17.9240 + -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite +# Enthalpy of formation: -92.07 kcal/mol + -analytic -8.4114e+001 -1.8490e-002 8.7792e+003 3.1561e+001 1.3702e+002 +# -Range: 0-300 + +Margarite + CaAl4Si2O10(OH)2 +14.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 4.0000 Al+++ + 8.0000 H2O + log_k 41.0658 + -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite +# Enthalpy of formation: -1485.8 kcal/mol + -analytic -2.3138e+002 -8.2788e-002 3.0154e+004 7.9148e+001 4.7060e+002 +# -Range: 0-300 + +Massicot + PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + log_k 12.8210 + -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot +# Enthalpy of formation: -217.31 kJ/mol + -analytic -1.8738e+001 -2.0125e-003 4.2739e+003 7.2018e+000 7.2584e+001 +# -Range: 0-200 + +Matlockite + PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ + log_k -9.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite +# Enthalpy of formation: 0 kcal/mol + +Maximum_Microcline + KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline +# Enthalpy of formation: -949.188 kcal/mol + -analytic -9.4387e+000 1.3561e-002 1.2656e+004 -7.4925e+000 -1.6795e+006 +# -Range: 0-300 + +Mayenite + Ca12Al14O33 +66.0000 H+ = + 12.0000 Ca++ + 14.0000 Al+++ + 33.0000 H2O + log_k 494.2199 + -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite +# Enthalpy of formation: -4644 kcal/mol + -analytic -1.4778e+003 -2.9898e-001 2.4918e+005 4.9518e+002 4.2319e+003 +# -Range: 0-200 + +Melanterite + FeSO4:7H2O = + 1.0000 Fe++ + 1.0000 SO4-- + 7.0000 H2O + log_k -2.3490 + -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite +# Enthalpy of formation: -3014.48 kJ/mol + -analytic -2.6230e+002 -7.2469e-002 6.5854e+003 1.0484e+002 1.0284e+002 +# -Range: 0-300 + +Mercallite + KHSO4 = + 1.0000 H+ + 1.0000 K+ + 1.0000 SO4-- + log_k -1.4389 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite +# Enthalpy of formation: 0 kcal/mol + +Merwinite + MgCa3(SiO4)2 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 3.0000 Ca++ + 4.0000 H2O + log_k 68.5140 + -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite +# Enthalpy of formation: -1090.8 kcal/mol + -analytic -2.2524e+002 -4.2525e-002 3.5619e+004 7.9984e+001 -9.8259e+005 +# -Range: 0-300 + +Mesolite + Na.676Ca.657Al1.99Si3.01O10:2.647H2O +7.9600 H+ = + 0.6570 Ca++ + 0.6760 Na+ + 1.9900 Al+++ + 3.0100 SiO2 + 6.6270 H2O + log_k 13.6191 + -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite +# Enthalpy of formation: -5947.05 kJ/mol + -analytic 7.1993e+000 5.9356e-003 1.4717e+004 -1.3627e+001 -9.8863e+005 +# -Range: 0-300 + +Metacinnabar + HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ + log_k -38.5979 + -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar +# Enthalpy of formation: -11.8 kcal/mol + -analytic -1.5399e+002 -4.6740e-002 -6.7875e+003 6.1456e+001 -1.0587e+002 +# -Range: 0-300 + +Mg + Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ + log_k 122.5365 + -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5988e+001 -1.9356e-002 4.0318e+004 2.3862e+001 6.2914e+002 +# -Range: 0-300 + +Mg1.25SO4(OH)0.5:0.5H2O + Mg1.25SO4(OH)0.5:0.5H2O +0.5000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.2500 Mg++ + log_k 5.2600 + -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O +# Enthalpy of formation: -401.717 kcal/mol + -analytic -2.6791e+002 -8.7078e-002 1.1090e+004 1.0583e+002 1.7312e+002 +# -Range: 0-300 + +Mg1.5SO4(OH) + Mg1.5SO4(OH) +1.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.5000 Mg++ + log_k 9.2551 + -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH) +# Enthalpy of formation: -422.693 kcal/mol + -analytic -2.8698e+002 -9.1970e-002 1.3088e+004 1.1304e+002 2.0432e+002 +# -Range: 0-300 + +Mg2V2O7 + Mg2V2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 Mg++ + 2.0000 VO4--- + log_k -30.9025 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 +# Enthalpy of formation: -2836.23 kJ/mol + +MgBr2 + MgBr2 = + 1.0000 Mg++ + 2.0000 Br- + log_k 28.5302 + -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2 +# Enthalpy of formation: -124 kcal/mol + -analytic -2.1245e+002 -7.6168e-002 1.4466e+004 8.6940e+001 2.2579e+002 +# -Range: 0-300 + +MgBr2:6H2O + MgBr2:6H2O = + 1.0000 Mg++ + 2.0000 Br- + 6.0000 H2O + log_k 5.1656 + -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O +# Enthalpy of formation: -2409.73 kJ/mol + -analytic -1.3559e+002 -1.6479e-002 5.8571e+003 5.0924e+001 9.9508e+001 +# -Range: 0-200 + +MgCl2:2H2O + MgCl2:2H2O = + 1.0000 Mg++ + 2.0000 Cl- + 2.0000 H2O + log_k 12.7763 + -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O +# Enthalpy of formation: -1279.71 kJ/mol + -analytic -2.5409e+002 -8.1413e-002 1.0941e+004 1.0281e+002 1.7080e+002 +# -Range: 0-300 + +MgCl2:4H2O + MgCl2:4H2O = + 1.0000 Mg++ + 2.0000 Cl- + 4.0000 H2O + log_k 7.3581 + -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O +# Enthalpy of formation: -1899.01 kJ/mol + -analytic -2.7604e+002 -8.1648e-002 9.5501e+003 1.1140e+002 1.4910e+002 +# -Range: 0-300 + +MgCl2:H2O + MgCl2:H2O = + 1.0000 H2O + 1.0000 Mg++ + 2.0000 Cl- + log_k 16.1187 + -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O +# Enthalpy of formation: -966.631 kJ/mol + -analytic -2.4414e+002 -8.1310e-002 1.1862e+004 9.8878e+001 1.8516e+002 +# -Range: 0-300 + +MgOHCl + MgOHCl +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Mg++ + log_k 15.9138 + -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl +# Enthalpy of formation: -191.2 kcal/mol + -analytic -1.6614e+002 -4.9715e-002 1.0311e+004 6.5578e+001 1.6093e+002 +# -Range: 0-300 + +MgSO4 + MgSO4 = + 1.0000 Mg++ + 1.0000 SO4-- + log_k 4.8781 + -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4 +# Enthalpy of formation: -1284.92 kJ/mol + -analytic -2.2439e+002 -7.9688e-002 9.3058e+003 8.9622e+001 1.4527e+002 +# -Range: 0-300 + +MgSeO3 + MgSeO3 = + 1.0000 Mg++ + 1.0000 SeO3-- + log_k 1.7191 + -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3 +# Enthalpy of formation: -215.15 kcal/mol + -analytic -2.2593e+002 -8.1045e-002 8.4609e+003 9.0278e+001 1.3209e+002 +# -Range: 0-300 + +MgSeO3:6H2O + MgSeO3:6H2O = + 1.0000 Mg++ + 1.0000 SeO3-- + 6.0000 H2O + log_k -3.4222 + -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O +# Enthalpy of formation: -645.771 kcal/mol + -analytic -1.2807e+002 -1.5418e-002 4.0565e+003 4.6728e+001 6.8929e+001 +# -Range: 0-200 + +MgUO4 + MgUO4 +4.0000 H+ = + 1.0000 Mg++ + 1.0000 UO2++ + 2.0000 H2O + log_k 23.0023 + -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4 +# Enthalpy of formation: -1857.3 kJ/mol + -analytic -9.9954e+001 -2.0142e-002 1.3078e+004 3.4386e+001 2.0410e+002 +# -Range: 0-300 + +MgV2O6 + MgV2O6 +2.0000 H2O = + 1.0000 Mg++ + 2.0000 VO4--- + 4.0000 H+ + log_k -45.8458 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6 +# Enthalpy of formation: -2201.88 kJ/mol + +Millerite + NiS +1.0000 H+ = + 1.0000 HS- + 1.0000 Ni++ + log_k -8.0345 + -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite +# Enthalpy of formation: -82.171 kJ/mol + -analytic -1.4848e+002 -4.8834e-002 2.6981e+003 5.8976e+001 4.2145e+001 +# -Range: 0-300 + +Minium + Pb3O4 +8.0000 H+ = + 1.0000 Pb++++ + 2.0000 Pb++ + 4.0000 H2O + log_k 16.2585 + -delta_H 0 # Not possible to calculate enthalpy of reaction Minium +# Enthalpy of formation: -718.493 kJ/mol + +Minnesotaite + Fe3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Fe++ + 4.0000 H2O + 4.0000 SiO2 + log_k 13.9805 + -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite +# Enthalpy of formation: -1153.37 kcal/mol + -analytic -1.8812e+001 1.7261e-002 1.9804e+004 -6.4410e+000 -2.0433e+006 +# -Range: 0-300 + +Mirabilite + Na2SO4:10H2O = + 1.0000 SO4-- + 2.0000 Na+ + 10.0000 H2O + log_k -1.1398 + -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite +# Enthalpy of formation: -4328 kJ/mol + -analytic -2.1877e+002 -3.6692e-003 5.9214e+003 8.0361e+001 1.0063e+002 +# -Range: 0-200 + +Misenite + K8H6(SO4)7 = + 6.0000 H+ + 7.0000 SO4-- + 8.0000 K+ + log_k -11.0757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite +# Enthalpy of formation: 0 kcal/mol + +Mn + Mn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mn++ + log_k 82.9505 + -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5558e+001 -2.0429e-002 2.7571e+004 2.5098e+001 4.3024e+002 +# -Range: 0-300 + +Mn(OH)2(am) + Mn(OH)2 +2.0000 H+ = + 1.0000 Mn++ + 2.0000 H2O + log_k 15.3102 + -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am) +# Enthalpy of formation: -695.096 kJ/mol + -analytic -7.8518e+001 -7.5357e-003 8.0198e+003 2.7955e+001 1.3621e+002 +# -Range: 0-200 + +Mn(OH)3 + Mn(OH)3 +3.0000 H+ = + 1.0000 Mn+++ + 3.0000 H2O + log_k 6.3412 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Mn3(PO4)2 + Mn3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Mn++ + log_k 0.8167 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +MnCl2:2H2O + MnCl2:2H2O = + 1.0000 Mn++ + 2.0000 Cl- + 2.0000 H2O + log_k 4.0067 + -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O +# Enthalpy of formation: -1092.01 kJ/mol + -analytic -6.2823e+001 -2.3959e-002 2.9931e+003 2.5834e+001 5.0850e+001 +# -Range: 0-200 + +MnCl2:4H2O + MnCl2:4H2O = + 1.0000 Mn++ + 2.0000 Cl- + 4.0000 H2O + log_k 2.7563 + -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O +# Enthalpy of formation: -1687.41 kJ/mol + -analytic -1.1049e+002 -2.3376e-002 4.0458e+003 4.3097e+001 6.8742e+001 +# -Range: 0-200 + +MnCl2:H2O + MnCl2:H2O = + 1.0000 H2O + 1.0000 Mn++ + 2.0000 Cl- + log_k 5.5517 + -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O +# Enthalpy of formation: -789.793 kJ/mol + -analytic -4.5051e+001 -2.5923e-002 2.8739e+003 1.9674e+001 4.8818e+001 +# -Range: 0-200 + +MnHPO4 + MnHPO4 = + 1.0000 HPO4-- + 1.0000 Mn++ + log_k -12.9470 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 +# Enthalpy of formation: 0 kcal/mol + +MnO2(gamma) + MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- + log_k -16.1261 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) +# Enthalpy of formation: 0 kcal/mol + +MnSO4 + MnSO4 = + 1.0000 Mn++ + 1.0000 SO4-- + log_k 2.6561 + -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4 +# Enthalpy of formation: -1065.33 kJ/mol + -analytic -2.3088e+002 -8.2694e-002 8.1653e+003 9.3256e+001 1.2748e+002 +# -Range: 0-300 + +MnSe + MnSe = + 1.0000 Mn++ + 1.0000 Se-- + log_k -10.6848 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe +# Enthalpy of formation: -37 kcal/mol + -analytic -5.9960e+001 -1.5963e-002 1.2813e+003 2.0095e+001 2.0010e+001 +# -Range: 0-300 + +MnSeO3 + MnSeO3 = + 1.0000 Mn++ + 1.0000 SeO3-- + log_k -7.2700 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 +# Enthalpy of formation: 0 kcal/mol + +MnSeO3:2H2O + MnSeO3:2H2O = + 1.0000 Mn++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -6.3219 + -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O +# Enthalpy of formation: -314.423 kcal/mol + -analytic -4.3625e+001 -2.0426e-002 -2.5368e+002 1.7876e+001 -4.2927e+000 +# -Range: 0-200 + +MnV2O6 + MnV2O6 +2.0000 H2O = + 1.0000 Mn++ + 2.0000 VO4--- + 4.0000 H+ + log_k -52.0751 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6 +# Enthalpy of formation: -447.9 kcal/mol + +Mo + Mo +1.5000 O2 +1.0000 H2O = + 1.0000 MoO4-- + 2.0000 H+ + log_k 109.3230 + -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo +# Enthalpy of formation: 0 kJ/mol + -analytic -2.0021e+002 -8.3006e-002 4.1629e+004 8.0219e+001 -3.4570e+005 +# -Range: 0-300 + +MoSe2 + MoSe2 +3.0000 H2O +0.5000 O2 = + 1.0000 MoO4-- + 2.0000 Se-- + 6.0000 H+ + log_k -55.1079 + -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2 +# Enthalpy of formation: -47 kcal/mol + -analytic 1.3882e+002 -1.8590e-003 -1.7231e+004 -5.4797e+001 -2.9265e+002 +# -Range: 0-200 + +Modderite + CoAs +3.0000 H+ = + 1.0000 AsH3 + 1.0000 Co+++ + log_k -49.5512 + -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite +# Enthalpy of formation: -12.208 kcal/mol + +Molysite + FeCl3 = + 1.0000 Fe+++ + 3.0000 Cl- + log_k 13.5517 + -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite +# Enthalpy of formation: -399.24 kJ/mol + -analytic -3.1810e+002 -1.2357e-001 1.3860e+004 1.3010e+002 2.1637e+002 +# -Range: 0-300 + +Monohydrocalcite + CaCO3:H2O +1.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 HCO3- + log_k 2.6824 + -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite +# Enthalpy of formation: -1498.29 kJ/mol + -analytic -7.2614e+001 -1.7217e-002 3.1850e+003 2.8185e+001 5.4111e+001 +# -Range: 0-200 + +Monteponite + CdO +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O + log_k 15.0972 + -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite +# Enthalpy of formation: -258.35 kJ/mol + -analytic -5.0057e+001 -6.3629e-003 7.0898e+003 1.7486e+001 1.2041e+002 +# -Range: 0-200 + +Monticellite + CaMgSiO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 1.0000 SiO2 + 2.0000 H2O + log_k 29.5852 + -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite +# Enthalpy of formation: -540.8 kcal/mol + -analytic 1.5730e+001 -3.5567e-003 9.0789e+003 -6.3007e+000 1.4166e+002 +# -Range: 0-300 + +Montmor-Ca + Ca.165Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.1650 Ca++ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.4952 + -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca +# Enthalpy of formation: -1361.5 kcal/mol + -analytic 6.0725e+000 1.0644e-002 1.6024e+004 -1.6334e+001 -1.7982e+006 +# -Range: 0-300 + +Montmor-Cs + Cs.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 1.9913 + -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs +# Enthalpy of formation: -1363.52 kcal/mol + -analytic 9.9136e+000 1.2496e-002 1.5650e+004 -1.7601e+001 -1.8434e+006 +# -Range: 0-300 + +Montmor-K + K.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 K+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.1423 + -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K +# Enthalpy of formation: -1362.83 kcal/mol + -analytic 8.4757e+000 1.1219e-002 1.5654e+004 -1.6833e+001 -1.8386e+006 +# -Range: 0-300 + +Montmor-Mg + Mg.495Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.4950 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.3879 + -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg +# Enthalpy of formation: -1357.87 kcal/mol + -analytic -6.8505e+000 9.0710e-003 1.6817e+004 -1.1887e+001 -1.8323e+006 +# -Range: 0-300 + +Montmor-Na + Na.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Mg++ + 0.3300 Na+ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.4844 + -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na +# Enthalpy of formation: -1360.69 kcal/mol + -analytic 1.9601e+000 1.1342e-002 1.6051e+004 -1.4718e+001 -1.8160e+006 +# -Range: 0-300 + +Montroydite + HgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Hg++ + log_k 2.4486 + -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite +# Enthalpy of formation: -90.79 kJ/mol + -analytic -8.7302e+001 -1.7618e-002 4.0086e+003 3.2957e+001 6.2576e+001 +# -Range: 0-300 + +Mordenite + Ca.2895Na.361Al.94Si5.06O12:3.468H2O +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 5.0600 SiO2 + 5.3480 H2O + log_k -5.1969 + -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite +# Enthalpy of formation: -6736.64 kJ/mol + -analytic -5.4675e+001 3.2513e-002 2.3412e+004 -1.0419e+000 -3.2292e+006 +# -Range: 0-300 + +Mordenite-dehy + Ca.2895Na.361Al.94Si5.06O12 +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 1.8800 H2O + 5.0600 SiO2 + log_k 9.9318 + -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy +# Enthalpy of formation: -5642.44 kJ/mol + -analytic -5.0841e+001 2.5405e-002 2.7621e+004 -1.6331e+000 -3.1618e+006 +# -Range: 0-300 + +Morenosite + NiSO4:7H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 7.0000 H2O + log_k -2.0140 + -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite +# Enthalpy of formation: -2976.46 kJ/mol + -analytic -2.6654e+002 -7.2132e-002 6.7983e+003 1.0636e+002 1.0616e+002 +# -Range: 0-300 + +Muscovite + KAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 K+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O + log_k 13.5858 + -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite +# Enthalpy of formation: -1427.41 kcal/mol + -analytic 3.3085e+001 -1.2425e-002 1.2477e+004 -2.0865e+001 -5.4692e+005 +# -Range: 0-300 + +NH4HSe + NH4HSe = + 1.0000 NH3 + 1.0000 Se-- + 2.0000 H+ + log_k -22.0531 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe +# Enthalpy of formation: -133.041 kJ/mol + -analytic -8.8685e+000 6.7342e-003 -5.3028e+003 1.0468e+000 -9.0046e+001 +# -Range: 0-200 +Na + Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ + log_k 67.3804 + -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na +# Enthalpy of formation: 0 kJ/mol + -analytic -4.0458e+001 -8.7899e-003 2.1223e+004 1.5927e+001 -1.2715e+004 +# -Range: 0-300 + +Na2CO3 + Na2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + log_k 11.1822 + -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3 +# Enthalpy of formation: -1130.68 kJ/mol + -analytic -1.5495e+002 -4.3374e-002 6.4821e+003 6.3571e+001 1.0119e+002 +# -Range: 0-300 + +Na2CO3:7H2O + Na2CO3:7H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 7.0000 H2O + log_k 9.9459 + -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O +# Enthalpy of formation: -3199.19 kJ/mol + -analytic -2.0593e+002 -3.4509e-003 8.1601e+003 7.6594e+001 1.3864e+002 +# -Range: 0-200 + +Na2Cr2O7 + Na2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 Na+ + log_k -10.1597 + -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7 +# Enthalpy of formation: -473 kcal/mol + -analytic 4.4885e+001 -2.4919e-002 -5.0321e+003 -1.2430e+001 -8.5468e+001 +# -Range: 0-200 + +Na2CrO4 + Na2CrO4 = + 1.0000 CrO4-- + 2.0000 Na+ + log_k 2.9103 + -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4 +# Enthalpy of formation: -320.8 kcal/mol + -analytic 5.4985e+000 -9.9008e-003 1.0510e+002 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Na2O + Na2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ + log_k 67.4269 + -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O +# Enthalpy of formation: -99.14 kcal/mol + -analytic -6.3585e+001 -8.4695e-003 2.0923e+004 2.5601e+001 3.2651e+002 +# -Range: 0-300 + +Na2Se + Na2Se = + 1.0000 Se-- + 2.0000 Na+ + log_k 11.8352 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se +# Enthalpy of formation: -81.9 kcal/mol + -analytic -6.0070e+000 8.2821e-003 4.5816e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Na2Se2 + Na2Se2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 Na+ + 2.0000 Se-- + log_k -61.3466 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2 +# Enthalpy of formation: -92.8 kcal/mol + -analytic -2.7836e+001 7.7035e-003 -1.5040e+004 5.9131e+000 -2.5539e+002 +# -Range: 0-200 + +Na2SiO3 + Na2SiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 2.0000 Na+ + log_k 22.2418 + -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3 +# Enthalpy of formation: -373.19 kcal/mol + -analytic -3.4928e+001 5.6905e-003 1.0284e+004 1.1197e+001 -6.0134e+005 +# -Range: 0-300 + +Na2U2O7 + Na2U2O7 +6.0000 H+ = + 2.0000 Na+ + 2.0000 UO2++ + 3.0000 H2O + log_k 22.5917 + -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 +# Enthalpy of formation: -3203.8 kJ/mol + -analytic -8.6640e+001 -1.0903e-002 1.1841e+004 2.9406e+001 1.8479e+002 +# -Range: 0-300 + +Na2UO4(alpha) + Na2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Na+ + log_k 30.0231 + -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha) +# Enthalpy of formation: -1897.7 kJ/mol + -analytic -7.9767e+001 -1.0253e-002 1.1963e+004 2.9386e+001 1.8669e+002 +# -Range: 0-300 + +Na3H(SO4)2 + Na3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 Na+ + log_k -0.8906 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2 +# Enthalpy of formation: 0 kcal/mol + +Na3UO4 + Na3UO4 +4.0000 H+ = + 1.0000 UO2+ + 2.0000 H2O + 3.0000 Na+ + log_k 56.2574 + -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4 +# Enthalpy of formation: -2024 kJ/mol + -analytic -9.6724e+001 -6.2485e-003 1.9469e+004 3.6180e+001 3.0382e+002 +# -Range: 0-300 + +Na4Ca(SO4)3:2H2O + Na4Ca(SO4)3:2H2O = + 1.0000 Ca++ + 2.0000 H2O + 3.0000 SO4-- + 4.0000 Na+ + log_k -5.8938 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O +# Enthalpy of formation: 0 kcal/mol + +Na4SiO4 + Na4SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 4.0000 Na+ + log_k 70.6449 + -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4 +# Enthalpy of formation: -497.8 kcal/mol + -analytic -1.1969e+002 -6.5032e-003 2.6469e+004 4.4626e+001 -6.2007e+005 +# -Range: 0-300 + +Na4UO2(CO3)3 + Na4UO2(CO3)3 +3.0000 H+ = + 1.0000 UO2++ + 3.0000 HCO3- + 4.0000 Na+ + log_k 4.0395 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Na6Si2O7 + Na6Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 H2O + 6.0000 Na+ + log_k 101.6199 + -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 +# Enthalpy of formation: -856.3 kcal/mol + -analytic -1.0590e+002 4.5576e-003 3.6830e+004 3.8030e+001 -1.0276e+006 +# -Range: 0-300 + +NaBr + NaBr = + 1.0000 Br- + 1.0000 Na+ + log_k 2.9739 + -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr +# Enthalpy of formation: -361.062 kJ/mol + -analytic -9.3227e+001 -3.2780e-002 2.2910e+003 3.9713e+001 3.5777e+001 +# -Range: 0-300 + +NaBr:2H2O + NaBr:2H2O = + 1.0000 Br- + 1.0000 Na+ + 2.0000 H2O + log_k 2.1040 + -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O +# Enthalpy of formation: -951.968 kJ/mol + -analytic -4.1855e+001 -4.6170e-003 8.3883e+002 1.7182e+001 1.4259e+001 +# -Range: 0-200 + +NaFeO2 + NaFeO2 +4.0000 H+ = + 1.0000 Fe+++ + 1.0000 Na+ + 2.0000 H2O + log_k 19.8899 + -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2 +# Enthalpy of formation: -698.218 kJ/mol + -analytic -7.0047e+001 -9.6226e-003 1.0647e+004 2.3071e+001 1.8082e+002 +# -Range: 0-200 + +NaNpO2CO3:3.5H2O + NaNpO2CO3:3.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Na+ + 1.0000 NpO2+ + 3.5000 H2O + log_k -1.2342 + -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O +# Enthalpy of formation: -2935.76 kJ/mol + -analytic -1.4813e+002 -2.7355e-002 3.6537e+003 5.7701e+001 5.7055e+001 +# -Range: 0-300 + +NaTcO4 + NaTcO4 = + 1.0000 Na+ + 1.0000 TcO4- + log_k 1.5208 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4 +# Enthalpy of formation: 0 kcal/mol + +NaUO3 + NaUO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Na+ + 1.0000 UO2+ + log_k 8.3371 + -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3 +# Enthalpy of formation: -1494.9 kJ/mol + -analytic -3.6363e+001 7.0505e-004 4.5359e+003 1.1828e+001 7.0790e+001 +# -Range: 0-300 + +Nahcolite + NaHCO3 = + 1.0000 HCO3- + 1.0000 Na+ + log_k -0.1118 + -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite +# Enthalpy of formation: -226.4 kcal/mol + -analytic -2.2282e+002 -5.9693e-002 5.4887e+003 8.9744e+001 8.5712e+001 +# -Range: 0-300 + +Nantokite + CuCl = + 1.0000 Cl- + 1.0000 Cu+ + log_k -6.7623 + -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite +# Enthalpy of formation: -137.329 kJ/mol + -analytic -2.2442e+001 -1.1201e-002 -1.8709e+003 1.0221e+001 -3.1763e+001 +# -Range: 0-200 + +Natrolite + Na2Al2Si3O10:2H2O +8.0000 H+ = + 2.0000 Al+++ + 2.0000 Na+ + 3.0000 SiO2 + 6.0000 H2O + log_k 18.5204 + -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite +# Enthalpy of formation: -5718.56 kJ/mol + -analytic -2.7712e+001 -2.7963e-003 1.6075e+004 1.5332e+000 -9.5765e+005 +# -Range: 0-300 + +Natron + Na2CO3:10H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 10.0000 H2O + log_k 9.6102 + -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron +# Enthalpy of formation: -4079.39 kJ/mol + -analytic -1.9981e+002 -2.9247e-002 5.2937e+003 8.0973e+001 8.2662e+001 +# -Range: 0-300 + +Natrosilite + Na2Si2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ + 2.0000 SiO2 + log_k 18.1337 + -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite +# Enthalpy of formation: -590.36 kcal/mol + -analytic -2.7628e+001 1.6865e-002 1.3302e+004 4.2356e+000 -1.2828e+006 +# -Range: 0-300 + +Naumannite + Ag2Se = + 1.0000 Se-- + 2.0000 Ag+ + log_k -57.4427 + -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite +# Enthalpy of formation: -37.441 kJ/mol + -analytic -5.3844e+001 -1.0965e-002 -1.4739e+004 1.9842e+001 -2.2998e+002 +# -Range: 0-300 + +Nd + Nd +3.0000 H+ +0.7500 O2 = + 1.0000 Nd+++ + 1.5000 H2O + log_k 182.2233 + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd +# Enthalpy of formation: 0 kJ/mol + -analytic -2.7390e+002 -5.6545e-002 7.1502e+004 9.7969e+001 -8.2482e+005 +# -Range: 0-300 + +Nd(OH)3 + Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O + log_k 18.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Nd(OH)3(am) + Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O + log_k 20.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Nd(OH)3(c) + Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O + log_k 15.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c) +# Enthalpy of formation: 0 kcal/mol + +Nd2(CO3)3 + Nd2(CO3)3 +3.0000 H+ = + 2.0000 Nd+++ + 3.0000 HCO3- + log_k -3.6636 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Nd2O3 + Nd2O3 +6.0000 H+ = + 2.0000 Nd+++ + 3.0000 H2O + log_k 58.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 +# Enthalpy of formation: 0 kcal/mol + +NdF3:.5H2O + NdF3:.5H2O = + 0.5000 H2O + 1.0000 Nd+++ + 3.0000 F- + log_k -18.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +NdOHCO3 + NdOHCO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Nd+++ + log_k 2.8239 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3 +# Enthalpy of formation: 0 kcal/mol + +NdPO4:10H2O + NdPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Nd+++ + 10.0000 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Nepheline + NaAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 1.0000 SiO2 + 2.0000 H2O + log_k 13.8006 + -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline +# Enthalpy of formation: -500.241 kcal/mol + -analytic -2.4856e+001 -8.8171e-003 8.5653e+003 6.0904e+000 -2.2786e+005 +# -Range: 0-300 + +Nesquehonite + MgCO3:3H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 3.0000 H2O + log_k 4.9955 + -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite +# Enthalpy of formation: -472.576 kcal/mol + -analytic 1.3771e+002 -6.0397e-002 -3.5049e+004 -1.8831e+001 4.4213e+006 +# -Range: 0-300 + +Ni + Ni +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ni++ + log_k 50.9914 + -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni +# Enthalpy of formation: 0 kcal/mol + -analytic -5.8308e+001 -2.0133e-002 1.8444e+004 2.1590e+001 2.8781e+002 +# -Range: 0-300 + +Ni(OH)2 + Ni(OH)2 +2.0000 H+ = + 1.0000 Ni++ + 2.0000 H2O + log_k 12.7485 + -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2 +# Enthalpy of formation: -529.998 kJ/mol + -analytic -6.5279e+001 -5.9499e-003 7.3471e+003 2.2290e+001 1.2479e+002 +# -Range: 0-200 + +Ni2P2O7 + Ni2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 Ni++ + log_k -8.8991 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 +# Enthalpy of formation: 0 kcal/mol + +Ni2SiO4 + Ni2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Ni++ + log_k 14.3416 + -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4 +# Enthalpy of formation: -341.705 kcal/mol + -analytic -4.0414e+001 -1.1194e-002 9.6515e+003 1.2026e+001 -3.6336e+005 +# -Range: 0-300 + +Ni3(PO4)2 + Ni3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ni++ + log_k -6.6414 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +NiCO3 + NiCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Ni++ + log_k 3.5118 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 +# Enthalpy of formation: 0 kcal/mol + +NiCl2 + NiCl2 = + 1.0000 Ni++ + 2.0000 Cl- + log_k 8.6113 + -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2 +# Enthalpy of formation: -305.336 kJ/mol + -analytic -1.2416e+000 -2.3139e-002 2.6529e+003 3.1696e+000 4.5052e+001 +# -Range: 0-200 + +NiCl2:2H2O + NiCl2:2H2O = + 1.0000 Ni++ + 2.0000 Cl- + 2.0000 H2O + log_k 3.9327 + -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O +# Enthalpy of formation: -922.135 kJ/mol + -analytic -4.8814e+001 -2.2602e-002 2.5951e+003 2.0518e+001 4.4086e+001 +# -Range: 0-200 + +NiCl2:4H2O + NiCl2:4H2O = + 1.0000 Ni++ + 2.0000 Cl- + 4.0000 H2O + log_k 3.8561 + -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O +# Enthalpy of formation: -1516.05 kJ/mol + -analytic -1.0545e+002 -2.4691e-002 3.9978e+003 4.1727e+001 6.7926e+001 +# -Range: 0-200 + +NiF2 + NiF2 = + 1.0000 Ni++ + 2.0000 F- + log_k 0.8772 + -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2 +# Enthalpy of formation: -651.525 kJ/mol + -analytic -2.5291e+002 -8.4179e-002 9.3429e+003 1.0002e+002 1.4586e+002 +# -Range: 0-300 + +NiF2:4H2O + NiF2:4H2O = + 1.0000 Ni++ + 2.0000 F- + 4.0000 H2O + log_k -4.0588 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O +# Enthalpy of formation: 0 kcal/mol + +NiSO4 + NiSO4 = + 1.0000 Ni++ + 1.0000 SO4-- + log_k 5.3197 + -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4 +# Enthalpy of formation: -873.066 kJ/mol + -analytic -1.8878e+002 -7.6403e-002 7.9412e+003 7.6866e+001 1.2397e+002 +# -Range: 0-300 + +NiSO4:6H2O(alpha) + NiSO4:6H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 6.0000 H2O + log_k -2.0072 + -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha) +# Enthalpy of formation: -2682.99 kJ/mol + -analytic -1.1937e+002 -1.3785e-002 4.1543e+003 4.3454e+001 7.0587e+001 +# -Range: 0-200 + +Nickelbischofite + NiCl2:6H2O = + 1.0000 Ni++ + 2.0000 Cl- + 6.0000 H2O + log_k 3.1681 + -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite +# Enthalpy of formation: -2103.23 kJ/mol + -analytic -1.4340e+002 -2.1257e-002 5.1858e+003 5.4759e+001 8.8112e+001 +# -Range: 0-200 + +Ningyoite + CaUP2O8:2H2O +2.0000 H+ = + 1.0000 Ca++ + 1.0000 U++++ + 2.0000 H2O + 2.0000 HPO4-- + log_k -29.7931 + -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite +# Enthalpy of formation: -1016.65 kcal/mol + -analytic -1.0274e+002 -4.9041e-002 1.7779e+003 3.2973e+001 3.0227e+001 +# -Range: 0-200 + +Niter + KNO3 = + 1.0000 K+ + 1.0000 NO3- + log_k -0.2061 + -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter +# Enthalpy of formation: -494.46 kJ/mol + -analytic -6.5607e+001 -2.8165e-002 -4.0131e+002 3.0361e+001 -6.2425e+000 +# -Range: 0-300 + +Nitrobarite + Ba(NO3)2 = + 1.0000 Ba++ + 2.0000 NO3- + log_k -2.4523 + -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite +# Enthalpy of formation: -992.082 kJ/mol + -analytic -1.6179e+002 -6.5831e-002 1.2142e+003 7.0664e+001 1.8995e+001 +# -Range: 0-300 + +Nontronite-Ca + Ca.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.5822 + -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca +# Enthalpy of formation: -1166.7 kcal/mol + -analytic 1.6291e+001 4.3557e-003 1.0221e+004 -1.8690e+001 -1.5427e+006 +# -Range: 0-300 + +Nontronite-Cs + Cs.33Si4Fe1.67Mg.33H2O12 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Fe+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 5.7975 + -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs +# Enthalpy of formation: -1168.54 kcal/mol + -analytic -1.1646e+001 1.0033e-002 1.7668e+004 -9.0129e+000 -2.0143e+006 +# -Range: 0-300 + +Nontronite-H + H.33Fe2Al.33Si3.67H2O12 +6.9900 H+ = + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -12.5401 + -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H +# Enthalpy of formation: -1147.12 kcal/mol + -analytic 9.7794e+001 1.4055e-002 4.7440e+003 -4.7272e+001 -1.2103e+006 +# -Range: 0-300 + +Nontronite-K + K.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.8648 + -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K +# Enthalpy of formation: -1167.93 kcal/mol + -analytic 1.3630e+001 4.7708e-003 1.0073e+004 -1.7407e+001 -1.5803e+006 +# -Range: 0-300 + +Nontronite-Mg + Mg.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Mg++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.6200 + -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg +# Enthalpy of formation: -1162.93 kcal/mol + -analytic 5.5961e+001 1.0139e-002 8.0777e+003 -3.3164e+001 -1.4031e+006 +# -Range: 0-300 + +Nontronite-Na + Na.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.5263 + -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na +# Enthalpy of formation: -1165.8 kcal/mol + -analytic 6.7915e+001 1.2851e-002 7.1218e+003 -3.7112e+001 -1.3758e+006 +# -Range: 0-300 + +Np + Np +4.0000 H+ +1.0000 O2 = + 1.0000 Np++++ + 2.0000 H2O + log_k 174.1077 + -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np +# Enthalpy of formation: 0 kJ/mol + -analytic -3.2136e+001 -1.4340e-002 5.7853e+004 6.6512e+000 9.0275e+002 +# -Range: 0-300 + +Np(HPO4)2 + Np(HPO4)2 = + 1.0000 Np++++ + 2.0000 HPO4-- + log_k -30.9786 + -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 +# Enthalpy of formation: -3121.54 kJ/mol + -analytic -3.6627e+002 -1.3955e-001 7.1370e+003 1.4261e+002 1.1147e+002 +# -Range: 0-300 + +Np(OH)4 + Np(OH)4 +4.0000 H+ = + 1.0000 Np++++ + 4.0000 H2O + log_k 0.8103 + -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4 +# Enthalpy of formation: -1620.86 kJ/mol + -analytic -9.5122e+001 -1.0532e-002 7.1132e+003 3.0398e+001 1.1102e+002 +# -Range: 0-300 + +Np2O5 + Np2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 NpO2+ + log_k 9.5000 + -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 +# Enthalpy of formation: -513.232 kcal/mol + -analytic 5.9974e+003 1.4553e+000 -1.7396e+005 -2.3595e+003 -2.9689e+003 +# -Range: 25-150 + +NpO2 + NpO2 +4.0000 H+ = + 1.0000 Np++++ + 2.0000 H2O + log_k -7.8026 + -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2 +# Enthalpy of formation: -1074.07 kJ/mol + -analytic -7.0053e+001 -1.1017e-002 4.4742e+003 2.0421e+001 6.9836e+001 +# -Range: 0-300 + +NpO2(OH)2 + NpO2(OH)2 +2.0000 H+ = + 1.0000 NpO2++ + 2.0000 H2O + log_k 5.9851 + -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2 +# Enthalpy of formation: -1377.16 kJ/mol + -analytic -2.7351e+001 -1.5987e-003 3.8301e+003 8.4735e+000 5.9773e+001 +# -Range: 0-300 + +NpO2OH(am) + NpO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 NpO2+ + log_k 4.2364 + -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am) +# Enthalpy of formation: -1224.16 kJ/mol + -analytic -3.8824e+000 6.7122e-003 2.5390e+003 -9.7040e-001 3.9619e+001 +# -Range: 0-300 + +Okenite + CaSi2O4(OH)2:H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O + log_k 10.3816 + -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite +# Enthalpy of formation: -749.641 kcal/mol + -analytic -7.7353e+001 1.5091e-002 1.3023e+004 2.1337e+001 -1.1831e+006 +# -Range: 0-300 + +Orpiment + As2S3 +6.0000 H2O = + 2.0000 H2AsO3- + 3.0000 HS- + 5.0000 H+ + log_k -79.4159 + -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment +# Enthalpy of formation: -169.423 kJ/mol + -analytic -3.3964e+002 -1.4977e-001 -1.5711e+004 1.4448e+002 -2.4505e+002 +# -Range: 0-300 + +Otavite + CdCO3 +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HCO3- + log_k -1.7712 + -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite +# Enthalpy of formation: 0 kcal/mol + +Ottemannite + Sn2S3 +3.0000 H+ = + 1.0000 Sn++ + 1.0000 Sn++++ + 3.0000 HS- + log_k -46.2679 + -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite +# Enthalpy of formation: -63 kcal/mol + -analytic -6.2863e+001 -5.9171e-002 -1.3469e+004 3.2092e+001 -2.2870e+002 +# -Range: 0-200 + +Oxychloride-Mg + Mg2Cl(OH)3:4H2O +3.0000 H+ = + 1.0000 Cl- + 2.0000 Mg++ + 7.0000 H2O + log_k 25.8319 + -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg +# Enthalpy of formation: 0 kcal/mol + +P + P +1.5000 H2O +1.2500 O2 = + 1.0000 HPO4-- + 2.0000 H+ + log_k 132.1032 + -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P +# Enthalpy of formation: 0 kJ/mol + -analytic -9.2727e+001 -6.8342e-002 4.3465e+004 4.0156e+001 6.7826e+002 +# -Range: 0-300 + +Paragonite + NaAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Na+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O + log_k 17.5220 + -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite +# Enthalpy of formation: -1416.96 kcal/mol + -analytic 3.5507e+001 -1.0720e-002 1.3519e+004 -2.2283e+001 -4.5657e+005 +# -Range: 0-300 + +Paralaurionite + PbClOH +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Pb++ + log_k 0.2035 + -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite +# Enthalpy of formation: -460.417 kJ/mol + -analytic -1.1245e+001 -1.0520e-002 -5.3551e+002 6.6175e+000 -9.0896e+000 +# -Range: 0-200 + +Pargasite + NaCa2Al3Mg4Si6O22(OH)2 +22.0000 H+ = + 1.0000 Na+ + 2.0000 Ca++ + 3.0000 Al+++ + 4.0000 Mg++ + 6.0000 SiO2 + 12.0000 H2O + log_k 101.9939 + -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite +# Enthalpy of formation: -3016.62 kcal/mol + -analytic -6.7889e+001 -3.7817e-002 5.0493e+004 9.2705e+000 -1.0163e+006 +# -Range: 0-300 + +Parsonsite + Pb2UO2(PO4)2:2H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 HPO4-- + 2.0000 Pb++ + log_k -27.7911 + -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite +# Enthalpy of formation: 0 kcal/mol + +Pb + Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ + log_k 47.1871 + -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb +# Enthalpy of formation: 0 kJ/mol + -analytic -3.1784e+001 -1.4816e-002 1.4984e+004 1.3383e+001 2.3381e+002 +# -Range: 0-300 + +Pb(H2PO4)2 + Pb(H2PO4)2 = + 1.0000 Pb++ + 2.0000 H+ + 2.0000 HPO4-- + log_k -9.8400 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Pb(IO3)2 + Pb(IO3)2 = + 1.0000 Pb++ + 2.0000 IO3- + log_k -12.5173 + -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2 +# Enthalpy of formation: -495.525 kJ/mol + -analytic -5.3573e+000 -1.4164e-002 -3.6236e+003 3.7209e+000 -6.1532e+001 +# -Range: 0-200 + +Pb(N3)2(mono) + Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- + log_k -8.3583 + -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono) +# Enthalpy of formation: 478.251 kJ/mol + -analytic 6.0051e+001 -1.1168e-002 -7.0041e+003 -1.6812e+001 -1.1896e+002 +# -Range: 0-200 + +Pb(N3)2(orth) + Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- + log_k -8.7963 + -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth) +# Enthalpy of formation: 476.139 kJ/mol + -analytic 5.9779e+001 -1.1215e-002 -7.1081e+003 -1.6732e+001 -1.2073e+002 +# -Range: 0-200 + +Pb(Thiocyanate)2 + Pb(Thiocyanate)2 = + 1.0000 Pb++ + 2.0000 Thiocyanate- + log_k -0.0910 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 +# Enthalpy of formation: 151.212 kJ/mol + -analytic 7.4247e+000 -1.6226e-002 0.0000e+000 0.0000e+000 -2.3938e+005 +# -Range: 0-200 + +Pb2Cl2CO3 + Pb2Cl2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ + log_k -9.6180 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 +# Enthalpy of formation: 0 kcal/mol + +Pb2Cl5NH4 + Pb2Cl5NH4 = + 1.0000 H+ + 1.0000 NH3 + 2.0000 Pb++ + 5.0000 Cl- + log_k -19.6100 + -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 +# Enthalpy of formation: -1034.51 kJ/mol + -analytic 1.3149e+001 -4.8598e-002 -9.8473e+003 5.9552e+000 -1.6723e+002 +# -Range: 0-200 + +Pb2O(N3)2 + Pb2O(N3)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 N3- + 2.0000 Pb++ + log_k -13.7066 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2 +# Enthalpy of formation: 0 kcal/mol + +Pb2SiO4 + Pb2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Pb++ + log_k 18.0370 + -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 +# Enthalpy of formation: -1363.55 kJ/mol + -analytic 2.7287e+002 6.3875e-002 -3.7001e+003 -1.0568e+002 -6.2927e+001 +# -Range: 0-200 + +Pb3(PO4)2 + Pb3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Pb++ + log_k -19.9744 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Pb3SO6 + Pb3SO6 +4.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 3.0000 Pb++ + log_k 10.5981 + -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6 +# Enthalpy of formation: -1399.17 kJ/mol + -analytic -5.3308e+000 -1.8639e-002 3.0245e+003 4.5760e+000 5.1362e+001 +# -Range: 0-200 + +Pb4Cl2(OH)6 + Pb4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Pb++ + 6.0000 H2O + log_k 17.2793 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6 +# Enthalpy of formation: 0 kcal/mol + +Pb4O(PO4)2 + Pb4O(PO4)2 +4.0000 H+ = + 1.0000 H2O + 2.0000 HPO4-- + 4.0000 Pb++ + log_k -12.5727 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Pb4SO7 + Pb4SO7 +6.0000 H+ = + 1.0000 SO4-- + 3.0000 H2O + 4.0000 Pb++ + log_k 21.7354 + -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7 +# Enthalpy of formation: -1626.87 kJ/mol + -analytic -2.6884e+001 -2.1429e-002 6.8390e+003 1.2951e+001 1.1614e+002 +# -Range: 0-200 + +PbBr2 + PbBr2 = + 1.0000 Pb++ + 2.0000 Br- + log_k -5.2413 + -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2 +# Enthalpy of formation: -278.47 kJ/mol + -analytic 3.0977e+001 -1.6567e-002 -4.2879e+003 -6.8329e+000 -7.2825e+001 +# -Range: 0-200 + +PbBrF + PbBrF = + 1.0000 Br- + 1.0000 F- + 1.0000 Pb++ + log_k -8.0418 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF +# Enthalpy of formation: 0 kcal/mol + +PbCO3.PbO + PbCO3.PbO +3.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Pb++ + log_k 9.6711 + -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO +# Enthalpy of formation: -918.502 kJ/mol + -analytic -4.2160e+001 -1.4124e-002 3.8661e+003 1.7404e+001 6.5667e+001 +# -Range: 0-200 + +PbF2 + PbF2 = + 1.0000 Pb++ + 2.0000 F- + log_k -5.2047 + -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2 +# Enthalpy of formation: -663.937 kJ/mol + -analytic -2.2712e+002 -7.9552e-002 5.2198e+003 9.2173e+001 8.1516e+001 +# -Range: 0-300 + +PbFCl + PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ + log_k -8.9820 + -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl +# Enthalpy of formation: -534.692 kJ/mol + -analytic 6.1688e+000 -2.0732e-002 -3.4666e+003 1.0697e+000 -5.8869e+001 +# -Range: 0-200 + +PbHPO4 + PbHPO4 = + 1.0000 HPO4-- + 1.0000 Pb++ + log_k -15.7275 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: 0 kcal/mol + +PbI2 + PbI2 = + 1.0000 Pb++ + 2.0000 I- + log_k -8.0418 + -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2 +# Enthalpy of formation: -175.456 kJ/mol + -analytic 1.5277e+001 -2.0582e-002 -5.1256e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +PbSO4(NH3)2 + PbSO4(NH3)2 = + 1.0000 Pb++ + 1.0000 SO4-- + 2.0000 NH3 + log_k -2.0213 + -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2 +# Enthalpy of formation: -1099.64 kJ/mol + -analytic 3.5718e-001 -1.0192e-002 -2.0095e+003 2.9853e+000 -3.4124e+001 +# -Range: 0-200 + +PbSO4(NH3)4 + PbSO4(NH3)4 = + 1.0000 Pb++ + 1.0000 SO4-- + 4.0000 NH3 + log_k 1.5024 + -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4 +# Enthalpy of formation: -1265.18 kJ/mol + -analytic -4.1080e+001 -7.2307e-003 6.6637e+001 1.7984e+001 1.1460e+000 +# -Range: 0-200 + +PbSeO4 + PbSeO4 = + 1.0000 Pb++ + 1.0000 SeO4-- + log_k -6.9372 + -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4 +# Enthalpy of formation: -609.125 kJ/mol + -analytic 3.1292e+001 -1.4192e-002 -3.0980e+003 -9.5448e+000 -5.2618e+001 +# -Range: 0-200 + +Pd + Pd +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pd++ + log_k 12.0688 + -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd +# Enthalpy of formation: 0 kcal/mol + -analytic -6.2530e+001 -1.9774e-002 6.7013e+003 2.3441e+001 1.0459e+002 +# -Range: 0-300 + +PdO + PdO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pd++ + log_k 0.0643 + -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO +# Enthalpy of formation: -20.4 kcal/mol + -analytic -8.8921e+001 -1.9031e-002 3.8537e+003 3.3028e+001 6.0159e+001 +# -Range: 0-300 + +Penroseite + NiSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Ni++ + 2.0000 H+ + 2.0000 Se-- + log_k -98.8004 + -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite +# Enthalpy of formation: -26 kcal/mol + -analytic -4.7339e+001 -1.2035e-002 -2.3589e+004 1.2624e+001 -3.6808e+002 +# -Range: 0-300 + +Pentahydrite + MgSO4:5H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 5.0000 H2O + log_k -1.3872 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite +# Enthalpy of formation: 0 kcal/mol + +Periclase + MgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ + log_k 21.3354 + -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase +# Enthalpy of formation: -143.8 kcal/mol + -analytic -8.8465e+001 -1.8390e-002 1.0414e+004 3.2469e+001 1.6253e+002 +# -Range: 0-300 + +Petalite + LiAlSi4O10 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 4.0000 SiO2 + log_k -3.8153 + -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite +# Enthalpy of formation: -4886.15 kJ/mol + -analytic -6.6355e+000 2.4316e-002 1.5949e+004 -1.3341e+001 -2.2265e+006 +# -Range: 0-300 + +Phlogopite + KAlMg3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Mg++ + 3.0000 SiO2 + 6.0000 H2O + log_k 37.4400 + -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite +# Enthalpy of formation: -1488.07 kcal/mol + -analytic -8.7730e+001 -1.7253e-002 2.3748e+004 2.4465e+001 -8.9045e+005 +# -Range: 0-300 + +Phosgenite + Pb2(CO3)Cl2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ + log_k -9.6355 + -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite +# Enthalpy of formation: -1071.34 kJ/mol + -analytic 3.4909e+000 -2.9365e-002 -4.6327e+003 4.5068e+000 -7.8671e+001 +# -Range: 0-200 + +Picromerite + K2Mg(SO4)2:6H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 6.0000 H2O + log_k -4.4396 + -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite +# Enthalpy of formation: 0 kcal/mol + +Pirssonite + Na2Ca(CO3)2:2H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 Na+ + log_k 11.3230 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite +# Enthalpy of formation: 0 kcal/mol + +Plattnerite + PbO2 +4.0000 H+ = + 1.0000 Pb++++ + 2.0000 H2O + log_k -7.9661 + -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite +# Enthalpy of formation: -277.363 kJ/mol + +Plumbogummite + PbAl3(PO4)2(OH)5:H2O +7.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 3.0000 Al+++ + 6.0000 H2O + log_k -8.1463 + -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite +# Enthalpy of formation: 0 kcal/mol + +Pm + Pm +3.0000 H+ +0.7500 O2 = + 1.0000 Pm+++ + 1.5000 H2O + log_k 180.6737 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm +# Enthalpy of formation: 0 kcal/mol + +Pm(OH)3 + Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O + log_k 17.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Pm(OH)3(am) + Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O + log_k 18.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Pm2(CO3)3 + Pm2(CO3)3 +3.0000 H+ = + 2.0000 Pm+++ + 3.0000 HCO3- + log_k -3.5636 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Pm2O3 + Pm2O3 +6.0000 H+ = + 2.0000 Pm+++ + 3.0000 H2O + log_k 48.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 +# Enthalpy of formation: 0 kcal/mol + +PmF3:.5H2O + PmF3:.5H2O = + 0.5000 H2O + 1.0000 Pm+++ + 3.0000 F- + log_k -18.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +PmPO4:10H2O + PmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pm+++ + 10.0000 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Polydymite + Ni3S4 +2.0000 H+ = + 1.0000 S2-- + 2.0000 HS- + 3.0000 Ni++ + log_k -48.9062 + -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite +# Enthalpy of formation: -78.014 kcal/mol + -analytic -1.8030e+001 -4.6945e-002 -1.1557e+004 8.8339e+000 -1.9625e+002 +# -Range: 0-200 + +Polyhalite + K2MgCa2(SO4)4:2H2O = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 H2O + 2.0000 K+ + 4.0000 SO4-- + log_k -14.3124 + -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite +# Enthalpy of formation: 0 kcal/mol + +Portlandite + Ca(OH)2 +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O + log_k 22.5552 + -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite +# Enthalpy of formation: -986.074 kJ/mol + -analytic -8.3848e+001 -1.8373e-002 9.3154e+003 3.2584e+001 1.4538e+002 +# -Range: 0-300 + +Pr + Pr +3.0000 H+ +0.7500 O2 = + 1.0000 Pr+++ + 1.5000 H2O + log_k 183.6893 + -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr +# Enthalpy of formation: 0 kJ/mol + -analytic -4.1136e+002 -7.5853e-002 7.9974e+004 1.4718e+002 -1.3148e+006 +# -Range: 0-300 + +Pr(OH)3 + Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O + log_k 19.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Pr(OH)3(am) + Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O + log_k 21.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Pr2(CO3)3 + Pr2(CO3)3 +3.0000 H+ = + 2.0000 Pr+++ + 3.0000 HCO3- + log_k -3.8136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Pr2O3 + Pr2O3 +6.0000 H+ = + 2.0000 Pr+++ + 3.0000 H2O + log_k 61.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 +# Enthalpy of formation: 0 kcal/mol + +PrF3:.5H2O + PrF3:.5H2O = + 0.5000 H2O + 1.0000 Pr+++ + 3.0000 F- + log_k -18.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +PrPO4:10H2O + PrPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pr+++ + 10.0000 H2O + log_k -12.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Prehnite + Ca2Al2Si3O10(OH)2 +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O + log_k 32.9305 + -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite +# Enthalpy of formation: -1481.65 kcal/mol + -analytic -3.5763e+001 -2.1396e-002 2.0167e+004 6.3554e+000 -7.4967e+005 +# -Range: 0-300 + +Przhevalskite + Pb(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -20.0403 + -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite +# Enthalpy of formation: -1087.51 kcal/mol + -analytic -2.9817e+001 -4.0756e-002 1.0077e+003 7.4885e+000 1.7122e+001 +# -Range: 0-200 + +Pseudowollastonite + CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 + log_k 13.9997 + -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite +# Enthalpy of formation: -388.9 kcal/mol + -analytic 2.6691e+001 6.3323e-003 5.5723e+003 -1.1822e+001 -3.6038e+005 +# -Range: 0-300 + +Pu + Pu +4.0000 H+ +1.0000 O2 = + 1.0000 Pu++++ + 2.0000 H2O + log_k 170.3761 + -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu +# Enthalpy of formation: 0 kJ/mol + -analytic -1.9321e+002 -3.4314e-002 6.6737e+004 6.3552e+001 -6.4737e+005 +# -Range: 0-300 + +Pu(HPO4)2 + Pu(HPO4)2 = + 1.0000 Pu++++ + 2.0000 HPO4-- + log_k -27.7025 + -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 +# Enthalpy of formation: -3086.61 kJ/mol + -analytic -3.6565e+002 -1.3961e-001 7.9105e+003 1.4265e+002 1.2354e+002 +# -Range: 0-300 + +Pu(OH)3 + Pu(OH)3 +3.0000 H+ = + 1.0000 Pu+++ + 3.0000 H2O + log_k 22.4499 + -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3 +# Enthalpy of formation: -1301 kJ/mol + -analytic -6.1342e+001 -8.6952e-003 9.7733e+003 2.1664e+001 1.5252e+002 +# -Range: 0-300 + +Pu(OH)4 + Pu(OH)4 +4.0000 H+ = + 1.0000 Pu++++ + 4.0000 H2O + log_k 0.7578 + -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 +# Enthalpy of formation: -1610.59 kJ/mol + -analytic -9.3473e+001 -1.0579e-002 6.5974e+003 3.0415e+001 1.0297e+002 +# -Range: 0-300 + +Pu2O3 + Pu2O3 +6.0000 H+ = + 2.0000 Pu+++ + 3.0000 H2O + log_k 48.1332 + -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3 +# Enthalpy of formation: -1680.36 kJ/mol + -analytic -8.7831e+001 -1.9784e-002 2.0832e+004 2.9096e+001 3.2509e+002 +# -Range: 0-300 + +PuF3 + PuF3 = + 1.0000 Pu+++ + 3.0000 F- + log_k -10.1872 + -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3 +# Enthalpy of formation: -1551.33 kJ/mol + -analytic -3.1104e+002 -1.0854e-001 8.7435e+003 1.2279e+002 1.3653e+002 +# -Range: 0-300 + +PuF4 + PuF4 = + 1.0000 Pu++++ + 4.0000 F- + log_k -13.2091 + -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4 +# Enthalpy of formation: -1777.24 kJ/mol + -analytic -4.3072e+002 -1.4500e-001 1.4076e+004 1.6709e+002 2.1977e+002 +# -Range: 0-300 + +PuO2 + PuO2 +4.0000 H+ = + 1.0000 Pu++++ + 2.0000 H2O + log_k -7.3646 + -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2 +# Enthalpy of formation: -1055.69 kJ/mol + -analytic -7.1933e+001 -1.1841e-002 4.4494e+003 2.1491e+001 6.9450e+001 +# -Range: 0-300 + +PuO2(OH)2 + PuO2(OH)2 +2.0000 H+ = + 1.0000 PuO2++ + 2.0000 H2O + log_k 3.5499 + -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2 +# Enthalpy of formation: -1357.52 kJ/mol + -analytic -2.6536e+001 -1.6542e-003 2.8262e+003 8.5277e+000 4.4108e+001 +# -Range: 0-300 + +PuO2HPO4 + PuO2HPO4 = + 1.0000 HPO4-- + 1.0000 PuO2++ + log_k -12.6074 + -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4 +# Enthalpy of formation: -2103.55 kJ/mol + -analytic -1.6296e+002 -6.6166e-002 3.0557e+003 6.4577e+001 4.7729e+001 +# -Range: 0-300 + +PuO2OH(am) + PuO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 PuO2+ + log_k 5.4628 + -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am) +# Enthalpy of formation: -1157.53 kJ/mol + -analytic -3.1316e+000 6.7573e-003 2.6884e+003 -9.8622e-001 4.1951e+001 +# -Range: 0-300 + +Pyrite + FeS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Fe++ + 1.7500 HS- + log_k -24.6534 + -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite +# Enthalpy of formation: -41 kcal/mol + -analytic -2.4195e+002 -8.7948e-002 -6.2911e+002 9.9248e+001 -9.7454e+000 +# -Range: 0-300 + +Pyrolusite + MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- + log_k -17.6439 + -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite +# Enthalpy of formation: -520.031 kJ/mol + -analytic -1.1541e+002 -4.1665e-002 -1.8960e+003 4.7094e+001 -2.9551e+001 +# -Range: 0-300 + +Pyromorphite + Pb5(PO4)3Cl +3.0000 H+ = + 1.0000 Cl- + 3.0000 HPO4-- + 5.0000 Pb++ + log_k -47.8954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite +# Enthalpy of formation: 0 kcal/mol + +Pyromorphite-OH + Pb5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Pb++ + log_k -26.2653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH +# Enthalpy of formation: 0 kcal/mol + +Pyrophyllite + Al2Si4O10(OH)2 +6.0000 H+ = + 2.0000 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 0.4397 + -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite +# Enthalpy of formation: -1345.31 kcal/mol + -analytic 1.1066e+001 1.2707e-002 1.6417e+004 -1.9596e+001 -1.8791e+006 +# -Range: 0-300 + +Pyrrhotite + FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- + log_k -3.7193 + -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite +# Enthalpy of formation: -24 kcal/mol + -analytic -1.5785e+002 -5.2258e-002 3.9711e+003 6.3195e+001 6.2012e+001 +# -Range: 0-300 + +Quartz + SiO2 = + 1.0000 SiO2 + log_k -3.9993 + -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz +# Enthalpy of formation: -217.65 kcal/mol + -analytic 7.7698e-002 1.0612e-002 3.4651e+003 -4.3551e+000 -7.2138e+005 +# -Range: 0-300 + +Ra + Ra +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ra++ + log_k 141.3711 + -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra +# Enthalpy of formation: 0 kJ/mol + -analytic 4.9867e+001 5.9412e-003 4.0293e+004 -1.8356e+001 6.8421e+002 +# -Range: 0-200 + +Ra(NO3)2 + Ra(NO3)2 = + 1.0000 Ra++ + 2.0000 NO3- + log_k -2.2419 + -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2 +# Enthalpy of formation: -991.706 kJ/mol + -analytic 2.2001e+001 -9.5263e-003 -3.9389e+003 -3.3143e+000 -6.6896e+001 +# -Range: 0-200 + +RaCl2:2H2O + RaCl2:2H2O = + 1.0000 Ra++ + 2.0000 Cl- + 2.0000 H2O + log_k -0.7647 + -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O +# Enthalpy of formation: -1466.07 kJ/mol + -analytic -2.5033e+001 -1.8918e-002 -1.5713e+003 1.4213e+001 -2.6673e+001 +# -Range: 0-200 + +RaSO4 + RaSO4 = + 1.0000 Ra++ + 1.0000 SO4-- + log_k -10.4499 + -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4 +# Enthalpy of formation: -1477.51 kJ/mol + -analytic 4.8025e+001 -1.1376e-002 -5.1347e+003 -1.5306e+001 -8.7211e+001 +# -Range: 0-200 + +Rankinite + Ca3Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O + log_k 51.9078 + -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite +# Enthalpy of formation: -941.7 kcal/mol + -analytic -9.6393e+001 -1.6592e-002 2.4832e+004 3.2541e+001 -9.4630e+005 +# -Range: 0-300 + +Rb + Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ + log_k 71.1987 + -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb +# Enthalpy of formation: 0 kJ/mol + -analytic -2.1179e+001 -8.7978e-003 2.0934e+004 1.0011e+001 3.2667e+002 +# -Range: 0-300 + +Rb2UO4 + Rb2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Rb+ + log_k 34.0089 + -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4 +# Enthalpy of formation: -1922.7 kJ/mol + -analytic -3.8205e+001 3.1862e-003 1.0973e+004 1.3925e+001 1.8636e+002 +# -Range: 0-200 + +Re + Re +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 ReO4- + log_k 105.9749 + -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re +# Enthalpy of formation: 0 kJ/mol + -analytic 1.4535e+001 -2.9877e-002 2.9910e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +Realgar + AsS +2.0000 H2O = + 0.5000 S2O4-- + 1.0000 AsH3 + 1.0000 H+ + log_k -60.2768 + -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar +# Enthalpy of formation: -71.406 kJ/mol + +Rhodochrosite + MnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mn++ + log_k -0.1928 + -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite +# Enthalpy of formation: -212.521 kcal/mol + -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001 +# -Range: 0-300 + +Rhodonite + MnSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ + 1.0000 SiO2 + log_k 9.7301 + -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite +# Enthalpy of formation: -1319.42 kJ/mol + -analytic 2.0585e+001 4.9941e-003 4.5816e+003 -9.8212e+000 -3.0658e+005 +# -Range: 0-300 + +Ripidolite-14A + Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O + log_k 60.9638 + -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A +# Enthalpy of formation: -1947.87 kcal/mol + -analytic -1.8376e+002 -6.1934e-002 3.2458e+004 6.2290e+001 5.0653e+002 +# -Range: 0-300 + +Ripidolite-7A + Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O + log_k 64.3371 + -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A +# Enthalpy of formation: -1944.56 kcal/mol + -analytic -1.9557e+002 -6.3779e-002 3.3634e+004 6.7057e+001 5.2489e+002 +# -Range: 0-300 + +Romarchite + SnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sn++ + log_k 1.3625 + -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite +# Enthalpy of formation: -68.34 kcal/mol + -analytic -6.3187e+001 -1.5821e-002 2.2786e+003 2.4900e+001 3.5574e+001 +# -Range: 0-300 + +Ru + Ru +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ru++ + log_k 16.6701 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru +# Enthalpy of formation: 0 kJ/mol + +Ru(OH)3:H2O(am) + Ru(OH)3:H2O +3.0000 H+ = + 1.0000 Ru+++ + 4.0000 H2O + log_k 1.6338 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am) +# Enthalpy of formation: 0 kcal/mol + +RuBr3 + RuBr3 = + 1.0000 Ru+++ + 3.0000 Br- + log_k 3.1479 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3 +# Enthalpy of formation: -147.76 kJ/mol + +RuCl3 + RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- + log_k 10.8215 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3 +# Enthalpy of formation: -221.291 kJ/mol + +RuI3 + RuI3 = + 1.0000 Ru+++ + 3.0000 I- + log_k -12.4614 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3 +# Enthalpy of formation: -58.425 kJ/mol + +RuO2 + RuO2 +2.0000 H+ = + 1.0000 Ru(OH)2++ + log_k -5.4835 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2 +# Enthalpy of formation: -307.233 kJ/mol + +RuO2:2H2O(am) + RuO2:2H2O +2.0000 H+ = + 1.0000 Ru(OH)2++ + 2.0000 H2O + log_k 0.9045 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am) +# Enthalpy of formation: 0 kcal/mol + +RuO4 + RuO4 = + 1.0000 RuO4 + log_k -0.9636 + -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4 +# Enthalpy of formation: -244.447 kJ/mol + +RuSe2 + RuSe2 +2.0000 H2O = + 1.0000 Ru(OH)2++ + 2.0000 H+ + 2.0000 Se-- + log_k -113.7236 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 +# Enthalpy of formation: -146.274 kJ/mol + +Rutherfordine + UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ + log_k -4.1064 + -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine +# Enthalpy of formation: -1689.53 kJ/mol + -analytic -8.8224e+001 -3.1434e-002 2.6675e+003 3.4161e+001 4.1650e+001 +# -Range: 0-300 + +Rutile + TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 + log_k -9.6452 + -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile +# Enthalpy of formation: -226.107 kcal/mol + +S + S +1.0000 H2O = + 0.5000 O2 + 1.0000 H+ + 1.0000 HS- + log_k -45.0980 + -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S +# Enthalpy of formation: 0 kJ/mol + -analytic -8.8928e+001 -2.8454e-002 -1.1516e+004 3.6747e+001 -1.7966e+002 +# -Range: 0-300 + +Safflorite + CoAs2 +2.0000 H2O +1.0000 H+ +0.5000 O2 = + 1.0000 AsH3 + 1.0000 Co++ + 1.0000 H2AsO3- + log_k -3.6419 + -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite +# Enthalpy of formation: -23.087 kcal/mol + +Saleeite + Mg(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -19.4575 + -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite +# Enthalpy of formation: -1189.61 kcal/mol + -analytic -6.0028e+001 -4.4391e-002 3.9168e+003 1.6428e+001 6.6533e+001 +# -Range: 0-200 + +Sanbornite + BaSi2O5 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 SiO2 + log_k 9.4753 + -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite +# Enthalpy of formation: -2547.8 kJ/mol + -analytic -2.5381e+001 1.2999e-002 1.2330e+004 2.1053e+000 -1.3913e+006 +# -Range: 0-300 + +Sanidine_high + KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 + log_k 0.9239 + -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high +# Enthalpy of formation: -946.538 kcal/mol + -analytic -3.4889e+000 1.4495e-002 1.2856e+004 -9.8978e+000 -1.6572e+006 +# -Range: 0-300 + +Saponite-Ca + Ca.165Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.2900 + -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca +# Enthalpy of formation: -1436.51 kcal/mol + -analytic -4.6904e+001 6.2555e-003 2.2572e+004 5.3198e+000 -1.5725e+006 +# -Range: 0-300 + +Saponite-Cs + Cs.33Si3.67Al.33Mg3O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Cs+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 25.8528 + -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs +# Enthalpy of formation: -1438.44 kcal/mol + -analytic -7.7732e+001 -3.6418e-005 2.3346e+004 1.7578e+001 -1.6319e+006 +# -Range: 0-300 + +Saponite-H + H.33Mg3Al.33Si3.67O10(OH)2 +6.9900 H+ = + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 25.3321 + -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H +# Enthalpy of formation: -1416.94 kcal/mol + -analytic -3.9828e+001 8.9566e-003 2.2165e+004 2.3941e+000 -1.5933e+006 +# -Range: 0-300 + +Saponite-K + K.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.0075 + -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K +# Enthalpy of formation: -1437.74 kcal/mol + -analytic 3.2113e+001 1.8392e-002 1.7918e+004 -2.2874e+001 -1.3542e+006 +# -Range: 0-300 + +Saponite-Mg + Mg3.165Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 3.1650 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.2523 + -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg +# Enthalpy of formation: -1432.79 kcal/mol + -analytic 9.8888e+000 1.4320e-002 1.9418e+004 -1.5259e+001 -1.3716e+006 +# -Range: 0-300 + +Saponite-Na + Na.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.3459 + -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na +# Enthalpy of formation: -1435.61 kcal/mol + -analytic -6.7611e+001 4.7327e-003 2.3586e+004 1.2868e+001 -1.6493e+006 +# -Range: 0-300 + +Sb + Sb +1.5000 H2O +0.7500 O2 = + 1.0000 Sb(OH)3 + log_k 52.7918 + -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb +# Enthalpy of formation: 0 kJ/mol + +Sb(OH)3 + Sb(OH)3 = + 1.0000 Sb(OH)3 + log_k -7.0953 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Sb2O3 + Sb2O3 +3.0000 H2O = + 2.0000 Sb(OH)3 + log_k -8.9600 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 +# Enthalpy of formation: 0 kcal/mol + -analytic 2.3982e+000 -7.6326e-005 -3.3787e+003 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +Sb2O4 + Sb2O4 +3.0000 H2O = + 0.5000 O2 + 2.0000 Sb(OH)3 + log_k -39.6139 + -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4 +# Enthalpy of formation: -907.251 kJ/mol + +Sb2O5 + Sb2O5 +3.0000 H2O = + 1.0000 O2 + 2.0000 Sb(OH)3 + log_k -46.9320 + -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 +# Enthalpy of formation: -971.96 kJ/mol + +Sb4O6(cubic) + Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 + log_k -19.6896 + -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic) +# Enthalpy of formation: -1440.02 kJ/mol + +Sb4O6(orthorhombic) + Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 + log_k -17.0442 + -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic) +# Enthalpy of formation: -1417.44 kJ/mol + +SbBr3 + SbBr3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Br- + 3.0000 H+ + log_k 1.0554 + -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3 +# Enthalpy of formation: -259.197 kJ/mol + +SbCl3 + SbCl3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Cl- + 3.0000 H+ + log_k 0.5878 + -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3 +# Enthalpy of formation: -382.12 kJ/mol + +Sc + Sc +3.0000 H+ +0.7500 O2 = + 1.0000 Sc+++ + 1.5000 H2O + log_k 167.2700 + -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc +# Enthalpy of formation: 0 kJ/mol + -analytic -6.6922e+001 -2.9150e-002 5.4559e+004 2.4189e+001 8.5137e+002 +# -Range: 0-300 + +Scacchite + MnCl2 = + 1.0000 Mn++ + 2.0000 Cl- + log_k 8.7785 + -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite +# Enthalpy of formation: -481.302 kJ/mol + -analytic -2.3476e+002 -8.2437e-002 9.0088e+003 9.6128e+001 1.4064e+002 +# -Range: 0-300 + +Schoepite + UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite +# Enthalpy of formation: -1826.1 kJ/mol + -analytic 1.3645e+001 1.0884e-002 2.5412e+003 -8.3167e+000 3.9649e+001 +# -Range: 0-300 + +Schoepite-dehy(.393) + UO3:.393H2O +2.0000 H+ = + 1.0000 UO2++ + 1.3930 H2O + log_k 6.7243 + -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393) +# Enthalpy of formation: -1347.9 kJ/mol + -analytic -5.6487e+001 -3.0358e-003 5.7044e+003 1.8179e+001 9.6887e+001 +# -Range: 0-200 + +Schoepite-dehy(.648) + UO3:.648H2O +2.0000 H+ = + 1.0000 UO2++ + 1.6480 H2O + log_k 6.2063 + -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648) +# Enthalpy of formation: -1424.6 kJ/mol + -analytic -6.3010e+001 -3.0276e-003 5.8033e+003 2.0471e+001 9.8569e+001 +# -Range: 0-200 + +Schoepite-dehy(.85) + UO3:.85H2O +2.0000 H+ = + 1.0000 UO2++ + 1.8500 H2O + log_k 5.0970 + -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) +# Enthalpy of formation: -1491.4 kJ/mol + -analytic -6.7912e+001 -3.0420e-003 5.5690e+003 2.2323e+001 9.4593e+001 +# -Range: 0-200 + +Schoepite-dehy(.9) + UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O + log_k 5.0167 + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9) +# Enthalpy of formation: -1506.3 kJ/mol + -analytic -1.5998e+001 -2.0144e-003 3.2910e+003 4.2751e+000 5.1358e+001 +# -Range: 0-300 + +Schoepite-dehy(1.0) + UO3:H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + log_k 5.1031 + -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0) +# Enthalpy of formation: -1533.2 kJ/mol + -analytic -7.2080e+001 -3.0503e-003 5.8024e+003 2.3695e+001 9.8557e+001 +# -Range: 0-200 + +Scolecite + CaAl2Si3O10:3H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O + log_k 15.8767 + -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite +# Enthalpy of formation: -6048.92 kJ/mol + -analytic 5.0656e+001 -3.1485e-003 1.0574e+004 -2.5663e+001 -5.2769e+005 +# -Range: 0-300 + +Se + Se +1.0000 H2O +1.0000 O2 = + 1.0000 SeO3-- + 2.0000 H+ + log_k 26.1436 + -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se +# Enthalpy of formation: 0 kJ/mol + -analytic -9.5144e+001 -6.5681e-002 1.0736e+004 4.2358e+001 1.6755e+002 +# -Range: 0-300 + +Se2O5 + Se2O5 +2.0000 H2O = + 1.0000 SeO3-- + 1.0000 SeO4-- + 4.0000 H+ + log_k 9.5047 + -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5 +# Enthalpy of formation: -98.8 kcal/mol + -analytic 1.1013e+002 -2.4491e-002 -5.6147e+002 -3.6960e+001 -9.5719e+000 +# -Range: 0-200 + +SeCl4 + SeCl4 +3.0000 H2O = + 1.0000 SeO3-- + 4.0000 Cl- + 6.0000 H+ + log_k 14.4361 + -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4 +# Enthalpy of formation: -45.1 kcal/mol + -analytic -4.0215e+002 -1.8323e-001 1.3074e+004 1.7267e+002 2.0413e+002 +# -Range: 0-300 + +SeO3 + SeO3 +1.0000 H2O = + 1.0000 SeO4-- + 2.0000 H+ + log_k 19.2015 + -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3 +# Enthalpy of formation: -40.7 kcal/mol + -analytic -1.4199e+002 -6.4398e-002 9.5505e+003 5.9941e+001 1.4907e+002 +# -Range: 0-300 + +Sellaite + MgF2 = + 1.0000 Mg++ + 2.0000 F- + log_k -9.3843 + -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite +# Enthalpy of formation: -1124.2 kJ/mol + -analytic -2.6901e+002 -8.5487e-002 6.8237e+003 1.0595e+002 1.0656e+002 +# -Range: 0-300 + +Sepiolite + Mg4Si6O15(OH)2:6H2O +8.0000 H+ = + 4.0000 Mg++ + 6.0000 SiO2 + 11.0000 H2O + log_k 30.4439 + -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite +# Enthalpy of formation: -2418 kcal/mol + -analytic 1.8690e+001 4.7544e-002 2.6765e+004 -2.5301e+001 -2.6498e+006 +# -Range: 0-300 + +Shcherbinaite + V2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 VO2+ + log_k -1.4520 + -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite +# Enthalpy of formation: -1550.6 kJ/mol + -analytic -1.4791e+002 -2.2464e-002 6.6865e+003 5.2832e+001 1.0438e+002 +# -Range: 0-300 + +Si + Si +1.0000 O2 = + 1.0000 SiO2 + log_k 148.9059 + -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si +# Enthalpy of formation: 0 kJ/mol + -analytic -5.7245e+002 -7.6302e-002 8.3516e+004 2.0045e+002 -2.8494e+006 +# -Range: 0-300 + +SiO2(am) + SiO2 = + 1.0000 SiO2 + log_k -2.7136 + -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am) +# Enthalpy of formation: -214.568 kcal/mol + -analytic 1.2109e+000 7.0767e-003 2.3634e+003 -3.4449e+000 -4.8591e+005 +# -Range: 0-300 + +Siderite + FeCO3 +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HCO3- + log_k -0.1920 + -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite +# Enthalpy of formation: -179.173 kcal/mol + -analytic -1.5990e+002 -4.9361e-002 5.4947e+003 6.3032e+001 8.5787e+001 +# -Range: 0-300 + +Sillimanite + Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O + log_k 16.3080 + -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite +# Enthalpy of formation: -615.099 kcal/mol + -analytic -7.1610e+001 -3.2196e-002 1.2493e+004 2.2449e+001 1.9496e+002 +# -Range: 0-300 + +Sklodowskite + Mg(H3O)2(UO2)2(SiO4)2:4H2O +6.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 2.0000 UO2++ + 10.0000 H2O + log_k 13.7915 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite +# Enthalpy of formation: 0 kcal/mol + +Sm + Sm +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sm++ + log_k 133.1614 + -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm +# Enthalpy of formation: 0 kJ/mol + -analytic -7.1599e+001 -2.0083e-002 4.2693e+004 2.7291e+001 6.6621e+002 +# -Range: 0-300 + +Sm(OH)3 + Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O + log_k 16.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Sm(OH)3(am) + Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O + log_k 18.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Sm2(CO3)3 + Sm2(CO3)3 +3.0000 H+ = + 2.0000 Sm+++ + 3.0000 HCO3- + log_k -3.5136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Sm2(SO4)3 + Sm2(SO4)3 = + 2.0000 Sm+++ + 3.0000 SO4-- + log_k -9.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 +# Enthalpy of formation: 0 kcal/mol + +Sm2O3 + Sm2O3 +6.0000 H+ = + 2.0000 Sm+++ + 3.0000 H2O + log_k 42.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 +# Enthalpy of formation: 0 kcal/mol + +SmF3:.5H2O + SmF3:.5H2O = + 0.5000 H2O + 1.0000 Sm+++ + 3.0000 F- + log_k -17.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +SmPO4:10H2O + SmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Sm+++ + 10.0000 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Smectite-high-Fe-Mg +# Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O + Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O + log_k 17.4200 + -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg +# Enthalpy of formation: -1351.39 kcal/mol + -analytic -9.6102e+000 1.2551e-003 1.8157e+004 -7.9862e+000 -1.3005e+006 +# -Range: 0-300 + +Smectite-low-Fe-Mg +# Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O + Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O + log_k 11.0405 + -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg +# Enthalpy of formation: -1352.12 kcal/mol + -analytic -1.7003e+001 6.9848e-003 1.8359e+004 -6.8896e+000 -1.6637e+006 +# -Range: 0-300 + +Smithsonite + ZnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Zn++ + log_k 0.4633 + -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite +# Enthalpy of formation: -194.26 kcal/mol + -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001 +# -Range: 0-300 + +Sn + Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ + log_k 47.8615 + -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn +# Enthalpy of formation: 0 kcal/mol + -analytic -1.3075e+002 -3.3807e-002 1.9548e+004 5.0382e+001 -1.3868e+005 +# -Range: 0-300 + +Sn(OH)2 + Sn(OH)2 +2.0000 H+ = + 1.0000 Sn++ + 2.0000 H2O + log_k 1.8400 + -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 +# Enthalpy of formation: -560.774 kJ/mol + -analytic -6.1677e+001 -5.3258e-003 3.3656e+003 2.1748e+001 5.7174e+001 +# -Range: 0-200 + +Sn(SO4)2 + Sn(SO4)2 = + 1.0000 Sn++++ + 2.0000 SO4-- + log_k 16.0365 + -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2 +# Enthalpy of formation: -389.4 kcal/mol + -analytic 1.7787e+001 -5.1758e-002 3.7671e+003 4.1861e-001 6.3965e+001 +# -Range: 0-200 + +Sn3S4 + Sn3S4 +4.0000 H+ = + 1.0000 Sn++++ + 2.0000 Sn++ + 4.0000 HS- + log_k -61.9790 + -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 +# Enthalpy of formation: -88.5 kcal/mol + -analytic -8.1325e+001 -7.4589e-002 -1.7953e+004 4.1138e+001 -3.0484e+002 +# -Range: 0-200 + +SnBr2 + SnBr2 = + 1.0000 Sn++ + 2.0000 Br- + log_k -1.4369 + -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2 +# Enthalpy of formation: -62.15 kcal/mol + -analytic 2.5384e+001 -1.7350e-002 -2.6653e+003 -5.1400e+000 -4.5269e+001 +# -Range: 0-200 + +SnBr4 + SnBr4 = + 1.0000 Sn++++ + 4.0000 Br- + log_k 11.1272 + -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4 +# Enthalpy of formation: -377.391 kJ/mol + -analytic 1.3516e+001 -5.5193e-002 -8.1888e+001 5.7935e+000 -1.3940e+000 +# -Range: 0-200 + +SnCl2 + SnCl2 = + 1.0000 Sn++ + 2.0000 Cl- + log_k 0.3225 + -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2 +# Enthalpy of formation: -79.1 kcal/mol + -analytic 7.9717e+000 -2.1475e-002 -1.1676e+003 1.0749e+000 -1.9829e+001 +# -Range: 0-200 + +SnSO4 + SnSO4 = + 1.0000 SO4-- + 1.0000 Sn++ + log_k -23.9293 + -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4 +# Enthalpy of formation: -242.5 kcal/mol + -analytic 3.0046e+001 -1.4238e-002 -7.5915e+003 -9.8122e+000 -1.2892e+002 +# -Range: 0-200 + +SnSe + SnSe = + 1.0000 Se-- + 1.0000 Sn++ + log_k -32.9506 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe +# Enthalpy of formation: -21.2 kcal/mol + -analytic 4.2342e+000 9.5462e-004 -8.0009e+003 -4.2997e+000 -1.3587e+002 +# -Range: 0-200 + +SnSe2 + SnSe2 = + 1.0000 Sn++++ + 2.0000 Se-- + log_k -66.6570 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 +# Enthalpy of formation: -29.8 kcal/mol + -analytic -3.6819e+001 -2.0966e-002 -1.5197e+004 1.1070e+001 -2.5806e+002 +# -Range: 0-200 + +Soddyite + (UO2)2SiO4:2H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O + log_k 0.3920 + -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite +# Enthalpy of formation: 0 kcal/mol + +Sphaerocobaltite + CoCO3 +1.0000 H+ = + 1.0000 Co++ + 1.0000 HCO3- + log_k -0.2331 + -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite +# Enthalpy of formation: -171.459 kcal/mol + -analytic -1.5709e+002 -4.8957e-002 5.3158e+003 6.2075e+001 8.2995e+001 +# -Range: 0-300 + +Sphalerite + ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ + log_k -11.4400 + -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite +# Enthalpy of formation: -49 kcal/mol + -analytic -1.5497e+002 -4.8953e-002 1.7850e+003 6.1472e+001 2.7899e+001 +# -Range: 0-300 + +Spinel + Al2MgO4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Al+++ + 4.0000 H2O + log_k 37.6295 + -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel +# Enthalpy of formation: -546.847 kcal/mol + -analytic -3.3895e+002 -8.3595e-002 2.9251e+004 1.2260e+002 4.5654e+002 +# -Range: 0-300 + +Spinel-Co + Co3O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 H2O + log_k -6.4852 + -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co +# Enthalpy of formation: -891 kJ/mol + -analytic -3.2239e+002 -8.0782e-002 1.4635e+004 1.1755e+002 2.2846e+002 +# -Range: 0-300 + +Spodumene + LiAlSi2O6 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 2.0000 SiO2 + log_k 6.9972 + -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene +# Enthalpy of formation: -3054.75 kJ/mol + -analytic -9.8111e+000 2.1191e-003 9.6920e+003 -3.0484e+000 -7.8822e+005 +# -Range: 0-300 + +Sr + Sr +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sr++ + log_k 141.7816 + -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr +# Enthalpy of formation: 0 kJ/mol + -analytic -1.6271e+002 -3.1212e-002 5.1520e+004 5.9178e+001 -4.8390e+005 +# -Range: 0-300 + +Sr(NO3)2 + Sr(NO3)2 = + 1.0000 Sr++ + 2.0000 NO3- + log_k 1.1493 + -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2 +# Enthalpy of formation: -978.311 kJ/mol + -analytic 2.8914e+000 -1.2487e-002 -1.4872e+003 2.8124e+000 -2.5256e+001 +# -Range: 0-200 + +Sr(NO3)2:4H2O + Sr(NO3)2:4H2O = + 1.0000 Sr++ + 2.0000 NO3- + 4.0000 H2O + log_k 0.6976 + -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O +# Enthalpy of formation: -2155.79 kJ/mol + -analytic -8.4518e+001 -9.1155e-003 1.0856e+003 3.4061e+001 1.8464e+001 +# -Range: 0-200 + +Sr(OH)2 + Sr(OH)2 +2.0000 H+ = + 1.0000 Sr++ + 2.0000 H2O + log_k 27.5229 + -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2 +# Enthalpy of formation: -968.892 kJ/mol + -analytic -5.1871e+001 -2.9123e-003 1.0175e+004 1.8643e+001 1.7280e+002 +# -Range: 0-200 + +Sr2SiO4 + Sr2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Sr++ + log_k 42.8076 + -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4 +# Enthalpy of formation: -2306.61 kJ/mol + -analytic 3.0319e+001 2.0204e-003 1.2729e+004 -1.1584e+001 -1.9480e+005 +# -Range: 0-300 + +Sr3(AsO4)2 + Sr3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Sr++ + log_k 20.6256 + -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2 +# Enthalpy of formation: -3319.49 kJ/mol + -analytic -8.4749e+001 -2.9367e-002 9.5849e+003 3.3126e+001 1.6279e+002 +# -Range: 0-200 + +SrBr2 + SrBr2 = + 1.0000 Sr++ + 2.0000 Br- + log_k 13.1128 + -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2 +# Enthalpy of formation: -718.808 kJ/mol + -analytic -1.8512e+002 -7.2423e-002 7.6861e+003 7.8401e+001 1.1999e+002 +# -Range: 0-300 + +SrBr2:6H2O + SrBr2:6H2O = + 1.0000 Sr++ + 2.0000 Br- + 6.0000 H2O + log_k 3.6678 + -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O +# Enthalpy of formation: -2532.31 kJ/mol + -analytic -2.2470e+002 -6.7920e-002 4.9432e+003 9.3758e+001 7.7200e+001 +# -Range: 0-300 + +SrBr2:H2O + SrBr2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Br- + log_k 9.6057 + -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O +# Enthalpy of formation: -1032.17 kJ/mol + -analytic -1.9103e+002 -7.1402e-002 6.6358e+003 8.0673e+001 1.0360e+002 +# -Range: 0-300 + +SrCl2 + SrCl2 = + 1.0000 Sr++ + 2.0000 Cl- + log_k 7.9389 + -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2 +# Enthalpy of formation: -829.976 kJ/mol + -analytic -2.0097e+002 -7.6193e-002 7.0396e+003 8.4050e+001 1.0991e+002 +# -Range: 0-300 + +SrCl2:2H2O + SrCl2:2H2O = + 1.0000 Sr++ + 2.0000 Cl- + 2.0000 H2O + log_k 3.3248 + -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O +# Enthalpy of formation: -1439.01 kJ/mol + -analytic -2.1551e+002 -7.4349e-002 5.9400e+003 8.9330e+001 9.2752e+001 +# -Range: 0-300 + +SrCl2:6H2O + SrCl2:6H2O = + 1.0000 Sr++ + 2.0000 Cl- + 6.0000 H2O + log_k 1.5038 + -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O +# Enthalpy of formation: -2624.79 kJ/mol + -analytic -1.3225e+002 -1.8260e-002 3.7077e+003 5.1224e+001 6.3008e+001 +# -Range: 0-200 + +SrCl2:H2O + SrCl2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Cl- + log_k 4.7822 + -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O +# Enthalpy of formation: -1137.68 kJ/mol + -analytic -2.1825e+002 -7.7851e-002 6.5957e+003 9.0555e+001 1.0298e+002 +# -Range: 0-300 + +SrCrO4 + SrCrO4 = + 1.0000 CrO4-- + 1.0000 Sr++ + log_k -3.8849 + -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4 +# Enthalpy of formation: -341.855 kcal/mol + -analytic 2.3424e+001 -1.5589e-002 -2.1393e+003 -6.2628e+000 -3.6337e+001 +# -Range: 0-200 + +SrF2 + SrF2 = + 1.0000 Sr++ + 2.0000 F- + log_k -8.5400 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 +# Enthalpy of formation: 0 kcal/mol + +SrHPO4 + SrHPO4 = + 1.0000 HPO4-- + 1.0000 Sr++ + log_k -6.2416 + -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4 +# Enthalpy of formation: -1823.19 kJ/mol + -analytic 5.4057e+000 -1.8533e-002 -8.2021e+002 -1.3667e+000 -1.3930e+001 +# -Range: 0-200 + +SrI2 + SrI2 = + 1.0000 Sr++ + 2.0000 I- + log_k 19.2678 + -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2 +# Enthalpy of formation: -561.494 kJ/mol + -analytic -1.8168e+002 -7.2083e-002 9.0759e+003 7.7577e+001 1.4167e+002 +# -Range: 0-300 + +SrO + SrO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ + log_k 41.8916 + -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO +# Enthalpy of formation: -592.871 kJ/mol + -analytic -5.8463e+001 -1.4240e-002 1.4417e+004 2.2725e+001 2.2499e+002 +# -Range: 0-300 + +SrS + SrS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sr++ + log_k 14.7284 + -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS +# Enthalpy of formation: -473.63 kJ/mol + -analytic -1.3048e+002 -4.4837e-002 7.8429e+003 5.3442e+001 1.2242e+002 +# -Range: 0-300 + +SrSeO4 + SrSeO4 = + 1.0000 SeO4-- + 1.0000 Sr++ + log_k -4.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 +# Enthalpy of formation: 0 kcal/mol + +SrSiO3 + SrSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 1.0000 Sr++ + log_k 14.8438 + -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3 +# Enthalpy of formation: -1634.83 kJ/mol + -analytic 2.2592e+001 6.0821e-003 5.9982e+003 -1.0213e+001 -3.9529e+005 +# -Range: 0-300 + +SrUO4(alpha) + SrUO4 +4.0000 H+ = + 1.0000 Sr++ + 1.0000 UO2++ + 2.0000 H2O + log_k 19.1650 + -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) +# Enthalpy of formation: -1989.6 kJ/mol + -analytic -7.4169e+001 -1.6686e-002 9.8721e+003 2.6345e+001 1.5407e+002 +# -Range: 0-300 + +SrZrO3 + SrZrO3 +4.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ + 1.0000 Zr(OH)2++ + log_k -131.4664 + -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3 +# Enthalpy of formation: -629.677 kcal/mol + -analytic -5.8512e+001 -9.5738e-003 -3.5254e+004 1.9459e+001 -5.9865e+002 +# -Range: 0-200 + +Starkeyite + MgSO4:4H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 4.0000 H2O + log_k -0.9999 + -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite +# Enthalpy of formation: 0 kcal/mol + +Stibnite + Sb2S3 +6.0000 H2O = + 2.0000 Sb(OH)3 + 3.0000 H+ + 3.0000 HS- + log_k -53.1100 + -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite +# Enthalpy of formation: 0 kcal/mol + -analytic 2.5223e+001 -5.9186e-002 -2.0860e+004 3.6892e+000 -3.2551e+002 +# -Range: 0-300 + +Stilbite + Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O +8.7200 H+ = + 0.0060 K+ + 0.1360 Na+ + 1.0190 Ca++ + 2.1800 Al+++ + 6.8200 SiO2 + 11.6900 H2O + log_k 1.0545 + -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite +# Enthalpy of formation: -11005.7 kJ/mol + -analytic -2.4483e+001 3.0987e-002 2.8013e+004 -1.5802e+001 -3.4491e+006 +# -Range: 0-300 + +Stilleite + ZnSe = + 1.0000 Se-- + 1.0000 Zn++ + log_k -23.9693 + -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite +# Enthalpy of formation: -37.97 kcal/mol + -analytic -6.1948e+001 -1.7004e-002 -2.4498e+003 2.0712e+001 -3.8209e+001 +# -Range: 0-300 + +Strengite + FePO4:2H2O +1.0000 H+ = + 1.0000 Fe+++ + 1.0000 HPO4-- + 2.0000 H2O + log_k -11.3429 + -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite +# Enthalpy of formation: -1876.23 kJ/mol + -analytic -2.7752e+002 -9.4014e-002 7.6862e+003 1.0846e+002 1.2002e+002 +# -Range: 0-300 + +Strontianite + SrCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Sr++ + log_k -0.3137 + -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite +# Enthalpy of formation: -294.6 kcal/mol + -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001 +# -Range: 0-300 + +Sulfur from J.Thom + S + H2O = 0.5H+ + 0.25SO4-- + 0.75H2S + log_k -5.20733 + -analytic -7.22926e1 -1.87320e-2 7.37125e2 2.83697e1 -1.00039e2 + +Sylvite + KCl = + 1.0000 Cl- + 1.0000 K+ + log_k 0.8459 + -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite +# Enthalpy of formation: -104.37 kcal/mol + -analytic -8.1204e+001 -3.3074e-002 8.2819e+002 3.6014e+001 1.2947e+001 +# -Range: 0-300 + +Syngenite + K2Ca(SO4)2:H2O = + 1.0000 Ca++ + 1.0000 H2O + 2.0000 K+ + 2.0000 SO4-- + log_k -7.6001 + -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite +# Enthalpy of formation: 0 kcal/mol + +Tachyhydrite + Mg2CaCl6:12H2O = + 1.0000 Ca++ + 2.0000 Mg++ + 6.0000 Cl- + 12.0000 H2O + log_k 17.1439 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite +# Enthalpy of formation: 0 kcal/mol + +Talc + Mg3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 + log_k 21.1383 + -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc +# Enthalpy of formation: -1410.92 kcal/mol + -analytic 1.1164e+001 2.4724e-002 1.9810e+004 -1.7568e+001 -1.8241e+006 +# -Range: 0-300 + +Tarapacaite + K2CrO4 = + 1.0000 CrO4-- + 2.0000 K+ + log_k -0.4037 + -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite +# Enthalpy of formation: -335.4 kcal/mol + -analytic 2.7953e+001 -1.0863e-002 -2.7589e+003 -6.4154e+000 -4.6859e+001 +# -Range: 0-200 + +Tb + Tb +3.0000 H+ +0.7500 O2 = + 1.0000 Tb+++ + 1.5000 H2O + log_k 181.4170 + -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb +# Enthalpy of formation: 0 kJ/mol + -analytic -5.2354e+001 -2.6920e-002 5.8391e+004 1.8555e+001 9.1115e+002 +# -Range: 0-300 + +Tb(OH)3 + Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O + log_k 15.6852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Tb(OH)3(am) + Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O + log_k 18.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Tb2(CO3)3 + Tb2(CO3)3 +3.0000 H+ = + 2.0000 Tb+++ + 3.0000 HCO3- + log_k -3.2136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Tb2O3 + Tb2O3 +6.0000 H+ = + 2.0000 Tb+++ + 3.0000 H2O + log_k 47.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 +# Enthalpy of formation: 0 kcal/mol + +TbF3:.5H2O + TbF3:.5H2O = + 0.5000 H2O + 1.0000 Tb+++ + 3.0000 F- + log_k -16.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +TbPO4:10H2O + TbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tb+++ + 10.0000 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Tc + Tc +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 TcO4- + log_k 93.5811 + -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc +# Enthalpy of formation: 0 kJ/mol + -analytic 2.2670e+001 -1.2050e-002 3.0174e+004 -8.4053e+000 -5.2577e+005 +# -Range: 0-300 + +Tc(OH)2 + Tc(OH)2 +3.0000 H+ +0.2500 O2 = + 1.0000 Tc+++ + 2.5000 H2O + log_k 5.2714 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2 +# Enthalpy of formation: 0 kcal/mol + +Tc(OH)3 + Tc(OH)3 +3.0000 H+ = + 1.0000 Tc+++ + 3.0000 H2O + log_k -9.2425 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Tc2O7 + Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- + log_k 13.1077 + -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7 +# Enthalpy of formation: -1120.16 kJ/mol + -analytic 8.7535e+001 1.5366e-002 -1.1919e+003 -3.0317e+001 -2.0271e+001 +# -Range: 0-200 + +Tc2S7 + Tc2S7 +8.0000 H2O = + 2.0000 TcO4- + 7.0000 HS- + 9.0000 H+ + log_k -230.2410 + -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 +# Enthalpy of formation: -615 kJ/mol + -analytic 2.4560e+002 -4.3355e-002 -8.4192e+004 -7.2967e+001 -1.4298e+003 +# -Range: 0-200 + +Tc3O4 + Tc3O4 +9.0000 H+ +0.2500 O2 = + 3.0000 Tc+++ + 4.5000 H2O + log_k -19.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4 +# Enthalpy of formation: 0 kcal/mol + +Tc4O7 + Tc4O7 +10.0000 H+ = + 2.0000 Tc+++ + 2.0000 TcO++ + 5.0000 H2O + log_k -26.0149 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7 +# Enthalpy of formation: 0 kcal/mol + +TcO2:2H2O(am) + TcO2:2H2O +2.0000 H+ = + 1.0000 TcO++ + 3.0000 H2O + log_k -4.2319 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am) +# Enthalpy of formation: 0 kcal/mol + +TcO3 + TcO3 +1.0000 H2O = + 1.0000 TcO4-- + 2.0000 H+ + log_k -23.1483 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3 +# Enthalpy of formation: -540 kJ/mol + +TcOH + TcOH +3.0000 H+ +0.5000 O2 = + 1.0000 Tc+++ + 2.0000 H2O + log_k 24.9009 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH +# Enthalpy of formation: 0 kcal/mol + +TcS2 + TcS2 +1.0000 H2O = + 1.0000 TcO++ + 2.0000 HS- + log_k -65.9742 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2 +# Enthalpy of formation: -224 kJ/mol + +TcS3 + TcS3 +4.0000 H2O = + 1.0000 TcO4-- + 3.0000 HS- + 5.0000 H+ + log_k -119.5008 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3 +# Enthalpy of formation: -276 kJ/mol + +Tenorite + CuO +2.0000 H+ = + 1.0000 Cu++ + 1.0000 H2O + log_k 7.6560 + -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite +# Enthalpy of formation: -37.2 kcal/mol + -analytic -8.9899e+001 -1.8886e-002 6.0346e+003 3.3517e+001 9.4191e+001 +# -Range: 0-300 + +Tephroite + Mn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mn++ + log_k 23.0781 + -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite +# Enthalpy of formation: -1730.47 kJ/mol + -analytic -3.2440e+001 -1.1023e-002 8.8910e+003 1.1691e+001 1.3875e+002 +# -Range: 0-300 + +Th + Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O + log_k 209.6028 + -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th +# Enthalpy of formation: 0 kJ/mol + -analytic -2.8256e+001 -1.1963e-002 6.8870e+004 4.2068e+000 1.0747e+003 +# -Range: 0-300 + +Th(NO3)4:5H2O + Th(NO3)4:5H2O = + 1.0000 Th++++ + 4.0000 NO3- + 5.0000 H2O + log_k 1.7789 + -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O +# Enthalpy of formation: -3007.35 kJ/mol + -analytic -1.2480e+002 -2.0405e-002 5.1601e+003 4.6613e+001 8.7669e+001 +# -Range: 0-200 + +Th(OH)4 + Th(OH)4 +4.0000 H+ = + 1.0000 Th++++ + 4.0000 H2O + log_k 9.6543 + -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4 +# Enthalpy of formation: -423.527 kcal/mol + -analytic -1.4031e+002 -9.2493e-003 1.2345e+004 4.4990e+001 2.0968e+002 +# -Range: 0-200 + +Th(SO4)2 + Th(SO4)2 = + 1.0000 Th++++ + 2.0000 SO4-- + log_k -20.3006 + -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 +# Enthalpy of formation: -2542.12 kJ/mol + -analytic -8.4525e+000 -3.5442e-002 0.0000e+000 0.0000e+000 -1.1540e+005 +# -Range: 0-200 + +Th2S3 + Th2S3 +5.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 HS- + log_k 95.2290 + -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 +# Enthalpy of formation: -1082.89 kJ/mol + -analytic -3.2969e+002 -1.1090e-001 4.6877e+004 1.2152e+002 7.3157e+002 +# -Range: 0-300 + +Th2Se3 + Th2Se3 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 Se-- + log_k 59.1655 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 +# Enthalpy of formation: -224 kcal/mol + -analytic -1.0083e+001 6.0240e-003 3.4039e+004 -1.8884e+001 5.7804e+002 +# -Range: 0-200 + +Th7S12 + Th7S12 +16.0000 H+ +1.0000 O2 = + 2.0000 H2O + 7.0000 Th++++ + 12.0000 HS- + log_k 204.0740 + -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 +# Enthalpy of formation: -4136.58 kJ/mol + -analytic -2.1309e+002 -1.4149e-001 9.8550e+004 5.2042e+001 1.6736e+003 +# -Range: 0-200 + +ThBr4 + ThBr4 = + 1.0000 Th++++ + 4.0000 Br- + log_k 34.0803 + -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4 +# Enthalpy of formation: -964.803 kJ/mol + -analytic 2.9902e+001 -3.3109e-002 1.0988e+004 -9.2209e+000 1.8657e+002 +# -Range: 0-200 + +ThCl4 + ThCl4 = + 1.0000 Th++++ + 4.0000 Cl- + log_k 23.8491 + -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 +# Enthalpy of formation: -283.519 kcal/mol + -analytic -5.9340e+000 -4.1640e-002 9.8623e+003 3.6804e+000 1.6748e+002 +# -Range: 0-200 + +ThF4 + ThF4 = + 1.0000 Th++++ + 4.0000 F- + log_k -29.9946 + -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4 +# Enthalpy of formation: -501.371 kcal/mol + -analytic -4.2622e+002 -1.4222e-001 9.4201e+003 1.6446e+002 1.4712e+002 +# -Range: 0-300 + +ThF4:2.5H2O + ThF4:2.5H2O = + 1.0000 Th++++ + 2.5000 H2O + 4.0000 F- + log_k -31.8568 + -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O +# Enthalpy of formation: -2847.68 kJ/mol + -analytic -1.1284e+002 -4.5422e-002 -2.5781e+002 3.8547e+001 -4.3396e+000 +# -Range: 0-200 + +ThI4 + ThI4 = + 1.0000 Th++++ + 4.0000 I- + log_k 45.1997 + -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4 +# Enthalpy of formation: -663.811 kJ/mol + -analytic 1.4224e+000 -4.0379e-002 1.4193e+004 3.3137e+000 2.4102e+002 +# -Range: 0-200 + +ThS + ThS +3.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 HS- + 1.0000 Th++++ + log_k 96.0395 + -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS +# Enthalpy of formation: -394.993 kJ/mol + -analytic -1.3919e+001 -1.2372e-002 3.3883e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +ThS2 + ThS2 +2.0000 H+ = + 1.0000 Th++++ + 2.0000 HS- + log_k 10.7872 + -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2 +# Enthalpy of formation: -625.867 kJ/mol + -analytic -3.7691e+001 -2.3714e-002 8.4673e+003 1.0970e+001 1.4380e+002 +# -Range: 0-200 + +Thenardite + Na2SO4 = + 1.0000 SO4-- + 2.0000 Na+ + log_k -0.3091 + -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite +# Enthalpy of formation: -1387.87 kJ/mol + -analytic -2.1202e+002 -7.1613e-002 5.1083e+003 8.7244e+001 7.9773e+001 +# -Range: 0-300 + +Thermonatrite + Na2CO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Na+ + log_k 10.9623 + -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite +# Enthalpy of formation: -1428.78 kJ/mol + -analytic -1.4030e+002 -3.5263e-002 5.7840e+003 5.7528e+001 9.0295e+001 +# -Range: 0-300 + +Thorianite + ThO2 +4.0000 H+ = + 1.0000 Th++++ + 2.0000 H2O + log_k 1.8624 + -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite +# Enthalpy of formation: -1226.4 kJ/mol + -analytic -1.4249e+001 -2.4645e-003 4.3110e+003 -1.6605e-002 2.1598e+005 +# -Range: 0-300 + +Ti + Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 + log_k 149.2978 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti +# Enthalpy of formation: 0 kJ/mol + +Ti2O3 + Ti2O3 +4.0000 H2O +0.5000 O2 = + 2.0000 Ti(OH)4 + log_k 42.9866 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3 +# Enthalpy of formation: -1520.78 kJ/mol + +Ti3O5 + Ti3O5 +6.0000 H2O +0.5000 O2 = + 3.0000 Ti(OH)4 + log_k 34.6557 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5 +# Enthalpy of formation: -2459.24 kJ/mol + +TiB2 + TiB2 +5.0000 H2O +2.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 B(OH)3 + log_k 312.4194 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2 +# Enthalpy of formation: -323.883 kJ/mol + +TiBr3 + TiBr3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Br- + 3.0000 H+ + log_k 47.7190 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 +# Enthalpy of formation: -548.378 kJ/mol + +TiBr4 + TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ + log_k 32.9379 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4 +# Enthalpy of formation: -616.822 kJ/mol + +TiC + TiC +3.0000 H2O +2.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + 1.0000 Ti(OH)4 + log_k 181.8139 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiC +# Enthalpy of formation: -184.346 kJ/mol + +TiCl2 + TiCl2 +3.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 Cl- + 2.0000 H+ + log_k 70.9386 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2 +# Enthalpy of formation: -514.012 kJ/mol + +TiCl3 + TiCl3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Cl- + 3.0000 H+ + log_k 39.3099 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3 +# Enthalpy of formation: -720.775 kJ/mol + +TiF4(am) + TiF4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 F- + 4.0000 H+ + log_k -12.4409 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am) +# Enthalpy of formation: -1649.44 kJ/mol + +TiI4 + TiI4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 H+ + 4.0000 I- + log_k 34.5968 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4 +# Enthalpy of formation: -375.555 kJ/mol + +TiN + TiN +3.5000 H2O +0.2500 O2 = + 1.0000 NH3 + 1.0000 Ti(OH)4 + log_k 35.2344 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiN +# Enthalpy of formation: -338.304 kJ/mol + +TiO(alpha) + TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + log_k 61.1282 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha) +# Enthalpy of formation: -519.835 kJ/mol + +Tiemannite + HgSe = + 1.0000 Hg++ + 1.0000 Se-- + log_k -58.2188 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite +# Enthalpy of formation: -10.4 kcal/mol + -analytic -5.7618e+001 -1.3891e-002 -1.3223e+004 1.9351e+001 -2.0632e+002 +# -Range: 0-300 + +Titanite + CaTiSiO5 +2.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 SiO2 + 1.0000 Ti(OH)4 + log_k 719.5839 + -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite +# Enthalpy of formation: 0 kcal/mol + +Tl + Tl +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Tl+ + log_k 27.1743 + -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl +# Enthalpy of formation: 0 kJ/mol + -analytic -3.7066e+001 -7.8341e-003 9.4594e+003 1.4896e+001 -1.7904e+005 +# -Range: 0-300 + +Tm + Tm +3.0000 H+ +0.7500 O2 = + 1.0000 Tm+++ + 1.5000 H2O + log_k 181.7102 + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm +# Enthalpy of formation: 0 kJ/mol + -analytic -6.7440e+001 -2.8476e-002 5.9332e+004 2.3715e+001 -5.9611e+003 +# -Range: 0-300 + +Tm(OH)3 + Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O + log_k 14.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Tm(OH)3(am) + Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O + log_k 17.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Tm2(CO3)3 + Tm2(CO3)3 +3.0000 H+ = + 2.0000 Tm+++ + 3.0000 HCO3- + log_k -2.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Tm2O3 + Tm2O3 +6.0000 H+ = + 2.0000 Tm+++ + 3.0000 H2O + log_k 44.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 +# Enthalpy of formation: 0 kcal/mol + +TmF3:.5H2O + TmF3:.5H2O = + 0.5000 H2O + 1.0000 Tm+++ + 3.0000 F- + log_k -16.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +TmPO4:10H2O + TmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tm+++ + 10.0000 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Tobermorite-11A + Ca5Si6H11O22.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 10.5000 H2O + log_k 65.6121 + -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A +# Enthalpy of formation: -2556.42 kcal/mol + -analytic 7.9123e+001 3.9150e-002 2.9429e+004 -3.9191e+001 -2.4122e+006 +# -Range: 0-300 + +Tobermorite-14A + Ca5Si6H21O27.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 15.5000 H2O + log_k 63.8445 + -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A +# Enthalpy of formation: -2911.36 kcal/mol + -analytic -2.0789e+002 5.2472e-003 3.9698e+004 6.7797e+001 -2.7532e+006 +# -Range: 0-300 + +Tobermorite-9A + Ca5Si6H6O20 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 8.0000 H2O + log_k 69.0798 + -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A +# Enthalpy of formation: -2375.42 kcal/mol + -analytic -6.3384e+001 1.1722e-002 3.8954e+004 1.2268e+001 -2.8681e+006 +# -Range: 0-300 + +Todorokite + Mn7O12:3H2O +16.0000 H+ = + 1.0000 MnO4-- + 6.0000 Mn+++ + 11.0000 H2O + log_k -45.8241 + -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite +# Enthalpy of formation: 0 kcal/mol + +Torbernite + Cu(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Cu++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -20.3225 + -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite +# Enthalpy of formation: -1065.74 kcal/mol + -analytic -6.7128e+001 -4.5878e-002 3.5071e+003 1.9682e+001 5.9579e+001 +# -Range: 0-200 + +Tremolite + Ca2Mg5Si8O22(OH)2 +14.0000 H+ = + 2.0000 Ca++ + 5.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 + log_k 61.2367 + -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite +# Enthalpy of formation: -2944.04 kcal/mol + -analytic 8.5291e+001 4.6337e-002 3.9465e+004 -5.4414e+001 -3.1913e+006 +# -Range: 0-300 + +Trevorite + NiFe2O4 +8.0000 H+ = + 1.0000 Ni++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 9.7876 + -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite +# Enthalpy of formation: -1081.15 kJ/mol + -analytic -1.4322e+002 -2.9429e-002 1.4518e+004 4.5698e+001 2.4658e+002 +# -Range: 0-200 + +Tridymite + SiO2 = + 1.0000 SiO2 + log_k -3.8278 + -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite +# Enthalpy of formation: -909.065 kJ/mol + -analytic 3.1594e+002 6.9315e-002 -1.1358e+004 -1.2219e+002 -1.9299e+002 +# -Range: 0-200 + +Troilite + FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- + log_k -3.8184 + -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite +# Enthalpy of formation: -101.036 kJ/mol + -analytic -1.6146e+002 -5.3170e-002 4.0461e+003 6.4620e+001 6.3183e+001 +# -Range: 0-300 + +Trona-K + K2NaH(CO3)2:2H2O +1.0000 H+ = + 1.0000 Na+ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 K+ + log_k 11.5891 + -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K +# Enthalpy of formation: 0 kcal/mol + +Tsumebite + Pb2Cu(PO4)(OH)3:3H2O +4.0000 H+ = + 1.0000 Cu++ + 1.0000 HPO4-- + 2.0000 Pb++ + 6.0000 H2O + log_k 2.5318 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite +# Enthalpy of formation: 0 kcal/mol + +Tyuyamunite + Ca(UO2)2(VO4)2 = + 1.0000 Ca++ + 2.0000 UO2++ + 2.0000 VO4--- + log_k -53.3757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite +# Enthalpy of formation: -1164.52 kcal/mol + +U + U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 212.7800 + -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U +# Enthalpy of formation: 0 kJ/mol + -analytic -2.4912e+002 -4.7104e-002 8.1115e+004 8.7008e+001 -1.0158e+006 +# -Range: 0-300 + +U(CO3)2 + U(CO3)2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HCO3- + log_k 7.5227 + -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2 +# Enthalpy of formation: -1800.38 kJ/mol + -analytic -8.5952e+001 -2.5086e-002 1.0177e+004 2.7002e+001 1.7285e+002 +# -Range: 0-200 + +U(HPO4)2:4H2O + U(HPO4)2:4H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 4.0000 H2O + log_k -32.8650 + -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O +# Enthalpy of formation: -4334.82 kJ/mol + -analytic -3.8694e+002 -1.3874e-001 6.4882e+003 1.5099e+002 1.0136e+002 +# -Range: 0-300 + +U(OH)2SO4 + U(OH)2SO4 +2.0000 H+ = + 1.0000 SO4-- + 1.0000 U++++ + 2.0000 H2O + log_k -3.0731 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4 +# Enthalpy of formation: 0 kcal/mol + +U(SO3)2 + U(SO3)2 = + 1.0000 U++++ + 2.0000 SO3-- + log_k -36.7499 + -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2 +# Enthalpy of formation: -1883 kJ/mol + -analytic 5.8113e+001 -2.9981e-002 -7.0503e+003 -2.5175e+001 -1.1974e+002 +# -Range: 0-200 + +U(SO4)2 + U(SO4)2 = + 1.0000 U++++ + 2.0000 SO4-- + log_k -11.5178 + -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2 +# Enthalpy of formation: -2309.6 kJ/mol + -analytic 3.2215e+001 -2.8662e-002 7.1066e+002 -1.5190e+001 1.2057e+001 +# -Range: 0-200 + +U(SO4)2:4H2O + U(SO4)2:4H2O = + 1.0000 U++++ + 2.0000 SO4-- + 4.0000 H2O + log_k -11.5287 + -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O +# Enthalpy of formation: -3483.2 kJ/mol + -analytic -6.9548e+001 -2.9094e-002 3.8763e+003 2.1692e+001 6.5849e+001 +# -Range: 0-200 + +U(SO4)2:8H2O + U(SO4)2:8H2O = + 1.0000 U++++ + 2.0000 SO4-- + 8.0000 H2O + log_k -12.5558 + -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O +# Enthalpy of formation: -4662.6 kJ/mol + -analytic -1.7141e+002 -2.9548e-002 6.7423e+003 5.8614e+001 1.1455e+002 +# -Range: 0-200 + +U2C3 + U2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HCO3- + log_k 455.3078 + -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 +# Enthalpy of formation: -183.3 kJ/mol + -analytic -3.8340e+002 -1.5374e-001 1.5922e+005 1.4643e+002 -1.0584e+006 +# -Range: 0-300 + +U2F9 + U2F9 +2.0000 H2O = + 1.0000 U++++ + 1.0000 UO2+ + 4.0000 H+ + 9.0000 F- + log_k -45.5022 + -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9 +# Enthalpy of formation: -4015.92 kJ/mol + -analytic -8.8191e+002 -3.0477e-001 2.0493e+004 3.4690e+002 3.2003e+002 +# -Range: 0-300 + +U2O2Cl5 + U2O2Cl5 = + 1.0000 U++++ + 1.0000 UO2+ + 5.0000 Cl- + log_k 19.2752 + -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5 +# Enthalpy of formation: -2197.4 kJ/mol + -analytic -4.3945e+002 -1.6239e-001 2.1694e+004 1.7551e+002 3.3865e+002 +# -Range: 0-300 + +U2O3F6 + U2O3F6 +1.0000 H2O = + 2.0000 H+ + 2.0000 UO2++ + 6.0000 F- + log_k -2.5066 + -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6 +# Enthalpy of formation: -3579.2 kJ/mol + -analytic -3.2332e+001 -5.9519e-002 5.7857e+003 1.1372e+001 9.8260e+001 +# -Range: 0-200 + +U2S3 + U2S3 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HS- + log_k 6.5279 + -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3 +# Enthalpy of formation: -879 kJ/mol + -analytic -3.0494e+002 -1.0983e-001 1.3647e+004 1.2059e+002 2.1304e+002 +# -Range: 0-300 + +U2Se3 + U2Se3 +4.5000 O2 = + 2.0000 U+++ + 3.0000 SeO3-- + log_k 248.0372 + -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 +# Enthalpy of formation: -711 kJ/mol + -analytic 4.9999e+002 -1.6488e-002 6.4991e+004 -1.8795e+002 1.1035e+003 +# -Range: 0-200 + +U3As4 + U3As4 +5.2500 O2 +5.0000 H+ +1.5000 H2O = + 3.0000 U+++ + 4.0000 H2AsO3- + log_k 487.6802 + -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4 +# Enthalpy of formation: -720 kJ/mol + -analytic -9.0215e+002 -2.5804e-001 1.9974e+005 3.3331e+002 -2.4911e+006 +# -Range: 0-300 + +U3O5F8 + U3O5F8 +1.0000 H2O = + 2.0000 H+ + 3.0000 UO2++ + 8.0000 F- + log_k -2.7436 + -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8 +# Enthalpy of formation: -5192.95 kJ/mol + -analytic -7.7653e+002 -2.7294e-001 2.9180e+004 3.0599e+002 4.5556e+002 +# -Range: 0-300 + +U3P4 + U3P4 +7.2500 O2 +1.5000 H2O +1.0000 H+ = + 3.0000 U+++ + 4.0000 HPO4-- + log_k 827.5586 + -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 +# Enthalpy of formation: -843 kJ/mol + -analytic -2.7243e+003 -6.2927e-001 4.0130e+005 1.0021e+003 -7.6720e+006 +# -Range: 0-300 + +U3S5 + U3S5 +5.0000 H+ = + 1.0000 U++++ + 2.0000 U+++ + 5.0000 HS- + log_k -0.3680 + -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 +# Enthalpy of formation: -1431 kJ/mol + -analytic -1.1011e+002 -6.7959e-002 1.0369e+004 3.8481e+001 1.7611e+002 +# -Range: 0-200 + +U3Sb4 + U3Sb4 +9.0000 H+ +5.2500 O2 +1.5000 H2O = + 3.0000 U+++ + 4.0000 Sb(OH)3 + log_k 575.0349 + -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4 +# Enthalpy of formation: -451.9 kJ/mol + +U3Se4 + U3Se4 +6.2500 O2 +1.0000 H+ = + 0.5000 H2O + 3.0000 U+++ + 4.0000 SeO3-- + log_k 375.2823 + -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 +# Enthalpy of formation: -983 kJ/mol + -analytic 6.7219e+002 -2.2708e-002 1.0025e+005 -2.5317e+002 1.7021e+003 +# -Range: 0-200 + +U3Se5 + U3Se5 +7.2500 O2 +0.5000 H2O = + 1.0000 H+ + 3.0000 U+++ + 5.0000 SeO3-- + log_k 376.5747 + -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 +# Enthalpy of formation: -1130 kJ/mol + -analytic 8.3306e+002 -2.6526e-002 9.5737e+004 -3.1109e+002 1.6255e+003 +# -Range: 0-200 + +U4F17 + U4F17 +2.0000 H2O = + 1.0000 UO2+ + 3.0000 U++++ + 4.0000 H+ + 17.0000 F- + log_k -104.7657 + -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17 +# Enthalpy of formation: -7849.66 kJ/mol + -analytic -1.7466e+003 -5.9186e-001 4.0017e+004 6.8046e+002 6.2494e+002 +# -Range: 0-300 + +U5O12Cl + U5O12Cl +4.0000 H+ = + 1.0000 Cl- + 2.0000 H2O + 5.0000 UO2+ + log_k -18.7797 + -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl +# Enthalpy of formation: -5854.4 kJ/mol + -analytic -7.3802e+001 2.9180e-002 4.6804e+003 1.2371e+001 7.9503e+001 +# -Range: 0-200 + +UAs + UAs +2.0000 H+ +1.5000 O2 = + 1.0000 H2AsO3- + 1.0000 U+++ + log_k 149.0053 + -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs +# Enthalpy of formation: -234.3 kJ/mol + -analytic -5.0217e+001 -4.2992e-002 4.8480e+004 1.9964e+001 7.5650e+002 +# -Range: 0-300 + +UAs2 + UAs2 +2.2500 O2 +1.5000 H2O +1.0000 H+ = + 1.0000 U+++ + 2.0000 H2AsO3- + log_k 189.1058 + -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2 +# Enthalpy of formation: -252 kJ/mol + -analytic -8.7361e+001 -7.5252e-002 6.1445e+004 3.7485e+001 9.5881e+002 +# -Range: 0-300 + +UBr2Cl + UBr2Cl = + 1.0000 Cl- + 1.0000 U+++ + 2.0000 Br- + log_k 17.7796 + -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl +# Enthalpy of formation: -750.6 kJ/mol + -analytic 3.0364e+000 -3.2187e-002 5.2314e+003 2.7418e+000 8.8836e+001 +# -Range: 0-200 + +UBr2Cl2 + UBr2Cl2 = + 1.0000 U++++ + 2.0000 Br- + 2.0000 Cl- + log_k 26.2185 + -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2 +# Enthalpy of formation: -907.9 kJ/mol + -analytic 3.8089e+000 -3.8781e-002 1.0125e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +UBr3 + UBr3 = + 1.0000 U+++ + 3.0000 Br- + log_k 20.2249 + -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3 +# Enthalpy of formation: -698.7 kJ/mol + -analytic -2.4366e+002 -9.8651e-002 1.2538e+004 1.0151e+002 1.9572e+002 +# -Range: 0-300 + +UBr3Cl + UBr3Cl = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 Br- + log_k 29.1178 + -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl +# Enthalpy of formation: -852.3 kJ/mol + -analytic 1.1204e+001 -3.7109e-002 1.0473e+004 -2.4905e+000 1.7784e+002 +# -Range: 0-200 + +UBr4 + UBr4 = + 1.0000 U++++ + 4.0000 Br- + log_k 31.2904 + -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 +# Enthalpy of formation: -802.1 kJ/mol + -analytic -3.3800e+002 -1.2940e-001 2.0674e+004 1.3678e+002 3.2270e+002 +# -Range: 0-300 + +UBr5 + UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- + log_k 41.6312 + -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5 +# Enthalpy of formation: -810.4 kJ/mol + -analytic -3.2773e+002 -1.4356e-001 1.8709e+004 1.4117e+002 2.9204e+002 +# -Range: 0-300 + +UBrCl2 + UBrCl2 = + 1.0000 Br- + 1.0000 U+++ + 2.0000 Cl- + log_k 14.5048 + -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2 +# Enthalpy of formation: -812.1 kJ/mol + -analytic -5.3713e+000 -3.4256e-002 4.6251e+003 5.8875e+000 7.8542e+001 +# -Range: 0-200 + +UBrCl3 + UBrCl3 = + 1.0000 Br- + 1.0000 U++++ + 3.0000 Cl- + log_k 23.5258 + -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3 +# Enthalpy of formation: -967.3 kJ/mol + -analytic -5.6867e+000 -4.1166e-002 9.6664e+003 3.6579e+000 1.6415e+002 +# -Range: 0-200 + +UC + UC +2.0000 H+ +1.7500 O2 = + 0.5000 H2O + 1.0000 HCO3- + 1.0000 U+++ + log_k 194.8241 + -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC +# Enthalpy of formation: -97.9 kJ/mol + -analytic -4.6329e+001 -4.4600e-002 6.1417e+004 1.9566e+001 9.5836e+002 +# -Range: 0-300 + +UC1.94(alpha) + UC1.94 +2.6900 O2 +1.0600 H+ +0.4400 H2O = + 1.0000 U+++ + 1.9400 HCO3- + log_k 257.1619 + -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha) +# Enthalpy of formation: -85.324 kJ/mol + -analytic -5.8194e+002 -1.4610e-001 1.0917e+005 2.1638e+002 -1.6852e+006 +# -Range: 0-300 + +UCl2F2 + UCl2F2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 F- + log_k -3.5085 + -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2 +# Enthalpy of formation: -1466 kJ/mol + -analytic -3.9662e+002 -1.3879e-001 1.4710e+004 1.5562e+002 2.2965e+002 +# -Range: 0-300 + +UCl2I2 + UCl2I2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 I- + log_k 30.2962 + -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2 +# Enthalpy of formation: -768.8 kJ/mol + -analytic -1.2922e+001 -4.3178e-002 1.1219e+004 7.4562e+000 1.9052e+002 +# -Range: 0-200 + +UCl3 + UCl3 = + 1.0000 U+++ + 3.0000 Cl- + log_k 13.0062 + -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3 +# Enthalpy of formation: -863.7 kJ/mol + -analytic -2.6388e+002 -1.0241e-001 1.1629e+004 1.0846e+002 1.8155e+002 +# -Range: 0-300 + +UCl3F + UCl3F = + 1.0000 F- + 1.0000 U++++ + 3.0000 Cl- + log_k 10.3200 + -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F +# Enthalpy of formation: -1243 kJ/mol + -analytic -3.7971e+002 -1.3681e-001 1.7127e+004 1.5086e+002 2.6736e+002 +# -Range: 0-300 + +UCl3I + UCl3I = + 1.0000 I- + 1.0000 U++++ + 3.0000 Cl- + log_k 25.5388 + -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I +# Enthalpy of formation: -898.3 kJ/mol + -analytic -1.3362e+001 -4.3214e-002 1.0167e+004 7.1426e+000 1.7265e+002 +# -Range: 0-200 + +UCl4 + UCl4 = + 1.0000 U++++ + 4.0000 Cl- + log_k 21.9769 + -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4 +# Enthalpy of formation: -1018.8 kJ/mol + -analytic -3.6881e+002 -1.3618e-001 1.9685e+004 1.4763e+002 3.0727e+002 +# -Range: 0-300 + +UCl5 + UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- + log_k 37.3147 + -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5 +# Enthalpy of formation: -1039 kJ/mol + -analytic -3.6392e+002 -1.5133e-001 1.9617e+004 1.5376e+002 3.0622e+002 +# -Range: 0-300 + +UCl6 + UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- + log_k 57.5888 + -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6 +# Enthalpy of formation: -1066.5 kJ/mol + -analytic -4.5589e+002 -1.9203e-001 2.8029e+004 1.9262e+002 4.3750e+002 +# -Range: 0-300 + +UClF3 + UClF3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 F- + log_k -17.5122 + -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3 +# Enthalpy of formation: -1690 kJ/mol + -analytic -4.1346e+002 -1.4077e-001 1.2237e+004 1.6036e+002 1.9107e+002 +# -Range: 0-300 + +UClI3 + UClI3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 I- + log_k 35.2367 + -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3 +# Enthalpy of formation: -643.8 kJ/mol + -analytic -1.1799e+001 -4.3208e-002 1.2045e+004 7.8829e+000 2.0455e+002 +# -Range: 0-200 + +UF3 + UF3 = + 1.0000 U+++ + 3.0000 F- + log_k -19.4125 + -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 +# Enthalpy of formation: -1501.4 kJ/mol + -analytic -3.1530e+002 -1.0945e-001 6.1335e+003 1.2443e+002 9.5799e+001 +# -Range: 0-300 + +UF4 + UF4 = + 1.0000 U++++ + 4.0000 F- + log_k -29.2004 + -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4 +# Enthalpy of formation: -1914.2 kJ/mol + -analytic -4.2411e+002 -1.4147e-001 9.6621e+003 1.6352e+002 1.5089e+002 +# -Range: 0-300 + +UF4:2.5H2O + UF4:2.5H2O = + 1.0000 U++++ + 2.5000 H2O + 4.0000 F- + log_k -33.3685 + -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O +# Enthalpy of formation: -2671.47 kJ/mol + -analytic -4.4218e+002 -1.4305e-001 8.2922e+003 1.7118e+002 1.2952e+002 +# -Range: 0-300 + +UF5(alpha) + UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- + log_k -12.8376 + -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha) +# Enthalpy of formation: -2075.3 kJ/mol + -analytic -4.5126e+002 -1.6121e-001 1.1997e+004 1.8030e+002 1.8733e+002 +# -Range: 0-300 + +UF5(beta) + UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- + log_k -13.1718 + -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta) +# Enthalpy of formation: -2083.2 kJ/mol + -analytic -4.5020e+002 -1.6121e-001 1.1584e+004 1.8030e+002 1.8089e+002 +# -Range: 0-300 + +UF6 + UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- + log_k 17.4292 + -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6 +# Enthalpy of formation: -2197.7 kJ/mol + -analytic -5.8427e+002 -2.1223e-001 2.5296e+004 2.3440e+002 3.9489e+002 +# -Range: 0-300 + +UH3(beta) + UH3 +3.0000 H+ +1.5000 O2 = + 1.0000 U+++ + 3.0000 H2O + log_k 199.7683 + -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta) +# Enthalpy of formation: -126.98 kJ/mol + -analytic 5.2870e+001 4.2151e-003 6.0167e+004 -2.2701e+001 1.0217e+003 +# -Range: 0-200 + +UI3 + UI3 = + 1.0000 U+++ + 3.0000 I- + log_k 29.0157 + -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3 +# Enthalpy of formation: -467.4 kJ/mol + -analytic -2.4505e+002 -9.9867e-002 1.4579e+004 1.0301e+002 2.2757e+002 +# -Range: 0-300 + +UI4 + UI4 = + 1.0000 U++++ + 4.0000 I- + log_k 39.3102 + -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4 +# Enthalpy of formation: -518.8 kJ/mol + -analytic -3.4618e+002 -1.3227e-001 2.2320e+004 1.4145e+002 3.4839e+002 +# -Range: 0-300 + +UN + UN +3.0000 H+ = + 1.0000 NH3 + 1.0000 U+++ + log_k 41.7130 + -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN +# Enthalpy of formation: -290 kJ/mol + -analytic -1.6393e+002 -1.1679e-003 2.8845e+003 6.5637e+001 3.0122e+006 +# -Range: 0-300 + +UN1.59(alpha) + UN1.59 +1.8850 H2O +1.0000 H+ +0.0575 O2 = + 1.0000 UO2+ + 1.5900 NH3 + log_k 38.3930 + -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) +# Enthalpy of formation: -379.2 kJ/mol + -analytic 1.8304e+001 1.1109e-002 1.2064e+004 -9.5741e+000 2.0485e+002 +# -Range: 0-200 + +UN1.73(alpha) + UN1.73 +2.0950 H2O +1.0000 H+ = + 0.0475 O2 + 1.0000 UO2+ + 1.7300 NH3 + log_k 27.2932 + -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha) +# Enthalpy of formation: -398.5 kJ/mol + -analytic 1.0012e+001 1.0398e-002 8.9348e+003 -6.3817e+000 1.5172e+002 +# -Range: 0-200 + +UO2(AsO3)2 + UO2(AsO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H2AsO4- + log_k 6.9377 + -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2 +# Enthalpy of formation: -2156.6 kJ/mol + -analytic -1.6050e+002 -6.6472e-002 8.2129e+003 6.4533e+001 1.2820e+002 +# -Range: 0-300 + +UO2(IO3)2 + UO2(IO3)2 = + 1.0000 UO2++ + 2.0000 IO3- + log_k -7.2871 + -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2 +# Enthalpy of formation: -1461.28 kJ/mol + -analytic -2.7047e+001 -1.4267e-002 -1.5055e+001 9.7226e+000 -2.4640e-001 +# -Range: 0-200 + +UO2(NO3)2 + UO2(NO3)2 = + 1.0000 UO2++ + 2.0000 NO3- + log_k 11.9598 + -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2 +# Enthalpy of formation: -1351 kJ/mol + -analytic -1.2216e+001 -1.1261e-002 3.9895e+003 5.7166e+000 6.7751e+001 +# -Range: 0-200 + +UO2(NO3)2:2H2O + UO2(NO3)2:2H2O = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 NO3- + log_k 4.9446 + -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O +# Enthalpy of formation: -1978.7 kJ/mol + -analytic -1.3989e+002 -5.2130e-002 4.3758e+003 5.8868e+001 6.8322e+001 +# -Range: 0-300 + +UO2(NO3)2:3H2O + UO2(NO3)2:3H2O = + 1.0000 UO2++ + 2.0000 NO3- + 3.0000 H2O + log_k 3.7161 + -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O +# Enthalpy of formation: -2280.4 kJ/mol + -analytic -1.5037e+002 -5.2234e-002 4.0783e+003 6.3024e+001 6.3682e+001 +# -Range: 0-300 + +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = + 1.0000 UO2++ + 2.0000 NO3- + 6.0000 H2O + log_k 2.3189 + -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O +# Enthalpy of formation: -3167.5 kJ/mol + -analytic -1.4019e+002 -4.3682e-002 2.7842e+003 5.9070e+001 4.3486e+001 +# -Range: 0-300 + +UO2(NO3)2:H2O + UO2(NO3)2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 NO3- + log_k 8.5103 + -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O +# Enthalpy of formation: -1664 kJ/mol + -analytic -3.7575e+001 -1.1342e-002 3.7548e+003 1.4899e+001 6.3776e+001 +# -Range: 0-200 + +UO2(OH)2(beta) + UO2(OH)2 +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + log_k 4.9457 + -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta) +# Enthalpy of formation: -1533.8 kJ/mol + -analytic -1.7478e+001 -1.6806e-003 3.4226e+003 4.6260e+000 5.3412e+001 +# -Range: 0-300 + +UO2(PO3)2 + UO2(PO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 2.0000 HPO4-- + log_k -16.2805 + -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2 +# Enthalpy of formation: -2973 kJ/mol + -analytic -3.2995e+002 -1.3747e-001 8.0652e+003 1.3237e+002 1.2595e+002 +# -Range: 0-300 + +UO2(am) + UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O + log_k 0.1091 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am) +# Enthalpy of formation: 0 kcal/mol + +UO2.25 + UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O + log_k -4.8193 + -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25 +# Enthalpy of formation: -1128.3 kJ/mol + -analytic -1.9073e+002 -4.1793e-002 7.3391e+003 7.0213e+001 1.1457e+002 +# -Range: 0-300 + +UO2.25(beta) + UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O + log_k -4.7593 + -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta) +# Enthalpy of formation: -1127.4 kJ/mol + -analytic -3.6654e+001 -2.4013e-003 2.9632e+003 9.1625e+000 4.6249e+001 +# -Range: 0-300 + +UO2.3333(beta) +# UO2.3333 +8.0000 H+ = + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O + (UO2.3333)2 + 8.0000 H+ = 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O + log_k -27.7177 + -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta) +# Enthalpy of formation: -1142 kJ/mol + -analytic -7.4790e+000 -6.8382e-004 -2.7277e+003 -7.2107e+000 6.1873e+005 +# -Range: 0-300 + +UO2.6667 +# UO2.6667 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O + (UO2.6667)2 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O + log_k -43.6051 + -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667 +# Enthalpy of formation: -1191.6 kJ/mol + -analytic 1.2095e+002 2.0118e-002 -1.4968e+004 -5.3552e+001 1.0813e+006 +# -Range: 0-300 + +UO2Br2 + UO2Br2 = + 1.0000 UO2++ + 2.0000 Br- + log_k 16.5103 + -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2 +# Enthalpy of formation: -1137.4 kJ/mol + -analytic -1.4876e+002 -6.2715e-002 9.0200e+003 6.2108e+001 1.4079e+002 +# -Range: 0-300 + +UO2Br2:3H2O + UO2Br2:3H2O = + 1.0000 UO2++ + 2.0000 Br- + 3.0000 H2O + log_k 9.4113 + -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O +# Enthalpy of formation: -2058 kJ/mol + -analytic -6.8507e+001 -1.6834e-002 5.1409e+003 2.6546e+001 8.7324e+001 +# -Range: 0-200 + +UO2Br2:H2O + UO2Br2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Br- + log_k 12.1233 + -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O +# Enthalpy of formation: -1455.9 kJ/mol + -analytic -1.7519e+001 -1.6603e-002 4.3544e+003 8.0748e+000 7.3950e+001 +# -Range: 0-200 + +UO2BrOH:2H2O + UO2BrOH:2H2O +1.0000 H+ = + 1.0000 Br- + 1.0000 UO2++ + 3.0000 H2O + log_k 4.2026 + -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O +# Enthalpy of formation: -1958.2 kJ/mol + -analytic -8.3411e+001 -1.0024e-002 5.0411e+003 2.9781e+001 8.5633e+001 +# -Range: 0-200 + +UO2CO3 + UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ + log_k -4.1267 + -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3 +# Enthalpy of formation: -1689.65 kJ/mol + -analytic -4.4869e+001 -1.1541e-002 1.9475e+003 1.5215e+001 3.3086e+001 +# -Range: 0-200 + +UO2Cl + UO2Cl = + 1.0000 Cl- + 1.0000 UO2+ + log_k -0.5154 + -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl +# Enthalpy of formation: -1171.1 kJ/mol + -analytic -7.3291e+001 -2.5940e-002 2.5753e+003 2.9038e+001 4.0207e+001 +# -Range: 0-300 + +UO2Cl2 + UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- + log_k 12.1394 + -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2 +# Enthalpy of formation: -1243.6 kJ/mol + -analytic -1.6569e+002 -6.6249e-002 8.6920e+003 6.8055e+001 1.3568e+002 +# -Range: 0-300 + +UO2Cl2:3H2O + UO2Cl2:3H2O = + 1.0000 UO2++ + 2.0000 Cl- + 3.0000 H2O + log_k 5.6163 + -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O +# Enthalpy of formation: -2164.8 kJ/mol + -analytic -8.4932e+001 -2.0867e-002 4.7594e+003 3.2654e+001 8.0850e+001 +# -Range: 0-200 + +UO2Cl2:H2O + UO2Cl2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Cl- + log_k 8.2880 + -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O +# Enthalpy of formation: -1559.8 kJ/mol + -analytic -3.4458e+001 -2.0630e-002 4.1231e+003 1.4170e+001 7.0029e+001 +# -Range: 0-200 + +UO2ClOH:2H2O + UO2ClOH:2H2O +1.0000 H+ = + 1.0000 Cl- + 1.0000 UO2++ + 3.0000 H2O + log_k 2.3064 + -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O +# Enthalpy of formation: -2010.4 kJ/mol + -analytic -9.1834e+001 -1.2041e-002 4.9131e+003 3.2835e+001 8.3462e+001 +# -Range: 0-200 + +UO2F2 + UO2F2 = + 1.0000 UO2++ + 2.0000 F- + log_k -7.2302 + -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2 +# Enthalpy of formation: -1653.5 kJ/mol + -analytic -2.0303e+002 -7.1028e-002 5.9356e+003 7.9627e+001 9.2679e+001 +# -Range: 0-300 + +UO2F2:3H2O + UO2F2:3H2O = + 1.0000 UO2++ + 2.0000 F- + 3.0000 H2O + log_k -7.3692 + -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O +# Enthalpy of formation: -2534.39 kJ/mol + -analytic -1.0286e+002 -2.1223e-002 3.4855e+003 3.6420e+001 5.9224e+001 +# -Range: 0-200 + +UO2FOH + UO2FOH +1.0000 H+ = + 1.0000 F- + 1.0000 H2O + 1.0000 UO2++ + log_k -1.8426 + -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH +# Enthalpy of formation: -1598.48 kJ/mol + -analytic -4.9229e+001 -1.1984e-002 3.2086e+003 1.6244e+001 5.4503e+001 +# -Range: 0-200 + +UO2FOH:2H2O + UO2FOH:2H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 3.0000 H2O + log_k -2.6606 + -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O +# Enthalpy of formation: -2190.01 kJ/mol + -analytic -1.0011e+002 -1.2203e-002 4.5446e+003 3.4690e+001 7.7208e+001 +# -Range: 0-200 + +UO2FOH:H2O + UO2FOH:H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 2.0000 H2O + log_k -2.2838 + -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O +# Enthalpy of formation: -1894.5 kJ/mol + -analytic -7.4628e+001 -1.2086e-002 3.8625e+003 2.5456e+001 6.5615e+001 +# -Range: 0-200 + +UO2HPO4 + UO2HPO4 = + 1.0000 HPO4-- + 1.0000 UO2++ + log_k -12.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 +# Enthalpy of formation: 0 kcal/mol + +UO2HPO4:4H2O + UO2HPO4:4H2O = + 1.0000 HPO4-- + 1.0000 UO2++ + 4.0000 H2O + log_k -13.0231 + -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O +# Enthalpy of formation: -3469.97 kJ/mol + -analytic -1.1784e+002 -1.9418e-002 2.7547e+003 4.0963e+001 4.6818e+001 +# -Range: 0-200 + +UO2SO3 + UO2SO3 = + 1.0000 SO3-- + 1.0000 UO2++ + log_k -15.9812 + -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 +# Enthalpy of formation: -1661 kJ/mol + -analytic 2.5751e+001 -1.3871e-002 -3.0305e+003 -1.1090e+001 -5.1470e+001 +# -Range: 0-200 + +UO2SO4 + UO2SO4 = + 1.0000 SO4-- + 1.0000 UO2++ + log_k 1.9681 + -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4 +# Enthalpy of formation: -1845.14 kJ/mol + -analytic -1.5677e+002 -6.5310e-002 6.7411e+003 6.2867e+001 1.0523e+002 +# -Range: 0-300 + +UO2SO4:2.5H2O + UO2SO4:2.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 2.5000 H2O + log_k -1.4912 + -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O +# Enthalpy of formation: -2607 kJ/mol + -analytic -4.8908e+001 -1.3445e-002 2.8658e+003 1.6894e+001 4.8683e+001 +# -Range: 0-200 + +UO2SO4:3.5H2O + UO2SO4:3.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.5000 H2O + log_k -1.4805 + -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O +# Enthalpy of formation: -2901.6 kJ/mol + -analytic -7.4180e+001 -1.3565e-002 3.5963e+003 2.6136e+001 6.1096e+001 +# -Range: 0-200 + +UO2SO4:3H2O + UO2SO4:3H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.0000 H2O + log_k -1.4028 + -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O +# Enthalpy of formation: -2751.5 kJ/mol + -analytic -5.0134e+001 -1.0321e-002 3.0505e+003 1.6799e+001 5.1818e+001 +# -Range: 0-200 + +UO2SO4:H2O + UO2SO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 UO2++ + log_k -6.0233 + -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O +# Enthalpy of formation: -519.9 kcal/mol + -analytic -1.8879e+002 -6.9827e-002 5.5636e+003 7.4717e+001 8.6870e+001 +# -Range: 0-300 + +UO3(alpha) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 8.6391 + -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha) +# Enthalpy of formation: -1217.5 kJ/mol + -analytic -1.4099e+001 -1.9063e-003 4.7742e+003 2.9478e+000 7.4501e+001 +# -Range: 0-300 + +UO3(beta) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 8.3095 + -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta) +# Enthalpy of formation: -1220.3 kJ/mol + -analytic -1.2298e+001 -1.7800e-003 4.5621e+003 2.3593e+000 7.1191e+001 +# -Range: 0-300 + +UO3(gamma) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 7.7073 + -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma) +# Enthalpy of formation: -1223.8 kJ/mol + -analytic -1.1573e+001 -2.3560e-003 4.3124e+003 2.2305e+000 6.7294e+001 +# -Range: 0-300 + +UO3:.9H2O(alpha) + UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O + log_k 5.0167 + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha) +# Enthalpy of formation: -1506.3 kJ/mol + -analytic -6.9286e+001 -3.0624e-003 5.5984e+003 2.2809e+001 9.5092e+001 +# -Range: 0-200 + +UO3:2H2O + UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O +# Enthalpy of formation: -1826.1 kJ/mol + -analytic -5.9530e+001 -9.8107e-003 4.4975e+003 2.1098e+001 7.0196e+001 +# -Range: 0-300 + +UOBr2 + UOBr2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Br- + log_k 7.9722 + -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2 +# Enthalpy of formation: -973.6 kJ/mol + -analytic -2.0747e+002 -7.0500e-002 1.1746e+004 7.9629e+001 1.8334e+002 +# -Range: 0-300 + +UOBr3 + UOBr3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Br- + log_k 23.5651 + -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3 +# Enthalpy of formation: -954 kJ/mol + -analytic -2.0001e+002 -8.4632e-002 1.1381e+004 8.5102e+001 1.7765e+002 +# -Range: 0-300 + +UOCl + UOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 U+++ + log_k 10.3872 + -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl +# Enthalpy of formation: -833.9 kJ/mol + -analytic -1.1989e+002 -4.0791e-002 8.0834e+003 4.6600e+001 1.2617e+002 +# -Range: 0-300 + +UOCl2 + UOCl2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Cl- + log_k 5.4559 + -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2 +# Enthalpy of formation: -1069.3 kJ/mol + -analytic -2.2096e+002 -7.3329e-002 1.1858e+004 8.4250e+001 1.8509e+002 +# -Range: 0-300 + +UOCl3 + UOCl3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Cl- + log_k 12.6370 + -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 +# Enthalpy of formation: -1140 kJ/mol + -analytic -2.1934e+002 -8.8639e-002 9.3198e+003 9.1775e+001 1.4549e+002 +# -Range: 0-300 + +UOF2 + UOF2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 F- + log_k -18.1473 + -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2 +# Enthalpy of formation: -1504.6 kJ/mol + -analytic -6.9471e+001 -2.6188e-002 2.5576e+003 2.0428e+001 4.3454e+001 +# -Range: 0-200 + +UOF2:H2O + UOF2:H2O +2.0000 H+ = + 1.0000 U++++ + 2.0000 F- + 2.0000 H2O + log_k -18.7019 + -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O +# Enthalpy of formation: -1802 kJ/mol + -analytic -9.5010e+001 -2.6355e-002 3.1474e+003 2.9746e+001 5.3480e+001 +# -Range: 0-200 + +UOF4 + UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- + log_k 4.5737 + -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4 +# Enthalpy of formation: -1924.6 kJ/mol + -analytic -5.9731e+000 -3.8581e-002 4.6903e+003 2.5464e+000 7.9649e+001 +# -Range: 0-200 + +UOFOH + UOFOH +3.0000 H+ = + 1.0000 F- + 1.0000 U++++ + 2.0000 H2O + log_k -8.9274 + -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH +# Enthalpy of formation: -1426.7 kJ/mol + -analytic -9.2412e+001 -1.7293e-002 5.8150e+003 2.7940e+001 9.8779e+001 +# -Range: 0-200 + +UOFOH:.5H2O + UOFOH:.5H2O +1.0000 H+ +0.5000 O2 = + 1.0000 F- + 1.0000 UO2++ + 1.5000 H2O + log_k 24.5669 + -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O +# Enthalpy of formation: -1576.1 kJ/mol + -analytic -1.1024e+001 -7.7180e-003 1.0019e+004 1.7305e+000 1.7014e+002 +# -Range: 0-200 + +UP + UP +2.0000 O2 +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 U+++ + log_k 233.4928 + -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP +# Enthalpy of formation: -269.8 kJ/mol + -analytic -2.1649e+002 -9.0873e-002 8.3804e+004 8.1649e+001 -5.4044e+005 +# -Range: 0-300 + +UP2 + UP2 +3.2500 O2 +1.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 HPO4-- + log_k 360.5796 + -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 +# Enthalpy of formation: -304 kJ/mol + -analytic -2.4721e+002 -1.5005e-001 1.2243e+005 9.9521e+001 -3.9706e+005 +# -Range: 0-300 + +UP2O7 + UP2O7 +1.0000 H2O = + 1.0000 U++++ + 2.0000 HPO4-- + log_k -32.9922 + -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 +# Enthalpy of formation: -2852 kJ/mol + -analytic -3.5910e+002 -1.3819e-001 7.6509e+003 1.3804e+002 1.1949e+002 +# -Range: 0-300 + +UP2O7:20H2O + UP2O7:20H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 19.0000 H2O + log_k -28.6300 + -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O +# Enthalpy of formation: 0 kcal/mol + +UPO5 + UPO5 +1.0000 H2O = + 1.0000 H+ + 1.0000 HPO4-- + 1.0000 UO2+ + log_k -19.5754 + -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5 +# Enthalpy of formation: -2064 kJ/mol + -analytic -1.5316e+002 -6.0911e-002 7.3255e+002 6.0317e+001 1.1476e+001 +# -Range: 0-300 + +US + US +2.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 HS- + 1.0000 U+++ + log_k 46.6547 + -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US +# Enthalpy of formation: -322.2 kJ/mol + -analytic -1.0845e+002 -4.0538e-002 1.8749e+004 4.2147e+001 2.9259e+002 +# -Range: 0-300 + +US1.9 + US1.9 +1.9000 H+ = + 0.2000 U+++ + 0.8000 U++++ + 1.9000 HS- + log_k -2.2816 + -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9 +# Enthalpy of formation: -509.9 kJ/mol + -analytic -2.0534e+002 -6.8390e-002 8.8888e+003 7.8243e+001 1.3876e+002 +# -Range: 0-300 + +US2 + US2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HS- + log_k -2.3324 + -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2 +# Enthalpy of formation: -520.4 kJ/mol + -analytic -2.1819e+002 -7.1522e-002 9.7782e+003 8.2586e+001 1.5264e+002 +# -Range: 0-300 + +US3 + US3 +2.0000 H2O = + 1.0000 H+ + 1.0000 UO2++ + 3.0000 HS- + log_k -16.6370 + -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 +# Enthalpy of formation: -539.6 kJ/mol + -analytic -2.3635e+002 -9.5877e-002 1.9170e+003 9.7726e+001 2.9982e+001 +# -Range: 0-300 + +USb + USb +3.0000 H+ +1.5000 O2 = + 1.0000 Sb(OH)3 + 1.0000 U+++ + log_k 176.0723 + -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb +# Enthalpy of formation: -138.5 kJ/mol + +USb2 + USb2 +3.0000 H+ +2.2500 O2 +1.5000 H2O = + 1.0000 U+++ + 2.0000 Sb(OH)3 + log_k 223.1358 + -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2 +# Enthalpy of formation: -173.6 kJ/mol + +Uranium-selenide + 1.0USe +1.7500 O2 +1.0000 H+ = + 0.5000 H2O + 1.0000 SeO3-- + 1.0000 U+++ + log_k 125.6086 + -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide +# Enthalpy of formation: -275.7 kJ/mol + -analytic -1.0853e+002 -7.6251e-002 4.3230e+004 4.5189e+001 6.7460e+002 +# -Range: 0-300 + +USe2(alpha) + USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- + log_k 125.4445 + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha) +# Enthalpy of formation: -427 kJ/mol + -analytic -2.0454e+002 -1.4191e-001 4.6114e+004 8.7906e+001 7.1963e+002 +# -Range: 0-300 + +USe2(beta) + USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- + log_k 125.2868 + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta) +# Enthalpy of formation: -427 kJ/mol + -analytic -2.0334e+002 -1.4147e-001 4.6082e+004 8.7349e+001 7.1913e+002 +# -Range: 0-300 + +USe3 + USe3 +3.7500 O2 +1.5000 H2O = + 1.0000 U+++ + 3.0000 H+ + 3.0000 SeO3-- + log_k 147.2214 + -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 +# Enthalpy of formation: -452 kJ/mol + -analytic 4.9201e+002 -1.3720e-002 3.2168e+004 -1.8131e+002 5.4609e+002 +# -Range: 0-200 + +Umangite + Cu3Se2 = + 1.0000 Cu++ + 2.0000 Cu+ + 2.0000 Se-- + log_k -93.8412 + -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite +# Enthalpy of formation: -25 kcal/mol + -analytic -7.2308e+001 -2.2566e-003 -2.0738e+004 1.9677e+001 -3.5214e+002 +# -Range: 0-200 + +Uraninite + UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O + log_k -4.8372 + -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite +# Enthalpy of formation: -1085 kJ/mol + -analytic -7.5776e+001 -1.0558e-002 5.9677e+003 2.1853e+001 9.3142e+001 +# -Range: 0-300 + +Uranocircite + Ba(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Ba++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -19.8057 + -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite +# Enthalpy of formation: -1215.94 kcal/mol + -analytic -3.6843e+001 -4.3076e-002 1.2427e+003 1.0384e+001 2.1115e+001 +# -Range: 0-200 + +Uranophane + Ca(UO2)2(SiO3)2(OH)2 +6.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O + log_k 17.2850 + -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane +# Enthalpy of formation: 0 kcal/mol + +V + V +3.0000 H+ +0.7500 O2 = + 1.0000 V+++ + 1.5000 H2O + log_k 106.9435 + -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V +# Enthalpy of formation: 0 kJ/mol + -analytic -1.0508e+002 -2.1334e-002 4.0364e+004 3.5012e+001 -3.2290e+005 +# -Range: 0-300 + +V2O4 + V2O4 +4.0000 H+ = + 2.0000 H2O + 2.0000 VO++ + log_k 8.5719 + -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4 +# Enthalpy of formation: -1427.31 kJ/mol + -analytic -1.4429e+002 -3.7423e-002 9.7046e+003 5.3125e+001 1.5147e+002 +# -Range: 0-300 + +V3O5 + V3O5 +8.0000 H+ = + 1.0000 VO++ + 2.0000 V+++ + 4.0000 H2O + log_k 13.4312 + -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5 +# Enthalpy of formation: -1933.17 kJ/mol + -analytic -1.7652e+002 -2.1959e-002 1.6814e+004 5.6618e+001 2.8559e+002 +# -Range: 0-200 + +V4O7 + V4O7 +10.0000 H+ = + 2.0000 V+++ + 2.0000 VO++ + 5.0000 H2O + log_k 18.7946 + -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7 +# Enthalpy of formation: -2639.56 kJ/mol + -analytic -2.2602e+002 -3.0261e-002 2.1667e+004 7.3214e+001 3.6800e+002 +# -Range: 0-200 + +Vaesite + NiS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Ni++ + 1.7500 HS- + log_k -26.7622 + -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite +# Enthalpy of formation: -32.067 kcal/mol + -analytic 1.6172e+001 -2.2673e-002 -8.2514e+003 -3.4392e+000 -1.4013e+002 +# -Range: 0-200 + +Vivianite + Fe3(PO4)2:8H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Fe++ + 8.0000 H2O + log_k -4.7237 + -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite +# Enthalpy of formation: 0 kcal/mol + +W + W +1.5000 O2 +1.0000 H2O = + 1.0000 WO4-- + 2.0000 H+ + log_k 123.4334 + -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W +# Enthalpy of formation: 0 kJ/mol + -analytic -1.0433e+002 -6.9470e-002 4.0134e+004 4.5993e+001 6.2629e+002 +# -Range: 0-300 + +Wairakite + CaAl2Si4O10(OH)4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 6.0000 H2O + log_k 18.0762 + -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite +# Enthalpy of formation: -1579.33 kcal/mol + -analytic -1.7914e+001 3.2944e-003 2.2782e+004 -9.0981e+000 -1.6934e+006 +# -Range: 0-300 + +Weeksite + K2(UO2)2(Si2O5)3:4H2O +6.0000 H+ = + 2.0000 K+ + 2.0000 UO2++ + 6.0000 SiO2 + 7.0000 H2O + log_k 15.3750 + -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite +# Enthalpy of formation: 0 kcal/mol + +Whitlockite + Ca3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ca++ + log_k -4.2249 + -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite +# Enthalpy of formation: -4096.77 kJ/mol + -analytic -5.3543e+002 -1.8842e-001 1.7176e+004 2.1406e+002 2.6817e+002 +# -Range: 0-300 + +Wilkmanite + Ni3Se4 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 3.0000 Ni++ + 4.0000 Se-- + log_k -152.8793 + -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite +# Enthalpy of formation: -60.285 kcal/mol + -analytic -1.9769e+002 -4.9968e-002 -2.8208e+004 6.2863e+001 -1.1322e+005 +# -Range: 0-300 + +Witherite + BaCO3 +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HCO3- + log_k -2.9965 + -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite +# Enthalpy of formation: -297.5 kcal/mol + -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001 +# -Range: 0-300 + +Wollastonite + CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 + log_k 13.7605 + -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite +# Enthalpy of formation: -389.59 kcal/mol + -analytic 3.0931e+001 6.7466e-003 5.1749e+003 -1.3209e+001 -3.4579e+005 +# -Range: 0-300 + +Wurtzite + ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ + log_k -9.1406 + -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite +# Enthalpy of formation: -45.85 kcal/mol + -analytic -1.5446e+002 -4.8874e-002 2.4551e+003 6.1278e+001 3.8355e+001 +# -Range: 0-300 + +Wustite + Fe.947O +2.0000 H+ = + 0.1060 Fe+++ + 0.8410 Fe++ + 1.0000 H2O + log_k 12.4113 + -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite +# Enthalpy of formation: -266.265 kJ/mol + -analytic -7.6919e+001 -1.8433e-002 7.3823e+003 2.8312e+001 1.1522e+002 +# -Range: 0-300 + +Xonotlite + Ca6Si6O17(OH)2 +12.0000 H+ = + 6.0000 Ca++ + 6.0000 SiO2 + 7.0000 H2O + log_k 91.8267 + -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite +# Enthalpy of formation: -2397.25 kcal/mol + -analytic 1.6080e+003 3.7309e-001 -2.2548e+004 -6.2716e+002 -3.8346e+002 +# -Range: 0-200 + +Y + Y +3.0000 H+ +0.7500 O2 = + 1.0000 Y+++ + 1.5000 H2O + log_k 184.5689 + -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y +# Enthalpy of formation: 0 kJ/mol + -analytic -6.2641e+001 -2.8062e-002 5.9667e+004 2.2394e+001 9.3107e+002 +# -Range: 0-300 + +Yb + Yb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Yb++ + log_k 137.1930 + -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb +# Enthalpy of formation: 0 kJ/mol + -analytic -7.4712e+001 -2.0993e-002 4.4129e+004 2.8341e+001 6.8862e+002 +# -Range: 0-300 + +Yb(OH)3 + Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O + log_k 14.6852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Yb(OH)3(am) + Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Yb2(CO3)3 + Yb2(CO3)3 +3.0000 H+ = + 2.0000 Yb+++ + 3.0000 HCO3- + log_k -2.3136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Yb2O3 + Yb2O3 +6.0000 H+ = + 2.0000 Yb+++ + 3.0000 H2O + log_k 47.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 +# Enthalpy of formation: 0 kcal/mol + +YbF3:.5H2O + YbF3:.5H2O = + 0.5000 H2O + 1.0000 Yb+++ + 3.0000 F- + log_k -16.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +YbPO4:10H2O + YbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Yb+++ + 10.0000 H2O + log_k -11.7782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Zincite + ZnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Zn++ + log_k 11.2087 + -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite +# Enthalpy of formation: -350.46 kJ/mol + -analytic -8.6681e+001 -1.9324e-002 7.1034e+003 3.2256e+001 1.1087e+002 +# -Range: 0-300 + +Zircon + ZrSiO4 +2.0000 H+ = + 1.0000 SiO2 + 1.0000 Zr(OH)2++ + log_k -15.4193 + -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon +# Enthalpy of formation: -2033.4 kJ/mol + -analytic 9.2639e+000 6.5416e-003 5.0759e+002 -8.4547e+000 -6.6155e+005 +# -Range: 0-300 + +Zn + Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ + log_k 68.8035 + -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn +# Enthalpy of formation: 0 kJ/mol + -analytic -6.4131e+001 -2.0009e-002 2.3921e+004 2.3702e+001 3.7329e+002 +# -Range: 0-300 + +Zn(BO2)2 + Zn(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Zn++ + 2.0000 B(OH)3 + log_k 8.3130 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2 +# Enthalpy of formation: 0 kcal/mol + +Zn(ClO4)2:6H2O + Zn(ClO4)2:6H2O = + 1.0000 Zn++ + 2.0000 ClO4- + 6.0000 H2O + log_k 5.6474 + -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O +# Enthalpy of formation: -2133.39 kJ/mol + -analytic -1.8191e+002 -9.1383e-003 7.4822e+003 6.6751e+001 1.2712e+002 +# -Range: 0-200 + +Zn(IO3)2 + Zn(IO3)2 = + 1.0000 Zn++ + 2.0000 IO3- + log_k -5.3193 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2 +# Enthalpy of formation: 0 kcal/mol + +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = + 1.0000 Zn++ + 2.0000 NO3- + 6.0000 H2O + log_k 3.4102 + -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O +# Enthalpy of formation: -2306.8 kJ/mol + -analytic -1.7152e+002 -1.6875e-002 5.6291e+003 6.5094e+001 9.5649e+001 +# -Range: 0-200 + +Zn(OH)2(beta) + Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O + log_k 11.9341 + -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta) +# Enthalpy of formation: -641.851 kJ/mol + -analytic -7.7810e+001 -7.8548e-003 7.1994e+003 2.7455e+001 1.2228e+002 +# -Range: 0-200 + +Zn(OH)2(epsilon) + Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O + log_k 11.6625 + -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon) +# Enthalpy of formation: -643.281 kJ/mol + -analytic -7.7938e+001 -7.8767e-003 7.1282e+003 2.7496e+001 1.2107e+002 +# -Range: 0-200 + +Zn(OH)2(gamma) + Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O + log_k 11.8832 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma) +# Enthalpy of formation: 0 kcal/mol + +Zn2(OH)3Cl + Zn2(OH)3Cl +3.0000 H+ = + 1.0000 Cl- + 2.0000 Zn++ + 3.0000 H2O + log_k 15.2921 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl +# Enthalpy of formation: 0 kcal/mol + +Zn2SO4(OH)2 + Zn2SO4(OH)2 +2.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 2.0000 Zn++ + log_k 7.5816 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2 +# Enthalpy of formation: 0 kcal/mol + +Zn2SiO4 + Zn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Zn++ + log_k 13.8695 + -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 +# Enthalpy of formation: -1636.75 kJ/mol + -analytic 2.0970e+002 5.3663e-002 -1.2724e+002 -8.5445e+001 -2.2336e+000 +# -Range: 0-200 + +Zn2TiO4 + Zn2TiO4 +4.0000 H+ = + 1.0000 Ti(OH)4 + 2.0000 Zn++ + log_k 12.3273 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4 +# Enthalpy of formation: -1647.85 kJ/mol + +Zn3(AsO4)2 + Zn3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Zn++ + log_k 9.3122 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol + +Zn3O(SO4)2 + Zn3O(SO4)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 SO4-- + 3.0000 Zn++ + log_k 19.1188 + -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2 +# Enthalpy of formation: -2306.95 kJ/mol + -analytic -3.9661e+001 -4.3860e-002 1.1301e+004 1.3709e+001 1.9193e+002 +# -Range: 0-200 + +Zn5(NO3)2(OH)8 + Zn5(NO3)2(OH)8 +8.0000 H+ = + 2.0000 NO3- + 5.0000 Zn++ + 8.0000 H2O + log_k 42.6674 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8 +# Enthalpy of formation: 0 kcal/mol + +ZnBr2 + ZnBr2 = + 1.0000 Zn++ + 2.0000 Br- + log_k 7.5787 + -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2 +# Enthalpy of formation: -328.63 kJ/mol + -analytic 6.5789e-002 -2.1477e-002 1.9840e+003 2.9302e+000 3.3691e+001 +# -Range: 0-200 + +ZnBr2:2H2O + ZnBr2:2H2O = + 1.0000 Zn++ + 2.0000 Br- + 2.0000 H2O + log_k 5.2999 + -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O +# Enthalpy of formation: -937.142 kJ/mol + -analytic -4.9260e+001 -2.1682e-002 2.4325e+003 2.1360e+001 4.1324e+001 +# -Range: 0-200 + +ZnCO3:H2O + ZnCO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zn++ + log_k 0.1398 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O +# Enthalpy of formation: 0 kcal/mol + +ZnCl2 + ZnCl2 = + 1.0000 Zn++ + 2.0000 Cl- + log_k 7.0880 + -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 +# Enthalpy of formation: -415.09 kJ/mol + -analytic -1.6157e+001 -2.5405e-002 2.6505e+003 8.8584e+000 4.5015e+001 +# -Range: 0-200 + +ZnCl2(NH3)2 + ZnCl2(NH3)2 = + 1.0000 Zn++ + 2.0000 Cl- + 2.0000 NH3 + log_k -6.9956 + -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2 +# Enthalpy of formation: -677.427 kJ/mol + -analytic -5.9409e+001 -2.2698e-002 -2.9178e+002 2.4308e+001 -4.9341e+000 +# -Range: 0-200 + +ZnCl2(NH3)4 + ZnCl2(NH3)4 = + 1.0000 Zn++ + 2.0000 Cl- + 4.0000 NH3 + log_k -6.6955 + -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4 +# Enthalpy of formation: -869.093 kJ/mol + -analytic -9.9769e+001 -1.9793e-002 4.2916e+002 3.9412e+001 7.3223e+000 +# -Range: 0-200 + +ZnCl2(NH3)6 + ZnCl2(NH3)6 = + 1.0000 Zn++ + 2.0000 Cl- + 6.0000 NH3 + log_k -4.7311 + -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6 +# Enthalpy of formation: -1052.99 kJ/mol + -analytic -1.3984e+002 -1.6896e-002 1.5559e+003 5.4524e+001 2.6470e+001 +# -Range: 0-200 + +ZnCr2O4 + ZnCr2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 7.9161 + -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4 +# Enthalpy of formation: -370.88 kcal/mol + -analytic -1.7603e+002 -1.0217e-002 1.7414e+004 5.1966e+001 2.9577e+002 +# -Range: 0-200 + +ZnF2 + ZnF2 = + 1.0000 Zn++ + 2.0000 F- + log_k -0.4418 + -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2 +# Enthalpy of formation: -764.206 kJ/mol + -analytic -2.6085e+002 -8.4594e-002 9.0240e+003 1.0318e+002 1.4089e+002 +# -Range: 0-300 + +ZnI2 + ZnI2 = + 1.0000 Zn++ + 2.0000 I- + log_k 7.3885 + -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2 +# Enthalpy of formation: -207.957 kJ/mol + -analytic -1.6472e+001 -2.5573e-002 2.0796e+003 9.9013e+000 3.5320e+001 +# -Range: 0-200 + +ZnSO4 + ZnSO4 = + 1.0000 SO4-- + 1.0000 Zn++ + log_k 3.5452 + -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4 +# Enthalpy of formation: -982.855 kJ/mol + -analytic 6.9905e+000 -1.8046e-002 2.2566e+003 -2.2819e+000 3.8318e+001 +# -Range: 0-200 + +ZnSO4:6H2O + ZnSO4:6H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 6.0000 H2O + log_k -1.6846 + -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O +# Enthalpy of formation: -2777.61 kJ/mol + -analytic -1.4506e+002 -1.8736e-002 5.2179e+003 5.3121e+001 8.8657e+001 +# -Range: 0-200 + +ZnSO4:7H2O + ZnSO4:7H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 7.0000 H2O + log_k -1.8683 + -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O +# Enthalpy of formation: -3077.9 kJ/mol + -analytic -1.6943e+002 -1.8833e-002 5.6484e+003 6.2326e+001 9.5975e+001 +# -Range: 0-200 + +ZnSO4:H2O + ZnSO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 Zn++ + log_k -0.5383 + -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O +# Enthalpy of formation: -1304.54 kJ/mol + -analytic -1.7908e+001 -1.8228e-002 1.5811e+003 7.0677e+000 2.6856e+001 +# -Range: 0-200 + +ZnSeO3:H2O + ZnSeO3:H2O = + 1.0000 H2O + 1.0000 SeO3-- + 1.0000 Zn++ + log_k -6.7408 + -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O +# Enthalpy of formation: -930.511 kJ/mol + -analytic -1.8569e+001 -1.9929e-002 6.4377e+001 7.0892e+000 1.0996e+000 +# -Range: 0-200 + +Zoisite + Ca2Al3(SiO4)3OH +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O + log_k 43.3017 + -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite +# Enthalpy of formation: -1643.69 kcal/mol + -analytic 2.5321e+000 -3.5886e-002 1.9902e+004 -6.2443e+000 3.1055e+002 +# -Range: 0-300 + +Zr + Zr +2.0000 H+ +1.0000 O2 = + 1.0000 Zr(OH)2++ + log_k 177.6471 + -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr +# Enthalpy of formation: 0 kJ/mol + -analytic -2.8360e+001 -1.5214e-002 5.8045e+004 7.8012e+000 -3.0657e+005 +# -Range: 0-300 + +ZrB2 + ZrB2 +3.0000 H+ +2.0000 H2O +0.5000 O2 = + 1.0000 B(OH)3 + 1.0000 BH4- + 1.0000 Zr++++ + log_k 103.4666 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2 +# Enthalpy of formation: -326.628 kJ/mol + +ZrC + ZrC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zr++++ + log_k 207.0906 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC +# Enthalpy of formation: -203.008 kJ/mol + +ZrCl + ZrCl +3.0000 H+ +0.7500 O2 = + 1.0000 Cl- + 1.0000 Zr++++ + 1.5000 H2O + log_k 130.9450 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl +# Enthalpy of formation: -303.211 kJ/mol + +ZrCl2 + ZrCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zr++++ + 2.0000 Cl- + log_k 96.3205 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2 +# Enthalpy of formation: -531.021 kJ/mol + +ZrCl3 + ZrCl3 +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Zr++++ + 3.0000 Cl- + log_k 62.4492 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3 +# Enthalpy of formation: -754.997 kJ/mol + +ZrCl4 + ZrCl4 = + 1.0000 Zr++++ + 4.0000 Cl- + log_k 27.9824 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4 +# Enthalpy of formation: -980.762 kJ/mol + +ZrF4(beta) + ZrF4 = + 1.0000 Zr++++ + 4.0000 F- + log_k -27.7564 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta) +# Enthalpy of formation: -1911.26 kJ/mol + +ZrH2 + ZrH2 +4.0000 H+ +1.5000 O2 = + 1.0000 Zr++++ + 3.0000 H2O + log_k 198.3224 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2 +# Enthalpy of formation: -168.946 kJ/mol + +ZrN + ZrN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 NH3 + 1.0000 Zr++++ + log_k 59.1271 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN +# Enthalpy of formation: -365 kJ/mol + +O-phthalic_acid + H2O_phthalate = + 1.0000 O_phthalate-2 + 2.0000 H+ + log_k -9.7755 + -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid +# Enthalpy of formation: -186.88 kJ/mol + -analytic 7.3450e+001 1.9477e-002 -3.6511e+003 -3.1035e+001 -6.2027e+001 +# -Range: 0-200 +Br2(l) + Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ + log_k -6.5419 + -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l) +# Enthalpy of formation: 0 kJ/mol + -analytic -1.5875e+002 -5.8039e-002 1.5583e+003 6.6381e+001 2.4362e+001 +# -Range: 0-300 + +Hg(l) + Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ + log_k 14.1505 + -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l) +# Enthalpy of formation: 0 kcal/mol + -analytic -6.6462e+001 -1.8504e-002 7.3141e+003 2.4888e+001 1.1415e+002 +# -Range: 0-300 + +Ag(g) + Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ + log_k 51.0924 + -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g) +# Enthalpy of formation: 284.9 kJ/mol + -analytic -5.8006e+000 1.7178e-003 1.6809e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Al(g) + Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O + log_k 200.6258 + -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g) +# Enthalpy of formation: 330 kJ/mol + -analytic 9.6402e+000 -6.9301e-003 6.5270e+004 -1.0461e+001 1.1084e+003 +# -Range: 0-200 + +Am(g) + Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O + log_k 211.7865 + -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g) +# Enthalpy of formation: 283.8 kJ/mol + -analytic -1.4236e+001 -8.7560e-003 6.8166e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +AmF3(g) + AmF3 = + 1.0000 Am+++ + 3.0000 F- + log_k 49.8631 + -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g) +# Enthalpy of formation: -1166.9 kJ/mol + -analytic -4.7209e+001 -3.6440e-002 2.2278e+004 1.3418e+001 3.7833e+002 +# -Range: 0-200 + +Ar(g) + Ar = + 1.0000 Ar + log_k -2.8587 + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -7.4387e+000 7.8991e-003 0.0000e+000 0.0000e+000 1.9830e+005 +# -Range: 0-300 + +B(g) + B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 + log_k 200.8430 + -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) +# Enthalpy of formation: 565 kJ/mol + -analytic 1.0834e+002 1.0606e-002 5.8150e+004 -4.2720e+001 9.8743e+002 +# -Range: 0-200 + +BF3(g) + BF3 +3.0000 H2O = + 1.0000 B(OH)3 + 3.0000 F- + 3.0000 H+ + log_k -2.9664 + -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g) +# Enthalpy of formation: -1136 kJ/mol + -analytic 5.2848e+001 -2.4617e-002 -1.8159e+002 -1.9350e+001 -3.1018e+000 +# -Range: 0-200 + +Be(g) + Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O + log_k 361.9343 + -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g) +# Enthalpy of formation: 0 kcal/mol + +Br2(g) + Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ + log_k -5.9979 + -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g) +# Enthalpy of formation: 30.91 kJ/mol + -analytic -3.2403e+000 -1.7609e-002 -1.4941e+003 3.0300e+000 -2.5370e+001 +# -Range: 0-200 + +C(g) + C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + log_k 181.7723 + -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g) +# Enthalpy of formation: 716.68 kJ/mol + -analytic 1.0485e+002 1.7907e-003 5.2768e+004 -4.0661e+001 8.9605e+002 +# -Range: 0-200 + +C2H4(g) + C2H4 = + 1.0000 C2H4 + log_k -2.3236 + -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g) +# Enthalpy of formation: 12.5 kcal/mol + -analytic -7.5368e+000 8.4676e-003 0.0000e+000 0.0000e+000 2.3971e+005 +# -Range: 0-300 + +CH4(g) + CH4 = + 1.0000 CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) +# Enthalpy of formation: -17.88 kcal/mol + -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 +# -Range: 0-300 + +CO(g) +# CO +1.0000 H2O +0.5000 O2 = + 1.0000 H+ + 1.0000 HCO3- +# log_k 38.6934 +# -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002 +# -Range: 0-300 + CO = CO + log_k -3.0068 + -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g) +# Enthalpy of formation: -26.416 kcal/mol + -analytic -8.0849e+000 9.2114e-003 0.0000e+000 0.0000e+000 2.0813e+005 +# -Range: 0-300 + +CO2(g) + CO2 +1.0000 H2O = + 1.0000 H+ + 1.0000 HCO3- + log_k -7.8136 + -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g) +# Enthalpy of formation: -94.051 kcal/mol + -analytic -8.5938e+001 -3.0431e-002 2.0702e+003 3.2427e+001 3.2328e+001 +# -Range: 0-300 + +Ca(g) + Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O + log_k 165.0778 + -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g) +# Enthalpy of formation: 177.8 kJ/mol + -analytic -7.3029e+000 -4.8208e-003 5.1822e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Cd(g) + Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O + log_k 70.1363 + -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g) +# Enthalpy of formation: 111.8 kJ/mol + -analytic -9.8665e+000 -3.0921e-003 2.4126e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Cl2(g) + Cl2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Cl- + 2.0000 H+ + log_k 3.0004 + -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g) +# Enthalpy of formation: 0 kJ/mol + -analytic -1.9456e+001 -2.1491e-002 2.0652e+003 8.8629e+000 3.5076e+001 +# -Range: 0-200 + +Cs(g) + Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ + log_k 81.2805 + -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g) +# Enthalpy of formation: 76.5 kJ/mol + -analytic 4.1676e+001 9.1952e-003 2.3401e+004 -1.6824e+001 3.9736e+002 +# -Range: 0-200 + +Cu(g) + Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O + log_k 83.6618 + -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g) +# Enthalpy of formation: 337.4 kJ/mol + -analytic -1.1249e+001 -2.7585e-003 2.8541e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +F2(g) + F2 +1.0000 H2O = + 0.5000 O2 + 2.0000 F- + 2.0000 H+ + log_k 55.7197 + -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g) +# Enthalpy of formation: 0 kJ/mol + -analytic -3.2664e+001 -2.1035e-002 1.9974e+004 1.1174e+001 3.3920e+002 +# -Range: 0-200 + +H2(g) +# H2 +0.5000 O2 = + 1.0000 H2O +# log_k 43.0016 +# -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004 +# -Range: 0-300 + H2 = H2 + log_k -3.1050 + -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 +# -Range: 0-300 + +H2O(g) + H2O = + 1.0000 H2O + log_k 1.5854 + -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g) +# Enthalpy of formation: -57.935 kcal/mol + -analytic -1.4782e+001 1.0752e-003 2.7519e+003 2.7548e+000 4.2945e+001 +# -Range: 0-300 + +H2S(g) + H2S = + 1.0000 H+ + 1.0000 HS- + log_k -7.9759 + -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g) +# Enthalpy of formation: -4.931 kcal/mol + -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 +# -Range: 0-300 + +HBr(g) + HBr = + 1.0000 Br- + 1.0000 H+ + log_k 8.8815 + -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g) +# Enthalpy of formation: -36.29 kJ/mol + -analytic 8.1303e+000 -6.6641e-003 3.3951e+003 -3.4973e+000 5.7651e+001 +# -Range: 0-200 + +HCl(g) + HCl = + 1.0000 Cl- + 1.0000 H+ + log_k 6.3055 + -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g) +# Enthalpy of formation: -92.31 kJ/mol + -analytic -2.8144e-001 -8.6776e-003 3.0668e+003 -4.5105e-001 5.2078e+001 +# -Range: 0-200 + +HF(g) + HF = + 1.0000 F- + 1.0000 H+ + log_k 1.1126 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) +# Enthalpy of formation: 619.234 kJ/mol + -analytic -8.5783e+000 -8.8440e-003 2.6279e+003 1.4180e+000 4.4628e+001 +# -Range: 0-200 + +HI(g) + HI = + 1.0000 H+ + 1.0000 I- + log_k 9.3944 + -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g) +# Enthalpy of formation: 26.5 kJ/mol + -analytic 5.8250e-003 -8.7146e-003 3.5728e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +He(g) + He = + 1.0000 He + log_k -3.4143 + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -1.3402e+001 4.6358e-003 1.8295e+002 2.8070e+000 9.3373e+004 +# -Range: 0-300 + +Hf(g) + Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O + log_k 290.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) +# Enthalpy of formation: 0 kJ/mol + +Hg(g) + Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ + log_k 19.7290 + -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) +# Enthalpy of formation: 61.38 kJ/mol + -analytic -1.6232e+001 -3.2863e-003 8.9831e+003 2.7505e+000 1.5255e+002 +# -Range: 0-200 + +I2(g) + I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- + log_k -21.4231 + -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g) +# Enthalpy of formation: 62.42 kJ/mol + -analytic -2.0271e+001 -2.1890e-002 -6.0267e+003 1.0339e+001 -1.0233e+002 +# -Range: 0-200 + +K(g) + K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ + log_k 81.5815 + -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g) +# Enthalpy of formation: 89 kJ/mol + -analytic 1.0278e+001 3.0700e-003 2.4729e+004 -5.0763e+000 4.1994e+002 +# -Range: 0-200 + +Kr(g) + Kr = + 1.0000 Kr + log_k -2.6051 + -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -2.1251e+001 4.8308e-003 4.2971e+002 5.3591e+000 2.2304e+005 +# -Range: 0-300 + +Li(g) + Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ + log_k 94.9423 + -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g) +# Enthalpy of formation: 159.3 kJ/mol + -analytic -2.5692e+001 -1.4385e-003 3.0936e+004 6.9899e+000 5.2535e+002 +# -Range: 0-200 + +Mg(g) + Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ + log_k 142.2494 + -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) +# Enthalpy of formation: 147.1 kJ/mol + -analytic -1.3470e+000 -7.7402e-004 4.5992e+004 -4.2207e+000 7.8101e+002 +# -Range: 0-200 + +N2(g) +# N2 +3.0000 H2O = + 1.5000 O2 + 2.0000 NH3 +# log_k -119.6473 +# -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005 +# -Range: 0-300 + N2 = N2 + log_k -3.1864 + -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -7.6452e+000 7.9606e-003 0.0000e+000 0.0000e+000 1.8604e+005 +# -Range: 0-300 +NH3(g) + NH3 = + 1.0000 NH3 + log_k 1.7966 + -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g) +# Enthalpy of formation: -11.021 kcal/mol + -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001 +# -Range: 0-300 + +NO(g) + NO +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO2- + log_k 0.7554 + -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g) +# Enthalpy of formation: 90.241 kJ/mol + -analytic 8.2147e+000 -1.2708e-001 -6.0593e+003 2.0504e+001 -9.4551e+001 +# -Range: 0-300 + +NO2(g) + NO2 +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO3- + log_k 8.3673 + -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g) +# Enthalpy of formation: 33.154 kJ/mol + -analytic 9.4389e+001 -2.7511e-001 -1.6783e+004 2.1127e+001 -2.6191e+002 +# -Range: 0-300 + +Na(g) + Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ + log_k 80.8640 + -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) +# Enthalpy of formation: 107.5 kJ/mol + -analytic -6.0156e+000 2.4712e-003 2.5682e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Ne(g) + Ne = + 1.0000 Ne + log_k -3.3462 + -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -6.5169e+000 6.3991e-003 0.0000e+000 0.0000e+000 1.1271e+005 +# -Range: 0-300 + +O2(g) + O2 = + 1.0000 O2 + log_k -2.8983 + -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 +# -Range: 0-300 + +Pb(g) + Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ + log_k 75.6090 + -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) +# Enthalpy of formation: 195.2 kJ/mol + -analytic 2.5752e+001 2.1307e-003 2.3397e+004 -1.1825e+001 3.9730e+002 +# -Range: 0-200 + +Rb(g) + Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ + log_k 80.4976 + -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g) +# Enthalpy of formation: 80.9 kJ/mol + -analytic 2.6839e+001 5.9775e-003 2.3720e+004 -1.1189e+001 4.0279e+002 +# -Range: 0-200 + +Rn(g) + Rn = + 1.0000 Rn + log_k -2.0451 + -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -3.0258e+001 4.9893e-003 1.4118e+002 8.8798e+000 3.8095e+005 +# -Range: 0-300 + +RuCl3(g) + RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- + log_k 41.5503 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g) +# Enthalpy of formation: 16.84 kJ/mol + +RuO3(g) + RuO3 +1.0000 H2O = + 1.0000 RuO4-- + 2.0000 H+ + log_k 2.3859 + -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g) +# Enthalpy of formation: -70.868 kJ/mol + -analytic 1.1106e+002 1.7191e-002 6.8526e+002 -4.6922e+001 1.1598e+001 +# -Range: 0-200 + +S2(g) + S2 +2.0000 H2O = + 0.5000 SO4-- + 1.5000 HS- + 2.5000 H+ + log_k -7.1449 + -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g) +# Enthalpy of formation: 30.681 kcal/mol + -analytic -1.8815e+002 -7.7069e-002 4.8816e+003 7.5802e+001 7.6228e+001 +# -Range: 0-300 + +SO2(g) + SO2 = SO2 + log_k 0.1700 + -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -2.0205e+001 2.8861e-003 1.4862e+003 5.2958e+000 1.2721e+005 +# -Range: 0-300 + +Si(g) + Si +1.0000 O2 = + 1.0000 SiO2 + log_k 219.9509 + -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g) +# Enthalpy of formation: 450 kJ/mol + -analytic 4.1998e+002 8.0113e-002 5.4468e+004 -1.6433e+002 9.2480e+002 +# -Range: 0-200 + +SiF4(g) + SiF4 +2.0000 H2O = + 1.0000 SiO2 + 4.0000 F- + 4.0000 H+ + log_k -15.1931 + -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g) +# Enthalpy of formation: -1615 kJ/mol + -analytic 3.4941e+002 3.3668e-002 -1.2780e+004 -1.3410e+002 -2.1714e+002 +# -Range: 0-200 + +Sn(g) + Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ + log_k 94.5019 + -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g) +# Enthalpy of formation: 301.2 kJ/mol + -analytic 1.4875e+001 -5.6877e-005 2.9728e+004 -8.1131e+000 5.0482e+002 +# -Range: 0-200 + +Tc2O7(g) + Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- + log_k 21.3593 + -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g) +# Enthalpy of formation: -988.569 kJ/mol + -analytic 7.4140e+001 1.5668e-002 5.6360e+003 -3.0860e+001 9.5682e+001 +# -Range: 0-200 + +Th(g) + Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O + log_k 307.8413 + -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g) +# Enthalpy of formation: 602 kJ/mol + -analytic 1.8496e+001 2.7318e-003 9.8807e+004 -1.7332e+001 1.6779e+003 +# -Range: 0-200 + +Ti(g) + Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 + log_k 224.3510 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) +# Enthalpy of formation: 473 kJ/mol + +TiBr4(g) + TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ + log_k 36.6695 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g) +# Enthalpy of formation: -549.339 kJ/mol + +TiCl4(g) + TiCl4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Cl- + 4.0000 H+ + log_k 28.0518 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g) +# Enthalpy of formation: -763.2 kJ/mol + +TiO(g) + TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + log_k 145.5711 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g) +# Enthalpy of formation: 17.144 kJ/mol + +U(g) + U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 298.3441 + -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g) +# Enthalpy of formation: 533 kJ/mol + -analytic 3.7536e+001 -6.3804e-003 9.2048e+004 -1.8614e+001 1.4363e+003 +# -Range: 0-300 + +U2Cl10(g) + U2Cl10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 Cl- + log_k 82.7621 + -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g) +# Enthalpy of formation: -1967.9 kJ/mol + -analytic -7.5513e+002 -3.0070e-001 4.5824e+004 3.1267e+002 7.1526e+002 +# -Range: 0-300 + +U2Cl8(g) + U2Cl8 = + 2.0000 U++++ + 8.0000 Cl- + log_k 82.4059 + -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g) +# Enthalpy of formation: -1749.6 kJ/mol + -analytic -7.4441e+002 -2.6943e-001 5.4358e+004 2.9287e+002 8.4843e+002 +# -Range: 0-300 + +U2F10(g) + U2F10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 F- + log_k -12.2888 + -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g) +# Enthalpy of formation: -4021 kJ/mol + -analytic -9.1542e+002 -3.2040e-001 3.1047e+004 3.6143e+002 4.8473e+002 +# -Range: 0-300 + +UBr(g) + UBr +1.0000 O2 = + 1.0000 Br- + 1.0000 UO2+ + log_k 224.8412 + -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g) +# Enthalpy of formation: 247 kJ/mol + -analytic -3.1193e+002 -6.3059e-002 8.7633e+004 1.1032e+002 -1.0104e+006 +# -Range: 0-300 + +UBr2(g) + UBr2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Br- + log_k 192.6278 + -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g) +# Enthalpy of formation: -31 kJ/mol + -analytic -1.2277e+002 -6.4613e-002 6.4196e+004 4.8209e+001 1.0018e+003 +# -Range: 0-300 + +UBr3(g) + UBr3 = + 1.0000 U+++ + 3.0000 Br- + log_k 67.8918 + -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g) +# Enthalpy of formation: -364 kJ/mol + -analytic -2.5784e+002 -9.7583e-002 3.0225e+004 1.0240e+002 4.7171e+002 +# -Range: 0-300 + +UBr4(g) + UBr4 = + 1.0000 U++++ + 4.0000 Br- + log_k 54.2926 + -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g) +# Enthalpy of formation: -610.1 kJ/mol + -analytic -3.5205e+002 -1.2867e-001 3.0898e+004 1.3781e+002 4.8223e+002 +# -Range: 0-300 + +UBr5(g) + UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- + log_k 61.4272 + -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g) +# Enthalpy of formation: -637.745 kJ/mol + -analytic -3.4693e+002 -1.4298e-001 2.8151e+004 1.4406e+002 4.3938e+002 +# -Range: 0-300 + +UCl(g) + UCl +1.0000 O2 = + 1.0000 Cl- + 1.0000 UO2+ + log_k 221.7887 + -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g) +# Enthalpy of formation: 188.2 kJ/mol + -analytic -4.1941e+001 -2.7879e-002 7.0800e+004 1.3954e+001 1.1048e+003 +# -Range: 0-300 + +UCl2(g) + UCl2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Cl- + log_k 183.7912 + -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g) +# Enthalpy of formation: -163 kJ/mol + -analytic -1.3677e+002 -6.7829e-002 6.2413e+004 5.3100e+001 9.7394e+002 +# -Range: 0-300 + +UCl3(g) + UCl3 = + 1.0000 U+++ + 3.0000 Cl- + log_k 58.6335 + -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g) +# Enthalpy of formation: -537.1 kJ/mol + -analytic -2.7942e+002 -1.0243e-001 2.8859e+004 1.0982e+002 4.5040e+002 +# -Range: 0-300 + +UCl4(g) + UCl4 = + 1.0000 U++++ + 4.0000 Cl- + log_k 46.3988 + -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g) +# Enthalpy of formation: -818.1 kJ/mol + -analytic -3.7971e+002 -1.3504e-001 3.0243e+004 1.4746e+002 4.7202e+002 +# -Range: 0-300 + +UCl5(g) + UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- + log_k 54.5311 + -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g) +# Enthalpy of formation: -882.5 kJ/mol + -analytic -3.8234e+002 -1.5109e-001 2.8170e+004 1.5654e+002 4.3968e+002 +# -Range: 0-300 + +UCl6(g) + UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- + log_k 63.4791 + -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g) +# Enthalpy of formation: -987.5 kJ/mol + -analytic -4.7128e+002 -1.9133e-001 3.2528e+004 1.9503e+002 5.0771e+002 +# -Range: 0-300 + +UF(g) + UF +1.0000 O2 = + 1.0000 F- + 1.0000 UO2+ + log_k 206.2684 + -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g) +# Enthalpy of formation: -52 kJ/mol + -analytic -6.1248e+001 -3.0360e-002 6.7619e+004 2.0095e+001 1.0551e+003 +# -Range: 0-300 + +UF2(g) + UF2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 F- + log_k 172.3563 + -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g) +# Enthalpy of formation: -530 kJ/mol + -analytic -4.3462e+002 -1.0881e-001 7.6778e+004 1.5835e+002 -8.8536e+005 +# -Range: 0-300 + +UF3(g) + UF3 = + 1.0000 U+++ + 3.0000 F- + log_k 47.2334 + -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g) +# Enthalpy of formation: -1054.2 kJ/mol + -analytic -3.3058e+002 -1.0866e-001 2.9694e+004 1.2551e+002 4.6344e+002 +# -Range: 0-300 + +UF4(g) + UF4 = + 1.0000 U++++ + 4.0000 F- + log_k 14.5980 + -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) +# Enthalpy of formation: -1601.2 kJ/mol + -analytic -4.4692e+002 -1.4314e-001 2.6427e+004 1.6791e+002 4.1250e+002 +# -Range: 0-300 + +UF5(g) + UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- + log_k 6.3801 + -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g) +# Enthalpy of formation: -1910 kJ/mol + -analytic -4.6981e+002 -1.6177e-001 2.0986e+004 1.8345e+002 3.2760e+002 +# -Range: 0-300 + +UF6(g) + UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- + log_k 18.2536 + -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g) +# Enthalpy of formation: -2148.6 kJ/mol + -analytic -5.7661e+002 -2.0409e-001 2.7680e+004 2.2743e+002 4.3209e+002 +# -Range: 0-300 + +UI(g) + UI +1.0000 O2 = + 1.0000 I- + 1.0000 UO2+ + log_k 230.8161 + -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g) +# Enthalpy of formation: 341 kJ/mol + -analytic -3.5819e+001 -2.6631e-002 7.2899e+004 1.2133e+001 1.1375e+003 +# -Range: 0-300 + +UI2(g) + UI2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 I- + log_k 194.5395 + -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g) +# Enthalpy of formation: 100 kJ/mol + -analytic -3.3543e+002 -9.5116e-002 7.6218e+004 1.2543e+002 -6.8683e+005 +# -Range: 0-300 + +UI3(g) + UI3 = + 1.0000 U+++ + 3.0000 I- + log_k 75.6033 + -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g) +# Enthalpy of formation: -140 kJ/mol + -analytic -2.6095e+002 -9.8782e-002 3.1972e+004 1.0456e+002 4.9897e+002 +# -Range: 0-300 + +UI4(g) + UI4 = + 1.0000 U++++ + 4.0000 I- + log_k 64.3272 + -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g) +# Enthalpy of formation: -308.8 kJ/mol + -analytic -3.5645e+002 -1.3022e-001 3.3347e+004 1.4051e+002 5.2046e+002 +# -Range: 0-300 + +UO(g) + UO +2.0000 H+ +1.0000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 211.6585 + -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g) +# Enthalpy of formation: 30.5 kJ/mol + -analytic -1.8007e+002 -3.1985e-002 7.8469e+004 5.8892e+001 -6.8071e+005 +# -Range: 0-300 + +UO2(g) + UO2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 125.6027 + -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g) +# Enthalpy of formation: -477.8 kJ/mol + -analytic -5.2789e+000 -3.5754e-003 4.2074e+004 -3.7117e+000 6.5653e+002 +# -Range: 0-300 + +UO2Cl2(g) + UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- + log_k 47.9630 + -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) +# Enthalpy of formation: -971.6 kJ/mol + -analytic -1.8035e+002 -6.5574e-002 2.3064e+004 6.8894e+001 3.5994e+002 +# -Range: 0-300 + +UO2F2(g) + UO2F2 = + 1.0000 UO2++ + 2.0000 F- + log_k 34.6675 + -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g) +# Enthalpy of formation: -1352.5 kJ/mol + -analytic -2.1498e+002 -6.9882e-002 2.1774e+004 7.9780e+001 3.3983e+002 +# -Range: 0-300 + +UO3(g) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 70.9480 + -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) +# Enthalpy of formation: -799.2 kJ/mol + -analytic -3.2820e+001 -2.6807e-003 2.6914e+004 5.7767e+000 4.1997e+002 +# -Range: 0-300 + +UOF4(g) + UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- + log_k 24.2848 + -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g) +# Enthalpy of formation: -1762 kJ/mol + -analytic -3.9592e+002 -1.3699e-001 2.4127e+004 1.5359e+002 3.7660e+002 +# -Range: 0-300 + +Xe(g) + Xe = + 1.0000 Xe + log_k -2.3640 + -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -2.0636e+001 5.1389e-003 2.0490e+002 5.1913e+000 2.8556e+005 +# -Range: 0-300 + +Zn(g) + Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ + log_k 85.4140 + -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) +# Enthalpy of formation: 130.4 kJ/mol + -analytic -1.0898e+001 -3.9871e-003 2.9068e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Zr(g) + Zr +4.0000 H+ +1.0000 O2 = + 1.0000 Zr++++ + 2.0000 H2O + log_k 277.1324 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g) +# Enthalpy of formation: 608.948 kJ/mol + +ZrF4(g) + ZrF4 = + 1.0000 Zr++++ + 4.0000 F- + log_k 142.9515 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g) +# Enthalpy of formation: -858.24 kJ/mol + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + log_k 0.0 + + Na+ + X- = NaX + log_k 0.0 + -llnl_gamma 4.0 + + K+ + X- = KX + log_k 0.7 + -llnl_gamma 3.0 + delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + log_k -0.08 + -llnl_gamma 6.0 + delta_h 1.4 # Merriam & Thomas, 1956 + + NH4+ + X- = NH4X + log_k 0.6 + -llnl_gamma 2.5 + delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2X- = CaX2 + log_k 0.8 + -llnl_gamma 6.0 + delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2X- = MgX2 + log_k 0.6 + -llnl_gamma 8.0 + delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2X- = SrX2 + log_k 0.91 + -llnl_gamma 5.0 + delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2X- = BaX2 + log_k 0.91 + -llnl_gamma 5.0 + delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2X- = MnX2 + log_k 0.52 + -llnl_gamma 6.0 + + Fe+2 + 2X- = FeX2 + log_k 0.44 + -llnl_gamma 6.0 + + Cu+2 + 2X- = CuX2 + log_k 0.6 + -llnl_gamma 6.0 + + Zn+2 + 2X- = ZnX2 + log_k 0.8 + -llnl_gamma 6.0 + + Cd+2 + 2X- = CdX2 + log_k 0.8 + -llnl_gamma 5.0 + + Pb+2 + 2X- = PbX2 + log_k 1.05 + -llnl_gamma 4.5 + + Al+3 + 3X- = AlX3 + log_k 0.41 + -llnl_gamma 9.0 + + AlOH+2 + 2X- = AlOHX2 + log_k 0.89 + -llnl_gamma 4.5 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + log_k 0.0 + + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + log_k 0.0 + + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 # = -pKa2,int + +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + log_k -17.60 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + log_k -3.5 # table 10.5 +# Iron + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + log_k 0.7 # LFER using table 10.5 + + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + log_k -2.5 # LFER using table 10.5 + +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + log_k 31.29 + + Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O + log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for HFO +# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L +# +# Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O +# log_k 12.56 +# +# Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O +# log_k 20.62 + +# 9/19/96 +# Added analytical expression for H2S, NH3, KSO4. +# Added species CaHSO4+. +# Added delta H for Goethite. + +RATES + +########### +#K-feldspar +########### +# +# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# chemical weathering: Lund University Press, Lund, 246 p. +# +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.16 # 10% K-fsp, 0.1 mm cubes +# -m 1.94 +# -parms 1.36e4 0.1 + +K-feldspar + -start + 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s + 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) + 3 rem parm(2) = corrects for field rate relative to lab rate + 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3134 * dif_temp + 30 pk_w = 15.3 + 1838 * dif_temp + 40 pk_OH = 14.2 + 3134 * dif_temp + 50 pk_CO2 = 14.6 + 1677 * dif_temp + #60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 + 80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time + 81 rem decrease rate on precipitation + 90 if SR("K-feldspar") > 1 then moles = moles * 0.1 + 100 save moles + -end + +########### +#Albite +########### +# +# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# chemical weathering: Lund University Press, Lund, 246 p. +# +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.43 # 2% Albite, 0.1 mm cubes +# -parms 2.72e3 0.1 + +Albite + -start + 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s + 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) + 3 rem parm(2) = corrects for field rate relative to lab rate + 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3359 * dif_temp + 30 pk_w = 14.8 + 2648 * dif_temp + 40 pk_OH = 13.7 + 3359 * dif_temp + #41 rem ^12.9 in Sverdrup, but larger than for oligoclase... + 50 pk_CO2 = 14.0 + 1677 * dif_temp + #60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 + 80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time + 81 rem decrease rate on precipitation + 90 if SR("Albite") > 1 then moles = moles * 0.1 + 100 save moles + -end + +######## +#Calcite +######## +# +# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, +# American Journal of Science, v. 278, p. 179-216. +# +# Example of KINETICS data block for calcite rate: +# +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 5.0 0.6 +Calcite + -start + 1 rem Modified from Plummer and others, 1978 + 2 rem parm(1) = A/V, 1/m parm(2) = exponent for m/m0 + + 10 si_cc = si("Calcite") + 20 if (m <= 0 and si_cc < 0) then goto 200 + 30 k1 = 10^(0.198 - 444.0 / (273.16 + tc) ) + 40 k2 = 10^(2.84 - 2177.0 / (273.16 + tc) ) + 50 if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) ) + 60 if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) ) + 70 t = 1 + 80 if m0 > 0 then t = m/m0 + 90 if t = 0 then t = 1 + 100 moles = parm(1) * (t)^parm(2) + 110 moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O")) + 120 moles = moles * (1 - 10^(2/3*si_cc)) + 130 moles = moles * time + 140 if (moles > m) then moles = m + 150 if (moles >= 0) then goto 200 + 160 temp = tot("Ca") + 170 mc = tot("C(4)") + 180 if mc < temp then temp = mc + 190 if -moles > temp then moles = -temp + 200 save moles + -end + +####### +#Pyrite +####### +# +# Williamson, M.A. and Rimstidt, J.D., 1994, +# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454. +# +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 2.0 0.67 .5 -0.11 +Pyrite + -start + 1 rem Williamson and Rimstidt, 1994 + 2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) + 3 rem parm(3) = exp for O2 parm(4) = exp for H+ + + 10 if (m <= 0) then goto 200 + 20 if (si("Pyrite") >= 0) then goto 200 + 20 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) + 30 moles = 10^rate * time + 40 if (moles > m) then moles = m + 200 save moles + -end + +########## +#Organic_C +########## +# +# Example of KINETICS data block for Organic_C rate: +# KINETICS 1 +# Organic_C +# -tol 1e-8 +# # m in mol/kgw +# -m0 5e-3 +# -m 5e-3 +Organic_C + -start + 1 rem Additive Monod kinetics + 2 rem Electron acceptors: O2, NO3, and SO4 + + 10 if (m <= 0) then goto 200 + 20 mO2 = mol("O2") + 30 mNO3 = tot("N(5)") + 40 mSO4 = tot("S(6)") + 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) + 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) + 70 moles = rate * m * (m/m0) * time + 80 if (moles > m) then moles = m + 200 save moles + -end + +########### +#Pyrolusite +########### +# +# Postma, D. and Appelo, C.A.J., 2000, GCA 64, in press +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +Pyrolusite + -start + 5 if (m <= 0.0) then goto 200 + 7 sr_pl = sr("Pyrolusite") + 9 if abs(1 - sr_pl) < 0.1 then goto 200 + 10 if (sr_pl > 1.0) then goto 100 + #20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells) + #22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5 + 30 Fe_t = tot("Fe(2)") + 32 if Fe_t < 1.e-8 then goto 200 + 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) + 50 if moles > Fe_t / 2 then moles = Fe_t / 2 + 70 if moles > m then moles = m + 90 goto 200 + 100 Mn_t = tot("Mn") + 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time + 120 if moles <= -Mn_t then moles = -Mn_t + 200 save moles + -end +END diff --git a/llnl.dat b/llnl.dat new file mode 100644 index 00000000..700ed0b8 --- /dev/null +++ b/llnl.dat @@ -0,0 +1,19234 @@ +# $Id$ +#Data are from 'thermo.com.V8.R6.230' prepared by Jim Johnson at +#Lawrence Livermore National Laboratory, in Geochemist's Workbench +#format. Converted to Phreeqc format by Greg Anderson with help from +#David Parkhurst. A few organic species have been omitted. + +#Delta H of reaction calculated from Delta H of formations given in +#thermo.com.V8.R6.230 (8 Mar 2000). + +#Note that species have various valid temperature ranges, noted in +#the Range parameter. However, Phreeqc at present makes no use of +#this parameter, so it is the user's responsibility to remain in the +#valid temperature range for all the data used. + +#This version is relatively untested. Kindly send comments or +#corrections to Greg Anderson at greg@geology.utoronto.ca. + +LLNL_AQUEOUS_MODEL_PARAMETERS +-temperatures + 0.0100 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 +#debye huckel a (adh) +-dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) +-dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +-bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0.0000 +#cco2 (coefficients for the Drummond (1981) polynomial) +-co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 +NAMED_EXPRESSIONS +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# + Log_K_O2 + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 +# Enthalpy of formation: -2.9 kcal/mol + -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 +# Range: 0-300 + + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw + +Acetate HAcetate 0.0 Acetate 59. +Ag Ag+ 0.0 Ag 107.8682 +Ag(1) Ag+ 0 Ag +Ag(2) Ag+2 0 Ag +Al Al+3 0.0 Al 26.9815 +Alkalinity HCO3- 1.0 Ca0.5(CO3)0.5 50.05 +Am Am+3 0.0 Am 243.0000 +Am(+2) Am+2 0.0 Am +Am(+3) Am+3 0.0 Am +Am(+4) Am+4 0.0 Am +Am(+5) AmO2+ 0.0 Am +Am(+6) AmO2+2 0.0 Am +Ar Ar 0.0 Ar 39.948 +As H2AsO4- 0.0 As 74.9216 +As(-3) AsH3 0.0 As +As(+3) H2AsO3- 0.0 As +As(+5) H2AsO4- 0.0 As +Au Au+ 0.0 Au 196.9665 +Au(+1) Au+ 0.0 Au +Au(+3) Au+3 0.0 Au +#B H3BO3 0.0 B 10.811 +B B(OH)3 0.0 B 10.811 +B(3) B(OH)3 0 B +B(-5) BH4- 0 B +Ba Ba+2 0.0 Ba 137.3270 +Be Be+2 0.0 Be 9.0122 +Br Br- 0.0 Br 79.904 +Br(-03) Br3- 0 Br +Br(-1) Br- 0 Br +Br(0) Br2 0 Br +Br(1) BrO- 0 Br +Br(5) BrO3- 0 Br +Br(7) BrO4- 0 Br +C(-4) CH4 0.0 CH4 +C(-3) C2H6 0.0 C2H6 +C(-2) C2H4 0.0 C2H4 +C HCO3- 1.0 HCO3 12.0110 +C(+2) CO 0 C +C(+4) HCO3- 1.0 HCO3 +Ca Ca+2 0.0 Ca 40.078 +Cyanide Cyanide- 1.0 CN 26. +Cd Cd+2 0.0 Cd 112.411 +Ce Ce+3 0.0 Ce 140.115 +Ce(+2) Ce+2 0.0 Ce +Ce(+3) Ce+3 0.0 Ce +Ce(+4) Ce+4 0.0 Ce +Cl Cl- 0.0 Cl 35.4527 +Cl(-1) Cl- 0 Cl +Cl(1) ClO- 0 Cl +Cl(3) ClO2- 0 Cl +Cl(5) ClO3- 0 Cl +Cl(7) ClO4- 0 Cl +Co Co+2 0.0 Co 58.9332 +Co(+2) Co+2 0.0 Co +Co(+3) Co+3 0.0 Co +Cr CrO4-2 0.0 CrO4-2 51.9961 +Cr(+2) Cr+2 0.0 Cr +Cr(+3) Cr+3 0.0 Cr +Cr(+5) CrO4-3 0.0 Cr +Cr(+6) CrO4-2 0.0 Cr +Cs Cs+ 0.0 Cs 132.9054 +Cu Cu+2 0.0 Cu 63.546 +Cu(+1) Cu+1 0.0 Cu +Cu(+2) Cu+2 0.0 Cu +Dy Dy+3 0.0 Dy 162.50 +Dy(+2) Dy+2 0.0 Dy +Dy(+3) Dy+3 0.0 Dy +E e- 0.0 0.0 0.0 +Er Er+3 0.0 Er 167.26 +Er(+2) Er+2 0.0 Er +Er(+3) Er+3 0.0 Er +Ethylene Ethylene 0.0 Ethylene 28.0536 +Eu Eu+3 0.0 Eu 151.965 +Eu(+2) Eu+2 0.0 Eu +Eu(+3) Eu+3 0.0 Eu +F F- 0.0 F 18.9984 +Fe Fe+2 0.0 Fe 55.847 +Fe(+2) Fe+2 0.0 Fe +Fe(+3) Fe+3 -2.0 Fe +Ga Ga+3 0.0 Ga 69.723 +Gd Gd+3 0.0 Gd 157.25 +Gd(+2) Gd+2 0.0 Gd +Gd(+3) Gd+3 0.0 Gd +H H+ -1. H 1.0079 +H(0) H2 0.0 H +H(+1) H+ -1. 0.0 +He He 0.0 He 4.0026 +He(0) He 0.0 He +Hf Hf+4 0.0 Hf 178.49 +Hg Hg+2 0.0 Hg 200.59 +Hg(+1) Hg2+2 0.0 Hg +Hg(+2) Hg+2 0.0 Hg +Ho Ho+3 0.0 Ho 164.9303 +Ho(+2) Ho+2 0.0 Ho +Ho(+3) Ho+3 0.0 Ho +I I- 0.0 I 126.9045 +I(-03) I3- 0 I +I(-1) I- 0.0 I +I(+1) IO- 0.0 I +I(+5) IO3- 0.0 I +I(+7) IO4- 0.0 I +In In+3 0.0 In 114.82 +K K+ 0.0 K 39.0983 +Kr Kr 0.0 Kr 83.80 +Kr(0) Kr 0.0 Kr +La La+3 0.0 La 138.9055 +La(2) La+2 0 La +La(3) La+3 0 La +Li Li+ 0.0 Li 6.9410 +Lu Lu+3 0.0 Lu 174.967 +Mg Mg+2 0.0 Mg 24.305 +Mn Mn+2 0.0 Mn 54.938 +Mn(+2) Mn+2 0.0 Mn +Mn(+3) Mn+3 0.0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0.0 Mo 95.94 +N NH3 1.0 N 14.0067 +N(-3) NH3 1.0 N +N(-03) N3- 0.0 N +N(0) N2 0.0 N +N(+3) NO2- 0.0 N +N(+5) NO3- 0.0 N +Na Na+ 0.0 Na 22.9898 +Nd Nd+3 0.0 Nd 144.24 +Nd(+2) Nd+2 0.0 Nd +Nd(+3) Nd+3 0.0 Nd +Ne Ne 0.0 Ne 20.1797 +#Ne(0) Ne 0.0 Ne +Ni Ni+2 0.0 Ni 58.69 +Np Np+4 0.0 Np 237.048 +Np(+3) Np+3 0.0 Np +Np(+4) Np+4 0.0 Np +Np(+5) NpO2+ 0.0 Np +Np(+6) NpO2+2 0.0 Np +O H2O 0.0 O 15.994 +O(-2) H2O 0.0 0.0 +O(0) O2 0.0 O +O_phthalate O_phthalate-2 0 1 1 +P HPO4-2 2.0 P 30.9738 +P(-3) PH4+ 0 P +P(5) HPO4-2 2.0 P +Pb Pb+2 0.0 Pb 207.20 +Pb(+2) Pb+2 0.0 Pb +Pb(+4) Pb+4 0.0 Pb +Pd Pd+2 0.0 Pd 106.42 +Pm Pm+3 0.0 Pm 147.00 +Pm(+2) Pm+2 0.0 Pm +Pm(+3) Pm+3 0.0 Pm +Pr Pr+3 0.0 Pr 140.9076 +Pr(+2) Pr+2 0.0 Pr +Pr(+3) Pr+3 0.0 Pr +Pu Pu+4 0.0 Pu 244.00 +Pu(+3) Pu+3 0.0 Pu +Pu(+4) Pu+4 0.0 Pu +Pu(+5) PuO2+ 0.0 Pu +Pu(+6) PuO2+2 0.0 Pu +Ra Ra+2 0.0 Ra 226.025 +Rb Rb+ 0.0 Rb 85.4678 +Re ReO4- 0.0 Re 186.207 +Rn Rn 0.0 Rn 222.00 +Ru RuO4-2 0.0 Ru 101.07 +Ru(+2) Ru+2 0.0 Ru +Ru(+3) Ru+3 0.0 Ru +Ru(+4) Ru(OH)2+2 0.0 Ru +Ru(+6) RuO4-2 0.0 Ru +Ru(+7) RuO4- 0.0 Ru +Ru(+8) RuO4 0.0 Ru +S SO4-2 0.0 SO4 32.066 +S(-2) HS- 1.0 S +S(+2) S2O3-2 0.0 S +S(+3) S2O4-2 0.0 S +S(+4) SO3-2 0.0 S +S(+5) S2O5-2 0.0 S +S(+6) SO4-2 0.0 SO4 +S(+7) S2O8-2 0.0 S +S(+8) HSO5- 0.0 S +Sb Sb(OH)3 0.0 Sb 121.75 +Sc Sc+3 0.0 Sc 44.9559 +Se SeO3-2 0.0 Se 78.96 +Se(-2) HSe- 0.0 Se +Se(+4) SeO3-2 0.0 Se +Se(+6) SeO4-2 0.0 Se +Si SiO2 0.0 SiO2 28.0855 +Sm Sm+3 0.0 Sm 150.36 +Sm(+2) Sm+2 0.0 Sm +Sm(+3) Sm+3 0.0 Sm +Sn Sn+2 0.0 Sn 118.71 +Sn(+2) Sn+2 0.0 Sn +Sn(+4) Sn+4 0.0 Sn +Sr Sr+2 0.0 Sr 87.62 +Tb Tb+3 0.0 Tb 158.9253 +Tb(+2) Tb+2 0.0 Tb +Tb(+3) Tb+3 0.0 Tb +Tc TcO4- 0.0 Tc 98.00 +Tc(+3) Tc+3 0.0 Tc +Tc(+4) TcO+2 0.0 Tc +Tc(+5) TcO4-3 0.0 Tc +Tc(+6) TcO4-2 0.0 Tc +Tc(+7) TcO4- 0.0 Tc +Thiocyanate Thiocyanate- 0.0 SCN 58. +Th Th+4 0.0 Th 232.0381 +Ti Ti(OH)4 0.0 Ti 47.88 +Tl Tl+ 0.0 Tl 204.3833 +Tl(+1) Tl+ 0.0 Tl +Tl(+3) Tl+3 0.0 Tl +Tm Tm+3 0.0 Tm 168.9342 +Tm(+2) Tm+2 0.0 Tm +Tm(+3) Tm+3 0.0 Tm +U UO2+2 0.0 U 238.0289 +U(+3) U+3 0.0 U +U(+4) U+4 0.0 U +U(+5) UO2+ 0.0 U +U(+6) UO2+2 0.0 U +V VO+2 0.0 V 50.9415 +V(+3) V+3 0.0 V +V(+4) VO+2 0.0 V +V(+5) VO2+ 0.0 V +W WO4-2 0.0 W 183.85 +Xe Xe 0.0 Xe 131.29 +Xe(0) Xe 0.0 Xe +Y Y+3 0.0 Y 88.9059 +Yb Yb+3 0.0 Yb 173.04 +Yb(+2) Yb+2 0.0 Yb +Yb(+3) Yb+3 0.0 Yb +Zn Zn+2 0.0 Zn 65.39 +Zr Zr(OH)2+2 0.0 Zr 91.224 + +SOLUTION_SPECIES + +HAcetate = HAcetate + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate +# Enthalpy of formation: -116.1 kcal/mol +Ag+ = Ag+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+ +# Enthalpy of formation: 25.275 kcal/mol +Al+3 = Al+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3 +# Enthalpy of formation: -128.681 kcal/mol +Am+3 = Am+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3 +# Enthalpy of formation: -616.7 kJ/mol +Ar = Ar + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar +# Enthalpy of formation: -2.87 kcal/mol +Au+ = Au+ + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+ +# Enthalpy of formation: 47.58 kcal/mol +B(OH)3 = B(OH)3 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3 +# Enthalpy of formation: -256.82 kcal/mol +Ba+2 = Ba+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 +# Enthalpy of formation: -128.5 kcal/mol +Be+2 = Be+2 + -llnl_gamma 8.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2 +# Enthalpy of formation: -91.5 kcal/mol +Br- = Br- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br- +# Enthalpy of formation: -29.04 kcal/mol +Ca+2 = Ca+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2 +# Enthalpy of formation: -129.8 kcal/mol +Cd+2 = Cd+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 +# Enthalpy of formation: -18.14 kcal/mol +Ce+3 = Ce+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 +# Enthalpy of formation: -167.4 kcal/mol +Cl- = Cl- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl- +# Enthalpy of formation: -39.933 kcal/mol +Co+2 = Co+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2 +# Enthalpy of formation: -13.9 kcal/mol +CrO4-2 = CrO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2 +# Enthalpy of formation: -210.6 kcal/mol +Cs+ = Cs+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+ +# Enthalpy of formation: -61.67 kcal/mol +Cu+2 = Cu+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2 +# Enthalpy of formation: 15.7 kcal/mol +Dy+3 = Dy+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3 +# Enthalpy of formation: -166.5 kcal/mol +e- = e- + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction e- +# Enthalpy of formation: -0 kJ/mol +Er+3 = Er+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3 +# Enthalpy of formation: -168.5 kcal/mol +Ethylene = Ethylene + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene +# Enthalpy of formation: 8.57 kcal/mol +Eu+3 = Eu+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3 +# Enthalpy of formation: -144.7 kcal/mol +F- = F- + -llnl_gamma 3.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction F- +# Enthalpy of formation: -80.15 kcal/mol +Fe+2 = Fe+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2 +# Enthalpy of formation: -22.05 kcal/mol +Ga+3 = Ga+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3 +# Enthalpy of formation: -50.6 kcal/mol +Gd+3 = Gd+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3 +# Enthalpy of formation: -164.2 kcal/mol +H+ = H+ + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ +# Enthalpy of formation: -0 kJ/mol +He = He + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction He +# Enthalpy of formation: -0.15 kcal/mol +H2AsO4- = H2AsO4- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4- +# Enthalpy of formation: -217.39 kcal/mol +HCO3- = HCO3- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3- +# Enthalpy of formation: -164.898 kcal/mol +HPO4-2 = HPO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2 +# Enthalpy of formation: -308.815 kcal/mol +Hf+4 = Hf+4 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4 +# Enthalpy of formation: -0 kcal/mol +Hg+2 = Hg+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2 +# Enthalpy of formation: 40.67 kcal/mol +Ho+3 = Ho+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3 +# Enthalpy of formation: -169 kcal/mol +I- = I- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction I- +# Enthalpy of formation: -13.6 kcal/mol +In+3 = In+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3 +# Enthalpy of formation: -25 kcal/mol +K+ = K+ + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+ +# Enthalpy of formation: -60.27 kcal/mol +Kr = Kr + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr +# Enthalpy of formation: -3.65 kcal/mol +La+3 = La+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3 +# Enthalpy of formation: -169.6 kcal/mol +Li+ = Li+ + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+ +# Enthalpy of formation: -66.552 kcal/mol +Lu+3 = Lu+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3 +# Enthalpy of formation: -167.9 kcal/mol +Mg+2 = Mg+2 + -llnl_gamma 8.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2 +# Enthalpy of formation: -111.367 kcal/mol +Mn+2 = Mn+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2 +# Enthalpy of formation: -52.724 kcal/mol +MoO4-2 = MoO4-2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2 +# Enthalpy of formation: -238.5 kcal/mol +NH3 = NH3 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3 +# Enthalpy of formation: -19.44 kcal/mol +Na+ = Na+ + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+ +# Enthalpy of formation: -57.433 kcal/mol +Nd+3 = Nd+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3 +# Enthalpy of formation: -166.5 kcal/mol +Ne = Ne + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne +# Enthalpy of formation: -0.87 kcal/mol +Ni+2 = Ni+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2 +# Enthalpy of formation: -12.9 kcal/mol +Np+4 = Np+4 + -llnl_gamma 5.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4 +# Enthalpy of formation: -556.001 kJ/mol +H2O = H2O + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O +# Enthalpy of formation: -68.317 kcal/mol +O_phthalate-2 = O_phthalate-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2 +# Enthalpy of formation: -0 kcal/mol +Pb+2 = Pb+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 +# Enthalpy of formation: 0.22 kcal/mol +Pd+2 = Pd+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2 +# Enthalpy of formation: 42.08 kcal/mol +Pm+3 = Pm+3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3 +# Enthalpy of formation: -688 kJ/mol +Pr+3 = Pr+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3 +# Enthalpy of formation: -168.8 kcal/mol +Pu+4 = Pu+4 + -llnl_gamma 5.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4 +# Enthalpy of formation: -535.893 kJ/mol +Ra+2 = Ra+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2 +# Enthalpy of formation: -126.1 kcal/mol +Rb+ = Rb+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+ +# Enthalpy of formation: -60.02 kcal/mol +ReO4- = ReO4- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4- +# Enthalpy of formation: -188.2 kcal/mol +Rn = Rn + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn +# Enthalpy of formation: -5 kcal/mol +RuO4-2 = RuO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2 +# Enthalpy of formation: -457.075 kJ/mol +SO4-2 = SO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2 +# Enthalpy of formation: -217.4 kcal/mol +Sb(OH)3 = Sb(OH)3 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3 +# Enthalpy of formation: -773.789 kJ/mol +Sc+3 = Sc+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3 +# Enthalpy of formation: -146.8 kcal/mol +SeO3-2 = SeO3-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2 +# Enthalpy of formation: -121.7 kcal/mol +SiO2 = SiO2 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2 +# Enthalpy of formation: -209.775 kcal/mol +Sm+3 = Sm+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3 +# Enthalpy of formation: -165.2 kcal/mol +Sn+2 = Sn+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2 +# Enthalpy of formation: -2.1 kcal/mol +Sr+2 = Sr+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 +# Enthalpy of formation: -131.67 kcal/mol +Tb+3 = Tb+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3 +# Enthalpy of formation: -166.9 kcal/mol +TcO4- = TcO4- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4- +# Enthalpy of formation: -716.269 kJ/mol +Th+4 = Th+4 + -llnl_gamma 11.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4 +# Enthalpy of formation: -183.8 kcal/mol +Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4 +# Enthalpy of formation: -0 kcal/mol +Tl+ = Tl+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+ +# Enthalpy of formation: 1.28 kcal/mol +Tm+3 = Tm+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3 +# Enthalpy of formation: -168.5 kcal/mol +UO2+2 = UO2+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2 +# Enthalpy of formation: -1019 kJ/mol +VO+2 = VO+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2 +# Enthalpy of formation: -116.3 kcal/mol +WO4-2 = WO4-2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2 +# Enthalpy of formation: -257.1 kcal/mol +Xe = Xe + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe +# Enthalpy of formation: -4.51 kcal/mol +Y+3 = Y+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3 +# Enthalpy of formation: -170.9 kcal/mol +Yb+3 = Yb+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3 +# Enthalpy of formation: -160.3 kcal/mol +Zn+2 = Zn+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2 +# Enthalpy of formation: -36.66 kcal/mol +Zr(OH)2+2 = Zr(OH)2+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 +# Enthalpy of formation: -260.717 kcal/mol + +2H2O = O2 + 4H+ + 4e- + -CO2_llnl_gamma + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 +# Enthalpy of formation: -2.9 kcal/mol + -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 +# Range: 0-300 + + 1.0000 SO4-- + 1.0000 H+ = HS- +2.0000 O2 + -llnl_gamma 3.5 + log_k -138.3169 + -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS- +# Enthalpy of formation: -3.85 kcal/mol + -analytic 2.6251e+001 3.9525e-002 -4.5443e+004 -1.1107e+001 3.1843e+005 +# -Range: 0-300 + + .5000 O2 + 2.0000 HS- = S2-- + H2O +#2 HS- = S2-- +2 H+ + 2e- + -llnl_gamma 4.0 + log_k 33.2673 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.21730E+02 -0.12307E-02 0.10098E+05 -0.88813E+01 0.15757E+03 + -mass_balance S(-2)2 +# -Range: 0-300 +# -add_logk Log_K_O2 0.5 + +2.0000 H+ + 2.0000 SO3-- = S2O3-- + O2 + H2O + -llnl_gamma 4.0 + log_k -40.2906 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.77679E+02 0.65761E-01 -0.15438E+05 -0.34651E+02 -0.24092E+03 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Ag+ + 0.2500 O2 = Ag++ +0.5000 H2O + -llnl_gamma 4.5 + log_k -12.1244 + -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2 +# Enthalpy of formation: 64.2 kcal/mol + -analytic -4.7312e+001 -1.5239e-002 -4.1954e+002 1.6622e+001 -6.5328e+000 +# -Range: 0-300 + + 1.0000 Am+++ + 0.5000 H2O = Am++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -60.3792 + -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2 +# Enthalpy of formation: -354.633 kJ/mol + -analytic 1.4922e+001 3.5993e-003 -2.0987e+004 -2.4146e+000 -3.2749e+002 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Am+++ + 0.2500 O2 = Am++++ +0.5000 H2O + -llnl_gamma 5.5 + log_k -22.7073 + -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4 +# Enthalpy of formation: -406 kJ/mol + -analytic -1.7460e+001 -2.2336e-003 -3.5139e+003 2.9102e+000 -5.4826e+001 +# -Range: 0-300 + + 1.0000 H2O + 1.0000 Am+++ + 0.5000 O2 = AmO2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.384 + -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ +# Enthalpy of formation: -804.26 kJ/mol + -analytic 1.4110e+001 6.9728e-003 -4.2098e+003 -6.0936e+000 -2.1192e+005 +# -Range: 0-300 + + 1.0000 Am+++ + 0.7500 O2 + 0.5000 H2O = AmO2++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -20.862 + -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2 +# Enthalpy of formation: -650.76 kJ/mol + -analytic 5.7163e+001 4.0278e-003 -8.4633e+003 -2.0550e+001 -1.3208e+002 +# -Range: 0-300 + + 1.0000 H2AsO4- + 1.0000 H+ = AsH3 +2.0000 O2 + -llnl_gamma 3.0 + log_k -155.1907 + -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 +# Enthalpy of formation: 10.968 kcal/mol + -analytic 2.8310e+002 9.6961e-002 -5.4830e+004 -1.1449e+002 -9.3119e+002 +# -Range: 0-200 + + 2.0000 H+ + 1.0000 Au+ + 0.5000 O2 = Au+++ +1.0000 H2O + -llnl_gamma 5.0 + log_k -4.3506 + -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3 +# Enthalpy of formation: 96.93 kcal/mol + -analytic -6.8661e+001 -2.6838e-002 4.4549e+003 2.3178e+001 6.9534e+001 +# -Range: 0-300 + + 1.0000 H2O + 1.0000 B(OH)3 = BH4- +2.0000 O2 +1.0000 H+ + -llnl_gamma 4.0 + log_k -237.1028 + -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- +# Enthalpy of formation: 48.131 kJ/mol + -analytic -7.4930e+001 -7.2794e-003 -6.9168e+004 2.9105e+001 -1.0793e+003 +# -Range: 0-300 + + 3.0000 Br- + 2.0000 H+ + 0.5000 O2 = Br3- +1.0000 H2O + -llnl_gamma 4.0 + log_k +7.0696 + -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3- +# Enthalpy of formation: -31.17 kcal/mol + -analytic 1.4899e+002 6.4017e-002 -3.3831e+002 -6.4596e+001 -5.3232e+000 +# -Range: 0-300 + + 1.0000 Br- + 0.5000 O2 = BrO- + -llnl_gamma 4.0 + log_k -10.9167 + -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO- +# Enthalpy of formation: -22.5 kcal/mol + -analytic 5.4335e+001 1.9509e-003 -4.2860e+003 -2.0799e+001 -6.6896e+001 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 Br- = BrO3- + -llnl_gamma 3.5 + log_k -17.1443 + -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3- +# Enthalpy of formation: -16.03 kcal/mol + -analytic 3.7156e+001 -4.7855e-003 -4.6208e+003 -1.4136e+001 -2.1385e+005 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 Br- = BrO4- + -llnl_gamma 4.0 + log_k -33.104 + -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4- +# Enthalpy of formation: 3.1 kcal/mol + -analytic 8.1393e+001 -2.3409e-003 -1.2290e+004 -2.9336e+001 -1.9180e+002 +# -Range: 0-300 + +# 1.0000 NH3 + 1.0000 HCO3- = CN- +2.0000 H2O +0.5000 O2 +# -llnl_gamma 3.0 +# log_k -56.0505 +# -delta_H 344.151 kJ/mol # Calculated enthalpy of reaction CN- +# # Enthalpy of formation: 36 kcal/mol +# -analytic -1.1174e+001 3.8167e-003 -1.7063e+004 4.5349e+000 -2.6625e+002 +# # -Range: 0-300 + +Cyanide- = Cyanide- + log_k 0 + + H+ + HCO3- + H2O = CH4 + 2.0000 O2 + -llnl_gamma 3.0 + log_k -144.1412 + -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4 +# Enthalpy of formation: -21.01 kcal/mol + -analytic -0.41698E+02 0.36584E-01 -0.40675E+05 0.93479E+01 -0.63468E+03 +# -Range: 0-300 + + 2.0000 H+ + 2.0000 HCO3- + H2O = C2H6 + 3.5000 O2 + -llnl_gamma 3.0 + log_k -228.6072 + -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.10777E+02 0.72105E-01 -0.67489E+05 -0.13915E+02 -0.10531E+04 +# -Range: 0-300 + + 2.000 H+ + 2.0000 HCO3- = C2H4 + 3.0000 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4 +# Enthalpy of formation: 24.65 kcal/mol + -analytic -0.30329E+02 0.71187E-01 -0.73140E+05 0.00000E+00 0.00000E+00 +# -Range: 0-300 + + 1.0000 HCO3- + 1.0000 H+ = CO +1.0000 H2O +0.5000 O2 + -llnl_gamma 3.0 + log_k -41.7002 + -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO +# Enthalpy of formation: -28.91 kcal/mol + -analytic 1.0028e+002 4.6877e-002 -1.8062e+004 -4.0263e+001 3.8031e+005 +# -Range: 0-300 + + 1.0000 Ce+++ + 0.5000 H2O = Ce++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -83.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 H+ + 1.0000 Ce+++ + 0.2500 O2 = Ce++++ +0.5000 H2O + -llnl_gamma 5.5 + log_k -7.9154 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Cl- + 0.5000 O2 = ClO- + -llnl_gamma 4.0 + log_k -15.1014 + -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO- +# Enthalpy of formation: -25.6 kcal/mol + -analytic 6.1314e+001 3.4812e-003 -6.0952e+003 -2.3043e+001 -9.5128e+001 +# -Range: 0-300 + + 1.0000 O2 + 1.0000 Cl- = ClO2- + -llnl_gamma 4.0 + log_k -23.108 + -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2- +# Enthalpy of formation: -15.9 kcal/mol + -analytic 3.3638e+000 -6.1675e-003 -4.9726e+003 -2.0467e+000 -2.5769e+005 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.2608 + -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3- +# Enthalpy of formation: -24.85 kcal/mol + -analytic 2.8852e+001 -4.8281e-003 -4.6779e+003 -1.0772e+001 -2.0783e+005 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.7091 + -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4- +# Enthalpy of formation: -30.91 kcal/mol + -analytic 7.0280e+001 -6.8927e-005 -5.5690e+003 -2.6446e+001 -1.6596e+005 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Co++ + 0.2500 O2 = Co+++ +0.5000 H2O + -llnl_gamma 5.0 + log_k -11.4845 + -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3 +# Enthalpy of formation: 22 kcal/mol + -analytic -2.2827e+001 -1.2222e-002 -7.2117e+002 7.0306e+000 -1.1247e+001 +# -Range: 0-300 + + 4.0000 H+ + 1.0000 CrO4-- = Cr++ +2.0000 H2O +1.0000 O2 + -llnl_gamma 4.5 + log_k -21.6373 + -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2 +# Enthalpy of formation: -34.3 kcal/mol + -analytic 6.9003e+001 6.2884e-002 -6.9847e+003 -3.4720e+001 -1.0901e+002 +# -Range: 0-300 + + 5.0000 H+ + 1.0000 CrO4-- = Cr+++ +2.5000 H2O +0.7500 O2 + -llnl_gamma 9.0 + log_k +8.3842 + -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3 +# Enthalpy of formation: -57 kcal/mol + -analytic 5.1963e+001 6.0932e-002 5.4256e+003 -3.2290e+001 8.4645e+001 +# -Range: 0-300 + + 0.5000 H2O + 1.0000 CrO4-- = CrO4--- +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -19.7709 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Cu++ + 0.5000 H2O = Cu+ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -18.7704 + -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+ +# Enthalpy of formation: 17.132 kcal/mol + -analytic 3.7909e+001 1.3731e-002 -8.1506e+003 -1.3508e+001 -1.2719e+002 +# -Range: 0-300 + + 1.0000 Dy+++ + 0.5000 H2O = Dy++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -61.0754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Er+++ + 0.5000 H2O = Er++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -70.1754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Eu+++ + 0.5000 H2O = Eu++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -27.5115 + -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2 +# Enthalpy of formation: -126.1 kcal/mol + -analytic 3.0300e+001 1.4126e-002 -1.2319e+004 -9.0585e+000 1.5289e+005 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Fe++ + 0.2500 O2 = Fe+++ +0.5000 H2O + -llnl_gamma 9.0 + log_k +8.4899 + -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3 +# Enthalpy of formation: -11.85 kcal/mol + -analytic -1.7808e+001 -1.1753e-002 4.7609e+003 5.5866e+000 7.4295e+001 +# -Range: 0-300 + + 1.0000 Gd+++ + 0.5000 H2O = Gd++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -84.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 H2O = H2 +0.5000 O2 + -CO2_llnl_gamma + log_k -46.1066 + -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2 +# Enthalpy of formation: -1 kcal/mol + -analytic 6.6835e+001 1.7172e-002 -1.8849e+004 -2.4092e+001 4.2501e+005 +# -Range: 0-300 + + 1.0000 H2AsO4- = H2AsO3- +0.5000 O2 + -llnl_gamma 4.0 + log_k -30.5349 + -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3- +# Enthalpy of formation: -170.84 kcal/mol + -analytic 7.4245e+001 1.4885e-002 -1.4218e+004 -2.6403e+001 3.3822e+005 +# -Range: 0-300 + + 1.0000 SO4-- + 1.0000 H+ + 0.5000 O2 = HSO5- + -llnl_gamma 4.0 + log_k -17.2865 + -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5- +# Enthalpy of formation: -185.38 kcal/mol + -analytic 5.9944e+001 3.0904e-002 -7.7494e+003 -2.4420e+001 -1.2094e+002 +# -Range: 0-300 + + 1.0000 SeO3-- + 1.0000 H+ = HSe- +1.5000 O2 + -llnl_gamma 4.0 + log_k -76.8418 + -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe- +# Enthalpy of formation: 3.8 kcal/mol + -analytic 4.7105e+001 4.3116e-002 -2.6949e+004 -1.9895e+001 2.5305e+005 +# -Range: 0-300 + + 2.0000 Hg++ + 1.0000 H2O = Hg2++ +2.0000 H+ +0.5000 O2 + -llnl_gamma 4.0 + log_k -12.208 + -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 +# Enthalpy of formation: 39.87 kcal/mol + -analytic 5.5010e+001 1.9050e-002 -4.7967e+003 -2.2952e+001 -7.4864e+001 +# -Range: 0-300 + + 1.0000 Ho+++ + 0.5000 H2O = Ho++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -67.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2 +# Enthalpy of formation: -0 kcal/mol + + 3.0000 I- + 2.0000 H+ + 0.5000 O2 = I3- +1.0000 H2O + -llnl_gamma 4.0 + log_k +24.7278 + -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3- +# Enthalpy of formation: -12.3 kcal/mol + -analytic 1.4788e+002 6.6206e-002 5.7407e+003 -6.5517e+001 8.9535e+001 +# -Range: 0-300 + + 1.0000 I- + 0.5000 O2 = IO- + -llnl_gamma 4.0 + log_k -0.9038 + -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO- +# Enthalpy of formation: -25.7 kcal/mol + -analytic 2.7568e+000 -5.5671e-003 3.2484e+003 -3.9065e+000 -2.8800e+005 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 I- = IO3- + -llnl_gamma 4.0 + log_k +17.6809 + -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3- +# Enthalpy of formation: -52.9 kcal/mol + -analytic -2.2971e+001 -1.3478e-002 9.5977e+003 6.6010e+000 -3.4371e+005 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 I- = IO4- + -llnl_gamma 3.5 + log_k +6.9621 + -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4- +# Enthalpy of formation: -36.2 kcal/mol + -analytic 2.1232e+001 -7.8107e-003 3.5803e+003 -8.5272e+000 -2.5422e+005 +# -Range: 0-300 + + 1.0000 La+++ + 0.5000 H2O = La++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -72.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction La+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Mn++ + 1.0000 H+ + 0.2500 O2 = Mn+++ +0.5000 H2O + -llnl_gamma 5.0 + log_k -4.0811 + -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3 +# Enthalpy of formation: -34.895 kcal/mol + -analytic 3.8873e+001 1.7458e-002 2.0757e+003 -2.2274e+001 3.2378e+001 +# -Range: 0-300 + + 2.0000 H2O + 1.0000 O2 + 1.0000 Mn++ = MnO4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.4146 + -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2 +# Enthalpy of formation: -156 kcal/mol + -analytic -1.0407e+001 -4.6464e-002 -1.0515e+004 1.0943e+001 -1.6408e+002 +# -Range: 0-300 + + 2.0000 NH3 + 1.5000 O2 = N2 +3.0000 H2O + -llnl_gamma 3.0 + log_k +116.4609 + -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2 +# Enthalpy of formation: -2.495 kcal/mol + -analytic -8.2621e+001 -1.4671e-002 4.0068e+004 2.9090e+001 -2.5924e+005 +# -Range: 0-300 + + 3.0000 NH3 + 2.0000 O2 = N3- +4.0000 H2O +1.0000 H+ + -llnl_gamma 4.0 + log_k +96.9680 + -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- +# Enthalpy of formation: 275.14 kJ/mol + -analytic -9.1080e+001 -4.0817e-002 3.6350e+004 3.4484e+001 -6.2678e+005 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 NH3 = NO2- +1.0000 H+ +1.0000 H2O + -llnl_gamma 3.0 + log_k +46.8653 + -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- +# Enthalpy of formation: -25 kcal/mol + -analytic -1.7011e+001 -3.3459e-002 1.3999e+004 1.1078e+001 -4.8255e+004 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 NH3 = NO3- +1.0000 H+ +1.0000 H2O + -llnl_gamma 3.0 + log_k +62.1001 + -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3- +# Enthalpy of formation: -49.429 kcal/mol + -analytic -3.9468e+001 -3.9697e-002 2.0614e+004 1.8872e+001 -2.1917e+005 +# -Range: 0-300 + + 1.0000 Nd+++ + 0.5000 H2O = Nd++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -64.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Np++++ + 0.5000 H2O = Np+++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 5.0 + log_k -19.0131 + -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3 +# Enthalpy of formation: -527.1 kJ/mol + -analytic 1.6615e+001 2.4645e-003 -8.9343e+003 -2.5829e+000 -1.3942e+002 +# -Range: 0-300 + + 1.5000 H2O + 1.0000 Np++++ + 0.2500 O2 = NpO2+ +3.0000 H+ + -llnl_gamma 4.0 + log_k +10.5928 + -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+ +# Enthalpy of formation: -977.991 kJ/mol + -analytic 1.2566e+001 7.5467e-003 1.6921e+003 -2.7125e+000 -2.8381e+005 +# -Range: 0-300 + + 1.0000 Np++++ + 1.0000 H2O + 0.5000 O2 = NpO2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k +11.2107 + -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2 +# Enthalpy of formation: -860.478 kJ/mol + -analytic 2.5510e+001 1.1973e-003 1.2753e+003 -6.7082e+000 -2.0792e+005 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 Pb++ + 0.5000 O2 = Pb++++ +1.0000 H2O + -llnl_gamma 5.5 + log_k -14.1802 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Pm+++ + 0.5000 H2O = Pm++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -65.2754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Pr+++ + 0.5000 H2O = Pr++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -79.9754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Pu++++ + 0.5000 H2O = Pu+++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 5.0 + log_k -4.5071 + -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3 +# Enthalpy of formation: -591.552 kJ/mol + -analytic 2.0655e+001 3.2688e-003 -4.7434e+003 -4.1907e+000 1.2944e+004 +# -Range: 0-300 + + 1.5000 H2O + 1.0000 Pu++++ + 0.2500 O2 = PuO2+ +3.0000 H+ + -llnl_gamma 4.0 + log_k +2.9369 + -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+ +# Enthalpy of formation: -914.183 kJ/mol + -analytic -2.0464e+001 2.8265e-003 1.2131e+003 9.2156e+000 -3.8400e+005 +# -Range: 0-300 + + 1.0000 Pu++++ + 1.0000 H2O + 0.5000 O2 = PuO2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k +8.1273 + -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2 +# Enthalpy of formation: -821.578 kJ/mol + -analytic 3.5219e+001 2.5202e-003 -2.4760e+002 -1.0120e+001 -1.7569e+005 +# -Range: 0-300 + + 4.0000 H+ + 1.0000 RuO4-- = Ru(OH)2++ +1.0000 H2O +0.5000 O2 + -llnl_gamma 4.5 + log_k +25.2470 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + + 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 + -llnl_gamma 4.5 + log_k +0.1610 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 +# Enthalpy of formation: -0 kcal/mol + + 5.0000 H+ + 1.0000 RuO4-- = Ru+++ +2.5000 H2O +0.7500 O2 + -llnl_gamma 5.0 + log_k +17.6149 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 +# Enthalpy of formation: -0 kcal/mol + + 2.0000 H+ + 1.0000 RuO4-- + 0.5000 O2 = RuO4 +1.0000 H2O + -llnl_gamma 3.0 + log_k +16.2672 + -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4 +# Enthalpy of formation: -238.142 kJ/mol + -analytic 1.9964e+002 6.8286e-002 -1.2020e+003 -8.0706e+001 -2.0481e+001 +# -Range: 0-200 + + 1.0000 RuO4-- + 1.0000 H+ + 0.2500 O2 = RuO4- +0.5000 H2O + -llnl_gamma 4.0 + log_k +11.6024 + -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4- +# Enthalpy of formation: -333.389 kJ/mol + -analytic -1.9653e+000 8.8623e-003 1.8588e+003 1.8998e+000 2.9005e+001 +# -Range: 0-300 + + 2.0000 H+ + 2.0000 SO3-- = S2O4-- + .500 O2 + H2O + -llnl_gamma 5.0 +# log_k -25.2075 + log_k -25.2076 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2 +# Enthalpy of formation: -0 kcal/mol +# -analytic -0.15158E+05 -0.31356E+01 0.47072E+06 0.58544E+04 0.73497E+04 + -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1 +# changed 3/23/04, corrected to supcrt temperature dependence, GMA +# -Range: 0-300 + +# 2.0000 SO3-- + .500 O2 + 2.0000 H+ = S2O6-- + H2O +# H2O = .5 O2 + 2H+ + 2e- +2SO3-- = S2O6-- + 2e- + -llnl_gamma 4.0 + log_k 41.8289 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.14458E+03 0.61449E-01 0.71877E+04 -0.58657E+02 0.11211E+03 +# -Range: 0-300 + -add_logk Log_K_O2 0.5 + + + 2.0000 SO3-- + 1.500 O2 + 2.0000 H+ = S2O8-- + H2O + -llnl_gamma 4.0 + log_k 70.7489 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.18394E+03 0.60414E-01 0.13864E+05 -0.71804E+02 0.21628E+03 +# -Range: 0-300 + +O2 + H+ + 3.0000 HS- = S3-- + 2.0000 H2O +# 2H2O = O2 + 4H+ + 4e- +#3HS- = S3-- + 3H+ + 4e- + -llnl_gamma 4.0 + log_k 79.3915 + -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2 +# Enthalpy of formation: -0 kcal/mol + -analytic -0.51626E+02 0.70208E-02 0.31797E+05 0.11927E+02 -0.64249E+06 + -mass_balance S(-2)3 +# -Range: 0-300 +# -add_logk Log_K_O2 1.0 + +# 3.0000 SO3-- + 4.0000 H+ = S3O6-- + .500 O2 + 2.0000 H2O +# .5 O2 + 2H+ + 2e- = H2O +3SO3-- + 6 H+ + 2e- = S3O6-- + 3H2O + -llnl_gamma 4.0 + log_k -6.2316 + -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.23664E+03 0.12702E+00 -0.10110E+05 -0.99715E+02 -0.15783E+03 +# -Range: 0-300 + -add_logk Log_K_O2 -0.5 + +1.5000 O2 + 2.0000 H+ + 4.0000 HS- = S4-- + 3.0000 H2O +#4 HS- = S4-- + 4H+ + 6e- + -llnl_gamma 4.0 + log_k 125.2958 + -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.20875E+03 0.58133E-01 0.33278E+05 -0.85833E+02 0.51921E+03 + -mass_balance S(-2)4 +# -Range: 0-300 +# -add_logk Log_K_O2 1.5 + +# 4.0000 SO3-- + 6.0000 H+ = S4O6-- + 1.500 O2 + 3.0000 H2O +4 SO3-- + 12 H+ + 6e- = S4O6-- + 6H2O + -llnl_gamma 4.0 + log_k -38.3859 + -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.32239E+03 0.19555E+00 -0.23617E+05 -0.13729E+03 -0.36862E+03 +# -Range: 0-300 + -add_logk Log_K_O2 -1.5 + +2.0000 O2 + 3.0000 H+ + 5.0000 HS- = S5-- + 4.0000 H2O +#5 HS- = S5-- + 5H+ + 8e- + -llnl_gamma 4.0 + log_k 170.9802 + -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.30329E+03 0.88033E-01 0.44739E+05 -0.12471E+03 0.69803E+03 + -mass_balance S(-2)5 +# -Range: 0-300 +# -add_logk Log_K_O2 2 + +# 5.0000 SO3-- + 8.0000 H+ = S5O6-- + 2.5000 O2 + 4.0000 H2O +# 2.5O2 + 10 H+ + 10e- = 5H2O +5SO3-- + 18H+ + 10e- = S5O6-- + 9H2O + -llnl_gamma 4.0 + log_k -99.4206 + -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.42074E+03 0.25833E+00 -0.43878E+05 -0.18178E+03 -0.68480E+03 +# -Range: 0-300 + -add_logk Log_K_O2 -2.5 + +# 1.0000 H+ + HCO3- + HS- + NH3 = SCN- + 3.0000 H2O +# -llnl_gamma 3.5 +# log_k 3.0070 +# -delta_H 0 # Not possible to calculate enthalpy of reaction SCN- +## Enthalpy of formation: -0 kcal/mol +# -analytic 0.16539E+03 0.49623E-01 -0.44624E+04 -0.65544E+02 -0.69680E+02 +## -Range: 0-300 + +Thiocyanate- = Thiocyanate- + log_k 0.0 + + 1.0000 SO4-- = SO3-- +0.5000 O2 + -llnl_gamma 4.5 + log_k -46.6244 + -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2 +# Enthalpy of formation: -151.9 kcal/mol + -analytic -1.3771e+001 6.5102e-004 -1.3330e+004 4.7164e+000 -2.0800e+002 +# -Range: 0-300 + +1.0000 HSe- = Se-- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -14.9534 + -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 1.0244e+002 3.1346e-002 -5.4190e+003 -4.3871e+001 -8.4589e+001 +# -Range: 0-300 + + 1.0000 SeO3-- + 0.5000 O2 = SeO4-- + -llnl_gamma 4.0 + log_k +13.9836 + -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2 +# Enthalpy of formation: -143.2 kcal/mol + -analytic -7.2314e+001 -1.3657e-002 8.6969e+003 2.6182e+001 -3.1897e+005 +# -Range: 0-300 + + 1.0000 Sm+++ + 0.5000 H2O = Sm++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -47.9624 + -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2 +# Enthalpy of formation: -120.5 kcal/mol + -analytic -1.0217e+001 7.7548e-003 -1.6285e+004 5.4711e+000 9.1931e+004 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 Sn++ + 0.5000 O2 = Sn++++ +1.0000 H2O + -llnl_gamma 11.0 + log_k +37.7020 + -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 +# Enthalpy of formation: 7.229 kcal/mol + -analytic 3.2053e+001 -9.2307e-003 1.0378e+004 -1.0666e+001 1.6193e+002 +# -Range: 0-300 + + 1.0000 Tb+++ + 0.5000 H2O = Tb++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -78.7754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2 +# Enthalpy of formation: -0 kcal/mol + + 4.0000 H+ + 1.0000 TcO4- = Tc+++ +2.0000 H2O +1.0000 O2 + -llnl_gamma 5.0 + log_k -47.614 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 +# Enthalpy of formation: -0 kcal/mol + + 3.0000 H+ + 1.0000 TcO4- = TcO++ +1.5000 H2O +0.7500 O2 + -llnl_gamma 4.5 + log_k -31.5059 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 TcO4- + 0.5000 H2O = TcO4-- +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -31.8197 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 TcO4- + 1.0000 H2O = TcO4--- +2.0000 H+ +0.5000 O2 + -llnl_gamma 4.0 + log_k -63.2889 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 +# Enthalpy of formation: -0 kcal/mol + + 2.0000 H+ + 1.0000 Tl+ + 0.5000 O2 = Tl+++ +1.0000 H2O + -llnl_gamma 5.0 + log_k -0.2751 + -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3 +# Enthalpy of formation: 47 kcal/mol + -analytic -6.7978e+001 -2.6430e-002 5.3106e+003 2.3340e+001 8.2887e+001 +# -Range: 0-300 + + 1.0000 Tm+++ + 0.5000 H2O = Tm++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -58.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 UO2++ + 1.0000 H+ = U+++ +0.7500 O2 +0.5000 H2O + -llnl_gamma 5.0 + log_k -64.8028 + -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3 +# Enthalpy of formation: -489.1 kJ/mol + -analytic 2.5133e+001 6.4088e-003 -2.2542e+004 -8.1423e+000 3.4793e+005 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 UO2++ = U++++ +1.0000 H2O +0.5000 O2 + -llnl_gamma 5.5 + log_k -33.9491 + -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4 +# Enthalpy of formation: -591.2 kJ/mol + -analytic 4.4837e+001 1.0129e-002 -1.1787e+004 -1.9194e+001 4.6436e+005 +# -Range: 0-300 + + 1.0000 UO2++ + 0.5000 H2O = UO2+ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -20.0169 + -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ +# Enthalpy of formation: -1025.13 kJ/mol + -analytic 8.0480e+000 9.5845e-003 -6.5994e+003 -3.5515e+000 -1.0298e+002 +# -Range: 0-300 + + 1.0000 VO++ + 1.0000 H+ = V+++ +0.5000 H2O +0.2500 O2 + -llnl_gamma 5.0 + log_k -15.7191 + -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3 +# Enthalpy of formation: -62.39 kcal/mol + -analytic 1.6167e+001 1.1963e-002 -4.2112e+003 -8.6126e+000 -6.5717e+001 +# -Range: 0-300 + + 1.0000 VO++ + 0.5000 H2O + 0.2500 O2 = VO2+ +1.0000 H+ + -llnl_gamma 4.0 + log_k +4.5774 + -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+ +# Enthalpy of formation: -155.3 kcal/mol + -analytic 1.9732e+000 5.3936e-003 1.2240e+003 -1.2539e+000 1.9098e+001 +# -Range: 0-300 + + 1.0000 VO2+ + 2.0000 H2O = VO4--- +4.0000 H+ + -llnl_gamma 4.0 + log_k -28.4475 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Yb+++ + 0.5000 H2O = Yb++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -39.4595 + -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2 +# Enthalpy of formation: -126.8 kcal/mol + -analytic 1.0773e+000 9.5995e-003 -1.3833e+004 1.0723e+000 3.1365e+004 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 Zr(OH)2++ = Zr++++ +2.0000 H2O + -llnl_gamma 11.0 + log_k +0.2385 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 HS- + 4.0000 H+ + 2.0000 Sb(OH)3 + 2.0000 NH3 = (NH4)2Sb2S4 +6.0000 H2O + -llnl_gamma 3.0 + log_k +67.6490 + -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 +# Enthalpy of formation: -484.321 kJ/mol + -analytic -3.9259e+002 -1.1727e-001 3.2073e+004 1.5667e+002 5.4478e+002 +# -Range: 0-200 + +2.0000 NpO2++ + 2.0000 H2O = (NpO2)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -6.4 + -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2 +# Enthalpy of formation: -537.092 kcal/mol + -analytic -4.7462e+001 -3.1413e-002 -2.1954e+003 2.3355e+001 -3.7424e+001 +# -Range: 25-150 + +5.0000 H2O + 3.0000 NpO2++ = (NpO2)3(OH)5+ +5.0000 H+ + -llnl_gamma 4.0 + log_k -17.5 + -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+ +# Enthalpy of formation: -931.717 kcal/mol + -analytic 5.4053e+002 9.1693e-002 -2.4404e+004 -2.0349e+002 -4.1639e+002 +# -Range: 25-150 + +2.0000 PuO2++ + 2.0000 H2O = (PuO2)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -8.2626 + -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2 +# Enthalpy of formation: -2156.97 kJ/mol + -analytic 6.5448e+001 -1.6194e-003 -5.9542e+003 -2.1522e+001 -9.2929e+001 +# -Range: 0-300 + +5.0000 H2O + 3.0000 PuO2++ = (PuO2)3(OH)5+ +5.0000 H+ + -llnl_gamma 4.0 + log_k -21.655 + -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+ +# Enthalpy of formation: -3754.31 kJ/mol + -analytic 1.6151e+002 5.8182e-003 -1.4002e+004 -5.5745e+001 -2.1854e+002 +# -Range: 0-300 + +4.0000 H2O + 2.0000 TcO++ = (TcO(OH)2)2 +4.0000 H+ + -llnl_gamma 3.0 + log_k -0.1271 + -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2 +# Enthalpy of formation: -0 kcal/mol + +12.0000 H2O + 11.0000 UO2++ + 6.0000 HCO3- = (UO2)11(CO3)6(OH)12-2 +18.0000 H+ + -llnl_gamma 4.0 + log_k -25.7347 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 UO2++ + 2.0000 H2O = (UO2)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -5.6346 + -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2 +# Enthalpy of formation: -2572.06 kJ/mol + -analytic 6.4509e+001 -7.6875e-004 -4.8433e+003 -2.1689e+001 -7.5593e+001 +# -Range: 0-300 + +3.0000 H2O + 2.0000 UO2++ + 1.0000 HCO3- = (UO2)2CO3(OH)3- +4.0000 H+ + -llnl_gamma 4.0 + log_k -11.2229 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 UO2++ + 1.0000 H2O = (UO2)2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -2.7072 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 +# Enthalpy of formation: -0 kcal/mol + +6.0000 HCO3- + 3.0000 UO2++ = (UO2)3(CO3)6-6 +6.0000 H+ + -llnl_gamma 4.0 + log_k -8.0601 + -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6 +# Enthalpy of formation: -7171.08 kJ/mol + -analytic 7.4044e+002 2.7299e-001 -1.7614e+004 -3.1149e+002 -2.7507e+002 +# -Range: 0-300 + +4.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)4++ +4.0000 H+ + -llnl_gamma 4.5 + log_k -11.929 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol + +5.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)5+ +5.0000 H+ + -llnl_gamma 4.0 + log_k -15.5862 + -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+ +# Enthalpy of formation: -4389.09 kJ/mol + -analytic 1.6004e+002 7.0827e-003 -1.1700e+004 -5.5973e+001 -1.8261e+002 +# -Range: 0-300 + +4.0000 H2O + 3.0000 UO2++ + 1.0000 HCO3- = (UO2)3(OH)5CO2+ +4.0000 H+ + -llnl_gamma 4.0 + log_k -9.6194 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+ +# Enthalpy of formation: -0 kcal/mol + +7.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)7- +7.0000 H+ + -llnl_gamma 4.0 + log_k -31.0508 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7- +# Enthalpy of formation: -0 kcal/mol + +3.0000 UO2++ + 3.0000 H2O + 1.0000 HCO3- = (UO2)3O(OH)2(HCO3)+ +4.0000 H+ + -llnl_gamma 4.0 + log_k -9.7129 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+ +# Enthalpy of formation: -0 kcal/mol + +7.0000 H2O + 4.0000 UO2++ = (UO2)4(OH)7+ +7.0000 H+ + -llnl_gamma 4.0 + log_k -21.9508 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 VO++ + 2.0000 H2O = (VO)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -6.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + +HAcetate = Acetate- + H+ + -llnl_gamma 4.5 + log_k -4.7572 + -delta_H 0 # Not possible to calculate enthalpy of reaction Acetate- +# Enthalpy of formation: -0 kcal/mol + -analytic -0.96597E+02 -0.34535E-01 0.19753E+04 0.38593E+02 0.30850E+02 +# Range: 0-300 + +2.0000 HAcetate + 1.0000 Ag+ = Ag(Acetate)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.8716 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2- +# Enthalpy of formation: -0 kcal/mol + -analytic -2.8207e+002 -5.3713e-002 9.5343e+003 1.0396e+002 1.4886e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Ag+ = Ag(CO3)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -18.5062 + -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3 +# Enthalpy of formation: -304.2 kcal/mol + -analytic -1.6671e+002 -4.5571e-002 3.7190e+003 6.0341e+001 5.8080e+001 +# -Range: 0-300 + +1.0000 Ag+ + 1.0000 HAcetate = AgAcetate +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.0264 + -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate +# Enthalpy of formation: -91.65 kcal/mol + -analytic 6.9069e+000 -1.9415e-003 -1.9953e+003 -2.6175e+000 2.5092e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ag+ = AgCO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.6416 + -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3- +# Enthalpy of formation: -141.6 kcal/mol + -analytic 6.5598e+000 -1.6477e-004 -4.7079e+002 -5.0807e+000 -7.3484e+000 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ag+ = AgCl + -llnl_gamma 3.0 + log_k +3.2971 + -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl +# Enthalpy of formation: -18.27 kcal/mol + -analytic 1.0904e+002 3.5492e-002 -1.8455e+003 -4.4502e+001 -2.8830e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ag+ = AgCl2- + -llnl_gamma 4.0 + log_k +5.2989 + -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2- +# Enthalpy of formation: -61.13 kcal/mol + -analytic 9.2164e+001 4.0261e-002 -1.6597e+002 -3.9721e+001 -2.6171e+000 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Ag+ = AgCl3-- + -llnl_gamma 4.0 + log_k +5.1310 + -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 +# Enthalpy of formation: -105.94 kcal/mol + -analytic 4.3732e+000 2.9568e-002 3.9818e+003 -8.6428e+000 6.2131e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Ag+ = AgCl4--- + -llnl_gamma 4.0 + log_k +3.8050 + -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 +# Enthalpy of formation: -142.22 kcal/mol + -analytic -1.6176e+001 2.9523e-002 0.0000e+000 0.0000e+000 9.9602e+005 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ag+ = AgF + -llnl_gamma 3.0 + log_k -0.1668 + -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF +# Enthalpy of formation: -238.895 kJ/mol + -analytic -6.6024e+001 -2.2350e-002 1.9514e+003 2.6663e+001 3.3160e+001 +# -Range: 0-200 + +1.0000 NO3- + 1.0000 Ag+ = AgNO3 + -llnl_gamma 3.0 + log_k -0.1979 + -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3 +# Enthalpy of formation: -23.09 kcal/mol + -analytic 7.3866e+001 2.6050e-002 -1.5923e+003 -3.0904e+001 -2.4868e+001 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Al+++ = Al(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.595 + -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+ +# Enthalpy of formation: -372.08 kcal/mol + -analytic -4.2528e+001 2.1431e-003 3.1658e+002 1.1585e+001 5.8604e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Al+++ = Al(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.5945 + -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+ +# Enthalpy of formation: -241.825 kcal/mol + -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 +# -Range: 0-300 + +2.0000 SO4-- + 1.0000 Al+++ = Al(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +28.0000 H2O + 13.0000 Al+++ = Al13O4(OH)24+7 +32.0000 H+ + -llnl_gamma 6.0 + log_k -98.73 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Al+++ = Al2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -7.6902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Al+++ = Al3(OH)4+5 +4.0000 H+ + -llnl_gamma 6.0 + log_k -13.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Al+++ + 1.0000 HAcetate = AlAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.6923 + -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2 +# Enthalpy of formation: -249.13 kcal/mol + -analytic -1.9847e+001 2.0058e-003 -2.3653e+002 5.5454e+000 3.2362e+005 +# -Range: 0-300 + +1.0000 F- + 1.0000 Al+++ = AlF++ + -llnl_gamma 4.5 + log_k +7.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Al+++ = AlF2+ + -llnl_gamma 4.0 + log_k +12.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Al+++ = AlF3 + -llnl_gamma 3.0 + log_k +16.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 F- + 1.0000 Al+++ = AlF4- + -llnl_gamma 4.0 + log_k +19.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Al+++ = AlH2PO4++ + -llnl_gamma 4.5 + log_k +3.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Al+++ = AlHPO4+ + -llnl_gamma 4.0 + log_k +7.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Al+++ = AlO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -22.8833 + -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2- +# Enthalpy of formation: -222.079 kcal/mol + -analytic 1.0803e+001 -3.4379e-003 -9.7391e+003 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Al+++ = AlOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -4.9571 + -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2 +# Enthalpy of formation: -185.096 kcal/mol + -analytic -2.6224e-001 8.8816e-003 -1.8686e+003 -4.3195e-001 -2.9158e+001 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Al+++ = AlSO4+ + -llnl_gamma 4.0 + log_k +3.0100 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HCO3- + 1.0000 Am+++ = Am(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.3868 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 HCO3- + 1.0000 Am+++ = Am(CO3)3--- +3.0000 H+ + -llnl_gamma 4.0 + log_k -15.8302 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3 +# Enthalpy of formation: -0 kcal/mol + +5.0000 HCO3- + 1.0000 Am++++ = Am(CO3)5-6 +5.0000 H+ + -llnl_gamma 4.0 + log_k -12.409 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Am+++ = Am(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -14.1145 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Am+++ = Am(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.7218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Am+++ = Am(SO4)2- + -llnl_gamma 4.0 + log_k +5.2407 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Am+++ = AmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.5434 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cl- + 1.0000 Am+++ = AmCl++ + -llnl_gamma 4.5 + log_k +1.0374 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 F- + 1.0000 Am+++ = AmF++ + -llnl_gamma 4.5 + log_k +3.3601 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Am+++ = AmF2+ + -llnl_gamma 4.0 + log_k +5.7204 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Am+++ = AmH2PO4++ + -llnl_gamma 4.5 + log_k +11.4119 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 N3- + 1.0000 Am+++ = AmN3++ + -llnl_gamma 4.5 + log_k +1.6699 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Am+++ = AmNO3++ + -llnl_gamma 4.5 + log_k +1.3104 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Am+++ = AmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -6.4072 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Am+++ = AmSO4+ + -llnl_gamma 4.0 + log_k +3.7703 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2AsO3- + 1.0000 H+ = As(OH)3 + -llnl_gamma 3.0 + log_k +9.2048 + -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3 +# Enthalpy of formation: -742.2 kJ/mol + -analytic 1.3020e+002 4.7513e-002 -1.1999e+003 -5.2993e+001 -2.0422e+001 +# -Range: 0-200 + +1.0000 H2AsO3- = AsO2- +1.0000 H2O + -llnl_gamma 4.0 + log_k 0.0111 + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- +# Enthalpy of formation: -0 kcal/mol + -analytic -2.1509e+001 -1.7680e-002 -1.9261e+001 1.0841e+001 -2.9404e-001 +# -Range: 0-300 + +1.0000 H2AsO3- = AsO2OH-- +1.0000 H+ + -llnl_gamma 4.0 + log_k -11.0171 + -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2 +# Enthalpy of formation: -164.742 kcal/mol + -analytic 1.4309e+002 1.8620e-002 -6.8596e+003 -5.5222e+001 -1.0708e+002 +# -Range: 0-300 + +1.0000 H2AsO4- + 1.0000 F- = AsO3F-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +40.2451 + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2AsO4- = AsO4--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -18.3604 + -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3 +# Enthalpy of formation: -888.14 kJ/mol + -analytic -2.4979e+001 -1.2761e-002 2.8369e+003 3.4878e+000 -6.8736e+005 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Au+ = Au(Acetate)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.0013 + -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2- +# Enthalpy of formation: -186.75 kcal/mol + -analytic -2.2338e+002 -4.6312e-002 7.0942e+003 8.2606e+001 1.1076e+002 +# -Range: 0-300 + +1.0000 Au+ + 1.0000 HAcetate = AuAcetate +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.3174 + -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate +# Enthalpy of formation: -68.31 kcal/mol + -analytic -1.1812e+000 -4.1120e-003 -1.4752e+003 4.5665e-001 1.7019e+005 +# -Range: 0-300 + +2.0000 B(OH)3 = B2O(OH)5- +1.0000 H+ + -llnl_gamma 4.0 + log_k -18.6851 + -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 H+ + 1.0000 B(OH)3 = BF2(OH)2- +1.0000 H2O + -llnl_gamma 4.0 + log_k +6.6174 + -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 2.0000 H+ + 1.0000 B(OH)3 = BF3OH- +2.0000 H2O + -llnl_gamma 4.0 + log_k +13.1908 + -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH- +# Enthalpy of formation: -403.317 kcal/mol + -analytic 3.3411e+002 -3.7303e-002 -8.6507e+003 -1.1345e+002 -1.3508e+002 +# -Range: 0-300 + +4.0000 F- + 3.0000 H+ + 1.0000 B(OH)3 = BF4- +3.0000 H2O + -llnl_gamma 4.0 + log_k +18.0049 + -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4- +# Enthalpy of formation: -376.4 kcal/mol + -analytic 2.5491e+002 1.0443e-001 -3.3332e+003 -1.0378e+002 -5.2087e+001 +# -Range: 0-300 + +1.0000 B(OH)3 = BO2- +1.0000 H+ +1.0000 H2O + -llnl_gamma 4.0 + log_k -9.2449 + -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- +# Enthalpy of formation: -184.6 kcal/mol + -analytic -1.0500e+002 -3.3447e-002 1.4706e+003 4.0724e+001 2.2978e+001 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Ba++ = Ba(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -8.0118 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2 +# Enthalpy of formation: -358.01 kcal/mol + -analytic -1.4566e+001 3.1394e-004 -3.9564e+003 5.1906e+000 6.1407e+005 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 Ba++ = Ba(O_phthalate) + -llnl_gamma 3.0 + log_k +2.3300 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ba++ + 1.0000 B(OH)3 = BaB(OH)4+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.8012 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ba++ + 1.0000 HAcetate = BaAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7677 + -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+ +# Enthalpy of formation: -242.85 kcal/mol + -analytic -1.5623e+001 2.9282e-003 -3.9534e+002 4.3959e+000 1.2829e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ba++ = BaCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.6834 + -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 +# Enthalpy of formation: -285.85 kcal/mol + -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ba++ = BaCl+ + -llnl_gamma 4.0 + log_k -0.4977 + -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ +# Enthalpy of formation: -165.77 kcal/mol + -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ba++ = BaF+ + -llnl_gamma 4.0 + log_k -0.1833 + -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ +# Enthalpy of formation: -206.51 kcal/mol + -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001 +# -Range: 0-300 + +1.0000 NO3- + 1.0000 Ba++ = BaNO3+ + -llnl_gamma 4.0 + log_k +0.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ba++ = BaOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -13.47 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Be++ = Be(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.8023 + -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2 +# Enthalpy of formation: -336.23 kcal/mol + -analytic -3.5242e+001 5.1285e-003 -4.8914e+002 8.2862e+000 7.1774e+005 +# -Range: 0-300 + +1.0000 Be++ + 1.0000 HAcetate = BeAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.1079 + -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+ +# Enthalpy of formation: -213.04 kcal/mol + -analytic -1.9418e+001 5.2172e-004 -8.5071e+001 5.2755e+000 3.0215e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Be++ = BeO2-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.161 + -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 +# Enthalpy of formation: -189 kcal/mol + -analytic 7.0860e+000 -3.8474e-002 -1.1400e+004 4.2138e+000 -1.7789e+002 +# -Range: 0-300 + +2.0000 H+ + 2.0000 Br- + 0.5000 O2 = Br2 +1.0000 H2O + -llnl_gamma 3.0 + log_k +5.6834 + -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 H+ = CO2 +1.0000 H2O + -CO2_llnl_gamma + log_k +6.3447 + -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2 +# Enthalpy of formation: -98.9 kcal/mol + -analytic -1.0534e+001 2.1746e-002 2.5216e+003 7.9125e-001 3.9351e+001 +# -Range: 0-300 + +1.0000 HCO3- = CO3-- +1.0000 H+ + -llnl_gamma 4.5 + log_k -10.3288 + -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2 +# Enthalpy of formation: -161.385 kcal/mol + -analytic -6.9958e+001 -3.3526e-002 -7.0846e+001 2.8224e+001 -1.0849e+000 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Ca++ = Ca(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.3814 + -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2 +# Enthalpy of formation: -362.65 kcal/mol + -analytic -1.0320e+001 4.0012e-003 -3.6281e+003 2.4421e+000 7.0175e+005 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 Ca++ = Ca(O_phthalate) + -llnl_gamma 3.0 + log_k +2.4200 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ca++ + 1.0000 B(OH)3 = CaB(OH)4+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.4222 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ca++ + 1.0000 HAcetate = CaAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.8263 + -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+ +# Enthalpy of formation: -245.62 kcal/mol + -analytic -8.8826e+000 3.1672e-003 -1.0764e+003 2.0526e+000 2.3599e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ca++ = CaCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.0017 + -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3 +# Enthalpy of formation: -287.39 kcal/mol + -analytic 2.3045e+002 5.5350e-002 -8.5056e+003 -9.1096e+001 -1.3279e+002 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ca++ = CaCl+ + -llnl_gamma 4.0 + log_k -0.6956 + -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+ +# Enthalpy of formation: -169.25 kcal/mol + -analytic 8.1498e+001 3.8387e-002 -1.3763e+003 -3.5968e+001 -2.1501e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ca++ = CaCl2 + -llnl_gamma 3.0 + log_k -0.6436 + -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2 +# Enthalpy of formation: -211.06 kcal/mol + -analytic 1.8178e+002 7.6910e-002 -3.1088e+003 -7.8760e+001 -4.8563e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ca++ = CaF+ + -llnl_gamma 4.0 + log_k +0.6817 + -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+ +# Enthalpy of formation: -208.6 kcal/mol + -analytic 7.8058e+001 3.8276e-002 -1.3289e+003 -3.4071e+001 -2.0759e+001 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ca++ = CaH2PO4+ + -llnl_gamma 4.0 + log_k +1.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Ca++ = CaHCO3+ + -llnl_gamma 4.0 + log_k +1.0467 + -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+ +# Enthalpy of formation: -294.35 kcal/mol + -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Ca++ = CaHPO4 + -llnl_gamma 3.0 + log_k +2.7400 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Ca++ = CaNO3+ + -llnl_gamma 4.0 + log_k +0.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ca++ = CaOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -12.85 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ca++ = CaP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +3.0537 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Ca++ = CaPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.8618 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ca++ = CaSO4 + -llnl_gamma 3.0 + log_k +2.1111 + -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4 +# Enthalpy of formation: -345.9 kcal/mol + -analytic 2.8618e+002 8.4084e-002 -7.6880e+003 -1.1449e+002 -1.2005e+002 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Cd++ = Cd(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.3625 + -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2 +# Enthalpy of formation: -254.52 kcal/mol + -analytic -1.9344e+001 2.5894e-003 -3.2847e+003 5.8489e+000 7.8041e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Cd++ = Cd(Acetate)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -10.8558 + -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3- +# Enthalpy of formation: -376.01 kcal/mol + -analytic 4.8290e+001 -3.4317e-003 -1.5122e+004 -1.3203e+001 2.2479e+006 +# -Range: 0-300 + +4.0000 HAcetate + 1.0000 Cd++ = Cd(Acetate)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -16.9163 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2 +# Enthalpy of formation: -0 kcal/mol + + 2.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)2 + -llnl_gamma 3.0 + log_k +10.3551 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 + # Enthalpy of formation: -0 kcal/mol + + 3.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)3- + -llnl_gamma 4.0 + log_k +14.8191 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- + # Enthalpy of formation: -0 kcal/mol + + 4.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)4-- + -llnl_gamma 4.0 + log_k +18.2670 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 + # Enthalpy of formation: -0 kcal/mol + + +2.0000 HCO3- + 1.0000 Cd++ = Cd(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -14.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 N3- + 1.0000 Cd++ = Cd(N3)2 + -llnl_gamma 0.0 + log_k +2.4606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 N3- + 1.0000 Cd++ = Cd(N3)3- + -llnl_gamma 4.0 + log_k +3.1263 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 N3- + 1.0000 Cd++ = Cd(N3)4-- + -llnl_gamma 4.0 + log_k +3.4942 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NH3 + 1.0000 Cd++ = Cd(NH3)++ + -llnl_gamma 4.5 + log_k +2.5295 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 NH3 + 1.0000 Cd++ = Cd(NH3)2++ + -llnl_gamma 4.5 + log_k +4.8760 + -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 +# Enthalpy of formation: -266.225 kJ/mol + -analytic 1.0738e+002 1.6071e-003 -3.2536e+003 -3.7202e+001 -5.0801e+001 +# -Range: 0-300 + +4.0000 NH3 + 1.0000 Cd++ = Cd(NH3)4++ + -llnl_gamma 4.5 + log_k +7.2914 + -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2 +# Enthalpy of formation: -450.314 kJ/mol + -analytic 1.5670e+002 -9.4949e-003 -5.0986e+003 -5.2316e+001 -7.9603e+001 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Cd++ = Cd(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -20.3402 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Cd++ = Cd(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -33.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Cd++ = Cd(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -47.3303 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Cl- + 1.0000 Cd++ = Cd(OH)Cl +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.4328 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +1.8649 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)3- + -llnl_gamma 4.0 + log_k +1.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cd++ + 1.0000 H2O = Cd2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -9.3851 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 4.0000 Cd++ = Cd4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -362.1263 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cd++ + 1.0000 Br- = CdBr+ + -llnl_gamma 4.0 + log_k +2.1424 + -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+ +# Enthalpy of formation: -200.757 kJ/mol + -analytic 1.4922e+002 5.0059e-002 -3.3035e+003 -6.0984e+001 -5.1593e+001 +# -Range: 0-300 + +2.0000 Br- + 1.0000 Cd++ = CdBr2 + -llnl_gamma 3.0 + log_k +2.8614 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Br- + 1.0000 Cd++ = CdBr3- + -llnl_gamma 4.0 + log_k +3.0968 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cd++ + 1.0000 HAcetate = CdAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.8294 + -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+ +# Enthalpy of formation: -135.92 kcal/mol + -analytic -8.8425e+000 1.7178e-003 -1.1758e+003 2.4435e+000 3.0321e+005 +# -Range: 0-300 + +1.0000 Cd++ + 1.0000 Cyanide- = CdCyanide+ + -llnl_gamma 4.0 + log_k +5.3129 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Cd++ = CdCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.3288 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cl- + 1.0000 Cd++ = CdCl+ + -llnl_gamma 4.0 + log_k +2.7059 + -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ +# Enthalpy of formation: -240.639 kJ/mol +2.0000 Cl- + 1.0000 Cd++ = CdCl2 + -llnl_gamma 3.0 + log_k +3.3384 + -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2 +# Enthalpy of formation: -404.931 kJ/mol + -analytic 1.4052e+002 4.9221e-002 -3.2625e+003 -5.6946e+001 -5.5451e+001 +# -Range: 0-200 + +3.0000 Cl- + 1.0000 Cd++ = CdCl3- + -llnl_gamma 4.0 + log_k +2.7112 + -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3- +# Enthalpy of formation: -561.198 kJ/mol + -analytic 3.5108e+002 1.0219e-001 -9.9103e+003 -1.3965e+002 -1.5474e+002 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Cd++ = CdHCO3+ + -llnl_gamma 4.0 + log_k +1.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 I- + 1.0000 Cd++ = CdI+ + -llnl_gamma 4.0 + log_k +2.0710 + -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ +# Enthalpy of formation: -141.826 kJ/mol + -analytic 1.5019e+002 5.0320e-002 -3.0810e+003 -6.1738e+001 -4.8120e+001 +# -Range: 0-300 + +2.0000 I- + 1.0000 Cd++ = CdI2 + -llnl_gamma 3.0 + log_k +3.4685 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 I- + 1.0000 Cd++ = CdI3- + -llnl_gamma 4.0 + log_k +4.5506 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 I- + 1.0000 Cd++ = CdI4-- + -llnl_gamma 4.0 + log_k +5.3524 + -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2 +# Enthalpy of formation: -342.364 kJ/mol + -analytic 4.3154e+002 1.4257e-001 -8.4464e+003 -1.7795e+002 -1.3193e+002 +# -Range: 0-300 + +1.0000 N3- + 1.0000 Cd++ = CdN3+ + -llnl_gamma 4.0 + log_k +1.4970 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO2- + 1.0000 Cd++ = CdNO2+ + -llnl_gamma 4.0 + log_k +2.3700 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Cd++ = CdOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -10.0751 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Cd++ = CdP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +4.8094 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Thiocyanate- + 1.0000 Cd++ = CdThiocyanate+ + -llnl_gamma 4.0 + log_k +1.3218 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Cd++ = CdSO4 + -llnl_gamma 3.0 + log_k +0.0028 + -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4 +# Enthalpy of formation: -985.295 kJ/mol + -analytic -8.9926e+000 -1.9109e-003 2.7454e+002 3.4949e+000 4.6651e+000 +# -Range: 0-200 + +1.0000 SeO4-- + 1.0000 Cd++ = CdSeO4 + -llnl_gamma 3.0 + log_k +2.2700 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Ce+++ = Ce(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.8159 + -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+ +# Enthalpy of formation: -405.09 kcal/mol + -analytic -3.4653e+001 2.0716e-004 -6.3400e+002 1.0678e+001 4.8922e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Ce+++ = Ce(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.151 + -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3 +# Enthalpy of formation: -524.96 kcal/mol + -analytic -2.3361e+001 2.3896e-003 -1.8035e+003 5.0888e+000 7.1021e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Ce+++ = Ce(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ce+++ = Ce(HPO4)2- + -llnl_gamma 4.0 + log_k +8.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Ce++++ = Ce(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k +2.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ce+++ = Ce(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -6.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Ce++++ = Ce2(OH)2+6 +2.0000 H+ + -llnl_gamma 6.0 + log_k +3.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 +# Enthalpy of formation: -0 kcal/mol + +5.0000 H2O + 3.0000 Ce+++ = Ce3(OH)5++++ +5.0000 H+ + -llnl_gamma 5.5 + log_k -33.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ce+++ + 1.0000 Br- = CeBr++ + -llnl_gamma 4.5 + log_k +0.3797 + -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2 +# Enthalpy of formation: -195.709 kcal/mol + -analytic 7.5790e+001 3.6040e-002 -1.2647e+003 -3.3094e+001 -1.9757e+001 +# -Range: 0-300 + +1.0000 Ce+++ + 1.0000 HAcetate = CeAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.0304 + -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2 +# Enthalpy of formation: -286.39 kcal/mol + -analytic -1.6080e+001 6.6239e-004 -6.0721e+002 5.0845e+000 2.9512e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ce+++ = CeCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.9284 + -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ +# Enthalpy of formation: -309.988 kcal/mol + -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ce+++ = CeCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 +# Enthalpy of formation: -203.8 kcal/mol + -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ce+++ = CeCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ +# Enthalpy of formation: -242.3 kcal/mol + -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Ce+++ = CeCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 +# Enthalpy of formation: -283.5 kcal/mol + -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Ce+++ = CeCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- +# Enthalpy of formation: -327.6 kcal/mol + -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002 +# -Range: 0-300 + +1.0000 ClO4- + 1.0000 Ce+++ = CeClO4++ + -llnl_gamma 4.5 + log_k +1.9102 + -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 +# Enthalpy of formation: -210.026 kcal/mol + -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ce+++ = CeF++ + -llnl_gamma 4.5 + log_k +4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 +# Enthalpy of formation: -242 kcal/mol + -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Ce+++ = CeF2+ + -llnl_gamma 4.0 + log_k +7.2714 + -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ +# Enthalpy of formation: -324.1 kcal/mol + -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Ce+++ = CeF3 + -llnl_gamma 3.0 + log_k +9.5144 + -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 +# Enthalpy of formation: -409.3 kcal/mol + -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Ce+++ = CeF4- + -llnl_gamma 4.0 + log_k +11.3909 + -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- +# Enthalpy of formation: -498.9 kcal/mol + -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ce+++ = CeH2PO4++ + -llnl_gamma 4.5 + log_k +9.6684 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 +# Enthalpy of formation: -480.1 kcal/mol + -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ce+++ = CeHCO3++ + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 +# Enthalpy of formation: -330.2 kcal/mol + -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Ce+++ = CeHPO4+ + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 IO3- + 1.0000 Ce+++ = CeIO3++ + -llnl_gamma 4.5 + log_k +1.9000 + -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 +# Enthalpy of formation: -225.358 kcal/mol + -analytic 3.3756e+001 2.8528e-002 1.2847e+003 -1.8042e+001 2.0036e+001 +# -Range: 0-300 + +1.0000 NO3- + 1.0000 Ce+++ = CeNO3++ + -llnl_gamma 4.5 + log_k +1.3143 + -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 +# Enthalpy of formation: -223.2 kcal/mol + -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Ce+++ = CeO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.4103 + -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ +# Enthalpy of formation: -208.9 kcal/mol + -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ce+++ = CeO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -38.758 + -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- +# Enthalpy of formation: -230.3 kcal/mol + -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ce+++ = CeO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.1503 + -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H +# Enthalpy of formation: -249.5 kcal/mol + -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Ce+++ = CeOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.4206 + -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 +# Enthalpy of formation: -218.2 kcal/mol + -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Ce++++ = CeOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k +3.2049 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Ce+++ = CePO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.9718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ce+++ = CeSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ +# Enthalpy of formation: -380.2 kcal/mol + -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Co++ = Co(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.1468 + -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2 +# Enthalpy of formation: -251.46 kcal/mol + -analytic -2.0661e+001 2.9014e-003 -2.2146e+003 5.1702e+000 6.4968e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Co++ = Co(Acetate)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.281 + -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3- +# Enthalpy of formation: -373.73 kcal/mol + -analytic 6.3384e+001 -4.0669e-003 -1.4715e+004 -1.9518e+001 2.1524e+006 +# -Range: 0-300 + +2.0000 HS- + 1.0000 Co++ = Co(HS)2 + -llnl_gamma 3.0 + log_k +9.0306 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Co++ = Co(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -18.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Co++ = Co(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -45.7803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 2.0000 Co++ = Co2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -11.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 4.0000 Co++ = Co4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -30.3803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Co++ = CoBr2 + -llnl_gamma 3.0 + log_k -0.0358 + -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2 +# Enthalpy of formation: -301.73 kJ/mol + -analytic 5.8731e+000 8.0908e-004 -1.8986e+002 -2.2295e+000 -3.2261e+000 +# -Range: 0-200 + +1.0000 Co++ + 1.0000 HAcetate = CoAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.2985 + -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+ +# Enthalpy of formation: -132.08 kcal/mol + -analytic -5.4858e+000 1.9147e-003 -1.1292e+003 9.0555e-001 2.8223e+005 +# -Range: 0-300 + +1.0000 Co++ + 1.0000 Cl- = CoCl+ + -llnl_gamma 4.0 + log_k +0.1547 + -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+ +# Enthalpy of formation: -53.422 kcal/mol + -analytic 1.5234e+002 5.6958e-002 -3.3258e+003 -6.3849e+001 -5.1942e+001 +# -Range: 0-300 + +1.0000 HS- + 1.0000 Co++ = CoHS+ + -llnl_gamma 4.0 + log_k +5.9813 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 I- + 1.0000 Co++ = CoI2 + -llnl_gamma 3.0 + log_k -0.0944 + -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2 +# Enthalpy of formation: -168.785 kJ/mol + -analytic 3.6029e+001 1.0128e-002 -1.1219e+003 -1.4301e+001 -1.9064e+001 +# -Range: 0-200 + +1.0000 NO3- + 1.0000 Co++ = CoNO3+ + -llnl_gamma 4.0 + log_k +0.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Co++ + S2O3-- = CoS2O3 + -llnl_gamma 3.0 + log_k 0.8063 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Co++ = CoSO4 + -llnl_gamma 3.0 + log_k +0.0436 + -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4 +# Enthalpy of formation: -967.375 kJ/mol + -analytic 2.4606e+000 1.0086e-003 -6.1450e+001 -1.0148e+000 -1.0444e+000 +# -Range: 0-200 + +1.0000 SeO4-- + 1.0000 Co++ = CoSeO4 + -llnl_gamma 3.0 + log_k +2.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Cr+++ = Cr(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Cr+++ = Cr(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -18 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Cr+++ = Cr(OH)4- +4.0000 H+ + -llnl_gamma 4.0 + log_k -27.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Cr+++ = Cr2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -5.06 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 2.0000 CrO4-- = Cr2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +14.5192 + -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2 +# Enthalpy of formation: -356.2 kcal/mol + -analytic 1.3749e+002 6.5773e-002 -7.9472e+002 -5.6525e+001 -1.2441e+001 +# -Range: 0-300 + +4.0000 H2O + 3.0000 Cr+++ = Cr3(OH)4+5 +4.0000 H+ + -llnl_gamma 6.0 + log_k -8.15 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cr+++ + 1.0000 Br- = CrBr++ + -llnl_gamma 4.5 + log_k -2.7813 + -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2 +# Enthalpy of formation: -78.018 kcal/mol + -analytic 9.4384e+001 3.4704e-002 -3.6750e+003 -3.8461e+001 -5.7373e+001 +# -Range: 0-300 + +1.0000 Cr+++ + 1.0000 Cl- = CrCl++ + -llnl_gamma 4.5 + log_k -0.149 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Cr+++ = CrCl2+ + -llnl_gamma 4.0 + log_k +0.1596 + -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+ +# Enthalpy of formation: -126.997 kcal/mol + -analytic 2.0114e+002 7.3878e-002 -6.2218e+003 -8.1677e+001 -9.7144e+001 +# -Range: 0-300 + +1.0000 Cl- + 2.000 H+ + 1.0000 CrO4-- = CrO3Cl- + 1.0000 H2O + -llnl_gamma 4.0 + log_k 7.5270 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- +# Enthalpy of formation: -0 kcal/mol + -analytic 2.7423e+002 1.0013e-001 -6.0072e+003 -1.1168e+002 -9.3817e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Cr+++ = CrOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -4 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Cs+ = Cs(Acetate)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.771 + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2- +# Enthalpy of formation: -293.57 kcal/mol + -analytic -1.6956e+002 -4.0378e-002 4.5773e+003 6.3241e+001 7.1475e+001 +# -Range: 0-300 + +1.0000 Cs+ + 1.0000 Br- = CsBr + -llnl_gamma 3.0 + log_k -0.2712 + -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr +# Enthalpy of formation: -88.09 kcal/mol + -analytic 1.2064e+002 3.2000e-002 -3.8770e+003 -4.7458e+001 -6.0533e+001 +# -Range: 0-300 + +1.0000 Cs+ + 1.0000 HAcetate = CsAcetate +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.7352 + -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate +# Enthalpy of formation: -176.32 kcal/mol + -analytic 2.4280e+001 -2.8642e-003 -3.1339e+003 -8.1616e+000 2.2684e+005 +# -Range: 0-300 + +1.0000 Cs+ + 1.0000 Cl- = CsCl + -llnl_gamma 3.0 + log_k -0.1385 + -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl +# Enthalpy of formation: -100.95 kcal/mol + -analytic 1.2472e+002 3.3730e-002 -3.9130e+003 -4.9212e+001 -6.1096e+001 +# -Range: 0-300 + +1.0000 I- + 1.0000 Cs+ = CsI + -llnl_gamma 3.0 + log_k +0.2639 + -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI +# Enthalpy of formation: -76.84 kcal/mol + -analytic 1.1555e+002 3.1419e-002 -3.3496e+003 -4.5828e+001 -5.2302e+001 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Cu++ = Cu(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -5.8824 + -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2 +# Enthalpy of formation: -222.69 kcal/mol + -analytic -2.6689e+001 1.8048e-003 -1.8244e+003 7.7008e+000 6.5408e+005 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Cu+ = Cu(Acetate)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.2139 + -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2- +# Enthalpy of formation: -219.74 kcal/mol + -analytic -3.2712e+002 -5.9087e-002 1.1386e+004 1.2017e+002 1.7777e+002 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Cu++ = Cu(Acetate)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -9.3788 + -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3- +# Enthalpy of formation: -345.32 kcal/mol + -analytic 3.9475e+001 -6.2867e-003 -1.3233e+004 -1.0643e+001 2.1121e+006 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Cu++ = Cu(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.4757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 NH3 + 1.0000 Cu++ = Cu(NH3)2++ + -llnl_gamma 4.5 + log_k +7.4512 + -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2 +# Enthalpy of formation: -142.112 kJ/mol + -analytic 1.1526e+002 4.8192e-003 -2.5139e+003 -4.0733e+001 -3.9261e+001 +# -Range: 0-300 + +3.0000 NH3 + 1.0000 Cu++ = Cu(NH3)3++ + -llnl_gamma 4.5 + log_k +10.2719 + -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2 +# Enthalpy of formation: -245.6 kJ/mol + -analytic 1.3945e+002 -3.8236e-004 -2.8137e+003 -4.8336e+001 -4.3946e+001 +# -Range: 0-300 + +2.0000 NO2- + 1.0000 Cu++ = Cu(NO2)2 + -llnl_gamma 3.0 + log_k +3.0300 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cu+ + 1.0000 HAcetate = CuAcetate +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.4274 + -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate +# Enthalpy of formation: -99.97 kcal/mol + -analytic 6.3784e+000 -4.5464e-004 -1.9995e+003 -2.8359e+000 2.7224e+005 +# -Range: 0-300 + +1.0000 Cu++ + 1.0000 HAcetate = CuAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.5252 + -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+ +# Enthalpy of formation: -103.12 kcal/mol + -analytic -1.4930e+001 5.1278e-004 -3.4874e+002 4.3605e+000 2.3504e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 HCO3- + 1.0000 Cu++ = CuCO3(OH)2-- +3.0000 H+ + -llnl_gamma 4.0 + log_k -23.444 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Cu++ = CuCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -3.3735 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cu++ + 1.0000 Cl- = CuCl+ + -llnl_gamma 4.0 + log_k +0.4370 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Cu++ = CuCl2 + -llnl_gamma 3.0 + log_k +0.1585 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Cu+ = CuCl2- + -llnl_gamma 4.0 + log_k +4.8212 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Cu+ = CuCl3-- + -llnl_gamma 4.0 + log_k +5.6289 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Cu++ = CuCl4-- + -llnl_gamma 4.0 + log_k -4.5681 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 F- + 1.0000 Cu++ = CuF+ + -llnl_gamma 4.0 + log_k +1.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Cu++ = CuH2PO4+ + -llnl_gamma 4.0 + log_k +8.9654 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Cu++ = CuHPO4 + -llnl_gamma 3.0 + log_k +4.0600 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NH3 + 1.0000 Cu++ = CuNH3++ + -llnl_gamma 4.5 + log_k +4.0400 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO2- + 1.0000 Cu++ = CuNO2+ + -llnl_gamma 4.0 + log_k +2.0200 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Cu++ = CuO2-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -39.4497 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Cu++ = CuOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.2875 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Cu++ = CuPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.4718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Cu++ = CuSO4 + -llnl_gamma 0.0 + log_k +2.3600 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Dy+++ = Dy(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+ +# Enthalpy of formation: -405.71 kcal/mol + -analytic -2.7249e+001 2.7507e-003 -1.7500e+003 7.9356e+000 6.8668e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Dy+++ = Dy(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3 +# Enthalpy of formation: -526.62 kcal/mol + -analytic -2.4199e+001 6.2065e-003 -2.8937e+003 5.0176e+000 1.0069e+006 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Dy+++ = Dy(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.4576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Dy+++ = Dy(HPO4)2- + -llnl_gamma 4.0 + log_k +9.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with DyO2- +#4.0000 H2O + 1.0000 Dy+++ = Dy(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -33.4803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Dy+++ = Dy(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.4437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Dy+++ = Dy(SO4)2- + -llnl_gamma 4.0 + log_k +5.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Dy+++ + 1.0000 HAcetate = DyAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2 +# Enthalpy of formation: -286.15 kcal/mol + -analytic -1.3635e+001 1.7329e-003 -9.4636e+002 4.0900e+000 3.6282e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Dy+++ = DyCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.3324 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+ +# Enthalpy of formation: -310.1 kcal/mol + -analytic 2.3742e+002 5.4342e-002 -6.9953e+003 -9.3949e+001 -1.0922e+002 +# -Range: 0-300 + +1.0000 Dy+++ + 1.0000 Cl- = DyCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2 +# Enthalpy of formation: -203.2 kcal/mol + -analytic 6.9134e+001 3.7129e-002 -1.3839e+003 -3.0432e+001 -2.1615e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Dy+++ = DyCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+ +# Enthalpy of formation: -242.2 kcal/mol + -analytic 1.8868e+002 7.7901e-002 -4.3528e+003 -7.9735e+001 -6.7978e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Dy+++ = DyCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3 +# Enthalpy of formation: -284.2 kcal/mol + -analytic 3.6761e+002 1.2471e-001 -9.0651e+003 -1.5147e+002 -1.4156e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Dy+++ = DyCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4- +# Enthalpy of formation: -329.6 kcal/mol + -analytic 3.9134e+002 1.2288e-001 -9.2351e+003 -1.6078e+002 -1.4422e+002 +# -Range: 0-300 + +1.0000 F- + 1.0000 Dy+++ = DyF++ + -llnl_gamma 4.5 + log_k +4.6619 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2 +# Enthalpy of formation: -241.1 kcal/mol + -analytic 9.1120e+001 4.1193e-002 -2.3302e+003 -3.6734e+001 -3.6388e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Dy+++ = DyF2+ + -llnl_gamma 4.0 + log_k +8.1510 + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ +# Enthalpy of formation: -323.8 kcal/mol + -analytic 2.1325e+002 8.2483e-002 -4.5864e+003 -8.6587e+001 -7.1629e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Dy+++ = DyF3 + -llnl_gamma 3.0 + log_k +10.7605 + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3 +# Enthalpy of formation: -409.8 kcal/mol + -analytic 3.9766e+002 1.3143e-001 -8.5607e+003 -1.6056e+002 -1.3370e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Dy+++ = DyF4- + -llnl_gamma 4.0 + log_k +12.8569 + -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4- +# Enthalpy of formation: -500.8 kcal/mol + -analytic 4.1672e+002 1.2922e-001 -7.4445e+003 -1.6867e+002 -1.1629e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Dy+++ = DyH2PO4++ + -llnl_gamma 4.5 + log_k +9.3751 + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2 +# Enthalpy of formation: -479.7 kcal/mol + -analytic 9.8183e+001 6.2578e-002 7.1784e+002 -4.4383e+001 1.1172e+001 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Dy+++ = DyHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2 +# Enthalpy of formation: -329.7 kcal/mol + -analytic 2.8465e+001 3.0703e-002 3.9229e+002 -1.5036e+001 6.1127e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Dy+++ = DyHPO4+ + -llnl_gamma 4.0 + log_k +5.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Dy+++ = DyNO3++ + -llnl_gamma 4.5 + log_k +0.1415 + -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2 +# Enthalpy of formation: -223.2 kcal/mol + -analytic 6.4353e+000 2.4556e-002 2.5866e+003 -8.9975e+000 4.0359e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Dy+++ = DyO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.1171 + -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ +# Enthalpy of formation: -209 kcal/mol + -analytic 1.9069e+002 3.0358e-002 -1.3796e+004 -6.8532e+001 -2.1532e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Dy+++ = DyO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -33.4804 + -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2- +# Enthalpy of formation: -237.7 kcal/mol + -analytic 7.7395e+001 4.4204e-004 -1.3570e+004 -2.4546e+001 -4.2320e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Dy+++ = DyO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.8309 + -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H +# Enthalpy of formation: -251.1 kcal/mol + -analytic 3.3576e+002 4.6004e-002 -2.2868e+004 -1.2027e+002 -3.5693e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Dy+++ = DyOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.8342 + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2 +# Enthalpy of formation: -216.5 kcal/mol + -analytic 7.0856e+001 1.2473e-002 -6.2419e+003 -2.4841e+001 -9.7420e+001 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Dy+++ = DyPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Dy+++ = DySO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ +# Enthalpy of formation: -379 kcal/mol + -analytic 3.0672e+002 8.6459e-002 -9.0386e+003 -1.2063e+002 -1.4113e+002 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Er+++ = Er(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+ +# Enthalpy of formation: -408.54 kcal/mol + -analytic -3.1458e+001 1.4715e-003 -1.0556e+003 9.1586e+000 6.1669e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Er+++ = Er(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3 +# Enthalpy of formation: -529.99 kcal/mol + -analytic -2.1575e+001 5.9740e-003 -2.0489e+003 3.3624e+000 8.8933e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Er+++ = Er(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Er+++ = Er(HPO4)2- + -llnl_gamma 4.0 + log_k +10.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with ErO2- +#4.0000 H2O + 1.0000 Er+++ = Er(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -32.5803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Er+++ = Er(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Er+++ = Er(SO4)2- + -llnl_gamma 4.0 + log_k +5.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Er+++ + 1.0000 HAcetate = ErAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2 +# Enthalpy of formation: -288.52 kcal/mol + -analytic -1.2519e+001 1.5558e-003 -8.5344e+002 3.5918e+000 3.4888e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Er+++ = ErCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.1858 + -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+ +# Enthalpy of formation: -312.6 kcal/mol + -analytic 2.3838e+002 5.4549e-002 -6.9433e+003 -9.4373e+001 -1.0841e+002 +# -Range: 0-300 + +1.0000 Er+++ + 1.0000 Cl- = ErCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2 +# Enthalpy of formation: -205.4 kcal/mol + -analytic 7.4113e+001 3.7462e-002 -1.5300e+003 -3.2257e+001 -2.3896e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Er+++ = ErCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+ +# Enthalpy of formation: -244.7 kcal/mol + -analytic 2.0259e+002 7.8907e-002 -4.8271e+003 -8.4835e+001 -7.5382e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Er+++ = ErCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3 +# Enthalpy of formation: -287.1 kcal/mol + -analytic 3.9721e+002 1.2757e-001 -1.0045e+004 -1.6244e+002 -1.5686e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Er+++ = ErCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4- +# Enthalpy of formation: -333.2 kcal/mol + -analytic 4.3471e+002 1.2627e-001 -1.0669e+004 -1.7677e+002 -1.6660e+002 +# -Range: 0-300 + +1.0000 F- + 1.0000 Er+++ = ErF++ + -llnl_gamma 4.5 + log_k +4.7352 + -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2 +# Enthalpy of formation: -242.9 kcal/mol + -analytic 9.7079e+001 4.1707e-002 -2.6028e+003 -3.8805e+001 -4.0643e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Er+++ = ErF2+ + -llnl_gamma 4.0 + log_k +8.2976 + -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+ +# Enthalpy of formation: -325.7 kcal/mol + -analytic 2.2892e+002 8.3842e-002 -5.2174e+003 -9.2172e+001 -8.1481e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Er+++ = ErF3 + -llnl_gamma 3.0 + log_k +10.9071 + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3 +# Enthalpy of formation: -411.9 kcal/mol + -analytic 4.2782e+002 1.3425e-001 -9.7064e+003 -1.7148e+002 -1.5158e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Er+++ = ErF4- + -llnl_gamma 4.0 + log_k +13.0768 + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4- +# Enthalpy of formation: -503.5 kcal/mol + -analytic 4.6524e+002 1.3372e-001 -9.1895e+003 -1.8636e+002 -1.4353e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Er+++ = ErH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2 +# Enthalpy of formation: -482.2 kcal/mol + -analytic 1.0254e+002 6.2786e-002 6.3590e+002 -4.6029e+001 9.8920e+000 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Er+++ = ErHCO3++ + -llnl_gamma 4.5 + log_k +1.7724 + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2 +# Enthalpy of formation: -332.2 kcal/mol + -analytic 3.2450e+001 3.0822e-002 3.1601e+002 -1.6528e+001 4.9212e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Er+++ = ErHPO4+ + -llnl_gamma 4.0 + log_k +5.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Er+++ = ErNO3++ + -llnl_gamma 4.5 + log_k +0.1415 + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2 +# Enthalpy of formation: -226 kcal/mol + -analytic 1.0381e+001 2.4710e-002 2.5752e+003 -1.0596e+001 4.0181e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Er+++ = ErO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.9705 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+ +# Enthalpy of formation: -211.6 kcal/mol + -analytic 1.7556e+002 2.8655e-002 -1.3134e+004 -6.3050e+001 -2.0499e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Er+++ = ErO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.6008 + -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2- +# Enthalpy of formation: -241.5 kcal/mol + -analytic 1.4987e+002 9.1241e-003 -1.8521e+004 -4.9740e+001 -2.8905e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Er+++ = ErO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.3178 + -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H +# Enthalpy of formation: -254.3 kcal/mol + -analytic 3.1493e+002 4.4381e-002 -2.1821e+004 -1.1287e+002 -3.4059e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Er+++ = ErOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.7609 + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 5.7142e+001 1.0986e-002 -5.6684e+003 -1.9867e+001 -8.8467e+001 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Er+++ = ErPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.3782 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Er+++ = ErSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+ +# Enthalpy of formation: -381.048 kcal/mol + -analytic 3.0363e+002 8.5667e-002 -8.9667e+003 -1.1942e+002 -1.4001e+002 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Eu+++ = Eu(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.6912 + -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+ +# Enthalpy of formation: -383.67 kcal/mol + -analytic -2.7589e+001 1.5772e-003 -1.1008e+003 7.9899e+000 5.6652e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Eu+++ = Eu(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -7.9824 + -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3 +# Enthalpy of formation: -504.32 kcal/mol + -analytic -3.7470e+001 1.9276e-003 -1.0318e+003 9.7078e+000 7.4558e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.3993 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)3--- +3.0000 H+ + -llnl_gamma 4.0 + log_k -16.8155 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Eu+++ = Eu(HPO4)2- + -llnl_gamma 4.0 + log_k +9.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with EuO+ +#2.0000 H2O + 1.0000 Eu+++ = Eu(OH)2+ +2.0000 H+ +# -llnl_gamma 4.0 +# log_k -14.8609 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2+ +## Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 HCO3- + 1.0000 Eu+++ = Eu(OH)2CO3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -17.8462 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with EuO2H +#3.0000 H2O + 1.0000 Eu+++ = Eu(OH)3 +3.0000 H+ +# -llnl_gamma 3.0 +# log_k -24.1253 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)3 +## Enthalpy of formation: -0 kcal/mol + +# Redundant with EuO2- +#4.0000 H2O + 1.0000 Eu+++ = Eu(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -36.5958 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Eu+++ = Eu(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.9837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Eu+++ = Eu(SO4)2- + -llnl_gamma 4.0 + log_k +5.4693 + -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2- +# Enthalpy of formation: -2399 kJ/mol + -analytic 4.5178e+002 1.2285e-001 -1.3400e+004 -1.7697e+002 -2.0922e+002 +# -Range: 0-300 + +2.0000 H2O + 2.0000 Eu+++ = Eu2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -6.9182 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Eu+++ + 1.0000 Br- = EuBr++ + -llnl_gamma 4.5 + log_k +0.5572 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Eu+++ = EuBr2+ + -llnl_gamma 4.0 + log_k +0.2145 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Eu+++ + 1.0000 BrO3- = EuBrO3++ + -llnl_gamma 4.5 + log_k +4.5823 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Eu+++ + 1.0000 HAcetate = EuAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -1.9571 + -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2 +# Enthalpy of formation: -264.28 kcal/mol + -analytic -1.5090e+001 1.0352e-003 -6.4435e+002 4.6225e+000 3.1649e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Eu+++ = EuCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+ +# Enthalpy of formation: -287.9 kcal/mol + -analytic 2.3548e+002 5.3819e-002 -6.9908e+003 -9.3137e+001 -1.0915e+002 +# -Range: 0-300 + +1.0000 Eu++ + 1.0000 Cl- = EuCl+ + -llnl_gamma 4.0 + log_k +0.3819 + -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ +# Enthalpy of formation: -164 kcal/mol + -analytic 6.8695e+001 3.7619e-002 -1.0809e+003 -3.0665e+001 -1.6887e+001 +# -Range: 0-300 + +1.0000 Eu+++ + 1.0000 Cl- = EuCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2 +# Enthalpy of formation: -181.3 kcal/mol + -analytic 7.9275e+001 3.7878e-002 -1.7895e+003 -3.4041e+001 -2.7947e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Eu++ = EuCl2 + -llnl_gamma 3.0 + log_k +1.2769 + -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2 +# Enthalpy of formation: -204.6 kcal/mol + -analytic 1.0474e+002 6.7132e-002 -7.0448e+002 -4.8928e+001 -1.1024e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Eu+++ = EuCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+ +# Enthalpy of formation: -220.1 kcal/mol + -analytic 2.1758e+002 8.0336e-002 -5.5499e+003 -9.0087e+001 -8.6665e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Eu+++ = EuCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3 +# Enthalpy of formation: -261.8 kcal/mol + -analytic 4.2075e+002 1.2890e-001 -1.1288e+004 -1.7043e+002 -1.7627e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Eu++ = EuCl3- + -llnl_gamma 4.0 + log_k +2.0253 + -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3- +# Enthalpy of formation: -246.8 kcal/mol + -analytic 1.1546e+001 6.4683e-002 3.7299e+003 -1.6672e+001 5.8196e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Eu+++ = EuCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4- +# Enthalpy of formation: -306.8 kcal/mol + -analytic 4.8122e+002 1.3081e-001 -1.2950e+004 -1.9302e+002 -2.0222e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Eu++ = EuCl4-- + -llnl_gamma 4.0 + log_k +2.8470 + -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 +# Enthalpy of formation: -290.6 kcal/mol + -analytic -1.2842e+002 5.0789e-002 9.8815e+003 3.3565e+001 1.5423e+002 +# -Range: 0-300 + +1.0000 F- + 1.0000 Eu++ = EuF+ + -llnl_gamma 4.0 + log_k -1.3487 + -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+ +# Enthalpy of formation: -202.2 kcal/mol + -analytic 6.2412e+001 3.5839e-002 -1.3660e+003 -2.8223e+001 -2.1333e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Eu+++ = EuF++ + -llnl_gamma 4.5 + log_k +4.4420 + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 +# Enthalpy of formation: -219.2 kcal/mol + -analytic 1.0063e+002 4.1834e-002 -2.7355e+003 -4.0195e+001 -4.2714e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Eu++ = EuF2 + -llnl_gamma 3.0 + log_k -2.0378 + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2 +# Enthalpy of formation: -282.2 kcal/mol + -analytic 1.2065e+002 7.1705e-002 -1.7998e+003 -5.5760e+001 -2.8121e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Eu+++ = EuF2+ + -llnl_gamma 4.0 + log_k +7.7112 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+ +# Enthalpy of formation: -301.7 kcal/mol + -analytic 2.4099e+002 8.4714e-002 -5.7702e+003 -9.6640e+001 -9.0109e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Eu+++ = EuF3 + -llnl_gamma 3.0 + log_k +10.1741 + -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3 +# Enthalpy of formation: -387.3 kcal/mol + -analytic 4.5022e+002 1.3560e-001 -1.0801e+004 -1.7951e+002 -1.6867e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Eu++ = EuF3- + -llnl_gamma 4.0 + log_k -2.5069 + -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3- +# Enthalpy of formation: -365.7 kcal/mol + -analytic -2.8441e+001 5.5972e-002 4.4573e+003 -2.2782e+000 6.9558e+001 +# -Range: 0-300 + +4.0000 F- + 1.0000 Eu+++ = EuF4- + -llnl_gamma 4.0 + log_k +12.1239 + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4- +# Enthalpy of formation: -477.8 kcal/mol + -analytic 5.0246e+002 1.3629e-001 -1.1092e+004 -1.9952e+002 -1.7323e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Eu++ = EuF4-- + -llnl_gamma 4.0 + log_k -2.8294 + -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 +# Enthalpy of formation: -455.7 kcal/mol + -analytic -1.8730e+002 3.9237e-002 1.2303e+004 5.3179e+001 1.9204e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Eu+++ = EuH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2 +# Enthalpy of formation: -457.6 kcal/mol + -analytic 1.0873e+002 6.3416e-002 2.7202e+002 -4.8113e+001 4.2122e+000 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Eu+++ = EuHCO3++ + -llnl_gamma 4.5 + log_k +1.6258 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2 +# Enthalpy of formation: -307.5 kcal/mol + -analytic 3.9266e+001 3.1608e-002 -9.8731e+001 -1.8875e+001 -1.5524e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Eu+++ = EuHPO4+ + -llnl_gamma 4.0 + log_k +5.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 IO3- + 1.0000 Eu+++ = EuIO3++ + -llnl_gamma 4.5 + log_k +2.1560 + -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 +# Enthalpy of formation: -814.927 kJ/mol + -analytic 1.4970e+002 4.7369e-002 -4.1559e+003 -5.9687e+001 -6.4893e+001 +# -Range: 0-300 + +1.0000 NO3- + 1.0000 Eu+++ = EuNO3++ + -llnl_gamma 4.5 + log_k +0.8745 + -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2 +# Enthalpy of formation: -201.8 kcal/mol + -analytic 1.7398e+001 2.5467e-002 2.2683e+003 -1.2810e+001 3.5389e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Eu+++ = EuO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+ +# Enthalpy of formation: -186.5 kcal/mol + -analytic 1.8876e+002 3.0194e-002 -1.3836e+004 -6.7770e+001 -2.1595e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Eu+++ = EuO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -34.5066 + -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2- +# Enthalpy of formation: -214.1 kcal/mol + -analytic 7.5244e+001 3.7089e-004 -1.3587e+004 -2.3859e+001 -4.6713e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Eu+++ = EuO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.4173 + -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H +# Enthalpy of formation: -228.2 kcal/mol + -analytic 3.6754e+002 5.3868e-002 -2.4034e+004 -1.3272e+002 -3.7514e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOH(CO3)2-- +3.0000 H+ + -llnl_gamma 4.0 + log_k -15.176 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Eu+++ = EuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2 +# Enthalpy of formation: -194.373 kcal/mol + -analytic 6.7691e+001 1.2066e-002 -6.1871e+003 -2.3617e+001 -9.6563e+001 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOHCO3 +2.0000 H+ + -llnl_gamma 3.0 + log_k -8.4941 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Eu+++ = EuPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.1218 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Eu+++ = EuSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ +# Enthalpy of formation: -347.2 kcal/mol + -analytic 3.0587e+002 8.6208e-002 -9.0387e+003 -1.2026e+002 -1.4113e+002 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Fe++ = Fe(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.0295 + -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2 +# Enthalpy of formation: -259.1 kcal/mol + -analytic -2.9862e+001 1.3901e-003 -1.6908e+003 8.6283e+000 6.0125e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Fe++ = Fe(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -20.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Fe+++ = Fe(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Fe+++ = Fe(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -12 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Fe++ = Fe(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -31 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Fe+++ = Fe(OH)4- +4.0000 H+ + -llnl_gamma 4.0 + log_k -21.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Fe++ = Fe(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -46 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Fe+++ = Fe(SO4)2- + -llnl_gamma 4.0 + log_k +3.2137 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Fe+++ = Fe2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -2.95 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Fe+++ = Fe3(OH)4+5 +4.0000 H+ + -llnl_gamma 6.0 + log_k -6.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Fe++ + 1.0000 HAcetate = FeAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.4671 + -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+ +# Enthalpy of formation: -139.06 kcal/mol + -analytic -1.3781e+001 9.6253e-004 -7.5310e+002 4.0135e+000 2.3416e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Fe++ = FeCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -5.5988 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Fe+++ = FeCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -0.6088 + -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ +# Enthalpy of formation: -188.748 kcal/mol + -analytic 1.7100e+002 8.0413e-002 -4.3217e+002 -7.8449e+001 -6.7948e+000 +# -Range: 0-300 + +1.0000 Fe++ + 1.0000 Cl- = FeCl+ + -llnl_gamma 4.0 + log_k -0.1605 + -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+ +# Enthalpy of formation: -61.26 kcal/mol + -analytic 8.2435e+001 3.7755e-002 -1.4765e+003 -3.5918e+001 -2.3064e+001 +# -Range: 0-300 + +1.0000 Fe+++ + 1.0000 Cl- = FeCl++ + -llnl_gamma 4.5 + log_k -0.8108 + -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2 +# Enthalpy of formation: -180.018 kJ/mol + -analytic 1.6186e+002 5.9436e-002 -5.1913e+003 -6.5852e+001 -8.1053e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Fe++ = FeCl2 + -llnl_gamma 3.0 + log_k -2.4541 + -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2 +# Enthalpy of formation: -100.37 kcal/mol + -analytic 1.9171e+002 7.8070e-002 -4.1048e+003 -8.2292e+001 -6.4108e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Fe+++ = FeCl2+ + -llnl_gamma 4.0 + log_k +2.1300 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Fe+++ = FeCl4- + -llnl_gamma 4.0 + log_k -0.79 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Fe++ = FeCl4-- + -llnl_gamma 4.0 + log_k -1.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2 +# Enthalpy of formation: -0 kcal/mol + -analytic -2.4108e+002 -6.0086e-003 9.7979e+003 8.4084e+001 1.5296e+002 +# -Range: 0-300 + +1.0000 Fe++ + 1.0000 F- = FeF+ + -llnl_gamma 4.0 + log_k +1.3600 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Fe+++ + 1.0000 F- = FeF++ + -llnl_gamma 4.5 + log_k +4.1365 + -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2 +# Enthalpy of formation: -370.601 kJ/mol + -analytic 1.7546e+002 6.3754e-002 -4.3166e+003 -7.1052e+001 -6.7408e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Fe+++ = FeF2+ + -llnl_gamma 4.0 + log_k +8.3498 + -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ +# Enthalpy of formation: -696.298 kJ/mol + -analytic 2.9080e+002 1.0393e-001 -7.2118e+003 -1.1688e+002 -1.1262e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe++ = FeH2PO4+ + -llnl_gamma 4.0 + log_k +2.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe+++ = FeH2PO4++ + -llnl_gamma 4.5 + log_k +4.1700 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Fe++ = FeHCO3+ + -llnl_gamma 4.0 + log_k +2.7200 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Fe++ = FeHPO4 + -llnl_gamma 3.0 + log_k +3.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Fe+++ = FeHPO4+ + -llnl_gamma 4.0 + log_k +10.1800 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO2- + 1.0000 Fe+++ = FeNO2++ + -llnl_gamma 4.5 + log_k +3.1500 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Fe+++ = FeNO3++ + -llnl_gamma 4.5 + log_k +1.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Fe++ = FeOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -9.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Fe+++ = FeOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.19 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Fe++ = FePO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -4.3918 + -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Fe++ = FeSO4 + -llnl_gamma 3.0 + log_k +2.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Fe+++ = FeSO4+ + -llnl_gamma 4.0 + log_k +1.9276 + -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+ +# Enthalpy of formation: -932.001 kJ/mol + -analytic 2.5178e+002 1.0080e-001 -6.0977e+003 -1.0483e+002 -9.5223e+001 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Gd+++ = Gd(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+ +# Enthalpy of formation: -401.74 kcal/mol + -analytic -4.3124e+001 1.2995e-004 -4.3494e+002 1.3677e+001 5.1224e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Gd+++ = Gd(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3 +# Enthalpy of formation: -521.58 kcal/mol + -analytic -8.8296e+001 -5.0939e-003 1.2268e+003 2.8513e+001 6.0745e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Gd+++ = Gd(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.5576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Gd+++ = Gd(HPO4)2- + -llnl_gamma 4.0 + log_k +9.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with GdO2- +#4.0000 H2O + 1.0000 Gd+++ = Gd(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -33.8803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Gd+++ = Gd(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.9437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Gd+++ = Gd(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Gd+++ + 1.0000 HAcetate = GdAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2 +# Enthalpy of formation: -283.1 kcal/mol + -analytic -1.4118e+001 1.6660e-003 -7.5206e+002 4.2614e+000 3.1187e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Gd+++ = GdCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+ +# Enthalpy of formation: -307.6 kcal/mol + -analytic 2.3628e+002 5.4100e-002 -7.0746e+003 -9.3413e+001 -1.1046e+002 +# -Range: 0-300 + +1.0000 Gd+++ + 1.0000 Cl- = GdCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2 +# Enthalpy of formation: -200.6 kcal/mol + -analytic 8.0750e+001 3.8524e-002 -1.8591e+003 -3.4621e+001 -2.9034e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Gd+++ = GdCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ +# Enthalpy of formation: -239 kcal/mol + -analytic 2.1754e+002 8.0996e-002 -5.6121e+003 -9.0067e+001 -8.7635e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Gd+++ = GdCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3 +# Enthalpy of formation: -280.2 kcal/mol + -analytic 4.1398e+002 1.2829e-001 -1.1230e+004 -1.6770e+002 -1.7535e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Gd+++ = GdCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4- +# Enthalpy of formation: -324.3 kcal/mol + -analytic 4.7684e+002 1.3157e-001 -1.3068e+004 -1.9118e+002 -2.0405e+002 +# -Range: 0-300 + +1.0000 Gd+++ + 1.0000 F- = GdF++ + -llnl_gamma 4.5 + log_k +4.5886 + -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2 +# Enthalpy of formation: -239.3 kcal/mol + -analytic 1.0060e+002 4.2181e-002 -2.6024e+003 -4.0347e+001 -4.0637e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Gd+++ = GdF2+ + -llnl_gamma 4.0 + log_k +7.9311 + -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+ +# Enthalpy of formation: -321.8 kcal/mol + -analytic 2.3793e+002 8.4732e-002 -5.4950e+003 -9.5689e+001 -8.5815e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Gd+++ = GdF3 + -llnl_gamma 3.0 + log_k +10.4673 + -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3 +# Enthalpy of formation: -407.4 kcal/mol + -analytic 4.4257e+002 1.3500e-001 -1.0377e+004 -1.7680e+002 -1.6205e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Gd+++ = GdF4- + -llnl_gamma 4.0 + log_k +12.4904 + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4- +# Enthalpy of formation: -497.3 kcal/mol + -analytic 4.9026e+002 1.3534e-001 -1.0586e+004 -1.9501e+002 -1.6533e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Gd+++ = GdH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2 +# Enthalpy of formation: -476.6 kcal/mol + -analytic 1.1058e+002 6.4124e-002 1.3451e+002 -4.8758e+001 2.0660e+000 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Gd+++ = GdHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2 +# Enthalpy of formation: -326.7 kcal/mol + -analytic 4.1973e+001 3.2521e-002 -2.3475e+002 -1.9864e+001 -3.6757e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Gd+++ = GdHPO4+ + -llnl_gamma 4.0 + log_k -185.109 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Gd+++ = GdNO3++ + -llnl_gamma 4.5 + log_k +0.4347 + -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2 +# Enthalpy of formation: -219.8 kcal/mol + -analytic 2.0253e+001 2.6372e-002 1.8785e+003 -1.3723e+001 2.9306e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Gd+++ = GdO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+ +# Enthalpy of formation: -205.5 kcal/mol + -analytic 2.0599e+002 3.2521e-002 -1.4547e+004 -7.4048e+001 -2.2705e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Gd+++ = GdO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -34.4333 + -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- +# Enthalpy of formation: -233 kcal/mol + -analytic 1.2067e+002 6.6276e-003 -1.5531e+004 -4.0448e+001 -4.3587e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Gd+++ = GdO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.2707 + -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H +# Enthalpy of formation: -247.2 kcal/mol + -analytic 3.6324e+002 4.7938e-002 -2.4275e+004 -1.2988e+002 -3.7889e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Gd+++ = GdOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2 +# Enthalpy of formation: -213.4 kcal/mol + -analytic 8.3265e+001 1.4153e-002 -6.8229e+003 -2.9301e+001 -1.0649e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Gd+++ = GdPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.1218 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Gd+++ = GdSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+ +# Enthalpy of formation: -376.8 kcal/mol + -analytic 3.0783e+002 8.6798e-002 -1.1246e+004 -1.2109e+002 -1.7557e+002 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 H+ = H(O_phthalate)- + -llnl_gamma 4.0 + log_k +5.4080 + -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 CrO4-- = H2CrO4 + -llnl_gamma 3.0 + log_k +5.1750 + -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 +# Enthalpy of formation: -200.364 kcal/mol + -analytic 4.2958e+002 1.4939e-001 -1.1474e+004 -1.7396e+002 -1.9499e+002 +# -Range: 0-200 + +2.0000 H+ + 2.0000 F- = H2F2 + -llnl_gamma 3.0 + log_k +6.7680 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 2.0000 H+ = H2P2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +12.0709 + -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2 +# Enthalpy of formation: -544.6 kcal/mol + -analytic 1.4825e+002 6.7021e-002 -2.8329e+003 -5.9251e+001 -4.4248e+001 +# -Range: 0-300 + +3.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = H2PO3F +1.0000 H2O + -llnl_gamma 3.0 + log_k +12.1047 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ = H2PO4- + -llnl_gamma 4.0 + log_k +7.2054 + -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4- +# Enthalpy of formation: -309.82 kcal/mol + -analytic 8.2149e+001 3.4077e-002 -1.0431e+003 -3.2970e+001 -1.6301e+001 +# -Range: 0-300 + +#1.0000 HS- + 1.0000 H+ = H2S +# -llnl_gamma 3.0 +# log_k +6.99 +# -analytic 1.2833e+002 5.1641e-002 -1.1681e+003 -5.3665e+001 -1.8266e+001 +# -Range: 0-300 +# these (above) H2S values are from +# Suleimenov & Seward, Geochim. Cosmochim. Acta, v. 61, p. 5187-5198. +# values below are the original Thermo.com.v8.r6.230 data from somewhere + +1.0000 HS- + 1.0000 H+ = H2S + -llnl_gamma 3.0 + log_k +6.9877 + -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S +# Enthalpy of formation: -9.001 kcal/mol + -analytic 3.9283e+001 2.8727e-002 1.3477e+003 -1.8331e+001 2.1018e+001 +# -Range: 0-300 + +2.0000 H+ + 1.0000 SO3-- = H2SO3 + -llnl_gamma 3.0 + log_k +9.2132 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 SO4-- = H2SO4 + -llnl_gamma 3.0 + log_k -1.0209 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 Se-- = H2Se + -llnl_gamma 3.0 + log_k +18.7606 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se +# Enthalpy of formation: 19.412 kJ/mol + -analytic 3.6902e+002 1.2855e-001 -5.5900e+003 -1.4946e+002 -9.5054e+001 +# -Range: 0-200 + +2.0000 H+ + 1.0000 SeO3-- = H2SeO3 + -llnl_gamma 3.0 + log_k +9.8589 + -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 +# Enthalpy of formation: -507.469 kJ/mol + -analytic 2.7850e+002 1.0460e-001 -5.4934e+003 -1.1371e+002 -9.3383e+001 +# -Range: 0-200 + +2.0000 H2O + 1.0000 SiO2 = H2SiO4-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -22.96 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 TcO4-- = H2TcO4 + -llnl_gamma 3.0 + log_k +9.0049 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = H2VO4- + 2.0000 H+ + -llnl_gamma 4.0 + log_k -7.0922 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- +# Enthalpy of formation: -0 kcal/mol + -analytic 1.7105e+001 -1.7503e-002 -4.2671e+003 -1.8910e+000 -6.6589e+001 +# -Range: 0-300 + +1.0000 H2AsO4- + 1.0000 H+ = H3AsO4 + -llnl_gamma 3.0 + log_k +2.2492 + -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4 +# Enthalpy of formation: -902.381 kJ/mol + -analytic 1.4043e+002 4.6288e-002 -3.5868e+003 -5.6560e+001 -6.0957e+001 +# -Range: 0-200 + +3.0000 H+ + 2.0000 HPO4-- = H3P2O7- +1.0000 H2O + -llnl_gamma 4.0 + log_k +14.4165 + -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7- +# Enthalpy of formation: -544.1 kcal/mol + -analytic 2.3157e+002 1.0161e-001 -4.3723e+003 -9.4050e+001 -6.8295e+001 +# -Range: 0-300 + +2.0000 H+ + 1.0000 HPO4-- = H3PO4 + -llnl_gamma 3.0 + log_k +9.3751 + -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 +# Enthalpy of formation: -307.92 kcal/mol + -analytic 1.8380e+002 6.7320e-002 -3.7792e+003 -7.3463e+001 -5.9025e+001 +# -Range: 0-300 + +8.0000 H2O + 4.0000 SiO2 = H4(H2SiO4)4---- +4.0000 H+ + -llnl_gamma 4.0 + log_k -35.94 + -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H+ + 2.0000 HPO4-- = H4P2O7 +1.0000 H2O + -llnl_gamma 3.0 + log_k +15.9263 + -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7 +# Enthalpy of formation: -2268.6 kJ/mol + -analytic 6.9026e+002 2.4309e-001 -1.6165e+004 -2.7989e+002 -2.7475e+002 +# -Range: 0-200 + +8.0000 H2O + 4.0000 SiO2 = H6(H2SiO4)4-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -13.64 + -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Al+++ = HAlO2 +3.0000 H+ + -llnl_gamma 3.0 + log_k -16.4329 + -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2 +# Enthalpy of formation: -230.73 kcal/mol + -analytic 4.2012e+001 1.9980e-002 -7.7847e+003 -1.5470e+001 -1.2149e+002 +# -Range: 0-300 + +1.0000 H2AsO3- + 1.0000 H+ = HAsO2 +1.0000 H2O + -llnl_gamma 3.0 + log_k 9.2792 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 +# Enthalpy of formation: -0 kcal/mol + -analytic 3.1290e+002 9.3052e-002 -6.5052e+003 -1.2510e+002 -1.1058e+002 +# -Range: 0-200 + +1.0000 H2AsO4- + 1.0000 H+ + 1.0000 F- = HAsO3F- +1.0000 H2O + -llnl_gamma 4.0 + log_k +46.1158 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2AsO4- = HAsO4-- +1.0000 H+ + -llnl_gamma 4.0 + log_k -6.7583 + -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2 +# Enthalpy of formation: -216.62 kcal/mol + -analytic -8.4546e+001 -3.4630e-002 1.1829e+003 3.3997e+001 1.8483e+001 +# -Range: 0-300 + +3.0000 H+ + 2.0000 HS- + 1.0000 H2AsO3- = HAsS2 +3.0000 H2O + -llnl_gamma 3.0 + log_k +30.4803 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 BrO- = HBrO + -llnl_gamma 3.0 + log_k +8.3889 + -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 Cyanide- = HCyanide + -llnl_gamma 3.0 + log_k +9.2359 + -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide +# Enthalpy of formation: 25.6 kcal/mol + -analytic 1.0536e+001 2.3105e-002 3.3038e+003 -7.7786e+000 5.1550e+001 +# -Range: 0-300 + +1.0000 H+ + 1.0000 Cl- = HCl + -llnl_gamma 3.0 + log_k -0.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction HCl +# Enthalpy of formation: -0 kcal/mol + -analytic 4.1893e+002 1.1103e-001 -1.1784e+004 -1.6697e+002 -1.8400e+002 +# -Range: 0-300 + +1.0000 H+ + 1.0000 ClO- = HClO + -llnl_gamma 3.0 + log_k +7.5692 + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 ClO2- = HClO2 + -llnl_gamma 3.0 + log_k +3.1698 + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Co++ = HCoO2- +3.0000 H+ + -llnl_gamma 4.0 + log_k -21.243 + -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 CrO4-- = HCrO4- + -llnl_gamma 4.0 + log_k +6.4944 + -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4- +# Enthalpy of formation: -209.9 kcal/mol + -analytic 4.4944e+001 3.2740e-002 1.8400e+002 -1.9722e+001 2.8578e+000 +# -Range: 0-300 + +1.0000 H+ + 1.0000 F- = HF + -llnl_gamma 3.0 + log_k +3.1681 + -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF +# Enthalpy of formation: -76.835 kcal/mol + -analytic 8.6626e+001 3.2861e-002 -2.3026e+003 -3.4559e+001 -3.5956e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 H+ = HF2- + -llnl_gamma 4.0 + log_k +2.5509 + -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2- +# Enthalpy of formation: -155.34 kcal/mol + -analytic 1.4359e+002 4.0866e-002 -4.6776e+003 -5.5574e+001 -7.3032e+001 +# -Range: 0-300 + +1.0000 IO3- + 1.0000 H+ = HIO3 + -llnl_gamma 3.0 + log_k +0.4915 + -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 N3- + 1.0000 H+ = HN3 + -llnl_gamma 3.0 + log_k +4.7001 + -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 +# Enthalpy of formation: 260.14 kJ/mol + -analytic 6.9976e+001 2.4359e-002 -7.1947e+002 -2.8339e+001 -1.2242e+001 +# -Range: 0-200 + +1.0000 NO2- + 1.0000 H+ = HNO2 + -llnl_gamma 3.0 + log_k +3.2206 + -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2 +# Enthalpy of formation: -119.382 kJ/mol + -analytic 1.9653e+000 -1.1603e-004 0.0000e+000 0.0000e+000 1.1569e+005 +# -Range: 0-200 + +1.0000 NO3- + 1.0000 H+ = HNO3 + -llnl_gamma 3.0 + log_k -1.3025 + -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3 +# Enthalpy of formation: -45.41 kcal/mol + -analytic 9.9744e+001 3.4866e-002 -3.0975e+003 -4.0830e+001 -4.8363e+001 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 H+ = HP2O7--- +1.0000 H2O + -llnl_gamma 4.0 + log_k +5.4498 + -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3 +# Enthalpy of formation: -2274.99 kJ/mol + -analytic 3.9159e+002 1.5438e-001 -8.7071e+003 -1.6283e+002 -1.3598e+002 +# -Range: 0-300 + +2.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = HPO3F- +1.0000 H2O + -llnl_gamma 4.0 + log_k +11.2988 + -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- +# Enthalpy of formation: -0 kcal/mol + +1.0000 RuO4 + 1.0000 H2O = HRuO5- +1.0000 H+ + -llnl_gamma 4.0 + log_k -11.5244 + -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 S2O3-- = HS2O3- + -llnl_gamma 4.0 + log_k 1.0139 + -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO3-- + 1.0000 H+ = HSO3- + -llnl_gamma 4.0 + log_k +7.2054 + -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3- +# Enthalpy of formation: -149.67 kcal/mol + -analytic 5.5899e+001 3.3623e-002 -5.0120e+002 -2.3040e+001 -7.8373e+000 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 H+ = HSO4- + -llnl_gamma 4.0 + log_k +1.9791 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4- +# Enthalpy of formation: -212.5 kcal/mol + -analytic 4.9619e+001 3.0368e-002 -1.1558e+003 -2.1335e+001 -1.8051e+001 +# -Range: 0-300 + +4.0000 HS- + 3.0000 H+ + 2.0000 Sb(OH)3 = HSb2S4- +6.0000 H2O + -llnl_gamma 4.0 + log_k +50.6100 + -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- +# Enthalpy of formation: -0 kcal/mol + -analytic 1.7540e+002 8.2177e-002 1.0786e+004 -7.4874e+001 1.6826e+002 +# -Range: 0-300 + +1.0000 SeO3-- + 1.0000 H+ = HSeO3- + -llnl_gamma 4.0 + log_k +7.2861 + -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3- +# Enthalpy of formation: -122.98 kcal/mol + -analytic 5.0427e+001 3.2250e-002 2.9603e+002 -2.1711e+001 4.6044e+000 +# -Range: 0-300 + +1.0000 SeO4-- + 1.0000 H+ = HSeO4- + -llnl_gamma 4.0 + log_k +1.9058 + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- +# Enthalpy of formation: -139 kcal/mol + -analytic 1.4160e+002 3.9801e-002 -4.5392e+003 -5.5088e+001 -7.0872e+001 +# -Range: 0-300 + +1.0000 SiO2 + 1.0000 H2O = HSiO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -9.9525 + -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3- +# Enthalpy of formation: -271.88 kcal/mol + -analytic 6.4211e+001 -2.4872e-002 -1.2707e+004 -1.4681e+001 1.0853e+006 +# -Range: 0-300 + +1.0000 TcO4-- + 1.0000 H+ = HTcO4- + -llnl_gamma 4.0 + log_k +8.7071 + -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = HVO4-- +3.0000 H+ + -llnl_gamma 4.0 + log_k -15.1553 + -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 +# Enthalpy of formation: -0 kcal/mol + -analytic -7.0660e+001 -5.2457e-002 -3.5380e+003 3.3534e+001 -5.5186e+001 +# -Range: 0-300 + +5.0000 H2O + 1.0000 Hf++++ = Hf(OH)5- +5.0000 H+ + -llnl_gamma 4.0 + log_k -17.1754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Hf++++ + 1.0000 H2O = HfOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -0.2951 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Hg++ = Hg(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -2.6242 + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2 +# Enthalpy of formation: -198.78 kcal/mol + -analytic -2.1959e+001 2.7774e-003 -3.2500e+003 7.7351e+000 9.1508e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Hg++ = Hg(Acetate)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -4.3247 + -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3- +# Enthalpy of formation: -321.9 kcal/mol + -analytic 2.1656e+001 -2.0392e-003 -1.2866e+004 -3.2932e+000 2.3073e+006 +# -Range: 0-300 + +1.0000 Hg++ + 1.0000 HAcetate = HgAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -0.4691 + -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+ +# Enthalpy of formation: -79.39 kcal/mol + -analytic -1.6355e+001 1.9446e-003 -2.6676e+002 5.1978e+000 2.9805e+005 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Ho+++ = Ho(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+ +# Enthalpy of formation: -407.93 kcal/mol + -analytic -2.7925e+001 2.5599e-003 -1.4779e+003 8.0785e+000 6.3736e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Ho+++ = Ho(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3 +# Enthalpy of formation: -528.67 kcal/mol + -analytic -6.5547e+001 -1.1963e-004 -1.8887e+002 1.9796e+001 7.9041e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Ho+++ = Ho(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.3576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ho+++ = Ho(HPO4)2- + -llnl_gamma 4.0 + log_k +9.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ho+++ = Ho(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.3437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Ho+++ = Ho(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ho+++ + 1.0000 HAcetate = HoAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2 +# Enthalpy of formation: -288.52 kcal/mol + -analytic -1.8265e+001 1.0753e-003 -6.0695e+002 5.7211e+000 3.3055e+005 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HCO3- = HoCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.2591 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+ +# Enthalpy of formation: -312.6 kcal/mol + -analytic 2.3773e+002 5.4448e-002 -6.9916e+003 -9.4063e+001 -1.0917e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 Cl- = HoCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2 +# Enthalpy of formation: -205.6 kcal/mol + -analytic 7.3746e+001 3.7733e-002 -1.5627e+003 -3.2126e+001 -2.4407e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ho+++ = HoCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+ +# Enthalpy of formation: -244.6 kcal/mol + -analytic 1.9928e+002 7.9025e-002 -4.7775e+003 -8.3582e+001 -7.4607e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Ho+++ = HoCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3 +# Enthalpy of formation: -286.4 kcal/mol + -analytic 3.8608e+002 1.2638e-001 -9.8339e+003 -1.5809e+002 -1.5356e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Ho+++ = HoCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4- +# Enthalpy of formation: -331.7 kcal/mol + -analytic 4.2179e+002 1.2576e-001 -1.0495e+004 -1.7172e+002 -1.6388e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 F- = HoF++ + -llnl_gamma 4.5 + log_k +4.7352 + -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2 +# Enthalpy of formation: -243.8 kcal/mol + -analytic 9.5294e+001 4.1702e-002 -2.4460e+003 -3.8296e+001 -3.8195e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Ho+++ = HoF2+ + -llnl_gamma 4.0 + log_k +8.2976 + -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ +# Enthalpy of formation: -326.5 kcal/mol + -analytic 2.2330e+002 8.3497e-002 -4.9105e+003 -9.0272e+001 -7.6690e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Ho+++ = HoF3 + -llnl_gamma 3.0 + log_k +10.9071 + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3 +# Enthalpy of formation: -412.5 kcal/mol + -analytic 4.1587e+002 1.3308e-001 -9.2193e+003 -1.6717e+002 -1.4398e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Ho+++ = HoF4- + -llnl_gamma 4.0 + log_k +13.0035 + -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4- +# Enthalpy of formation: -503.4 kcal/mol + -analytic 4.4575e+002 1.3182e-001 -8.5485e+003 -1.7916e+002 -1.3352e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HPO4-- + 1.0000 H+ = HoH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2 +# Enthalpy of formation: -482.1 kcal/mol + -analytic 1.0273e+002 6.3161e-002 5.5160e+002 -4.6035e+001 8.5766e+000 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HCO3- = HoHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2 +# Enthalpy of formation: -332.1 kcal/mol + -analytic 3.3420e+001 3.1394e-002 1.9804e+002 -1.6859e+001 3.0801e+000 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HPO4-- = HoHPO4+ + -llnl_gamma 4.0 + log_k +5.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Ho+++ = HoNO3++ + -llnl_gamma 4.5 + log_k +0.2148 + -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2 +# Enthalpy of formation: -225.6 kcal/mol + -analytic 1.1069e+001 2.5142e-002 2.3943e+003 -1.0650e+001 3.7358e+001 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 H2O = HoO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.0438 + -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+ +# Enthalpy of formation: -211.4 kcal/mol + -analytic 1.9152e+002 3.0627e-002 -1.3817e+004 -6.8846e+001 -2.1565e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ho+++ = HoO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -33.4804 + -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- +# Enthalpy of formation: -240 kcal/mol + -analytic 1.7987e+002 1.2731e-002 -2.0007e+004 -6.0642e+001 -3.1224e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ho+++ = HoO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.5377 + -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H +# Enthalpy of formation: -253.8 kcal/mol + -analytic 3.3877e+002 4.6282e-002 -2.2925e+004 -1.2133e+002 -3.5782e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 H2O = HoOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.7609 + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 7.1326e+001 1.2657e-002 -6.2461e+003 -2.5018e+001 -9.7485e+001 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HPO4-- = HoPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ho+++ = HoSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+ +# Enthalpy of formation: -381.5 kcal/mol + -analytic 3.0709e+002 8.6579e-002 -9.0693e+003 -1.2078e+002 -1.4161e+002 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 K+ = K(Acetate)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.2914 + -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2- +# Enthalpy of formation: -292.9 kcal/mol + -analytic -2.3036e+002 -4.6369e-002 7.0305e+003 8.4997e+001 1.0977e+002 +# -Range: 0-300 + +1.0000 K+ + 1.0000 Br- = KBr + -llnl_gamma 3.0 + log_k -1.7372 + -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr +# Enthalpy of formation: -86.32 kcal/mol + -analytic 1.1320e+002 3.4227e-002 -3.6401e+003 -4.5633e+001 -5.6833e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 HAcetate = KAcetate +1.0000 H+ + -llnl_gamma 3.0 + log_k -5.0211 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate +# Enthalpy of formation: -175.22 kcal/mol + -analytic -2.6676e-001 -3.2675e-003 -1.7143e+003 -7.1907e-003 1.7726e+005 +# -Range: 0-300 + +1.0000 K+ + 1.0000 Cl- = KCl + -llnl_gamma 3.0 + log_k -1.4946 + -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl +# Enthalpy of formation: -96.81 kcal/mol + -analytic 1.3650e+002 3.8405e-002 -4.4014e+003 -5.4421e+001 -6.8721e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 HPO4-- = KHPO4- + -llnl_gamma 4.0 + log_k +0.7800 + -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 K+ + 1.0000 H+ = KHSO4 + -llnl_gamma 3.0 + log_k +0.8136 + -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 +# Enthalpy of formation: -270.54 kcal/mol + -analytic 1.2620e+002 5.7349e-002 -3.3670e+003 -5.3003e+001 -5.2576e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 I- = KI + -llnl_gamma 3.0 + log_k -1.598 + -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI +# Enthalpy of formation: -71.68 kcal/mol + -analytic 1.0816e+002 3.3683e-002 -3.2143e+003 -4.4054e+001 -5.0187e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 H2O = KOH +1.0000 H+ + -llnl_gamma 3.0 + log_k -14.46 + -delta_H 0 # Not possible to calculate enthalpy of reaction KOH +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 K+ = KP2O7--- +1.0000 H2O + -llnl_gamma 4.0 + log_k -1.4286 + -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 +# Enthalpy of formation: -2516.36 kJ/mol + -analytic 4.1930e+002 1.4676e-001 -1.1169e+004 -1.7255e+002 -1.7441e+002 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 K+ = KSO4- + -llnl_gamma 4.0 + log_k +0.8796 + -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4- +# Enthalpy of formation: -276.98 kcal/mol + -analytic 9.9073e+001 3.7817e-002 -2.1628e+003 -4.1297e+001 -3.3779e+001 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 La+++ = La(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.3949 + -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+ +# Enthalpy of formation: -407.33 kcal/mol + -analytic -1.2805e+001 2.8482e-003 -2.2521e+003 2.9108e+000 6.1659e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 La+++ = La(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.5982 + -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3 +# Enthalpy of formation: -527.92 kcal/mol + -analytic -3.3456e+001 1.2371e-003 -1.5978e+003 8.6343e+000 7.5717e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 La+++ = La(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 La+++ = La(HPO4)2- + -llnl_gamma 4.0 + log_k +8.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 La+++ = La(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.0437 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 La+++ = La(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 La+++ + 2.0000 H2O = La2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -22.9902 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +9.0000 H2O + 5.0000 La+++ = La5(OH)9+6 +9.0000 H+ + -llnl_gamma 6.0 + log_k -71.1557 + -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 +# Enthalpy of formation: -0 kcal/mol + +1.0000 La+++ + 1.0000 HAcetate = LaAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.2063 + -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2 +# Enthalpy of formation: -288.71 kcal/mol + -analytic -1.0803e+001 8.5239e-004 -1.1143e+003 3.3273e+000 3.4305e+005 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HCO3- = LaCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.212 + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+ +# Enthalpy of formation: -313.1 kcal/mol + -analytic 2.3046e+002 5.2419e-002 -7.1063e+003 -9.1109e+001 -1.1095e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 Cl- = LaCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2 +# Enthalpy of formation: -206.1 kcal/mol + -analytic 7.5802e+001 3.6641e-002 -1.7234e+003 -3.2578e+001 -2.6914e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 La+++ = LaCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+ +# Enthalpy of formation: -244.9 kcal/mol + -analytic 2.1632e+002 7.9274e-002 -5.5883e+003 -8.9400e+001 -8.7264e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 La+++ = LaCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 +# Enthalpy of formation: -286.4 kcal/mol + -analytic 4.2210e+002 1.2792e-001 -1.1444e+004 -1.7062e+002 -1.7869e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 La+++ = LaCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4- +# Enthalpy of formation: -331.2 kcal/mol + -analytic 4.8802e+002 1.3053e-001 -1.3344e+004 -1.9518e+002 -2.0836e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 F- = LaF++ + -llnl_gamma 4.5 + log_k +3.8556 + -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2 +# Enthalpy of formation: -243.4 kcal/mol + -analytic 9.6765e+001 4.0513e-002 -2.8042e+003 -3.8617e+001 -4.3785e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 La+++ = LaF2+ + -llnl_gamma 4.0 + log_k +6.6850 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ +# Enthalpy of formation: -325.2 kcal/mol + -analytic 2.3923e+002 8.3559e-002 -6.0536e+003 -9.5821e+001 -9.4531e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 La+++ = LaF3 + -llnl_gamma 3.0 + log_k +8.7081 + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3 +# Enthalpy of formation: -410.2 kcal/mol + -analytic 4.5123e+002 1.3460e-001 -1.1334e+004 -1.7967e+002 -1.7699e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 La+++ = LaF4- + -llnl_gamma 4.0 + log_k +10.3647 + -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4- +# Enthalpy of formation: -500.1 kcal/mol + -analytic 5.0747e+002 1.3563e-001 -1.1903e+004 -2.0108e+002 -1.8588e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HPO4-- + 1.0000 H+ = LaH2PO4++ + -llnl_gamma 4.5 + log_k +9.7417 + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2 +# Enthalpy of formation: -482.8 kcal/mol + -analytic 1.0530e+002 6.2177e-002 4.0686e+002 -4.6642e+001 6.3174e+000 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HCO3- = LaHCO3++ + -llnl_gamma 4.5 + log_k +1.9923 + -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2 +# Enthalpy of formation: -332.9 kcal/mol + -analytic 3.6032e+001 3.0405e-002 5.1281e+001 -1.7478e+001 7.8933e-001 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HPO4-- = LaHPO4+ + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 La+++ = LaNO3++ + -llnl_gamma 4.5 + log_k +0.5813 + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2 +# Enthalpy of formation: -226 kcal/mol + -analytic 1.4136e+001 2.4247e-002 2.1998e+003 -1.1371e+001 3.4322e+001 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 H2O = LaO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -18.1696 + -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+ +# Enthalpy of formation: -208.9 kcal/mol + -analytic 1.8691e+002 2.9275e-002 -1.4385e+004 -6.6906e+001 -2.2452e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 La+++ = LaO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -40.8105 + -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2- +# Enthalpy of formation: -230.2 kcal/mol + -analytic 1.8374e+002 1.2355e-002 -2.2472e+004 -6.1779e+001 -3.5070e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 La+++ = LaO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -27.9095 + -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H +# Enthalpy of formation: -249.5 kcal/mol + -analytic 3.3862e+002 4.4808e-002 -2.4083e+004 -1.2088e+002 -3.7589e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 H2O = LaOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.6405 + -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2 +# Enthalpy of formation: -218.2 kcal/mol + -analytic 6.5529e+001 1.1104e-002 -6.3920e+003 -2.2646e+001 -9.9760e+001 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HPO4-- = LaPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -1.3618 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 La+++ = LaSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ +# Enthalpy of formation: -382.6 kcal/mol + -analytic 3.0657e+002 8.4093e-002 -9.1074e+003 -1.2019e+002 -1.4220e+002 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Li+ = Li(Acetate)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.2674 + -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2- +# Enthalpy of formation: -304.67 kcal/mol + -analytic -3.3702e+002 -6.0849e-002 1.1952e+004 1.2359e+002 1.8659e+002 +# -Range: 0-300 + +1.0000 Li+ + 1.0000 HAcetate = LiAcetate +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.4589 + -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate +# Enthalpy of formation: -184.24 kcal/mol + -analytic -3.8391e+000 -7.3938e-004 -1.0829e+003 3.4134e-001 2.1318e+005 +# -Range: 0-300 + +1.0000 Li+ + 1.0000 Cl- = LiCl + -llnl_gamma 3.0 + log_k -1.5115 + -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl +# Enthalpy of formation: -105.68 kcal/mol + -analytic 1.2484e+002 4.1941e-002 -3.2439e+003 -5.1708e+001 -5.0655e+001 +# -Range: 0-300 + +1.0000 Li+ + 1.0000 H2O = LiOH +1.0000 H+ + -llnl_gamma 3.0 + log_k -13.64 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Li+ = LiSO4- + -llnl_gamma 4.0 + log_k +0.7700 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Lu+++ = Lu(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+ +# Enthalpy of formation: -409.31 kcal/mol + -analytic -2.7341e+001 2.5097e-003 -1.4157e+003 7.5026e+000 6.9682e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Lu+++ = Lu(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3 +# Enthalpy of formation: -531.62 kcal/mol + -analytic -5.0225e+001 3.3508e-003 -6.2901e+002 1.3262e+001 9.0737e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Lu+++ = Lu(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -6.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Lu+++ = Lu(HPO4)2- + -llnl_gamma 4.0 + log_k +10.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Lu+++ = Lu(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -2.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Lu+++ = Lu(SO4)2- + -llnl_gamma 4.0 + log_k +5.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Lu+++ + 1.0000 HAcetate = LuAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2 +# Enthalpy of formation: -288.534 kcal/mol + -analytic -6.5982e+000 2.4512e-003 -1.2666e+003 1.4226e+000 4.0045e+005 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HCO3- = LuCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.0392 + -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ +# Enthalpy of formation: -314.1 kcal/mol + -analytic 2.3840e+002 5.4774e-002 -6.8317e+003 -9.4500e+001 -1.0667e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 Cl- = LuCl++ + -llnl_gamma 4.5 + log_k -0.0579 + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2 +# Enthalpy of formation: -204.6 kcal/mol + -analytic 6.6161e+001 3.6521e-002 -1.2938e+003 -2.9397e+001 -2.0209e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Lu+++ = LuCl2+ + -llnl_gamma 4.0 + log_k -0.6289 + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ +# Enthalpy of formation: -244 kcal/mol + -analytic 1.8608e+002 7.7283e-002 -4.2349e+003 -7.9007e+001 -6.6137e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Lu+++ = LuCl3 + -llnl_gamma 3.0 + log_k -1.1999 + -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 +# Enthalpy of formation: -286.846 kcal/mol + -analytic 3.7060e+002 1.2564e-001 -8.9374e+003 -1.5325e+002 -1.3957e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Lu+++ = LuCl4- + -llnl_gamma 4.0 + log_k -1.771 + -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4- +# Enthalpy of formation: -333.8 kcal/mol + -analytic 3.8876e+002 1.2200e-001 -8.6965e+003 -1.6071e+002 -1.3582e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 F- = LuF++ + -llnl_gamma 4.5 + log_k +4.8085 + -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2 +# Enthalpy of formation: -241.9 kcal/mol + -analytic 9.0303e+001 4.0963e-002 -2.4140e+003 -3.6203e+001 -3.7694e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Lu+++ = LuF2+ + -llnl_gamma 4.0 + log_k +8.4442 + -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ +# Enthalpy of formation: -324.8 kcal/mol + -analytic 2.1440e+002 8.2559e-002 -4.7009e+003 -8.6790e+001 -7.3417e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Lu+++ = LuF3 + -llnl_gamma 3.0 + log_k +11.0999 + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3 +# Enthalpy of formation: -411.3 kcal/mol + -analytic 4.0247e+002 1.3233e-001 -8.6775e+003 -1.6232e+002 -1.3552e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Lu+++ = LuF4- + -llnl_gamma 4.0 + log_k +13.2967 + -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4- +# Enthalpy of formation: -503.8 kcal/mol + -analytic 4.2541e+002 1.3070e-001 -7.4276e+003 -1.7220e+002 -1.1603e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HPO4-- + 1.0000 H+ = LuH2PO4++ + -llnl_gamma 4.5 + log_k +9.5950 + -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 +# Enthalpy of formation: -482.4 kcal/mol + -analytic 9.4223e+001 6.1797e-002 1.1102e+003 -4.3131e+001 1.7296e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HCO3- = LuHCO3++ + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 +# Enthalpy of formation: -332.4 kcal/mol + -analytic 2.3187e+001 2.9604e-002 8.1268e+002 -1.3252e+001 1.2674e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HPO4-- = LuHPO4+ + -llnl_gamma 4.0 + log_k +6.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Lu+++ = LuNO3++ + -llnl_gamma 4.5 + log_k +0.5813 + -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2 +# Enthalpy of formation: -227.3 kcal/mol + -analytic 1.7412e+000 2.3703e-002 3.2605e+003 -7.7334e+000 5.0876e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 H2O = LuO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.3108 + -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+ +# Enthalpy of formation: -212.4 kcal/mol + -analytic 1.5946e+002 2.6603e-002 -1.2215e+004 -5.7276e+001 -1.9065e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Lu+++ = LuO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -31.9411 + -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2- +# Enthalpy of formation: -242.7 kcal/mol + -analytic 1.1522e+002 5.0221e-003 -1.6847e+004 -3.7244e+001 -2.6292e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Lu+++ = LuO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -23.878 + -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H +# Enthalpy of formation: -255.1 kcal/mol + -analytic 2.8768e+002 4.2338e-002 -2.0443e+004 -1.0330e+002 -3.1907e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 H2O = LuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6143 + -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 4.2937e+001 9.2421e-003 -4.9953e+003 -1.4769e+001 -7.7960e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HPO4-- = LuPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Lu+++ = LuSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+ +# Enthalpy of formation: -380.63 kcal/mol + -analytic 3.0108e+002 8.5238e-002 -8.8411e+003 -1.1850e+002 -1.3805e+002 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Mg++ = Mg(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.473 + -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2 +# Enthalpy of formation: -349.26 kcal/mol + -analytic -4.3954e+001 -3.1842e-004 -1.2033e+003 1.3556e+001 6.3058e+005 +# -Range: 0-300 + +4.0000 Mg++ + 4.0000 H2O = Mg4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -39.75 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mg++ + 1.0000 H2O + 1.0000 B(OH)3 = MgB(OH)4+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.3467 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mg++ + 1.0000 HAcetate = MgAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.4781 + -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+ +# Enthalpy of formation: -229.48 kcal/mol + -analytic -2.3548e+001 -1.6071e-003 -4.2228e+002 7.7009e+000 2.5981e+005 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HCO3- = MgCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.3499 + -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3 +# Enthalpy of formation: -270.57 kcal/mol + -analytic 2.3465e+002 5.5538e-002 -8.3947e+003 -9.3104e+001 -1.3106e+002 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 Cl- = MgCl+ + -llnl_gamma 4.0 + log_k -0.1349 + -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+ +# Enthalpy of formation: -151.44 kcal/mol + -analytic 4.3363e+001 3.2858e-002 1.1878e+002 -2.1688e+001 1.8403e+000 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 F- = MgF+ + -llnl_gamma 4.0 + log_k +1.3524 + -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+ +# Enthalpy of formation: -190.95 kcal/mol + -analytic 6.4311e+001 3.5184e-002 -7.3241e+002 -2.8678e+001 -1.1448e+001 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HPO4-- + 1.0000 H+ = MgH2PO4+ + -llnl_gamma 4.0 + log_k +1.6600 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mg++ + 1.0000 HCO3- = MgHCO3+ + -llnl_gamma 4.0 + log_k +1.0357 + -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+ +# Enthalpy of formation: -275.75 kcal/mol + -analytic 3.8459e+001 3.0076e-002 9.8068e+001 -1.8869e+001 1.5187e+000 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HPO4-- = MgHPO4 + -llnl_gamma 3.0 + log_k +2.9100 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Mg++ = MgP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +3.4727 + -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2 +# Enthalpy of formation: -2725.74 kJ/mol + -analytic 4.8038e+002 1.2530e-001 -1.5175e+004 -1.8724e+002 -2.3693e+002 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HPO4-- = MgPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.7328 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Mg++ = MgSO4 + -llnl_gamma 3.0 + log_k +2.4117 + -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4 +# Enthalpy of formation: -1355.96 kJ/mol + -analytic 1.7994e+002 6.4715e-002 -4.7314e+003 -7.3123e+001 -8.0408e+001 +# -Range: 0-200 + +2.0000 HAcetate + 1.0000 Mn++ = Mn(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.4547 + -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2 +# Enthalpy of formation: -287.67 kcal/mol + -analytic -9.0558e-001 5.9656e-003 -4.3531e+003 -1.1063e+000 8.0323e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Mn++ = Mn(Acetate)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.8747 + -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3- +# Enthalpy of formation: -408.28 kcal/mol + -analytic -3.8531e+000 -9.9140e-003 -1.2065e+004 5.1424e+000 2.0175e+006 +# -Range: 0-300 + +2.0000 NO3- + 1.0000 Mn++ = Mn(NO3)2 + -llnl_gamma 3.0 + log_k +0.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Mn++ = Mn(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -22.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Mn++ = Mn(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -34.2278 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Mn++ = Mn(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -48.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 2.0000 Mn++ = Mn2(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -23.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Mn++ + 1.0000 H2O = Mn2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -10.56 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HAcetate = MnAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.5404 + -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+ +# Enthalpy of formation: -169.56 kcal/mol + -analytic -1.4061e+001 1.8149e-003 -8.6438e+002 4.0354e+000 2.5831e+005 +# -Range: 0-300 + +1.0000 Mn++ + 1.0000 HCO3- = MnCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -5.8088 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 Cl- = MnCl+ + -llnl_gamma 4.0 + log_k +0.3013 + -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+ +# Enthalpy of formation: -88.28 kcal/mol + -analytic 8.7072e+001 4.0361e-002 -2.1786e+003 -3.6966e+001 -3.4022e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Mn++ = MnCl3- + -llnl_gamma 4.0 + log_k -0.3324 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 F- = MnF+ + -llnl_gamma 4.0 + log_k +1.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HPO4-- + 1.0000 H+ = MnH2PO4+ + -llnl_gamma 4.0 + log_k +8.5554 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HCO3- = MnHCO3+ + -llnl_gamma 4.0 + log_k +0.8816 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HPO4-- = MnHPO4 + -llnl_gamma 3.0 + log_k +3.5800 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Mn++ = MnNO3+ + -llnl_gamma 4.0 + log_k +0.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.5000 H2O + 1.2500 O2 + 1.0000 Mn++ = MnO4- +3.0000 H+ + -llnl_gamma 3.5 + log_k -20.2963 + -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4- +# Enthalpy of formation: -129.4 kcal/mol + -analytic 1.8544e+001 -1.7618e-002 -6.7332e+003 -3.3193e+000 -2.4924e+005 +# -Range: 0-300 + +1.0000 Mn++ + 1.0000 H2O = MnOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -10.59 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HPO4-- = MnPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.1318 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Mn++ = MnSO4 + -llnl_gamma 3.0 + log_k +2.3529 + -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4 +# Enthalpy of formation: -266.75 kcal/mol + -analytic 2.9448e+002 8.5294e-002 -8.1366e+003 -1.1729e+002 -1.2705e+002 +# -Range: 0-300 + +1.0000 SeO4-- + 1.0000 Mn++ = MnSeO4 + -llnl_gamma 3.0 + log_k +2.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 NH3 = NH4(Acetate)2- +1.0000 H+ + -llnl_gamma 4.0 + log_k -0.1928 + -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2- +# Enthalpy of formation: -265.2 kcal/mol + -analytic 3.7137e+001 -1.2242e-002 -8.4764e+003 -8.4308e+000 1.3883e+006 +# -Range: 0-300 + +1.0000 NH3 + 1.0000 H+ = NH4+ + -llnl_gamma 2.5 + log_k +9.2410 + -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ +# Enthalpy of formation: -31.85 kcal/mol + -analytic -1.4527e+001 -5.0518e-003 3.0447e+003 6.0865e+000 4.7515e+001 +# -Range: 0-300 + +1.0000 NH3 + 1.0000 HAcetate = NH4Acetate + -llnl_gamma 3.0 + log_k +4.6964 + -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate +# Enthalpy of formation: -147.23 kcal/mol + -analytic 1.4104e+001 -4.3664e-003 -1.0746e+003 -3.6999e+000 4.1428e+005 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 NH3 + 1.0000 H+ = NH4SO4- + -llnl_gamma 4.0 + log_k +0.9400 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sb(OH)3 + 1.0000 NH3 = NH4SbO2 +1.0000 H2O + -llnl_gamma 3.0 + log_k -2.5797 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Na+ = Na(Acetate)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.9989 + -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2- +# Enthalpy of formation: -292.4 kcal/mol + -analytic -2.9232e+002 -5.5708e-002 9.6601e+003 1.0772e+002 1.5082e+002 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 Na+ = Na(O_phthalate)- + -llnl_gamma 4.0 + log_k +0.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Na+ + 2.0000 HPO4-- = Na2P2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +0.4437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Na+ + 1.0000 Al+++ = NaAlO2 +4.0000 H+ + -llnl_gamma 3.0 + log_k -23.6266 + -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2 +# Enthalpy of formation: -277.259 kcal/mol + -analytic 1.2288e+002 3.4921e-002 -1.2808e+004 -4.6046e+001 -1.9990e+002 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 H2O + 1.0000 B(OH)3 = NaB(OH)4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -8.974 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Na+ + 1.0000 Br- = NaBr + -llnl_gamma 3.0 + log_k -1.3568 + -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr +# Enthalpy of formation: -84.83 kcal/mol + -analytic 1.1871e+002 3.7271e-002 -3.4061e+003 -4.8386e+001 -5.3184e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 HAcetate = NaAcetate +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8606 + -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate +# Enthalpy of formation: -173.54 kcal/mol + -analytic 6.4833e+000 -1.8739e-003 -2.0902e+003 -2.6121e+000 2.3990e+005 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 HCO3- = NaCO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -9.8144 + -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3- +# Enthalpy of formation: -935.885 kJ/mol + -analytic 1.6939e+002 5.3122e-004 -7.6768e+003 -6.2078e+001 -1.1984e+002 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 Cl- = NaCl + -llnl_gamma 3.0 + log_k -0.777 + -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl +# Enthalpy of formation: -96.12 kcal/mol + -analytic 1.1398e+002 3.6386e-002 -3.0847e+003 -4.6571e+001 -4.8167e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 F- = NaF + -llnl_gamma 3.0 + log_k -0.9976 + -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF +# Enthalpy of formation: -135.86 kcal/mol + -analytic 1.2507e+002 3.8619e-002 -3.5436e+003 -5.0787e+001 -5.5332e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 HCO3- = NaHCO3 + -llnl_gamma 3.0 + log_k +0.1541 + -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3 +# Enthalpy of formation: -944.007 kJ/mol + -analytic -9.0668e+001 -2.9866e-002 2.7947e+003 3.6515e+001 4.7489e+001 +# -Range: 0-200 + +2.0000 HPO4-- + 1.0000 Na+ + 1.0000 H+ = NaHP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +6.8498 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Na+ + 1.0000 HPO4-- = NaHPO4- + -llnl_gamma 4.0 + log_k +0.9200 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SiO2 + 1.0000 Na+ + 1.0000 H2O = NaHSiO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -8.304 + -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3 +# Enthalpy of formation: -332.74 kcal/mol + -analytic 3.6045e+001 -9.0411e-003 -6.6605e+003 -1.0447e+001 5.8415e+005 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 I- = NaI + -llnl_gamma 3.0 + log_k -1.54 + -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI +# Enthalpy of formation: -69.28 kcal/mol + -analytic 9.8742e+001 3.2917e-002 -2.7576e+003 -4.0748e+001 -4.3058e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 H2O = NaOH +1.0000 H+ + -llnl_gamma 3.0 + log_k -14.7948 + -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH +# Enthalpy of formation: -112.927 kcal/mol + -analytic 8.7326e+001 2.3555e-002 -5.4770e+003 -3.6678e+001 -8.5489e+001 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 Na+ = NaP2O7--- +1.0000 H2O + -llnl_gamma 4.0 + log_k -1.4563 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Na+ = NaSO4- + -llnl_gamma 4.0 + log_k +0.8200 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Nd+++ = Nd(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9771 + -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+ +# Enthalpy of formation: -404.11 kcal/mol + -analytic -2.2128e+001 1.0975e-003 -7.1543e+002 5.8799e+000 4.1748e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Nd+++ = Nd(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.2976 + -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3 +# Enthalpy of formation: -524.09 kcal/mol + -analytic -4.5726e+001 -2.6143e-003 5.9389e+002 1.2679e+001 4.3320e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Nd+++ = Nd(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.0576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Nd+++ = Nd(HPO4)2- + -llnl_gamma 4.0 + log_k +9.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with NdO2- +#4.0000 H2O + 1.0000 Nd+++ = Nd(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -37.0803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Nd+++ = Nd(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Nd+++ = Nd(SO4)2- + -llnl_gamma 4.0 + log_k -255.7478 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Nd+++ + 2.0000 H2O = Nd2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -13.8902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Nd+++ + 1.0000 HAcetate = NdAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.0891 + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2 +# Enthalpy of formation: -285.47 kcal/mol + -analytic -1.6006e+001 4.1948e-004 -3.6469e+002 4.9280e+000 2.5187e+005 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HCO3- = NdCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.6256 + -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+ +# Enthalpy of formation: -309.5 kcal/mol + -analytic 2.3399e+002 5.3454e-002 -7.0513e+003 -9.2500e+001 -1.1010e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 Cl- = NdCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2 +# Enthalpy of formation: -203 kcal/mol + -analytic 9.4587e+001 3.9331e-002 -2.4200e+003 -3.9550e+001 -3.7790e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Nd+++ = NdCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ +# Enthalpy of formation: -241.5 kcal/mol + -analytic 2.5840e+002 8.4118e-002 -7.2056e+003 -1.0477e+002 -1.1251e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Nd+++ = NdCl3 + -llnl_gamma 3.0 + log_k -0.3203 + -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3 +# Enthalpy of formation: -282.7 kcal/mol + -analytic 4.9362e+002 1.3485e-001 -1.4309e+004 -1.9645e+002 -2.2343e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Nd+++ = NdCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- +# Enthalpy of formation: -327 kcal/mol + -analytic 6.0548e+002 1.4227e-001 -1.8055e+004 -2.3765e+002 -2.8191e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 F- = NdF++ + -llnl_gamma 4.5 + log_k +4.3687 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2 +# Enthalpy of formation: -241.2 kcal/mol + -analytic 1.1461e+002 4.3014e-002 -3.2461e+003 -4.5326e+001 -5.0687e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Nd+++ = NdF2+ + -llnl_gamma 4.0 + log_k +7.5646 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+ +# Enthalpy of formation: -323.5 kcal/mol + -analytic 2.7901e+002 8.7910e-002 -7.2424e+003 -1.1046e+002 -1.1309e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Nd+++ = NdF3 + -llnl_gamma 3.0 + log_k +9.8809 + -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 +# Enthalpy of formation: -408.9 kcal/mol + -analytic 5.2220e+002 1.4154e-001 -1.3697e+004 -2.0551e+002 -2.1388e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Nd+++ = NdF4- + -llnl_gamma 4.0 + log_k +11.8307 + -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4- +# Enthalpy of formation: -498.7 kcal/mol + -analytic 6.1972e+002 1.4620e-001 -1.5869e+004 -2.4175e+002 -2.4780e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HPO4-- + 1.0000 H+ = NdH2PO4++ + -llnl_gamma 4.5 + log_k +9.5152 + -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2 +# Enthalpy of formation: -479.076 kcal/mol + -analytic 1.2450e+002 6.4953e-002 -4.0524e+002 -5.3728e+001 -6.3603e+000 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HCO3- = NdHCO3++ + -llnl_gamma 4.5 + log_k +1.8457 + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2 +# Enthalpy of formation: -329.2 kcal/mol + -analytic 5.5530e+001 3.3254e-002 -7.3859e+002 -2.4690e+001 -1.1542e+001 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HPO4-- = NdHPO4+ + -llnl_gamma 4.0 + log_k +5.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Nd+++ + 1.0000 NO3- = NdNO3++ + -llnl_gamma 4.5 + log_k +0.7902 + -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2 +# Enthalpy of formation: -222.586 kcal/mol + -analytic 3.3850e+001 2.7112e-002 1.4404e+003 -1.8570e+001 2.2466e+001 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 H2O = NdO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -17.0701 + -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ +# Enthalpy of formation: -207 kcal/mol + -analytic 1.8961e+002 3.0563e-002 -1.4153e+004 -6.8024e+001 -2.2089e+002 +# -Range: 0-300 +2.0000 H2O + 1.0000 Nd+++ = NdO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -37.0721 + -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2- +# Enthalpy of formation: -231.7 kcal/mol + -analytic 1.9606e+002 1.4784e-002 -2.1838e+004 -6.6399e+001 -3.4082e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Nd+++ = NdO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.3702 + -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H +# Enthalpy of formation: -248 kcal/mol + -analytic 3.4617e+002 4.5955e-002 -2.3960e+004 -1.2361e+002 -3.7398e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 H2O = NdOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.1274 + -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2 +# Enthalpy of formation: -215.5 kcal/mol + -analytic 6.6963e+001 1.2182e-002 -6.2797e+003 -2.3300e+001 -9.8008e+001 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HPO4-- = NdPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.5218 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Nd+++ = NdSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ +# Enthalpy of formation: -379.1 kcal/mol + -analytic 3.0267e+002 8.5362e-002 -8.9211e+003 -1.1902e+002 -1.3929e+002 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Ni++ = Ni(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.1908 + -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2 +# Enthalpy of formation: -251.28 kcal/mol + -analytic -2.9660e+001 1.0643e-003 -1.0060e+003 7.9358e+000 5.2562e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Ni++ = Ni(Acetate)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.3543 + -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3- +# Enthalpy of formation: -374.03 kcal/mol + -analytic 5.0850e+001 -8.2435e-003 -1.3049e+004 -1.5410e+001 1.9704e+006 +# -Range: 0-300 + +2.0000 NH3 + 1.0000 Ni++ = Ni(NH3)2++ + -llnl_gamma 4.5 + log_k +5.0598 + -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2 +# Enthalpy of formation: -246.398 kJ/mol + -analytic 1.0002e+002 5.2896e-003 -2.5967e+003 -3.5485e+001 -4.0548e+001 +# -Range: 0-300 + +6.0000 NH3 + 1.0000 Ni++ = Ni(NH3)6++ + -llnl_gamma 4.5 + log_k +8.7344 + -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2 +# Enthalpy of formation: -630.039 kJ/mol + -analytic 1.9406e+002 -1.3467e-002 -5.2321e+003 -6.6168e+001 -8.1699e+001 +# -Range: 0-300 + +2.0000 NO3- + 1.0000 Ni++ = Ni(NO3)2 + -llnl_gamma 3.0 + log_k +0.1899 + -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2 +# Enthalpy of formation: -469.137 kJ/mol + -analytic -4.2544e+001 -1.0101e-002 1.3496e+003 1.6663e+001 2.2933e+001 +# -Range: 0-200 + +2.0000 H2O + 1.0000 Ni++ = Ni(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -19.9902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Ni++ = Ni(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -30.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Ni++ + 1.0000 H2O = Ni2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -10.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Ni++ + 4.0000 H2O = Ni4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -27.6803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ni++ + 1.0000 Br- = NiBr+ + -llnl_gamma 4.0 + log_k -0.37 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ni++ + 1.0000 HAcetate = NiAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.3278 + -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+ +# Enthalpy of formation: -131.45 kcal/mol + -analytic -3.3110e+000 1.6895e-003 -1.0556e+003 2.7168e-002 2.6350e+005 +# -Range: 0-300 + +1.0000 Ni++ + 1.0000 Cl- = NiCl+ + -llnl_gamma 4.0 + log_k -0.9962 + -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ +# Enthalpy of formation: -51.4 kcal/mol + -analytic 9.5370e+001 3.8521e-002 -2.1746e+003 -4.0629e+001 -3.3961e+001 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 Ni++ + 1.0000 H+ = NiHP2O7- +1.0000 H2O + -llnl_gamma 4.0 + log_k +9.2680 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ni++ + 1.0000 NO3- = NiNO3+ + -llnl_gamma 4.0 + log_k +0.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ni++ = NiP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +3.1012 + -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2 +# Enthalpy of formation: -2342.61 kJ/mol + -analytic 4.6809e+002 1.0985e-001 -1.4310e+004 -1.8173e+002 -2.2344e+002 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Ni++ = NiSO4 + -llnl_gamma 3.0 + log_k +2.1257 + -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4 +# Enthalpy of formation: -229.734 kcal/mol + -analytic 6.1187e+001 2.4211e-002 -1.2180e+003 -2.5130e+001 -2.0705e+001 +# -Range: 0-200 + +1.0000 SeO4-- + 1.0000 Ni++ = NiSeO4 + -llnl_gamma 3.0 + log_k +2.6700 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 HCO3- + 1.0000 Np++++ = Np(CO3)5-6 +5.0000 H+ + -llnl_gamma 4.0 + log_k -13.344 + -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6 +# Enthalpy of formation: -935.22 kcal/mol + -analytic 6.3005e+002 2.3388e-001 -1.8328e+004 -2.6334e+002 -2.8618e+002 +# -Range: 0-300 + +2.0000 HPO4-- + 2.0000 H+ + 1.0000 Np+++ = Np(H2PO4)2+ + -llnl_gamma 4.0 + log_k +3.7000 + -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ +# Enthalpy of formation: -743.981 kcal/mol + -analytic 7.8161e+002 2.8446e-001 -1.2330e+004 -3.3194e+002 -2.1056e+002 +# -Range: 25-150 + +3.0000 HPO4-- + 3.0000 H+ + 1.0000 Np+++ = Np(H2PO4)3 + -llnl_gamma 3.0 + log_k +5.6000 + -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 +# Enthalpy of formation: -1057.65 kcal/mol + -analytic 1.5150e+003 4.4939e-001 -3.2766e+004 -6.1975e+002 -5.5934e+002 +# -Range: 25-150 + +2.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)2 + -llnl_gamma 3.0 + log_k +23.7000 + -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 +# Enthalpy of formation: -758.94 kcal/mol + -analytic 4.7722e+002 2.1099e-001 -4.7296e+003 -2.0229e+002 -8.0831e+001 +# -Range: 25-150 + +3.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)3-- + -llnl_gamma 4.0 + log_k +33.4000 + -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 +# Enthalpy of formation: -1070.07 kcal/mol + -analytic -1.5951e+003 -3.6579e-001 5.1343e+004 6.3262e+002 8.7619e+002 +# -Range: 25-150 + +4.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)4---- + -llnl_gamma 4.0 + log_k +43.2000 + -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 +# Enthalpy of formation: -1384.18 kcal/mol + -analytic 5.8359e+003 1.5194e+000 -1.6349e+005 -2.3025e+003 -2.7903e+003 +# -Range: 25-150 + +5.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)5-6 + -llnl_gamma 4.0 + log_k +52.0000 + -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 +# Enthalpy of formation: -1696.93 kcal/mol + -analytic -1.8082e+003 -2.0018e-001 7.5155e+004 6.7400e+002 1.2824e+003 +# -Range: 25-150 + +2.0000 H2O + 1.0000 Np++++ = Np(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -2.8 + -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2 +# Enthalpy of formation: -251.102 kcal/mol + -analytic 2.9299e+003 6.5812e-001 -9.5085e+004 -1.1356e+003 -1.6227e+003 +# -Range: 25-150 + +3.0000 H2O + 1.0000 Np++++ = Np(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -5.8 + -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+ +# Enthalpy of formation: -314.048 kcal/mol + -analytic -4.7723e+003 -1.1810e+000 1.3545e+005 1.8850e+003 2.3117e+003 +# -Range: 25-150 + +4.0000 H2O + 1.0000 Np++++ = Np(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -9.6 + -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4 +# Enthalpy of formation: -379.964 kcal/mol + -analytic -5.5904e+003 -1.3639e+000 1.6112e+005 2.2013e+003 2.7498e+003 +# -Range: 25-150 + +2.0000 SO4-- + 1.0000 Np++++ = Np(SO4)2 + -llnl_gamma 3.0 + log_k +9.9000 + -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 +# Enthalpy of formation: -558.126 kcal/mol + -analytic -9.0765e+002 -1.8494e-001 2.7951e+004 3.5521e+002 4.7702e+002 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 Cl- = NpCl+++ + -llnl_gamma 5.0 + log_k +0.2000 + -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 +# Enthalpy of formation: -167.951 kcal/mol + -analytic 8.3169e+002 2.6267e-001 -2.1618e+004 -3.3838e+002 -3.6898e+002 +# -Range: 25-150 + +2.0000 Cl- + 1.0000 Np++++ = NpCl2++ + -llnl_gamma 4.5 + log_k -0.1 + -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2 +# Enthalpy of formation: -190.147 kcal/mol + -analytic -1.5751e+003 -3.8759e-001 4.2054e+004 6.2619e+002 7.1777e+002 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 F- = NpF+++ + -llnl_gamma 5.0 + log_k +8.7000 + -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 +# Enthalpy of formation: -213.859 kcal/mol + -analytic 2.7613e+000 1.3498e-003 -1.6411e+003 2.9074e+000 3.4192e+005 +# -Range: 25-150 + +2.0000 F- + 1.0000 Np++++ = NpF2++ + -llnl_gamma 4.5 + log_k +15.4000 + -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 +# Enthalpy of formation: -291.746 kcal/mol + -analytic -2.6793e+002 -4.2056e-002 9.7952e+003 1.0629e+002 1.6715e+002 +# -Range: 25-150 + +1.0000 Np+++ + 1.0000 HPO4-- + 1.0000 H+ = NpH2PO4++ + -llnl_gamma 4.5 + log_k +2.4000 + -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 +# Enthalpy of formation: -433.34 kcal/mol + -analytic 6.0731e+003 1.4733e+000 -1.7919e+005 -2.3880e+003 -3.0582e+003 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 HPO4-- = NpHPO4++ + -llnl_gamma 4.5 + log_k +12.9000 + -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 +# Enthalpy of formation: -439.899 kcal/mol + -analytic -7.2792e+003 -1.7476e+000 2.1770e+005 2.8624e+003 3.7154e+003 +# -Range: 25-150 + +2.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -6.6576 + -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2 +# Enthalpy of formation: -521.77 kcal/mol + -analytic 2.6597e+002 7.5850e-002 -9.9987e+003 -1.0576e+002 -1.5610e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -13.6576 + -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3 +# Enthalpy of formation: -549.642 kcal/mol + -analytic 2.6012e+002 7.3174e-002 -1.0250e+004 -1.0556e+002 -1.6002e+002 +# -Range: 0-300 + +3.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)3-5 +3.0000 H+ + -llnl_gamma 4.0 + log_k -22.4864 + -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5 +# Enthalpy of formation: -711.667 kcal/mol + -analytic 3.7433e+002 1.2938e-001 -1.2791e+004 -1.5861e+002 -1.9970e+002 +# -Range: 0-300 + +3.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)3---- +3.0000 H+ + -llnl_gamma 4.0 + log_k -10.5864 + -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4 +# Enthalpy of formation: -699.601 kcal/mol + -analytic 3.7956e+002 1.1163e-001 -1.0607e+004 -1.5674e+002 -1.6562e+002 +# -Range: 0-300 + +1.0000 NpO2+ + 1.0000 HCO3- = NpO2CO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.7288 + -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3- +# Enthalpy of formation: -382.113 kcal/mol + -analytic 1.4634e+002 2.6576e-002 -8.2036e+003 -5.3534e+001 -1.2805e+002 +# -Range: 0-300 + +1.0000 NpO2+ + 1.0000 Cl- = NpO2Cl + -llnl_gamma 3.0 + log_k -0.4 + -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl +# Enthalpy of formation: -269.986 kcal/mol + -analytic 4.5109e+002 9.0437e-002 -1.5453e+004 -1.7241e+002 -2.6371e+002 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 Cl- = NpO2Cl+ + -llnl_gamma 4.0 + log_k -0.2 + -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+ +# Enthalpy of formation: -242.814 kcal/mol + -analytic -1.2276e+003 -2.5435e-001 3.8507e+004 4.7447e+002 6.5715e+002 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 F- = NpO2F + -llnl_gamma 3.0 + log_k +1.0000 + -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F +# Enthalpy of formation: -305.709 kcal/mol + -analytic -1.9364e+002 -4.4083e-002 4.5602e+003 7.7791e+001 7.7840e+001 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 F- = NpO2F+ + -llnl_gamma 4.0 + log_k +4.6000 + -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ +# Enthalpy of formation: -285.598 kcal/mol + -analytic 9.6320e+002 2.4799e-001 -2.7614e+004 -3.7985e+002 -4.7128e+002 +# -Range: 25-150 + +2.0000 F- + 1.0000 NpO2++ = NpO2F2 + -llnl_gamma 3.0 + log_k +7.8000 + -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 +# Enthalpy of formation: -365.337 kcal/mol + -analytic 1.9648e+002 6.4083e-002 -4.5601e+003 -7.7790e+001 -7.7840e+001 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4 + -llnl_gamma 3.0 + log_k +0.6000 + -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 +# Enthalpy of formation: -538.087 kcal/mol + -analytic 1.0890e+003 2.7738e-001 -3.0654e+004 -4.3171e+002 -5.2317e+002 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4+ + -llnl_gamma 4.0 + log_k +2.3000 + -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ +# Enthalpy of formation: -512.249 kcal/mol + -analytic -5.6996e+003 -1.4008e+000 1.6898e+005 2.2441e+003 2.8838e+003 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 HPO4-- = NpO2HPO4 + -llnl_gamma 3.0 + log_k +8.2000 + -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 +# Enthalpy of formation: -516.022 kcal/mol + -analytic 4.8515e+003 1.2189e+000 -1.4069e+005 -1.9135e+003 -2.4011e+003 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 HPO4-- = NpO2HPO4- + -llnl_gamma 4.0 + log_k +3.5000 + -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- +# Enthalpy of formation: -530.642 kcal/mol + -analytic -4.1705e+003 -9.9302e-001 1.2287e+005 1.6399e+003 2.0969e+003 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 H2O = NpO2OH +1.0000 H+ + -llnl_gamma 3.0 + log_k -8.9 + -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH +# Enthalpy of formation: -291.635 kcal/mol + -analytic -4.5710e+002 -1.2286e-001 1.0640e+004 1.8151e+002 1.8163e+002 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 H2O = NpO2OH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.2 + -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+ +# Enthalpy of formation: -263.608 kcal/mol + -analytic 1.7485e+002 4.0017e-002 -7.5154e+003 -6.7399e+001 -1.2823e+002 +# -Range: 25-150 + +1.0000 SO4-- + 1.0000 NpO2++ = NpO2SO4 + -llnl_gamma 3.0 + log_k +3.3000 + -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 +# Enthalpy of formation: -418.308 kcal/mol + -analytic -1.5624e+002 7.3296e-003 6.7555e+003 5.4435e+001 1.1527e+002 +# -Range: 25-150 + +1.0000 SO4-- + 1.0000 NpO2+ = NpO2SO4- + -llnl_gamma 4.0 + log_k +0.4000 + -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- +# Enthalpy of formation: -446.571 kcal/mol + -analytic -3.1804e+002 -9.3472e-002 7.6002e+003 1.2965e+002 1.2973e+002 +# -Range: 25-150 + +1.0000 Np+++ + 1.0000 H2O = NpOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7 + -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2 +# Enthalpy of formation: -182.322 kcal/mol + -analytic 1.4062e+002 3.2671e-002 -6.7555e+003 -5.4435e+001 -1.1526e+002 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 H2O = NpOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -1 + -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3 +# Enthalpy of formation: -189.013 kcal/mol + -analytic -1.8373e+002 -5.2443e-002 2.7025e+003 7.6503e+001 4.6154e+001 +# -Range: 25-150 + +1.0000 SO4-- + 1.0000 Np++++ = NpSO4++ + -llnl_gamma 4.5 + log_k +5.5000 + -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 +# Enthalpy of formation: -345.331 kcal/mol + -analytic 3.9477e+002 1.1981e-001 -1.0978e+004 -1.5687e+002 -1.8736e+002 +# -Range: 25-150 + +1.0000 H2O = OH- +1.0000 H+ + -llnl_gamma 3.5 + log_k -13.9951 + -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH- +# Enthalpy of formation: -54.977 kcal/mol + -analytic -6.7506e+001 -3.0619e-002 -1.9901e+003 2.8004e+001 -3.1033e+001 +# -Range: 0-300 + +2.0000 HPO4-- = P2O7---- +1.0000 H2O + -llnl_gamma 4.0 + log_k -3.7463 + -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4 +# Enthalpy of formation: -2271.1 kJ/mol + -analytic 4.0885e+002 1.3243e-001 -1.1373e+004 -1.6727e+002 -1.7758e+002 +# -Range: 0-300 + +3.0000 H+ + 1.0000 HPO4-- = PH4+ +2.0000 O2 + -llnl_gamma 4.0 + log_k -212.7409 + -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 F- = PO3F-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +7.1993 + -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- = PO4--- +1.0000 H+ + -llnl_gamma 4.0 + log_k -12.3218 + -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 +# Enthalpy of formation: -305.3 kcal/mol + -analytic -7.6170e+001 -3.3574e-002 1.3405e+002 2.9658e+001 2.1140e+000 +# -Range: 0-300 + +2.0000 BrO3- + 1.0000 Pb++ = Pb(BrO3)2 + -llnl_gamma 3.0 + log_k +5.1939 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Pb++ = Pb(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.1133 + -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2 +# Enthalpy of formation: -229.46 kcal/mol + -analytic -1.7315e+001 -1.0618e-003 -3.6365e+003 6.9263e+000 5.8659e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Pb++ = Pb(Acetate)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -8.972 + -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3- +# Enthalpy of formation: -348.76 kcal/mol + -analytic 1.2417e+001 -3.1481e-003 -9.4152e+003 -1.6846e+000 1.3623e+006 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Pb++ = Pb(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -11.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 ClO3- + 1.0000 Pb++ = Pb(ClO3)2 + -llnl_gamma 3.0 + log_k -0.5133 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Pb++ = Pb(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -17.0902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Pb++ = Pb(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -28.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 Pb++ = Pb(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +1.2455 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Pb++ + 1.0000 H2O = Pb2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -6.3951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Pb++ = Pb3(OH)4++ +4.0000 H+ + -llnl_gamma 4.5 + log_k -23.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Pb++ + 4.0000 H2O = Pb4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -20.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +8.0000 H2O + 6.0000 Pb++ = Pb6(OH)8++++ +8.0000 H+ + -llnl_gamma 5.5 + log_k -43.5606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 Br- = PbBr+ + -llnl_gamma 4.0 + log_k +1.1831 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Pb++ = PbBr2 + -llnl_gamma 3.0 + log_k +1.5062 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Br- + 1.0000 Pb++ = PbBr3- + -llnl_gamma 4.0 + log_k +1.2336 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 BrO3- = PbBrO3+ + -llnl_gamma 4.0 + log_k +1.9373 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 HAcetate = PbAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.3603 + -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+ +# Enthalpy of formation: -115.88 kcal/mol + -analytic -2.6822e+001 1.0992e-003 7.3688e+002 8.4407e+000 7.0266e+004 +# -Range: 0-300 + +1.0000 Pb++ + 1.0000 HCO3- = PbCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7488 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 Cl- = PbCl+ + -llnl_gamma 4.0 + log_k +1.4374 + -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ +# Enthalpy of formation: -38.63 kcal/mol + -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Pb++ = PbCl2 + -llnl_gamma 3.0 + log_k +2.0026 + -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 +# Enthalpy of formation: -77.7 kcal/mol + -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Pb++ = PbCl3- + -llnl_gamma 4.0 + log_k +1.6881 + -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- +# Enthalpy of formation: -117.7 kcal/mol + -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Pb++ = PbCl4-- + -llnl_gamma 4.0 + log_k +1.4909 + -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 +# Enthalpy of formation: -161.23 kcal/mol + -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001 +# -Range: 0-300 + +1.0000 Pb++ + 1.0000 ClO3- = PbClO3+ + -llnl_gamma 4.0 + log_k -0.2208 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 F- = PbF+ + -llnl_gamma 4.0 + log_k +0.8284 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Pb++ = PbF2 + -llnl_gamma 3.0 + log_k +1.6132 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 HPO4-- + 1.0000 H+ = PbH2PO4+ + -llnl_gamma 4.0 + log_k +1.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 HPO4-- = PbHPO4 + -llnl_gamma 3.0 + log_k +3.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 I- = PbI+ + -llnl_gamma 4.0 + log_k +1.9597 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 I- + 1.0000 Pb++ = PbI2 + -llnl_gamma 3.0 + log_k +2.7615 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 I- + 1.0000 Pb++ = PbI3- + -llnl_gamma 4.0 + log_k +3.3355 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 I- + 1.0000 Pb++ = PbI4-- + -llnl_gamma 4.0 + log_k +4.0672 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 NO3- = PbNO3+ + -llnl_gamma 4.0 + log_k +1.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 H2O = PbOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pb++ = PbP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +7.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Thiocyanate- + 1.0000 Pb++ = PbThiocyanate+ + -llnl_gamma 4.0 + log_k +0.9827 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pd++ + 1.0000 Cl- = PdCl+ + -llnl_gamma 4.0 + log_k +6.0993 + -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+ +# Enthalpy of formation: -5.5 kcal/mol + -analytic 7.2852e+001 3.6886e-002 7.3102e+002 -3.2402e+001 1.1385e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Pd++ = PdCl2 + -llnl_gamma 3.0 + log_k +10.7327 + -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2 +# Enthalpy of formation: -53.6 kcal/mol + -analytic 1.6849e+002 7.9321e-002 8.2874e+002 -7.4416e+001 1.2882e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Pd++ = PdCl3- + -llnl_gamma 4.0 + log_k +13.0937 + -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- +# Enthalpy of formation: -102 kcal/mol + -analytic 4.5978e+001 6.2999e-002 6.9333e+003 -3.0257e+001 1.0817e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Pd++ = PdCl4-- + -llnl_gamma 4.0 + log_k +15.1615 + -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2 +# Enthalpy of formation: -154 kcal/mol + -analytic -3.2209e+001 5.3432e-002 1.2180e+004 -3.7814e+000 1.9006e+002 +# -Range: 0-300 + +1.0000 Pd++ + 1.0000 H2O = PdO +2.0000 H+ + -llnl_gamma 3.0 + log_k -2.19 + -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO +# Enthalpy of formation: -24.7 kcal/mol + -analytic 1.3587e+002 2.9292e-002 -4.6645e+003 -5.2997e+001 -7.2825e+001 +# -Range: 0-300 + +1.0000 Pd++ + 1.0000 H2O = PdOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -1.0905 + -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ +# Enthalpy of formation: -27 kcal/mol + -analytic 1.4291e+001 5.8382e-003 -1.9881e+002 -6.6475e+000 -3.1065e+000 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Pm+++ = Pm(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.9576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pm+++ = Pm(HPO4)2- + -llnl_gamma 4.0 + log_k +9.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Pm+++ = Pm(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.7902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Pm+++ = Pm(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.1852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pm+++ = Pm(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.6837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Pm+++ = Pm(SO4)2- + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HCO3- = PmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.6288 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 Cl- = PmCl++ + -llnl_gamma 4.5 + log_k +0.3400 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 F- = PmF++ + -llnl_gamma 4.5 + log_k +3.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HPO4-- + 1.0000 H+ = PmH2PO4++ + -llnl_gamma 4.5 + log_k +9.6054 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HCO3- = PmHCO3++ + -llnl_gamma 4.5 + log_k +2.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HPO4-- = PmHPO4+ + -llnl_gamma 4.0 + log_k +5.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 NO3- = PmNO3++ + -llnl_gamma 4.5 + log_k +1.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 H2O = PmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HPO4-- = PmPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.3718 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Pm+++ = PmSO4+ + -llnl_gamma 4.0 + log_k +3.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Pr+++ = Pr(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.8525 + -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+ +# Enthalpy of formation: -406.71 kcal/mol + -analytic -1.6464e+001 6.2989e-004 -4.4771e+002 3.6947e+000 3.3816e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Pr+++ = Pr(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.2023 + -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3 +# Enthalpy of formation: -526.75 kcal/mol + -analytic -1.2007e+001 4.9332e-004 0.0000e+000 0.0000e+000 3.2789e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Pr+++ = Pr(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.1076 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pr+++ = Pr(HPO4)2- + -llnl_gamma 4.0 + log_k +8.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pr+++ = Pr(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.5637 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Pr+++ = Pr(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pr+++ + 1.0000 HAcetate = PrAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.0451 + -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2 +# Enthalpy of formation: -287.88 kcal/mol + -analytic -8.5624e+000 9.3878e-004 -5.7551e+002 2.2087e+000 2.4126e+005 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HCO3- = PrCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.7722 + -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+ +# Enthalpy of formation: -311.6 kcal/mol + -analytic 2.2079e+002 5.2156e-002 -6.5821e+003 -8.7701e+001 -1.0277e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 Cl- = PrCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2 +# Enthalpy of formation: -205.3 kcal/mol + -analytic 7.5152e+001 3.7446e-002 -1.6661e+003 -3.2490e+001 -2.6020e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Pr+++ = PrCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+ +# Enthalpy of formation: -243.8 kcal/mol + -analytic 2.2848e+002 8.1250e-002 -6.0401e+003 -9.3909e+001 -9.4318e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Pr+++ = PrCl3 + -llnl_gamma 3.0 + log_k -0.3203 + -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3 +# Enthalpy of formation: -285.2 kcal/mol + -analytic 4.5016e+002 1.3095e-001 -1.2588e+004 -1.8075e+002 -1.9656e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Pr+++ = PrCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4- +# Enthalpy of formation: -329.5 kcal/mol + -analytic 5.4245e+002 1.3647e-001 -1.5564e+004 -2.1485e+002 -2.4302e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 F- = PrF++ + -llnl_gamma 4.5 + log_k +4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2 +# Enthalpy of formation: -243.4 kcal/mol + -analytic 9.5146e+001 4.1115e-002 -2.5463e+003 -3.8236e+001 -3.9760e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Pr+++ = PrF2+ + -llnl_gamma 4.0 + log_k +7.3447 + -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+ +# Enthalpy of formation: -325.6 kcal/mol + -analytic 2.4997e+002 8.5251e-002 -6.1908e+003 -9.9912e+001 -9.6675e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Pr+++ = PrF3 + -llnl_gamma 3.0 + log_k +9.6610 + -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 +# Enthalpy of formation: -410.8 kcal/mol + -analytic 4.7885e+002 1.3764e-001 -1.2080e+004 -1.8980e+002 -1.8864e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Pr+++ = PrF4- + -llnl_gamma 4.0 + log_k +11.5375 + -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4- +# Enthalpy of formation: -500.7 kcal/mol + -analytic 5.5774e+002 1.4067e-001 -1.3523e+004 -2.1933e+002 -2.1118e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HPO4-- + 1.0000 H+ = PrH2PO4++ + -llnl_gamma 4.5 + log_k +9.5950 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 +# Enthalpy of formation: -481.5 kcal/mol + -analytic 1.0501e+002 6.3059e-002 3.8161e+002 -4.6656e+001 5.9234e+000 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HCO3- = PrHCO3++ + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 +# Enthalpy of formation: -336.8 kcal/mol + -analytic 2.2010e+001 2.8541e-002 1.4574e+003 -1.3522e+001 2.2734e+001 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HPO4-- = PrHPO4+ + -llnl_gamma 4.0 + log_k +5.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pr+++ + 1.0000 NO3- = PrNO3++ + -llnl_gamma 4.5 + log_k +0.6546 + -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2 +# Enthalpy of formation: -224.9 kcal/mol + -analytic 1.4297e+001 2.5214e-002 2.1756e+003 -1.1490e+001 3.3943e+001 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 H2O = PrO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -17.29 + -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ +# Enthalpy of formation: -209 kcal/mol + -analytic 1.7927e+002 2.9467e-002 -1.3815e+004 -6.4259e+001 -2.1562e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Pr+++ = PrO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -37.5852 + -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- +# Enthalpy of formation: -233.4 kcal/mol + -analytic -4.4480e+001 -1.6327e-002 -7.9031e+003 1.9348e+001 -8.5440e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Pr+++ = PrO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.5901 + -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H +# Enthalpy of formation: -250.1 kcal/mol + -analytic 3.3930e+002 4.4894e-002 -2.3769e+004 -1.2106e+002 -3.7099e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 H2O = PrOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.274 + -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2 +# Enthalpy of formation: -217.7 kcal/mol + -analytic 5.6599e+001 1.1073e-002 -5.9197e+003 -1.9525e+001 -9.2388e+001 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HPO4-- = PrPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.7218 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Pr+++ = PrSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+ +# Enthalpy of formation: -381.5 kcal/mol + -analytic 2.9156e+002 8.4671e-002 -1.0638e+004 -1.1509e+002 -1.6608e+002 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)2 + -llnl_gamma 3.0 + log_k +23.8483 + -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 +# Enthalpy of formation: -3094.13 kJ/mol + -analytic 9.2387e+002 3.2577e-001 -2.0881e+004 -3.7466e+002 -3.5492e+002 +# -Range: 0-200 + +3.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)3-- + -llnl_gamma 4.0 + log_k +33.4599 + -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2 +# Enthalpy of formation: -4418.63 kJ/mol + -analytic 6.4515e+002 2.3011e-001 -1.2752e+004 -2.5761e+002 -1.9917e+002 +# -Range: 0-300 + +4.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)4---- + -llnl_gamma 4.0 + log_k +43.2467 + -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4 +# Enthalpy of formation: -5781.7 kJ/mol + -analytic 8.5301e+002 3.0730e-001 -1.3644e+004 -3.4573e+002 -2.1316e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Pu++++ = Pu(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -2.3235 + -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2 +# Enthalpy of formation: -1033.22 kJ/mol + -analytic 7.5979e+001 6.8394e-003 -6.3710e+003 -2.3833e+001 -9.9435e+001 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Pu++++ = Pu(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -5.281 + -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+ +# Enthalpy of formation: -1296.83 kJ/mol + -analytic 1.0874e+002 1.4199e-002 -8.4954e+003 -3.6278e+001 -1.3259e+002 +# -Range: 0-300 + +4.0000 H2O + 1.0000 Pu++++ = Pu(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -9.5174 + -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 +# Enthalpy of formation: -1570.13 kJ/mol + -analytic 2.7913e+002 1.0252e-001 -1.1289e+004 -1.1369e+002 -1.9181e+002 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Pu++++ = Pu(SO4)2 + -llnl_gamma 3.0 + log_k +10.2456 + -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2 +# Enthalpy of formation: -2314.08 kJ/mol + -analytic 5.3705e+002 1.9308e-001 -1.3213e+004 -2.1824e+002 -2.2457e+002 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Pu+++ = Pu(SO4)2- + -llnl_gamma 4.0 + log_k +6.3200 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pu++++ + 1.0000 F- = PuF+++ + -llnl_gamma 5.0 + log_k +8.4600 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Pu++++ = PuF2++ + -llnl_gamma 4.5 + log_k +15.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Pu++++ = PuF3+ + -llnl_gamma 4.0 + log_k +5.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 F- + 1.0000 Pu++++ = PuF4 + -llnl_gamma 3.0 + log_k +4.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pu+++ + 1.0000 HPO4-- + 1.0000 H+ = PuH2PO4++ + -llnl_gamma 4.5 + log_k +9.6817 + -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2 +# Enthalpy of formation: -1855.04 kJ/mol + -analytic 2.1595e+002 6.4502e-002 -6.4723e+003 -8.2341e+001 -1.0106e+002 +# -Range: 0-300 + +1.0000 Pu++++ + 1.0000 HPO4-- = PuHPO4++ + -llnl_gamma 4.5 + log_k +13.0103 + -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2 +# Enthalpy of formation: -1787.67 kJ/mol + -analytic 2.2662e+002 7.1073e-002 -6.9134e+003 -8.5504e+001 -1.0794e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 PuO2++ = PuO2(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.7428 + -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2 +# Enthalpy of formation: -2149.11 kJ/mol + -analytic 2.6589e+002 7.6132e-002 -9.7187e+003 -1.0577e+002 -1.5173e+002 +# -Range: 0-300 + +1.0000 PuO2++ + 1.0000 Cl- = PuO2Cl+ + -llnl_gamma 4.0 + log_k -0.2084 + -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+ +# Enthalpy of formation: -977.045 kJ/mol + -analytic 9.8385e+001 3.8617e-002 -2.5210e+003 -4.1075e+001 -3.9367e+001 +# -Range: 0-300 + +1.0000 PuO2++ + 1.0000 F- = PuO2F+ + -llnl_gamma 4.0 + log_k +5.6674 + -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+ +# Enthalpy of formation: -1162.13 kJ/mol + -analytic 1.1412e+002 4.1224e-002 -2.0503e+003 -4.6009e+001 -3.2027e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 PuO2++ = PuO2F2 + -llnl_gamma 3.0 + log_k +10.9669 + -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2 +# Enthalpy of formation: -1507.75 kJ/mol + -analytic 2.5502e+002 9.1597e-002 -4.4557e+003 -1.0362e+002 -7.5752e+001 +# -Range: 0-200 + +3.0000 F- + 1.0000 PuO2++ = PuO2F3- + -llnl_gamma 4.0 + log_k +15.9160 + -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- +# Enthalpy of formation: -1857.02 kJ/mol + -analytic 3.6102e+002 8.6364e-002 -8.7129e+003 -1.3805e+002 -1.3606e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 PuO2++ = PuO2F4-- + -llnl_gamma 4.0 + log_k +18.7628 + -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2 +# Enthalpy of formation: -2202.95 kJ/mol + -analytic 4.6913e+002 1.3649e-001 -9.8336e+003 -1.8510e+002 -1.5358e+002 +# -Range: 0-300 + +1.0000 PuO2++ + 1.0000 HPO4-- + 1.0000 H+ = PuO2H2PO4+ + -llnl_gamma 4.0 + log_k +11.2059 + -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+ +# Enthalpy of formation: -2120.3 kJ/mol + -analytic 2.1053e+002 6.8671e-002 -4.3390e+003 -8.2930e+001 -6.7768e+001 +# -Range: 0-300 + +1.0000 PuO2+ + 1.0000 H2O = PuO2OH +1.0000 H+ + -llnl_gamma 3.0 + log_k -9.6674 + -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH +# Enthalpy of formation: -1130.85 kJ/mol + -analytic 7.1080e+001 2.6141e-002 -5.0337e+003 -2.8956e+001 -8.5504e+001 +# -Range: 0-200 + +1.0000 PuO2++ + 1.0000 H2O = PuO2OH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.6379 + -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+ +# Enthalpy of formation: -1062.13 kJ/mol + -analytic -3.9012e+000 1.1645e-003 -1.1299e+003 1.3419e+000 -1.4364e+005 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 PuO2++ = PuO2SO4 + -llnl_gamma 3.0 + log_k +3.2658 + -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4 +# Enthalpy of formation: -1711.11 kJ/mol + -analytic 2.0363e+002 7.3903e-002 -5.1940e+003 -8.2833e+001 -8.8273e+001 +# -Range: 0-200 + +1.0000 Pu+++ + 1.0000 H2O = PuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.968 + -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2 +# Enthalpy of formation: -823.876 kJ/mol + -analytic 3.0065e+000 3.0278e-003 -1.9675e+003 -1.6100e+000 -1.1524e+005 +# -Range: 0-300 + +1.0000 Pu++++ + 1.0000 H2O = PuOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -0.5048 + -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3 +# Enthalpy of formation: -773.549 kJ/mol + -analytic 4.1056e+001 1.1119e-003 -3.9252e+003 -1.1609e+001 -6.1260e+001 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Pu+++ = PuSO4+ + -llnl_gamma 4.0 + log_k +3.4935 + -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+ +# Enthalpy of formation: -1486.55 kJ/mol + -analytic 1.9194e+002 7.7154e-002 -4.2751e+003 -7.9646e+001 -6.6765e+001 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Pu++++ = PuSO4++ + -llnl_gamma 4.5 + log_k +5.7710 + -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 +# Enthalpy of formation: -1433.16 kJ/mol + -analytic 1.9418e+002 7.5477e-002 -4.2767e+003 -7.9425e+001 -6.6792e+001 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Ra++ = Ra(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.9018 + -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2 +# Enthalpy of formation: -353.26 kcal/mol + -analytic 2.2767e+001 3.1254e-003 -6.4558e+003 -7.2253e+000 7.0689e+005 +# -Range: 0-300 + +1.0000 Ra++ + 1.0000 HAcetate = RaAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.709 + -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+ +# Enthalpy of formation: -239.38 kcal/mol + -analytic -1.8268e+001 2.9956e-003 1.9313e+001 5.2767e+000 4.9771e+004 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Rb+ = Rb(Acetate)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.7636 + -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2- +# Enthalpy of formation: -292.49 kcal/mol + -analytic -1.9198e+002 -4.2101e-002 5.5792e+003 7.1152e+001 8.7114e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 Br- = RbBr + -llnl_gamma 3.0 + log_k -1.2168 + -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr +# Enthalpy of formation: -85.73 kcal/mol + -analytic 1.2054e+002 3.3825e-002 -3.9500e+003 -4.7920e+001 -6.1671e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 HAcetate = RbAcetate +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.7279 + -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate +# Enthalpy of formation: -174.95 kcal/mol + -analytic 1.5661e+001 -2.4230e-003 -2.5280e+003 -5.4433e+000 2.0344e+005 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 Cl- = RbCl + -llnl_gamma 3.0 + log_k -0.9595 + -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl +# Enthalpy of formation: -96.8 kcal/mol + -analytic 1.2689e+002 3.5557e-002 -4.0822e+003 -5.0412e+001 -6.3736e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 F- = RbF + -llnl_gamma 3.0 + log_k +0.9602 + -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF +# Enthalpy of formation: -139.71 kcal/mol + -analytic 1.3893e+002 3.8188e-002 -3.8677e+003 -5.5109e+001 -6.0393e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 I- = RbI + -llnl_gamma 3.0 + log_k -0.8136 + -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI +# Enthalpy of formation: -71.92 kcal/mol + -analytic 1.1486e+002 3.3121e-002 -3.4217e+003 -4.6096e+001 -5.3426e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)2+ + -llnl_gamma 4.0 + log_k +3.7527 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)3 + -llnl_gamma 3.0 + log_k +4.2976 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Ru+++ = Ru(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.5148 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru(OH)2++ + 1.0000 Cl- = Ru(OH)2Cl+ + -llnl_gamma 4.0 + log_k +1.3858 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl2 + -llnl_gamma 3.0 + log_k +1.8081 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl3- + -llnl_gamma 4.0 + log_k +1.6172 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl4-- + -llnl_gamma 4.0 + log_k +2.7052 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ru(OH)2++ = Ru(OH)2SO4 + -llnl_gamma 3.0 + log_k +1.7941 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4 +# Enthalpy of formation: -0 kcal/mol + +#3.0000 H2O + 1.0000 Ru++ + 0.5000 O2 = Ru(OH)4 +2.0000 H+ +# Ru(OH)2++ +1.0000 H2O +0.5000 O2 = 4.0000 H+ + 1.0000 RuO4-- log_k -25.2470 +# 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 log_k +0.1610 +#1 + 2 + 3 +2H2O + Ru(OH)2++ = Ru(OH)4 + 2H+ + -llnl_gamma 3.0 +# log_k +18.0322 + log_k -7.0538 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Ru+++ = Ru(SO4)2- + -llnl_gamma 4.0 + log_k +3.0627 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +4.0000 Ru(OH)2++ + 4.0000 H2O = Ru4(OH)12++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k +7.1960 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru++ + 1.0000 Cl- = RuCl+ + -llnl_gamma 4.0 + log_k -0.4887 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru+++ + 1.0000 Cl- = RuCl++ + -llnl_gamma 4.5 + log_k +2.1742 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Ru+++ = RuCl4- + -llnl_gamma 4.0 + log_k +4.1418 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- +# Enthalpy of formation: -0 kcal/mol + +5.0000 Cl- + 1.0000 Ru+++ = RuCl5-- + -llnl_gamma 4.0 + log_k +3.8457 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 +# Enthalpy of formation: -0 kcal/mol + +6.0000 Cl- + 1.0000 Ru+++ = RuCl6--- + -llnl_gamma 4.0 + log_k +3.4446 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru+++ + 1.0000 H2O = RuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.2392 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ru++ = RuSO4 + -llnl_gamma 3.0 + log_k +2.3547 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ru+++ = RuSO4+ + -llnl_gamma 4.0 + log_k +1.9518 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HS- = S-- +1.0000 H+ + -llnl_gamma 5.0 + log_k -12.9351 + -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2 +# Enthalpy of formation: 32.928 kJ/mol + -analytic 9.7756e+001 3.2913e-002 -5.0784e+003 -4.1812e+001 -7.9273e+001 +# -Range: 0-300 + +2.0000 H+ + 2.0000 SO3-- = S2O5-- + H2O + -llnl_gamma 4.0 + log_k 9.5934 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.12262E+03 0.62883E-01 -0.18005E+04 -0.50798E+02 -0.28132E+02 +# -Range: 0-300 + +2.0000 H+ + 1.0000 SO3-- = SO2 +1.0000 H2O + -llnl_gamma 3.0 + log_k +9.0656 + -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2 +# Enthalpy of formation: -77.194 kcal/mol + -analytic 9.4048e+001 6.2127e-002 -1.1072e+003 -4.0310e+001 -1.7305e+001 +# -Range: 0-300 + +1.0000 Sb(OH)3 + 1.0000 H+ = Sb(OH)2+ +1.0000 H2O + -llnl_gamma 4.0 + log_k +1.4900 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ +# Enthalpy of formation: -0 kcal/mol + + -analytic -4.9192e+000 -1.6439e-004 1.4777e+003 6.0724e-001 2.3059e+001 +# -Range: 0-300 + +1.0000 Sb(OH)3 + 1.0000 H+ + 1.0000 F- = Sb(OH)2F +1.0000 H2O + -llnl_gamma 3.0 + log_k +7.1700 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F +# Enthalpy of formation: -0 kcal/mol + + -analytic -1.6961e+002 5.7364e-002 2.7207e+004 3.7969e+001 -2.2834e+006 +# -Range: 0-300 + +1.0000 Sb(OH)3 + 1.0000 H2O = Sb(OH)4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -11.92 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4- +# Enthalpy of formation: -0 kcal/mol + + -analytic 4.9839e+001 -6.7112e-003 -4.8976e+003 -1.7138e+001 -8.3725e+004 +# -Range: 0-300 + +4.0000 HS- + 2.0000 Sb(OH)3 + 2.0000 H+ = Sb2S4-- +6.0000 H2O + -llnl_gamma 4.0 + log_k +39.1100 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 +# Enthalpy of formation: -0 kcal/mol + + -analytic 1.7631e+002 8.3686e-002 9.7091e+003 -7.8605e+001 1.5145e+002 +# -Range: 0-300 + +4.0000 Cl- + 3.0000 H+ + 1.0000 Sb(OH)3 = SbCl4- +3.0000 H2O + -llnl_gamma 4.0 + log_k +3.0720 + -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Sc+++ = Sc(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.7237 + -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+ +# Enthalpy of formation: -389.32 kcal/mol + -analytic -4.1862e+001 -3.9443e-005 2.1444e+002 1.2616e+001 5.5442e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Sc+++ = Sc(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -6.6777 + -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3 +# Enthalpy of formation: -511.84 kcal/mol + -analytic -5.2525e+001 1.6181e-003 7.5022e+002 1.3988e+001 7.3540e+005 +# -Range: 0-300 + +1.0000 Sc+++ + 1.0000 HAcetate = ScAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -1.4294 + -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2 +# Enthalpy of formation: -268.1 kcal/mol + -analytic -2.3400e+001 1.3144e-004 1.1125e+002 7.3527e+000 3.0025e+005 +# -Range: 0-300 + +6.0000 F- + 4.0000 H+ + 1.0000 SiO2 = SiF6-- +2.0000 H2O + -llnl_gamma 4.0 + log_k +26.2749 + -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2 +# Enthalpy of formation: -571 kcal/mol + -analytic 2.3209e+002 1.0685e-001 5.8428e+002 -9.6798e+001 9.0486e+000 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Sm+++ = Sm(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.7132 + -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+ +# Enthalpy of formation: -403.5 kcal/mol + -analytic -1.4192e+001 2.1732e-003 -1.0267e+003 2.9516e+000 4.4389e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Sm+++ = Sm(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -7.8798 + -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3 +# Enthalpy of formation: -523.91 kcal/mol + -analytic -2.0765e+001 1.1047e-003 -5.1181e+002 3.4797e+000 5.0618e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Sm+++ = Sm(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Sm+++ = Sm(HPO4)2- + -llnl_gamma 4.0 + log_k +9.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with SmO2- +#4.0000 H2O + 1.0000 Sm+++ = Sm(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -36.8803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Sm+++ = Sm(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Sm+++ = Sm(SO4)2- + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sm+++ + 1.0000 HAcetate = SmAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -1.9205 + -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2 +# Enthalpy of formation: -284.55 kcal/mol + -analytic -1.1734e+001 1.0889e-003 -5.1061e+002 3.3317e+000 2.6395e+005 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HCO3- = SmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+ +# Enthalpy of formation: -308.8 kcal/mol + -analytic 2.3486e+002 5.3703e-002 -7.0193e+003 -9.2863e+001 -1.0960e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 Cl- = SmCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2 +# Enthalpy of formation: -201.7 kcal/mol + -analytic 9.4972e+001 3.9428e-002 -2.4198e+003 -3.9718e+001 -3.7787e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Sm+++ = SmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+ +# Enthalpy of formation: -240.3 kcal/mol + -analytic 2.5872e+002 8.4154e-002 -7.2061e+003 -1.0493e+002 -1.1252e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Sm+++ = SmCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3 +# Enthalpy of formation: -281.7 kcal/mol + -analytic 4.9535e+002 1.3520e-001 -1.4325e+004 -1.9720e+002 -2.2367e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Sm+++ = SmCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4- +# Enthalpy of formation: -326.2 kcal/mol + -analytic 6.0562e+002 1.4212e-001 -1.7982e+004 -2.3782e+002 -2.8077e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 F- = SmF++ + -llnl_gamma 4.5 + log_k +4.3687 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2 +# Enthalpy of formation: -239.9 kcal/mol + -analytic 1.1514e+002 4.3117e-002 -3.2853e+003 -4.5499e+001 -5.1297e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Sm+++ = SmF2+ + -llnl_gamma 4.0 + log_k +7.6379 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ +# Enthalpy of formation: -322.2 kcal/mol + -analytic 2.8030e+002 8.8143e-002 -7.2857e+003 -1.1092e+002 -1.1377e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Sm+++ = SmF3 + -llnl_gamma 3.0 + log_k +10.0275 + -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3 +# Enthalpy of formation: -407.7 kcal/mol + -analytic 5.2425e+002 1.4191e-001 -1.3728e+004 -2.0628e+002 -2.1436e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Sm+++ = SmF4- + -llnl_gamma 4.0 + log_k +11.9773 + -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4- +# Enthalpy of formation: -497.7 kcal/mol + -analytic 6.2228e+002 1.4659e-001 -1.5887e+004 -2.4275e+002 -2.4809e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HPO4-- + 1.0000 H+ = SmH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2 +# Enthalpy of formation: -477.8 kcal/mol + -analytic 1.2451e+002 6.4959e-002 -3.9576e+002 -5.3772e+001 -6.2124e+000 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HCO3- = SmHCO3++ + -llnl_gamma 4.5 + log_k +1.7724 + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2 +# Enthalpy of formation: -327.9 kcal/mol + -analytic 5.5520e+001 3.3265e-002 -7.3142e+002 -2.4727e+001 -1.1430e+001 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HPO4-- = SmHPO4+ + -llnl_gamma 4.0 + log_k +5.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sm+++ + 1.0000 NO3- = SmNO3++ + -llnl_gamma 4.5 + log_k +0.8012 + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2 +# Enthalpy of formation: -221.6 kcal/mol + -analytic 3.3782e+001 2.7125e-002 1.5091e+003 -1.8632e+001 2.3537e+001 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 H2O = SmO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.4837 + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+ +# Enthalpy of formation: -206.5 kcal/mol + -analytic 1.8554e+002 3.0198e-002 -1.3791e+004 -6.6588e+001 -2.1526e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Sm+++ = SmO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -35.0197 + -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2- +# Enthalpy of formation: -233.5 kcal/mol + -analytic 1.3508e+001 -8.3384e-003 -1.0325e+004 -1.5506e+000 -6.7392e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Sm+++ = SmO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.9304 + -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H +# Enthalpy of formation: -247.7 kcal/mol + -analytic 3.6882e+002 5.3761e-002 -2.4317e+004 -1.3305e+002 -3.7956e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 H2O = SmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9808 + -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2 +# Enthalpy of formation: -214.6 kcal/mol + -analytic 6.3793e+001 1.1977e-002 -6.0852e+003 -2.2198e+001 -9.4972e+001 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HPO4-- = SmPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sm+++ + 1.0000 SO4-- = SmSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ +# Enthalpy of formation: -377.8 kcal/mol + -analytic 3.0597e+002 8.6258e-002 -9.0231e+003 -1.2032e+002 -1.4089e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Sn++ = Sn(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.9102 + -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 +# Enthalpy of formation: -128.683 kcal/mol + -analytic -3.7979e+001 -1.0893e-002 -1.2048e+003 1.5100e+001 -2.0445e+001 +# -Range: 0-200 + +2.0000 H2O + 1.0000 Sn++++ = Sn(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -0.1902 + -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2 +# Enthalpy of formation: -129.888 kcal/mol + -analytic -2.1675e+001 5.9697e-003 3.3953e+003 4.8158e+000 -3.2042e+005 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Sn++++ = Sn(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k +0.5148 + -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+ +# Enthalpy of formation: -199.537 kcal/mol + -analytic -3.3294e+001 8.8580e-003 5.3803e+003 7.4994e+000 -4.8389e+005 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Sn++ = Sn(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -17.4052 + -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3- +# Enthalpy of formation: -184.417 kcal/mol + -analytic 1.5614e+002 1.9943e-002 -1.0700e+004 -5.8031e+001 -1.6701e+002 +# -Range: 0-300 + +4.0000 H2O + 1.0000 Sn++++ = Sn(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k +0.8497 + -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4 +# Enthalpy of formation: -268.682 kcal/mol + -analytic -7.9563e+001 -2.2641e-002 2.6682e+003 3.1614e+001 4.5337e+001 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Sn++++ = Sn(SO4)2 + -llnl_gamma 3.0 + log_k -0.8072 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sn++ + 1.0000 Cl- = SnCl+ + -llnl_gamma 4.0 + log_k +1.0500 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.0558e+002 8.2458e-002 -8.9329e+003 -1.2088e+002 -1.3948e+002 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Sn++ = SnCl2 + -llnl_gamma 3.0 + log_k +1.7100 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.6600e+002 1.0753e-001 -1.0006e+004 -1.4660e+002 -1.5624e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Sn++ = SnCl3- + -llnl_gamma 4.0 + log_k +1.6900 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.6019e+002 1.0602e-001 -1.0337e+004 -1.4363e+002 -1.6141e+002 +# -Range: 0-300 + +1.0000 Sn++ + 1.0000 F- = SnF+ + -llnl_gamma 4.0 + log_k +4.0800 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.0020e+002 7.5485e-002 -8.4231e+003 -1.1734e+002 -1.3152e+002 +# -Range: 0-300 + +2.0000 F- + 1.0000 Sn++ = SnF2 + -llnl_gamma 3.0 + log_k +6.6800 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 +# Enthalpy of formation: -0 kcal/mol + + -analytic 4.1241e+002 1.0988e-001 -1.1151e+004 -1.6207e+002 -1.7413e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Sn++ = SnF3- + -llnl_gamma 4.0 + log_k +9.4600 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- +# Enthalpy of formation: -0 kcal/mol + + -analytic 4.1793e+002 1.0898e-001 -1.1402e+004 -1.6273e+002 -1.7803e+002 +# -Range: 0-300 + +1.0000 Sn++ + 1.0000 H2O = SnOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.9851 + -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+ +# Enthalpy of formation: -65.349 kcal/mol + -analytic 7.7253e+001 1.9149e-002 -3.3745e+003 -3.0560e+001 -5.2679e+001 +# -Range: 0-300 + +1.0000 Sn++++ + 1.0000 H2O = SnOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k +0.6049 + -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3 +# Enthalpy of formation: -62.284 kcal/mol + -analytic -1.1548e+001 2.8878e-003 1.9476e+003 2.6622e+000 -1.6274e+005 +# -Range: 0-300 + +1.0000 Sn++++ + 1.0000 SO4-- = SnSO4++ + -llnl_gamma 4.5 + log_k -3.1094 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Sr++ = Sr(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.8212 + -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2 +# Enthalpy of formation: -363.74 kcal/mol + -analytic 1.2965e+001 4.7082e-003 -5.2538e+003 -5.2337e+000 7.4721e+005 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 HAcetate = SrAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.6724 + -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+ +# Enthalpy of formation: -247.22 kcal/mol + -analytic -1.4301e+001 1.2481e-003 -7.5690e+002 4.2760e+000 1.9800e+005 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 HCO3- = SrCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.4635 + -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 +# Enthalpy of formation: -288.62 kcal/mol + -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 Cl- = SrCl+ + -llnl_gamma 4.0 + log_k -0.2485 + -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ +# Enthalpy of formation: -169.79 kcal/mol + -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 F- = SrF+ + -llnl_gamma 4.0 + log_k +0.1393 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ +# Enthalpy of formation: -210.67 kcal/mol + -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 HPO4-- + 1.0000 H+ = SrH2PO4+ + -llnl_gamma 4.0 + log_k +0.7300 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 HPO4-- = SrHPO4 + -llnl_gamma 3.0 + log_k +2.0600 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 NO3- = SrNO3+ + -llnl_gamma 4.0 + log_k +0.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 H2O = SrOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -13.29 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Sr++ = SrP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +1.6537 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 SO4-- = SrSO4 + -llnl_gamma 3.0 + log_k +2.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Tb+++ = Tb(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+ +# Enthalpy of formation: -405.78 kcal/mol + -analytic -2.3910e+001 1.3433e-003 -8.0800e+002 6.3895e+000 4.8619e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Tb+++ = Tb(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3 +# Enthalpy of formation: -526.47 kcal/mol + -analytic -1.0762e+001 4.2361e-003 -1.5620e+003 -3.9317e-001 6.5745e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Tb+++ = Tb(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.5576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tb+++ = Tb(HPO4)2- + -llnl_gamma 4.0 + log_k +9.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tb+++ = Tb(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.6437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Tb+++ = Tb(SO4)2- + -llnl_gamma 4.0 + log_k +5.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tb+++ + 1.0000 HAcetate = TbAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2 +# Enthalpy of formation: -286.4 kcal/mol + -analytic -1.6817e+001 6.4290e-004 -3.4442e+002 5.0994e+000 2.7304e+005 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HCO3- = TbCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+ +# Enthalpy of formation: -310.4 kcal/mol + -analytic 2.2347e+002 5.4185e-002 -6.4127e+003 -8.9112e+001 -1.0013e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 Cl- = TbCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2 +# Enthalpy of formation: -203.5 kcal/mol + -analytic 7.1095e+001 3.7367e-002 -1.4676e+003 -3.1140e+001 -2.2921e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Tb+++ = TbCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+ +# Enthalpy of formation: -242.4 kcal/mol + -analytic 2.0699e+002 7.9609e-002 -5.0958e+003 -8.6337e+001 -7.9576e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Tb+++ = TbCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3 +# Enthalpy of formation: -284.3 kcal/mol + -analytic 4.0764e+002 1.2809e-001 -1.0704e+004 -1.6583e+002 -1.6715e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Tb+++ = TbCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4- +# Enthalpy of formation: -329.4 kcal/mol + -analytic 4.6247e+002 1.2926e-001 -1.2117e+004 -1.8639e+002 -1.8921e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 F- = TbF++ + -llnl_gamma 4.5 + log_k +4.6619 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2 +# Enthalpy of formation: -241.6 kcal/mol + -analytic 9.2579e+001 4.1327e-002 -2.3647e+003 -3.7293e+001 -3.6927e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Tb+++ = TbF2+ + -llnl_gamma 4.0 + log_k +8.1510 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ +# Enthalpy of formation: -324.3 kcal/mol + -analytic 2.3100e+002 8.4094e-002 -5.2548e+003 -9.3051e+001 -8.2065e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Tb+++ = TbF3 + -llnl_gamma 3.0 + log_k +10.6872 + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 +# Enthalpy of formation: -410.2 kcal/mol + -analytic 4.3730e+002 1.3479e-001 -1.0128e+004 -1.7489e+002 -1.5817e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Tb+++ = TbF4- + -llnl_gamma 4.0 + log_k +12.7836 + -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4- +# Enthalpy of formation: -500.9 kcal/mol + -analytic 4.8546e+002 1.3511e-001 -1.0189e+004 -1.9347e+002 -1.5913e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HPO4-- + 1.0000 H+ = TbH2PO4++ + -llnl_gamma 4.5 + log_k +9.3751 + -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2 +# Enthalpy of formation: -479.9 kcal/mol + -analytic 1.0042e+002 6.2886e-002 6.0975e+002 -4.5178e+001 9.4847e+000 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HCO3- = TbHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2 +# Enthalpy of formation: -335.3 kcal/mol + -analytic 1.7376e+001 2.8365e-002 1.6982e+003 -1.2044e+001 2.6494e+001 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HPO4-- = TbHPO4+ + -llnl_gamma 4.0 + log_k +5.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tb+++ + 1.0000 NO3- = TbNO3++ + -llnl_gamma 4.5 + log_k +0.5080 + -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 +# Enthalpy of formation: -223.8 kcal/mol + -analytic 8.7852e+000 2.4868e-002 2.5553e+003 -9.7944e+000 3.9871e+001 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 H2O = TbO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.1904 + -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ +# Enthalpy of formation: -209 kcal/mol + -analytic 1.7975e+002 2.9563e-002 -1.3407e+004 -6.4573e+001 -2.0926e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tb+++ = TbO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -34.2134 + -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2- +# Enthalpy of formation: -236.9 kcal/mol + -analytic 1.6924e+002 1.1804e-002 -1.9821e+004 -5.6781e+001 -3.0933e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tb+++ = TbO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.0508 + -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H +# Enthalpy of formation: -251 kcal/mol + -analytic 3.2761e+002 4.5225e-002 -2.2652e+004 -1.1727e+002 -3.5356e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 H2O = TbOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.8342 + -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2 +# Enthalpy of formation: -216.7 kcal/mol + -analytic 5.9574e+001 1.1625e-002 -5.8143e+003 -2.0759e+001 -9.0744e+001 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HPO4-- = TbPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.0782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tb+++ + 1.0000 SO4-- = TbSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ +# Enthalpy of formation: -379.6 kcal/mol + -analytic 2.9633e+002 8.5155e-002 -8.6346e+003 -1.1682e+002 -1.3482e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 TcO++ = TcO(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -3.3221 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 TcO++ + 1.0000 H2O = TcOOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -1.1355 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 2.0000 H+ + 1.0000 Th++++ = Th(H2PO4)2++ + -llnl_gamma 4.5 + log_k +23.2070 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)2 + -llnl_gamma 3.0 + log_k +22.6939 + -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2 +# Enthalpy of formation: -804.691 kcal/mol + -analytic 6.5208e+002 2.3099e-001 -1.2990e+004 -2.6457e+002 -2.2082e+002 +# -Range: 0-200 + +3.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)3-- + -llnl_gamma 4.0 + log_k +31.1894 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Th++++ = Th(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -7.1068 + -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2 +# Enthalpy of formation: -306.412 kcal/mol + -analytic -1.1274e+001 3.4195e-003 -3.7553e+002 3.1299e+000 -2.9696e+005 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Th++++ = Th(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.8623 + -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+ +# Enthalpy of formation: -368.165 kcal/mol +4.0000 H2O + 1.0000 Th++++ = Th(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -16.0315 + -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4 +# Enthalpy of formation: -432.209 kcal/mol + -analytic 2.9534e+001 1.5550e-002 -5.6680e+003 -1.2598e+001 -9.6262e+001 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Th++++ = Th(SO4)2 + -llnl_gamma 3.0 + log_k +9.6170 + -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 +# Enthalpy of formation: -610.895 kcal/mol + -analytic 4.6425e+002 1.6769e-001 -1.1195e+004 -1.8875e+002 -1.9027e+002 +# -Range: 0-200 + +3.0000 SO4-- + 1.0000 Th++++ = Th(SO4)3-- + -llnl_gamma 4.0 + log_k +10.4014 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 SO4-- + 1.0000 Th++++ = Th(SO4)4---- + -llnl_gamma 4.0 + log_k +8.4003 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Th++++ + 2.0000 H2O = Th2(OH)2+6 +2.0000 H+ + -llnl_gamma 6.0 + log_k -6.4618 + -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6 +# Enthalpy of formation: -489.005 kcal/mol + -analytic 6.8838e+001 -4.1348e-003 -6.4415e+003 -2.1200e+001 -1.0053e+002 +# -Range: 0-300 + +8.0000 H2O + 4.0000 Th++++ = Th4(OH)8+8 +8.0000 H+ + -llnl_gamma 6.0 + log_k -21.7568 + -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8 +# Enthalpy of formation: -1223.12 kcal/mol + -analytic 2.7826e+002 -2.3504e-003 -2.4410e+004 -8.7873e+001 -3.8097e+002 +# -Range: 0-300 + +15.0000 H2O + 6.0000 Th++++ = Th6(OH)15+9 +15.0000 H+ + -llnl_gamma 6.0 + log_k -37.7027 + -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9 +# Enthalpy of formation: -2018.03 kcal/mol + -analytic 5.2516e+002 3.3015e-003 -4.5237e+004 -1.6654e+002 -7.0603e+002 +# -Range: 0-300 + +1.0000 Th++++ + 1.0000 Cl- = ThCl+++ + -llnl_gamma 5.0 + log_k +0.9536 + -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 +# Enthalpy of formation: -223.718 kcal/mol + -analytic 9.7430e+001 3.9398e-002 -1.8653e+003 -4.1202e+001 -2.9135e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Th++++ = ThCl2++ + -llnl_gamma 4.5 + log_k +0.6758 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Th++++ = ThCl3+ + -llnl_gamma 4.0 + log_k +1.4975 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Th++++ = ThCl4 + -llnl_gamma 3.0 + log_k +1.0731 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Th++++ + 1.0000 F- = ThF+++ + -llnl_gamma 5.0 + log_k +7.8725 + -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3 +# Enthalpy of formation: -265.115 kcal/mol + -analytic 1.1679e+002 3.9201e-002 -2.2118e+003 -4.5736e+001 -3.4548e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Th++++ = ThF2++ + -llnl_gamma 4.5 + log_k +14.0884 + -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2 +# Enthalpy of formation: -345.959 kcal/mol + -analytic 2.3200e+002 7.9567e-002 -4.4418e+003 -9.1617e+001 -6.9379e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Th++++ = ThF3+ + -llnl_gamma 4.0 + log_k +18.7357 + -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+ +# Enthalpy of formation: -427.048 kcal/mol + -analytic 3.4511e+002 1.2149e-001 -6.5065e+003 -1.3770e+002 -1.0163e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Th++++ = ThF4 + -llnl_gamma 3.0 + log_k +22.1515 + -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4 +# Enthalpy of formation: -507.948 kcal/mol + -analytic 6.1206e+002 2.1878e-001 -1.1938e+004 -2.4857e+002 -2.0294e+002 +# -Range: 0-200 + +1.0000 Th++++ + 1.0000 HPO4-- + 1.0000 H+ = ThH2PO4+++ + -llnl_gamma 5.0 + log_k +11.7061 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 Th++++ + 1.0000 HPO4-- = ThH3PO4++++ + -llnl_gamma 5.5 + log_k +11.1197 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Th++++ + 1.0000 HPO4-- = ThHPO4++ + -llnl_gamma 4.5 + log_k +10.6799 + -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2 +# Enthalpy of formation: -492.59 kcal/mol +1.0000 Th++++ + 1.0000 H2O = ThOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -3.8871 + -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3 +# Enthalpy of formation: -1029.83 kJ/mol + -analytic 1.0495e+001 5.1532e-003 -8.6396e+002 -4.8420e+000 -9.2609e+004 +# -Range: 0-300 + +1.0000 Th++++ + 1.0000 SO4-- = ThSO4++ + -llnl_gamma 4.5 + log_k +5.3143 + -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2 +# Enthalpy of formation: -397.292 kcal/mol + -analytic 1.9443e+002 7.5245e-002 -4.5010e+003 -7.9379e+001 -7.0291e+001 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Tl+ = Tl(Acetate)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.0129 + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2- +# Enthalpy of formation: -230.62 kcal/mol + -analytic -1.8123e+002 -4.0616e-002 5.0741e+003 6.7216e+001 7.9229e+001 +# -Range: 0-300 + +1.0000 Tl+ + 1.0000 HAcetate = TlAcetate +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8672 + -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate +# Enthalpy of formation: -113.35 kcal/mol + -analytic 9.2977e+000 -3.4368e-003 -2.1748e+003 -3.1454e+000 1.7273e+005 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Tm+++ = Tm(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+ +# Enthalpy of formation: -408.49 kcal/mol + -analytic -2.8983e+001 2.0256e-003 -1.1525e+003 8.2163e+000 6.1820e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Tm+++ = Tm(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3 +# Enthalpy of formation: -529.9 kcal/mol + -analytic -2.8900e+001 4.9633e-003 -1.6574e+003 6.0186e+000 8.6624e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Tm+++ = Tm(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tm+++ = Tm(HPO4)2- + -llnl_gamma 4.0 + log_k +10.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tm+++ = Tm(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.0437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Tm+++ = Tm(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tm+++ + 1.0000 HAcetate = TmAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2 +# Enthalpy of formation: -288.5 kcal/mol + -analytic -1.6068e+001 1.2043e-003 -6.2777e+002 4.8318e+000 3.3363e+005 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HCO3- = TmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.1125 + -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+ +# Enthalpy of formation: -312.7 kcal/mol + -analytic 2.3889e+002 5.4733e-002 -6.9382e+003 -9.4581e+001 -1.0833e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 Cl- = TmCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2 +# Enthalpy of formation: -205.3 kcal/mol + -analytic 7.4795e+001 3.7655e-002 -1.5701e+003 -3.2531e+001 -2.4523e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Tm+++ = TmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+ +# Enthalpy of formation: -244.6 kcal/mol + -analytic 2.0352e+002 7.9173e-002 -4.8574e+003 -8.5202e+001 -7.5855e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Tm+++ = TmCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 +# Enthalpy of formation: -287 kcal/mol + -analytic 3.9793e+002 1.2777e-001 -1.0070e+004 -1.6272e+002 -1.5725e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Tm+++ = TmCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4- +# Enthalpy of formation: -333.1 kcal/mol + -analytic 4.3574e+002 1.2655e-001 -1.0713e+004 -1.7716e+002 -1.6730e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 F- = TmF++ + -llnl_gamma 4.5 + log_k +4.8085 + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2 +# Enthalpy of formation: -243 kcal/mol + -analytic 9.7686e+001 4.1890e-002 -2.5909e+003 -3.9059e+001 -4.0457e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Tm+++ = TmF2+ + -llnl_gamma 4.0 + log_k +8.3709 + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+ +# Enthalpy of formation: -325.8 kcal/mol + -analytic 2.2986e+002 8.4119e-002 -5.2144e+003 -9.2558e+001 -8.1433e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Tm+++ = TmF3 + -llnl_gamma 3.0 + log_k +10.9804 + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 +# Enthalpy of formation: -412 kcal/mol + -analytic 4.2855e+002 1.3445e-001 -9.7045e+003 -1.7177e+002 -1.5156e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Tm+++ = TmF4- + -llnl_gamma 4.0 + log_k +13.1501 + -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4- +# Enthalpy of formation: -503.6 kcal/mol + -analytic 4.6559e+002 1.3386e-001 -9.1790e+003 -1.8650e+002 -1.4337e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HPO4-- + 1.0000 H+ = TmH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2 +# Enthalpy of formation: -482.2 kcal/mol + -analytic 1.0360e+002 6.3085e-002 6.0731e+002 -4.6456e+001 9.4456e+000 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HCO3- = TmHCO3++ + -llnl_gamma 4.5 + log_k +1.7724 + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2 +# Enthalpy of formation: -332.2 kcal/mol + -analytic 3.3102e+001 3.1010e-002 2.9880e+002 -1.6791e+001 4.6524e+000 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HPO4-- = TmHPO4+ + -llnl_gamma 4.0 + log_k +5.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tm+++ + 1.0000 NO3- = TmNO3++ + -llnl_gamma 4.5 + log_k +0.2148 + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2 +# Enthalpy of formation: -226 kcal/mol + -analytic 1.1085e+001 2.4898e-002 2.5664e+003 -1.0861e+001 4.0043e+001 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 H2O = TmO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.8972 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+ +# Enthalpy of formation: -211.6 kcal/mol + -analytic 1.7572e+002 2.8756e-002 -1.3096e+004 -6.3150e+001 -2.0441e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tm+++ = TmO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.6741 + -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2- +# Enthalpy of formation: -241.4 kcal/mol + -analytic 3.3118e+001 -5.2802e-003 -1.1318e+004 -8.4764e+000 -4.6998e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tm+++ = TmO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.1712 + -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H +# Enthalpy of formation: -254.5 kcal/mol + -analytic 3.1648e+002 4.4527e-002 -2.1821e+004 -1.1345e+002 -3.4059e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 H2O = TmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6876 + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 5.7572e+001 1.1162e-002 -5.6381e+003 -2.0074e+001 -8.7994e+001 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HPO4-- = TmPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.4782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tm+++ + 1.0000 SO4-- = TmSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+ +# Enthalpy of formation: -381.12 kcal/mol + -analytic 3.0441e+002 8.6070e-002 -8.9592e+003 -1.1979e+002 -1.3989e+002 +# -Range: 0-300 + +4.0000 HCO3- + 1.0000 U++++ = U(CO3)4---- +4.0000 H+ + -llnl_gamma 4.0 + log_k -6.2534 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 HCO3- + 1.0000 U++++ = U(CO3)5-6 +5.0000 H+ + -llnl_gamma 4.0 + log_k -17.7169 + -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6 +# Enthalpy of formation: -3987.35 kJ/mol + -analytic 6.3020e+002 1.9391e-001 -1.9238e+004 -2.5912e+002 -3.0038e+002 +# -Range: 0-300 + +2.0000 NO3- + 1.0000 U++++ = U(NO3)2++ + -llnl_gamma 4.5 + log_k +2.2610 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 U++++ = U(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -4.57 + -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4 +# Enthalpy of formation: -1655.8 kJ/mol + -analytic 2.6685e+002 9.8204e-002 -9.4428e+003 -1.0871e+002 -1.6045e+002 +# -Range: 0-200 + +2.0000 Thiocyanate- + 1.0000 U++++ = U(Thiocyanate)2++ + -llnl_gamma 4.5 + log_k +4.2600 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 +# Enthalpy of formation: -456.4 kJ/mol + -analytic 6.2193e+000 2.7673e-002 2.4326e+003 -7.4158e+000 3.7957e+001 +# -Range: 0-300 + +2.0000 SO4-- + 1.0000 U++++ = U(SO4)2 + -llnl_gamma 3.0 + log_k +10.3507 + -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2 +# Enthalpy of formation: -2377.18 kJ/mol + -analytic 4.9476e+002 1.7832e-001 -1.1901e+004 -2.0111e+002 -2.0227e+002 +# -Range: 0-200 + +1.0000 U++++ + 1.0000 Br- = UBr+++ + -llnl_gamma 5.0 + log_k +1.4240 + -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 U++++ + 1.0000 Cl- = UCl+++ + -llnl_gamma 5.0 + log_k +1.7073 + -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3 +# Enthalpy of formation: -777.279 kJ/mol + -analytic 9.4418e+001 4.1718e-002 -7.0675e+002 -4.1532e+001 -1.1056e+001 +# -Range: 0-300 + +1.0000 U++++ + 1.0000 F- = UF+++ + -llnl_gamma 5.0 + log_k +9.2403 + -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3 +# Enthalpy of formation: -932.15 kJ/mol + -analytic 1.1828e+002 3.8097e-002 -2.2531e+003 -4.5594e+001 -3.5193e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 U++++ = UF2++ + -llnl_gamma 4.5 + log_k +16.1505 + -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2 +# Enthalpy of formation: -1265.4 kJ/mol + -analytic 2.3537e+002 7.7064e-002 -4.8455e+003 -9.1296e+001 -7.5679e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 U++++ = UF3+ + -llnl_gamma 4.0 + log_k +21.4806 + -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+ +# Enthalpy of formation: -1596.75 kJ/mol + -analytic 3.5097e+002 1.1714e-001 -7.4569e+003 -1.3714e+002 -1.1646e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 U++++ = UF4 + -llnl_gamma 3.0 + log_k +25.4408 + -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4 +# Enthalpy of formation: -1936.81 kJ/mol + -analytic 7.8549e+002 2.7922e-001 -1.6213e+004 -3.1881e+002 -2.7559e+002 +# -Range: 0-200 + +5.0000 F- + 1.0000 U++++ = UF5- + -llnl_gamma 4.0 + log_k +26.8110 + -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- +# Enthalpy of formation: -0 kcal/mol + +6.0000 F- + 1.0000 U++++ = UF6-- + -llnl_gamma 4.0 + log_k +28.8412 + -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 U++++ + 1.0000 I- = UI+++ + -llnl_gamma 5.0 + log_k +1.2151 + -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 U++++ + 1.0000 NO3- = UNO3+++ + -llnl_gamma 5.0 + log_k +1.4506 + -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.7467 + -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2 +# Enthalpy of formation: -2350.96 kJ/mol + -analytic 2.6569e+002 8.1552e-002 -9.0918e+003 -1.0638e+002 -1.4195e+002 +# -Range: 0-300 + +3.0000 HCO3- + 1.0000 UO2+ = UO2(CO3)3-5 +3.0000 H+ + -llnl_gamma 4.0 + log_k -23.6241 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5 +# Enthalpy of formation: -0 kcal/mol + +3.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)3---- +3.0000 H+ + -llnl_gamma 4.0 + log_k -9.4302 + -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4 +# Enthalpy of formation: -3083.89 kJ/mol + -analytic 3.7918e+002 1.1789e-001 -1.0233e+004 -1.5738e+002 -1.5978e+002 +# -Range: 0-300 + +3.0000 H+ + 2.0000 HPO4-- + 1.0000 UO2++ = UO2(H2PO4)(H3PO4)+ + -llnl_gamma 4.0 + log_k +22.7537 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 2.0000 H+ + 1.0000 UO2++ = UO2(H2PO4)2 + -llnl_gamma 3.0 + log_k +21.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 IO3- + 1.0000 UO2++ = UO2(IO3)2 + -llnl_gamma 3.0 + log_k +2.9969 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 N3- + 1.0000 UO2++ = UO2(N3)2 + -llnl_gamma 3.0 + log_k +4.3301 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 N3- + 1.0000 UO2++ = UO2(N3)3- + -llnl_gamma 4.0 + log_k +5.7401 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 N3- + 1.0000 UO2++ = UO2(N3)4-- + -llnl_gamma 4.0 + log_k +4.9200 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 UO2++ = UO2(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -10.3146 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 UO2++ = UO2(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -19.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 UO2++ = UO2(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -33.0291 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +1.2401 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2 +# Enthalpy of formation: -857.3 kJ/mol + -analytic 9.4216e+001 3.2840e-002 -2.4849e+003 -3.8162e+001 -4.2231e+001 +# -Range: 0-200 + +3.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)3- + -llnl_gamma 4.0 + log_k +2.1001 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3- +# Enthalpy of formation: -783.8 kJ/mol + -analytic 1.6622e+001 2.2714e-002 4.9707e+002 -9.2785e+000 7.7512e+000 +# -Range: 0-300 + +2.0000 SO3-- + 1.0000 UO2++ = UO2(SO3)2-- + -llnl_gamma 4.0 + log_k +7.9101 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 UO2++ = UO2(SO4)2-- + -llnl_gamma 4.0 + log_k +3.9806 + -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2 +# Enthalpy of formation: -2802.58 kJ/mol + -analytic 3.9907e+002 1.3536e-001 -1.0813e+004 -1.6130e+002 -1.6884e+002 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 Br- = UO2Br+ + -llnl_gamma 4.0 + log_k +0.1840 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 BrO3- = UO2BrO3+ + -llnl_gamma 4.0 + log_k +0.5510 + -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ +# Enthalpy of formation: -1085.6 kJ/mol + -analytic 8.2618e+001 2.6921e-002 -2.0144e+003 -3.3673e+001 -3.1457e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 HCO3- = UO2CO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.6634 + -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3 +# Enthalpy of formation: -1689.23 kJ/mol + -analytic 7.3898e+001 2.8127e-002 -2.4347e+003 -3.0217e+001 -4.1371e+001 +# -Range: 0-200 + +1.0000 UO2++ + 1.0000 Cl- = UO2Cl+ + -llnl_gamma 4.0 + log_k +0.1572 + -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+ +# Enthalpy of formation: -1178.08 kJ/mol + -analytic 9.8139e+001 3.8869e-002 -2.3178e+003 -4.1133e+001 -3.6196e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 UO2++ = UO2Cl2 + -llnl_gamma 3.0 + log_k -1.1253 + -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2 +# Enthalpy of formation: -1338.16 kJ/mol + -analytic 3.4087e+001 1.3840e-002 -1.3664e+003 -1.4043e+001 -2.3216e+001 +# -Range: 0-200 + +1.0000 UO2++ + 1.0000 ClO3- = UO2ClO3+ + -llnl_gamma 4.0 + log_k +0.4919 + -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+ +# Enthalpy of formation: -1126.9 kJ/mol + -analytic 9.6263e+001 2.8926e-002 -2.3068e+003 -3.9057e+001 -3.6025e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 F- = UO2F+ + -llnl_gamma 4.0 + log_k +5.0502 + -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+ +# Enthalpy of formation: -1352.65 kJ/mol + -analytic 1.1476e+002 4.0682e-002 -2.4467e+003 -4.5914e+001 -3.8212e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 UO2++ = UO2F2 + -llnl_gamma 3.0 + log_k +8.5403 + -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2 +# Enthalpy of formation: -1687.6 kJ/mol + -analytic 2.7673e+002 9.9190e-002 -5.8371e+003 -1.1242e+002 -9.9219e+001 +# -Range: 0-200 + +3.0000 F- + 1.0000 UO2++ = UO2F3- + -llnl_gamma 4.0 + log_k +10.7806 + -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3- +# Enthalpy of formation: -2022.7 kJ/mol + -analytic 3.3383e+002 9.2160e-002 -8.7975e+003 -1.2972e+002 -1.3738e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 UO2++ = UO2F4-- + -llnl_gamma 4.0 + log_k +11.5407 + -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2 +# Enthalpy of formation: -2360.11 kJ/mol + -analytic 4.4324e+002 1.3808e-001 -1.0705e+004 -1.7657e+002 -1.6718e+002 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 HPO4-- + 1.0000 H+ = UO2H2PO4+ + -llnl_gamma 4.0 + log_k +11.6719 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 UO2++ + 1.0000 HPO4-- = UO2H3PO4++ + -llnl_gamma 4.5 + log_k +11.3119 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 HPO4-- = UO2HPO4 + -llnl_gamma 3.0 + log_k +8.4398 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 IO3- = UO2IO3+ + -llnl_gamma 4.0 + log_k +1.7036 + -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+ +# Enthalpy of formation: -1228.9 kJ/mol + -analytic 1.0428e+002 2.9620e-002 -3.2441e+003 -4.0618e+001 -5.0651e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 N3- = UO2N3+ + -llnl_gamma 4.0 + log_k +2.5799 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 NO3- = UO2NO3+ + -llnl_gamma 4.0 + log_k +0.2805 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 H2O = UO2OH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.2073 + -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+ +# Enthalpy of formation: -1261.66 kJ/mol + -analytic 3.4387e+001 6.0811e-003 -3.3068e+003 -1.2252e+001 -5.1609e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 HPO4-- = UO2PO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k +2.0798 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4- +# Enthalpy of formation: -0 kcal/mol + +#2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++ = UO2S2O3 +1.0000 H2O +1.0000 O2 +#S2O3-- + O2 + H2O = 2.0000 H+ + 2.0000 SO3-- log_k 40.2906 +S2O3-- + UO2++ = UO2S2O3 + -llnl_gamma 3.0 +# log_k -38.0666 + log_k 2.224 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 Thiocyanate- = UO2Thiocyanate+ + -llnl_gamma 4.0 + log_k +1.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ +# Enthalpy of formation: -939.38 kJ/mol + -analytic 4.7033e+000 1.2562e-002 4.9095e+002 -3.5097e+000 7.6593e+000 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 SO3-- = UO2SO3 + -llnl_gamma 3.0 + log_k +6.7532 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 SO4-- = UO2SO4 + -llnl_gamma 3.0 + log_k +3.0703 + -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4 +# Enthalpy of formation: -1908.84 kJ/mol + -analytic 1.9514e+002 7.0951e-002 -4.9949e+003 -7.9394e+001 -8.4888e+001 +# -Range: 0-200 + +1.0000 U++++ + 1.0000 H2O = UOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -0.5472 + -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3 +# Enthalpy of formation: -830.12 kJ/mol + -analytic 4.0793e+001 1.3563e-003 -3.8441e+003 -1.1659e+001 -5.9996e+001 +# -Range: 0-300 + +1.0000 U++++ + 1.0000 Thiocyanate- = UThiocyanate+++ + -llnl_gamma 5.0 + log_k +2.9700 + -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 +# Enthalpy of formation: -541.8 kJ/mol + -analytic 4.0286e-001 1.5909e-002 2.3026e+003 -3.9973e+000 3.5929e+001 +# -Range: 0-300 + +1.0000 U++++ + 1.0000 SO4-- = USO4++ + -llnl_gamma 4.5 + log_k +6.5003 + -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2 +# Enthalpy of formation: -1492.54 kJ/mol + -analytic 1.9418e+002 7.5458e-002 -4.0646e+003 -7.9416e+001 -6.3482e+001 +# -Range: 0-300 + +2.0000 H2O + 1.0000 V+++ = V(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.9193 + -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 V+++ + 2.0000 H2O = V2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -3.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = VO(OH)3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -3.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 VO2+ = VO2(HPO4)2--- + -llnl_gamma 4.0 + log_k +8.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = VO2(OH)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 F- = VO2F + -llnl_gamma 3.0 + log_k +3.3500 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 VO2+ = VO2F2- + -llnl_gamma 4.0 + log_k +5.8100 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 HPO4-- + 1.0000 H+ = VO2H2PO4 + -llnl_gamma 3.0 + log_k +1.6800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 HPO4-- = VO2HPO4- + -llnl_gamma 4.0 + log_k +5.8300 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 SO4-- = VO2SO4- + -llnl_gamma 4.0 + log_k +1.5800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO4--- + 1.0000 H+ = VO3OH-- + -llnl_gamma 4.0 + log_k +14.2600 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO++ + 1.0000 F- = VOF+ + -llnl_gamma 4.0 + log_k +4.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 VO++ = VOF2 + -llnl_gamma 3.0 + log_k +6.7800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 V+++ + 1.0000 H2O = VOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.26 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO++ + 1.0000 H2O = VOOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO++ + 1.0000 SO4-- = VOSO4 + -llnl_gamma 3.0 + log_k +2.4800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 V+++ + 1.0000 SO4-- = VSO4+ + -llnl_gamma 4.0 + log_k +3.3300 + -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Y+++ = Y(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+ +# Enthalpy of formation: -411.42 kcal/mol + -analytic -3.3011e+001 6.1979e-004 -7.7468e+002 9.6380e+000 5.8814e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Y+++ = Y(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3 +# Enthalpy of formation: -533.17 kcal/mol + -analytic -3.0086e+001 4.0213e-003 -1.1444e+003 6.1794e+000 8.0827e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Y+++ = Y(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.3576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Y+++ = Y(HPO4)2- + -llnl_gamma 4.0 + log_k +9.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Y+++ = Y(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.3902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Y+++ = Y(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Y+++ = Y(OH)4- +4.0000 H+ + -llnl_gamma 4.0 + log_k -36.4803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Y+++ = Y(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Y+++ = Y(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Y+++ + 2.0000 H2O = Y2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -14.1902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HAcetate = YAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2 +# Enthalpy of formation: -291.13 kcal/mol + -analytic -1.2080e+001 1.2015e-003 -8.4186e+002 3.4522e+000 3.4647e+005 +# -Range: 0-300 + +1.0000 Y+++ + 1.0000 HCO3- = YCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.2788 + -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 Cl- = YCl++ + -llnl_gamma 4.5 + log_k +0.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 F- = YF++ + -llnl_gamma 4.5 + log_k +4.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Y+++ = YF2+ + -llnl_gamma 4.0 + log_k +7.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Y+++ = YF3 + -llnl_gamma 3.0 + log_k +11.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HPO4-- + 1.0000 H+ = YH2PO4++ + -llnl_gamma 4.5 + log_k +9.6054 + -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HCO3- = YHCO3++ + -llnl_gamma 4.5 + log_k +2.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HPO4-- = YHPO4+ + -llnl_gamma 4.0 + log_k +5.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 NO3- = YNO3++ + -llnl_gamma 4.5 + log_k +0.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 H2O = YOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HPO4-- = YPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 SO4-- = YSO4+ + -llnl_gamma 4.0 + log_k +3.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HAcetate + 1.0000 Yb+++ = Yb(Acetate)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.131 + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+ +# Enthalpy of formation: -399.75 kcal/mol + -analytic -3.4286e+001 9.4069e-004 -6.5120e+002 1.0071e+001 5.4773e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Yb+++ = Yb(Acetate)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.5688 + -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3 +# Enthalpy of formation: -520.89 kcal/mol + -analytic -6.2211e+001 -6.1589e-004 5.9577e+002 1.7954e+001 6.6116e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Yb+++ = Yb(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.0576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Yb+++ = Yb(HPO4)2- + -llnl_gamma 4.0 + log_k +10.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with YbO2- +#4.0000 H2O + 1.0000 Yb+++ = Yb(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -32.6803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Yb+++ = Yb(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -2.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Yb+++ = Yb(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Yb+++ + 1.0000 HAcetate = YbAcetate++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.199 + -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2 +# Enthalpy of formation: -280.04 kcal/mol + -analytic -8.5003e+000 2.2459e-003 -9.6434e+002 2.0630e+000 3.3550e+005 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HCO3- = YbCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.0392 + -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+ +# Enthalpy of formation: -305.4 kcal/mol + -analytic 2.3533e+002 5.4436e-002 -6.7871e+003 -9.3280e+001 -1.0598e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 Cl- = YbCl++ + -llnl_gamma 4.5 + log_k +0.1620 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 +# Enthalpy of formation: -196.9 kcal/mol + -analytic 8.0452e+001 3.8343e-002 -1.8176e+003 -3.4594e+001 -2.8386e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Yb+++ = YbCl2+ + -llnl_gamma 4.0 + log_k -0.2624 + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ +# Enthalpy of formation: -236 kcal/mol + -analytic 2.1708e+002 8.0550e-002 -5.4744e+003 -9.0101e+001 -8.5487e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Yb+++ = YbCl3 + -llnl_gamma 3.0 + log_k -0.7601 + -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3 +# Enthalpy of formation: -278.1 kcal/mol + -analytic 4.0887e+002 1.2992e-001 -1.0578e+004 -1.6684e+002 -1.6518e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Yb+++ = YbCl4- + -llnl_gamma 4.0 + log_k -1.1845 + -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- +# Enthalpy of formation: -323.8 kcal/mol + -analytic 4.7560e+002 1.3032e-001 -1.2452e+004 -1.9149e+002 -1.9444e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 F- = YbF++ + -llnl_gamma 4.5 + log_k +4.8085 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2 +# Enthalpy of formation: -234.9 kcal/mol + -analytic 1.0291e+002 4.2493e-002 -2.7637e+003 -4.1008e+001 -4.3156e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Yb+++ = YbF2+ + -llnl_gamma 4.0 + log_k +8.3709 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+ +# Enthalpy of formation: -317.7 kcal/mol + -analytic 2.4281e+002 8.5385e-002 -5.6900e+003 -9.7299e+001 -8.8859e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Yb+++ = YbF3 + -llnl_gamma 3.0 + log_k +11.0537 + -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3 +# Enthalpy of formation: -403.9 kcal/mol + -analytic 4.5227e+002 1.3659e-001 -1.0595e+004 -1.8038e+002 -1.6546e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Yb+++ = YbF4- + -llnl_gamma 4.0 + log_k +13.2234 + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4- +# Enthalpy of formation: -495.3 kcal/mol + -analytic 5.0369e+002 1.3726e-001 -1.0671e+004 -2.0026e+002 -1.6666e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HPO4-- + 1.0000 H+ = YbH2PO4++ + -llnl_gamma 4.5 + log_k +9.5217 + -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2 +# Enthalpy of formation: -473.9 kcal/mol + -analytic 1.0919e+002 6.3749e-002 3.8909e+002 -4.8469e+001 6.0389e+000 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HCO3- = YbHCO3++ + -llnl_gamma 4.5 + log_k +1.8398 + -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2 +# Enthalpy of formation: -323.9 kcal/mol + -analytic 3.9175e+001 3.1796e-002 6.9728e+001 -1.9002e+001 1.0762e+000 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HPO4-- = YbHPO4+ + -llnl_gamma 4.0 + log_k +6.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Yb+++ + 1.0000 NO3- = YbNO3++ + -llnl_gamma 4.5 + log_k +0.2148 + -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2 +# Enthalpy of formation: -217.6 kcal/mol + -analytic 1.7237e+001 2.5684e-002 2.2806e+003 -1.3055e+001 3.5581e+001 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 H2O = YbO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.7506 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+ +# Enthalpy of formation: -203.4 kcal/mol + -analytic 1.7675e+002 2.9078e-002 -1.3106e+004 -6.3534e+001 -2.0456e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Yb+++ = YbO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.6741 + -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2- +# Enthalpy of formation: -232.9 kcal/mol + -analytic 1.5529e+002 1.0053e-002 -1.8749e+004 -5.1764e+001 -2.9260e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Yb+++ = YbO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -23.878 + -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H +# Enthalpy of formation: -246.5 kcal/mol + -analytic 3.2148e+002 4.4821e-002 -2.1971e+004 -1.1519e+002 -3.4293e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 H2O = YbOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6143 + -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2 +# Enthalpy of formation: -210.7 kcal/mol + -analytic 5.8142e+001 1.1402e-002 -5.6488e+003 -2.0289e+001 -8.8160e+001 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HPO4-- = YbPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.5782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Yb+++ + 1.0000 SO4-- = YbSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+ +# Enthalpy of formation: -37.2 kcal/mol + -analytic 3.0675e+002 8.6527e-002 -9.0298e+003 -1.2069e+002 -1.4099e+002 +# -Range: 0-300 + +2.0000 HAcetate + 1.0000 Zn++ = Zn(Acetate)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.062 + -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2 +# Enthalpy of formation: -271.5 kcal/mol + -analytic -2.2038e+001 2.6133e-003 -2.7652e+003 6.8501e+000 6.7086e+005 +# -Range: 0-300 + +3.0000 HAcetate + 1.0000 Zn++ = Zn(Acetate)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -10.0715 + -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3- +# Enthalpy of formation: -378.9 kcal/mol + -analytic 3.5104e+001 -6.1568e-003 -1.3379e+004 -8.7697e+000 2.0670e+006 +# -Range: 0-300 + +4.0000 Cyanide- + 1.0000 Zn++ = Zn(Cyanide)4-- + -llnl_gamma 4.0 + log_k +16.7040 + -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 +# Enthalpy of formation: 341.806 kJ/mol + -analytic 3.6586e+002 1.2655e-001 -2.9546e+003 -1.5232e+002 -4.6213e+001 +# -Range: 0-300 + +2.0000 N3- + 1.0000 Zn++ = Zn(N3)2 + -llnl_gamma 3.0 + log_k +1.1954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 NH3 = Zn(NH3)++ + -llnl_gamma 4.5 + log_k +2.0527 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 NH3 + 1.0000 Zn++ = Zn(NH3)2++ + -llnl_gamma 4.5 + log_k +4.2590 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 NH3 + 1.0000 Zn++ = Zn(NH3)3++ + -llnl_gamma 4.5 + log_k +6.4653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 NH3 + 1.0000 Zn++ = Zn(NH3)4++ + -llnl_gamma 4.5 + log_k +8.3738 + -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2 +# Enthalpy of formation: -533.636 kJ/mol + -analytic 1.5851e+002 -6.3376e-003 -4.6783e+003 -5.3560e+001 -7.3047e+001 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Zn++ = Zn(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -17.3282 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Zn++ = Zn(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -28.8369 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Zn++ = Zn(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -41.6052 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 H2O + 1.0000 Cl- = Zn(OH)Cl +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.5417 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +0.8800 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)4-- + -llnl_gamma 4.0 + log_k +1.2479 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 Br- = ZnBr+ + -llnl_gamma 4.0 + log_k -0.6365 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Zn++ = ZnBr2 + -llnl_gamma 3.0 + log_k -1.0492 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Br- + 1.0000 Zn++ = ZnBr3- + -llnl_gamma 4.0 + log_k -1.8474 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 HAcetate = ZnAcetate+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.1519 + -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+ +# Enthalpy of formation: -155.12 kcal/mol + -analytic -7.9367e+000 2.8564e-003 -1.4514e+003 2.5010e+000 2.3343e+005 +# -Range: 0-300 + +1.0000 Zn++ + 1.0000 HCO3- = ZnCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -6.4288 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 Cl- = ZnCl+ + -llnl_gamma 4.0 + log_k +0.1986 + -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+ +# Enthalpy of formation: -66.24 kcal/mol + -analytic 1.1235e+002 4.4461e-002 -4.1662e+003 -4.5023e+001 -6.5042e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Zn++ = ZnCl2 + -llnl_gamma 3.0 + log_k +0.2507 + -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2 +# Enthalpy of formation: -109.08 kcal/mol + -analytic 1.7824e+002 7.5733e-002 -4.6251e+003 -7.4770e+001 -7.2224e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Zn++ = ZnCl3- + -llnl_gamma 4.0 + log_k -0.0198 + -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3- +# Enthalpy of formation: -151.06 kcal/mol + -analytic 1.3889e+002 7.4712e-002 -2.1527e+003 -6.2200e+001 -3.3633e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Zn++ = ZnCl4-- + -llnl_gamma 4.0 + log_k +0.8605 + -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2 +# Enthalpy of formation: -195.2 kcal/mol + -analytic 8.4294e+001 7.0021e-002 3.9150e+002 -4.2664e+001 6.0834e+000 +# -Range: 0-300 + +1.0000 Zn++ + 1.0000 ClO4- = ZnClO4+ + -llnl_gamma 4.0 + log_k +1.2768 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 F- = ZnF+ + -llnl_gamma 4.0 + log_k +1.1500 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 HPO4-- + 1.0000 H+ = ZnH2PO4+ + -llnl_gamma 4.0 + log_k +0.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 HCO3- = ZnHCO3+ + -llnl_gamma 4.0 + log_k +1.4200 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ +# Enthalpy of formation: -0 kcal/mol + -analytic 5.1115e+002 1.2911e-001 -1.5292e+004 -2.0083e+002 -2.2721e+002 +# -Range: 25-300 + +1.0000 Zn++ + 1.0000 HPO4-- = ZnHPO4 + -llnl_gamma 3.0 + log_k +3.2600 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 I- = ZnI+ + -llnl_gamma 4.0 + log_k -3.0134 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 I- + 1.0000 Zn++ = ZnI2 + -llnl_gamma 3.0 + log_k -1.8437 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 I- + 1.0000 Zn++ = ZnI3- + -llnl_gamma 4.0 + log_k -2.0054 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 I- + 1.0000 Zn++ = ZnI4-- + -llnl_gamma 4.0 + log_k -2.6052 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 N3- = ZnN3+ + -llnl_gamma 4.0 + log_k +0.4420 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 H2O = ZnOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -8.96 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ +# Enthalpy of formation: -0 kcal/mol + -analytic -7.8600e-001 -2.9499e-004 -2.8673e+003 6.1892e-001 -4.2576e+001 +# -Range: 25-300 + +1.0000 Zn++ + 1.0000 HPO4-- = ZnPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -4.3018 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 SO4-- = ZnSO4 + -llnl_gamma 3.0 + log_k +2.3062 + -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 +# Enthalpy of formation: -1047.71 kJ/mol + -analytic 1.3640e+002 5.1256e-002 -3.4422e+003 -5.5695e+001 -5.8501e+001 +# -Range: 0-200 + +1.0000 Zn++ + 1.0000 SeO4-- = ZnSeO4 + -llnl_gamma 3.0 + log_k +2.1900 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Zr++++ = Zr(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -0.6693 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Zr++++ = Zr(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -1.4666 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 H2O + 1.0000 Zr++++ = Zr(OH)5- +5.0000 H+ + -llnl_gamma 4.0 + log_k -15.9754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)2 + -llnl_gamma 3.0 + log_k +6.2965 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)3-- + -llnl_gamma 4.0 + log_k +7.3007 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Zr++++ = Zr3(OH)4+8 +4.0000 H+ + -llnl_gamma 6.0 + log_k -0.5803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8 +# Enthalpy of formation: -0 kcal/mol + +8.0000 H2O + 4.0000 Zr++++ = Zr4(OH)8+8 +8.0000 H+ + -llnl_gamma 6.0 + log_k -5.9606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zr++++ + 1.0000 F- = ZrF+++ + -llnl_gamma 5.0 + log_k +8.5835 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Zr++++ = ZrF2++ + -llnl_gamma 4.5 + log_k +15.7377 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Zr++++ = ZrF3+ + -llnl_gamma 4.0 + log_k +21.2792 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 F- + 1.0000 Zr++++ = ZrF4 + -llnl_gamma 3.0 + log_k +25.9411 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 F- + 1.0000 Zr++++ = ZrF5- + -llnl_gamma 4.0 + log_k +30.3098 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- +# Enthalpy of formation: -0 kcal/mol + +6.0000 F- + 1.0000 Zr++++ = ZrF6-- + -llnl_gamma 4.0 + log_k +34.0188 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zr++++ + 1.0000 H2O = ZrOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k +0.0457 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zr++++ + 1.0000 SO4-- = ZrSO4++ + -llnl_gamma 4.5 + log_k +3.6064 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 O_phthalate-2 = H2O_phthalate + -llnl_gamma 3.0 + log_k +8.3580 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate +# Enthalpy of formation: -0 kcal/mol + +PHASES + +# 1122 minerals +(UO2)2As2O7 + (UO2)2As2O7 +2.0000 H+ +1.0000 H2O = + 2.0000 H2AsO4- + 2.0000 UO2++ + log_k 7.7066 + -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7 +# Enthalpy of formation: -3426 kJ/mol + -analytic -1.6147e+002 -6.3487e-002 1.0052e+004 6.2384e+001 1.5691e+002 +# -Range: 0-300 + +(UO2)2Cl3 + (UO2)2Cl3 = + 1.0000 UO2+ + 1.0000 UO2++ + 3.0000 Cl- + log_k 12.7339 + -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3 +# Enthalpy of formation: -2404.5 kJ/mol + -analytic -2.3895e+002 -9.2925e-002 1.1722e+004 9.6999e+001 1.8298e+002 +# -Range: 0-300 + +(UO2)2P2O7 + (UO2)2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -14.6827 + -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7 +# Enthalpy of formation: -4232.6 kJ/mol + -analytic -3.4581e+002 -1.3987e-001 1.0703e+004 1.3613e+002 1.6712e+002 +# -Range: 0-300 + +(UO2)3(AsO4)2 + (UO2)3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 UO2++ + log_k 9.3177 + -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2 +# Enthalpy of formation: -4689.4 kJ/mol + -analytic -1.9693e+002 -7.3236e-002 1.2936e+004 7.4631e+001 2.0192e+002 +# -Range: 0-300 + +(UO2)3(PO4)2 + (UO2)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ + log_k -14.0241 + -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2 +# Enthalpy of formation: -5491.3 kJ/mol + -analytic -3.6664e+002 -1.4347e-001 1.3486e+004 1.4148e+002 2.1054e+002 +# -Range: 0-300 + +(UO2)3(PO4)2:4H2O + (UO2)3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ + 4.0000 H2O + log_k -27.0349 + -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O +# Enthalpy of formation: -6739.1 kJ/mol + -analytic -1.5721e+002 -4.1375e-002 5.2046e+003 5.0531e+001 8.8434e+001 +# -Range: 0-200 + +(VO)3(PO4)2 + (VO)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 VO++ + log_k 48.7864 + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Acanthite + Ag2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Ag+ + log_k -36.0346 + -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite +# Enthalpy of formation: -7.55 kcal/mol + -analytic -1.6067e+002 -4.7139e-002 -7.4522e+003 6.6140e+001 -1.1624e+002 +# -Range: 0-300 + +Afwillite + Ca3Si2O4(OH)6 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 6.0000 H2O + log_k 60.0452 + -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite +# Enthalpy of formation: -1143.31 kcal/mol + -analytic 1.8353e+001 1.9014e-003 1.8478e+004 -6.6311e+000 -4.0227e+005 +# -Range: 0-300 + +Ag + Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ + log_k 7.9937 + -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag +# Enthalpy of formation: 0 kcal/mol + -analytic -1.4144e+001 -3.8466e-003 2.2642e+003 6.3388e+000 3.5334e+001 +# -Range: 0-300 + +Ag3PO4 + Ag3PO4 +1.0000 H+ = + 1.0000 HPO4-- + 3.0000 Ag+ + log_k -5.2282 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4 +# Enthalpy of formation: 0 kcal/mol + +Ahlfeldite + NiSeO3:2H2O = + 1.0000 Ni++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -4.4894 + -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite +# Enthalpy of formation: -265.07 kcal/mol + -analytic -2.6210e+001 -1.6952e-002 1.0405e+003 9.4054e+000 1.7678e+001 +# -Range: 0-200 + +Akermanite + Ca2MgSi2O7 +6.0000 H+ = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O + log_k 45.3190 + -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite +# Enthalpy of formation: -926.497 kcal/mol + -analytic -4.8295e+001 -8.5613e-003 2.0880e+004 1.3798e+001 -7.1975e+005 +# -Range: 0-300 + +Al + Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O + log_k 149.9292 + -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al +# Enthalpy of formation: 0 kJ/mol + -analytic -1.8752e+002 -4.6187e-002 5.7127e+004 6.6270e+001 -3.8952e+005 +# -Range: 0-300 + +Al2(SO4)3 + Al2(SO4)3 = + 2.0000 Al+++ + 3.0000 SO4-- + log_k 19.0535 + -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3 +# Enthalpy of formation: -3441.04 kJ/mol + -analytic -6.1001e+002 -2.4268e-001 2.9194e+004 2.4383e+002 4.5573e+002 +# -Range: 0-300 + +Al2(SO4)3:6H2O + Al2(SO4)3:6H2O = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 H2O + log_k 1.6849 + -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O +# Enthalpy of formation: -5312.06 kJ/mol + -analytic -7.1642e+002 -2.4552e-001 2.6064e+004 2.8441e+002 4.0691e+002 +# -Range: 0-300 + +AlF3 + AlF3 = + 1.0000 Al+++ + 3.0000 F- + log_k -17.2089 + -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3 +# Enthalpy of formation: -1510.4 kJ/mol + -analytic -3.9865e+002 -1.3388e-001 1.0211e+004 1.5642e+002 1.5945e+002 +# -Range: 0-300 + +Alabandite + MnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Mn++ + log_k -0.3944 + -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite +# Enthalpy of formation: -51 kcal/mol + -analytic -1.5515e+002 -4.8820e-002 4.9049e+003 6.1765e+001 7.6583e+001 +# -Range: 0-300 + +Alamosite + PbSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + 1.0000 SiO2 + log_k 5.6733 + -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite +# Enthalpy of formation: -1146.1 kJ/mol + -analytic 2.9941e+002 6.7871e-002 -8.1706e+003 -1.1582e+002 -1.3885e+002 +# -Range: 0-200 + +Albite + NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite +# Enthalpy of formation: -939.68 kcal/mol + -analytic -1.1694e+001 1.4429e-002 1.3784e+004 -7.2866e+000 -1.6136e+006 +# -Range: 0-300 + +Albite_high + NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 + log_k 4.0832 + -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high +# Enthalpy of formation: -937.05 kcal/mol + -analytic -1.8957e+001 1.3726e-002 1.4801e+004 -4.9732e+000 -1.6442e+006 +# -Range: 0-300 + +Albite_low + NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low +# Enthalpy of formation: -939.68 kcal/mol + -analytic -1.2860e+001 1.4481e-002 1.3913e+004 -6.9417e+000 -1.6256e+006 +# -Range: 0-300 + +Alstonite + BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- + log_k 2.5843 + -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite +# Enthalpy of formation: 0 kcal/mol + +Alum-K + KAl(SO4)2:12H2O = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + 12.0000 H2O + log_k -4.8818 + -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K +# Enthalpy of formation: -1447 kcal/mol + -analytic -8.8025e+002 -2.5706e-001 2.2399e+004 3.5434e+002 3.4978e+002 +# -Range: 0-300 + +Alunite + KAl3(OH)6(SO4)2 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O + log_k -0.3479 + -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite +# Enthalpy of formation: -1235.6 kcal/mol + -analytic -6.8581e+002 -2.2455e-001 2.6886e+004 2.6758e+002 4.1973e+002 +# -Range: 0-300 + +Am + Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O + log_k 169.3900 + -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am +# Enthalpy of formation: 0 kJ/mol + -analytic -6.7924e+000 -8.9873e-003 5.3327e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +Am(OH)3 + Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O + log_k 15.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Am(OH)3(am) + Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O + log_k 17.0217 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Am2(CO3)3 + Am2(CO3)3 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- + log_k -2.3699 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Am2C3 + Am2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- + log_k 503.9594 + -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3 +# Enthalpy of formation: -151 kJ/mol + -analytic 3.3907e+002 -4.2636e-003 1.4463e+005 -1.2891e+002 2.4559e+003 +# -Range: 0-200 + +Am2O3 + Am2O3 +6.0000 H+ = + 2.0000 Am+++ + 3.0000 H2O + log_k 51.7905 + -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3 +# Enthalpy of formation: -1690.4 kJ/mol + -analytic -9.2044e+001 -1.8883e-002 2.3028e+004 2.9192e+001 3.5935e+002 +# -Range: 0-300 + +AmBr3 + AmBr3 = + 1.0000 Am+++ + 3.0000 Br- + log_k 21.7826 + -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3 +# Enthalpy of formation: -810 kJ/mol + -analytic 1.0121e+001 -3.0622e-002 6.1964e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +AmCl3 + AmCl3 = + 1.0000 Am+++ + 3.0000 Cl- + log_k 14.3513 + -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 +# Enthalpy of formation: -977.8 kJ/mol + -analytic -1.5000e+001 -3.6701e-002 5.2281e+003 9.1942e+000 8.8785e+001 +# -Range: 0-200 + +AmF3 + AmF3 = + 1.0000 Am+++ + 3.0000 F- + log_k -13.1190 + -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 +# Enthalpy of formation: -1588 kJ/mol + -analytic -4.0514e+001 -3.7312e-002 4.1626e+002 1.4999e+001 7.0827e+000 +# -Range: 0-200 + +AmF4 + AmF4 = + 1.0000 Am++++ + 4.0000 F- + log_k -25.1354 + -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4 +# Enthalpy of formation: -1710 kJ/mol + -analytic -4.9592e+001 -4.5210e-002 -9.7251e+001 1.5457e+001 -1.6348e+000 +# -Range: 0-200 + +AmH2 + AmH2 +2.0000 H+ +1.0000 O2 = + 1.0000 Am++ + 2.0000 H2O + log_k 128.4208 + -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2 +# Enthalpy of formation: -175.8 kJ/mol + -analytic 3.1175e+001 -1.4062e-002 3.6259e+004 -8.1600e+000 5.6578e+002 +# -Range: 0-300 + +AmI3 + AmI3 = + 1.0000 Am+++ + 3.0000 I- + log_k 24.7301 + -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3 +# Enthalpy of formation: -612 kJ/mol + -analytic -1.3886e+001 -3.6651e-002 7.2094e+003 1.0247e+001 1.2243e+002 +# -Range: 0-200 + +AmO2 + AmO2 +4.0000 H+ = + 1.0000 Am++++ + 2.0000 H2O + log_k -9.4203 + -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2 +# Enthalpy of formation: -932.2 kJ/mol + -analytic -7.4658e+001 -1.1661e-002 4.2059e+003 2.2070e+001 6.5650e+001 +# -Range: 0-300 + +AmOBr + AmOBr +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Br- + 1.0000 H2O + log_k 13.7637 + -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr +# Enthalpy of formation: -893 kJ/mol + -analytic -4.4394e+001 -1.7071e-002 7.3438e+003 1.5605e+001 1.2472e+002 +# -Range: 0-200 + +AmOCl + AmOCl +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Cl- + 1.0000 H2O + log_k 11.3229 + -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl +# Enthalpy of formation: -949.8 kJ/mol + -analytic -1.2101e+002 -4.1027e-002 8.6801e+003 4.6651e+001 1.3548e+002 +# -Range: 0-300 + +AmOHCO3 + AmOHCO3 +2.0000 H+ = + 1.0000 Am+++ + 1.0000 H2O + 1.0000 HCO3- + log_k 3.1519 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3 +# Enthalpy of formation: 0 kcal/mol + +AmPO4(am) + AmPO4 +1.0000 H+ = + 1.0000 Am+++ + 1.0000 HPO4-- + log_k -12.4682 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am) +# Enthalpy of formation: 0 kcal/mol + +Amesite-14A + Mg4Al4Si2O10(OH)8 +20.0000 H+ = + 2.0000 SiO2 + 4.0000 Al+++ + 4.0000 Mg++ + 14.0000 H2O + log_k 75.4571 + -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A +# Enthalpy of formation: -2145.67 kcal/mol + -analytic -5.4326e+002 -1.4144e-001 5.4150e+004 1.9361e+002 8.4512e+002 +# -Range: 0-300 + +Analcime + Na.96Al.96Si2.04O6:H2O +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 2.0400 SiO2 + 2.9200 H2O + log_k 6.1396 + -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime +# Enthalpy of formation: -3296.86 kJ/mol + -analytic -6.8694e+000 6.6052e-003 9.8260e+003 -4.8540e+000 -8.8780e+005 +# -Range: 0-300 + +Analcime-dehy + Na.96Al.96Si2.04O6 +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 1.9200 H2O + 2.0400 SiO2 + log_k 12.5023 + -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy +# Enthalpy of formation: -2970.23 kJ/mol + -analytic -7.1134e+000 5.6181e-003 1.2185e+004 -5.0295e+000 -9.3890e+005 +# -Range: 0-300 + +Anatase + TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 + log_k -8.5586 + -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase +# Enthalpy of formation: -939.942 kJ/mol + +Andalusite + Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O + log_k 15.9445 + -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite +# Enthalpy of formation: -615.866 kcal/mol + -analytic -7.1115e+001 -3.2234e-002 1.2308e+004 2.2357e+001 1.9208e+002 +# -Range: 0-300 + +Andradite + Ca3Fe2(SiO4)3 +12.0000 H+ = + 2.0000 Fe+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O + log_k 33.3352 + -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite +# Enthalpy of formation: -1380.35 kcal/mol + -analytic 1.3884e+001 -2.3886e-002 1.5314e+004 -8.1606e+000 -4.2193e+005 +# -Range: 0-300 + +Anglesite + PbSO4 = + 1.0000 Pb++ + 1.0000 SO4-- + log_k -7.8527 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite +# Enthalpy of formation: -219.87 kcal/mol + -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001 +# -Range: 0-300 + +Anhydrite + CaSO4 = + 1.0000 Ca++ + 1.0000 SO4-- + log_k -4.3064 + -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite +# Enthalpy of formation: -342.76 kcal/mol + -analytic -2.0986e+002 -7.8823e-002 5.0969e+003 8.5642e+001 7.9594e+001 +# -Range: 0-300 + +Annite + KFe3AlSi3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Fe++ + 3.0000 SiO2 + 6.0000 H2O + log_k 29.4693 + -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite +# Enthalpy of formation: -1232.19 kcal/mol + -analytic -4.0186e+001 -1.4238e-002 1.8929e+004 7.9859e+000 -8.4343e+005 +# -Range: 0-300 + +Anorthite + CaAl2(SiO4)2 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 4.0000 H2O + log_k 26.5780 + -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite +# Enthalpy of formation: -1007.55 kcal/mol + -analytic 3.9717e-001 -1.8751e-002 1.4897e+004 -6.3078e+000 -2.3885e+005 +# -Range: 0-300 + +Antarcticite + CaCl2:6H2O = + 1.0000 Ca++ + 2.0000 Cl- + 6.0000 H2O + log_k 4.0933 + -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite +# Enthalpy of formation: 0 kcal/mol + +Anthophyllite + Mg7Si8O22(OH)2 +14.0000 H+ = + 7.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 + log_k 66.7965 + -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite +# Enthalpy of formation: -2888.75 kcal/mol + -analytic -1.2865e+002 1.9705e-002 5.4853e+004 1.9444e+001 -3.8080e+006 +# -Range: 0-300 + +Antigorite +# Mg48Si24O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O + Mg48Si34O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O + log_k 477.1943 + -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite +# Enthalpy of formation: -17070.9 kcal/mol + -analytic -8.1630e+002 -6.7780e-002 2.5998e+005 2.2029e+002 -9.3275e+006 +# -Range: 0-300 + +Antlerite + Cu3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cu++ + 4.0000 H2O + log_k 8.7302 + -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite +# Enthalpy of formation: 0 kcal/mol + +Aphthitalite + NaK3(SO4)2 = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 K+ + log_k -3.8878 + -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite +# Enthalpy of formation: 0 kcal/mol + +Aragonite + CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- + log_k 1.9931 + -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite +# Enthalpy of formation: -288.531 kcal/mol + -analytic -1.4934e+002 -4.8043e-002 4.9089e+003 6.0284e+001 7.6644e+001 +# -Range: 0-300 + +Arcanite + K2SO4 = + 1.0000 SO4-- + 2.0000 K+ + log_k -1.8008 + -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite +# Enthalpy of formation: -1437.78 kJ/mol + -analytic -1.6428e+002 -6.7762e-002 1.9879e+003 7.1116e+001 3.1067e+001 +# -Range: 0-300 + +Arsenolite + As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- + log_k -19.8365 + -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite +# Enthalpy of formation: -656.619 kJ/mol + -analytic 5.1917e+000 -1.9397e-002 -6.0894e+003 4.7458e-001 -1.0341e+002 +# -Range: 0-200 + +Arsenopyrite + FeAsS +1.5000 H2O +0.5000 H+ = + 0.5000 AsH3 + 0.5000 H2AsO3- + 1.0000 Fe++ + 1.0000 HS- + log_k -14.4453 + -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite +# Enthalpy of formation: -42.079 kJ/mol + +Artinite + Mg2CO3(OH)2:3H2O +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Mg++ + 5.0000 H2O + log_k 19.6560 + -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite +# Enthalpy of formation: -698.043 kcal/mol + -analytic -2.8614e+002 -6.7344e-002 1.5230e+004 1.1104e+002 2.3773e+002 +# -Range: 0-300 + +As + As +1.5000 H2O +0.7500 O2 = + 1.0000 H+ + 1.0000 H2AsO3- + log_k 42.7079 + -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As +# Enthalpy of formation: 0 kJ/mol + -analytic -3.4700e+001 -3.1772e-002 1.3788e+004 1.6411e+001 2.1517e+002 +# -Range: 0-300 + +As2O5 + As2O5 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO4- + log_k 2.1601 + -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5 +# Enthalpy of formation: -924.87 kJ/mol + -analytic -1.4215e+002 -6.3459e-002 4.1222e+003 6.0369e+001 6.4365e+001 +# -Range: 0-300 + +As4O6(cubi) + As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- + log_k -39.7636 + -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi) +# Enthalpy of formation: -1313.94 kJ/mol + -analytic -2.6300e+002 -1.1822e-001 -4.9004e+003 1.1108e+002 -7.6389e+001 +# -Range: 0-300 + +As4O6(mono) + As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- + log_k -40.0375 + -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono) +# Enthalpy of formation: -1309.6 kJ/mol + -analytic 9.2518e+000 -3.8823e-002 -1.1985e+004 9.9966e-001 -2.0352e+002 +# -Range: 0-200 + +Atacamite + Cu4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Cu++ + 6.0000 H2O + log_k 14.2836 + -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite +# Enthalpy of formation: -1654.43 kJ/mol + -analytic -2.6623e+002 -4.8121e-002 1.5315e+004 9.8395e+001 2.6016e+002 +# -Range: 0-200 + +Au + Au +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Au+ + log_k -7.0864 + -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au +# Enthalpy of formation: 0 kcal/mol + -analytic -7.6610e-001 -2.8520e-003 -3.0861e+003 1.9705e+000 -4.8156e+001 +# -Range: 0-300 + +Autunite-H + H2(UO2)2(PO4)2 = + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -25.3372 + -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H +# Enthalpy of formation: -4590.3 kJ/mol + -analytic -3.2179e+001 -3.8038e-002 -6.8629e+002 8.2724e+000 -1.1644e+001 +# -Range: 0-200 + +Azurite + Cu3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Cu++ + log_k 9.1607 + -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite +# Enthalpy of formation: -390.1 kcal/mol + -analytic -4.4042e+002 -1.1934e-001 1.8053e+004 1.7158e+002 2.8182e+002 +# -Range: 0-300 + +B + B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 + log_k 109.5654 + -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B +# Enthalpy of formation: 0 kJ/mol + -analytic 8.0471e+001 1.2577e-003 2.9653e+004 -2.8593e+001 4.6268e+002 +# -Range: 0-300 + +B2O3 + B2O3 +3.0000 H2O = + 2.0000 B(OH)3 + log_k 5.5464 + -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3 +# Enthalpy of formation: -1273.5 kJ/mol + -analytic 9.0905e+001 5.5365e-003 -2.6629e+003 -3.1553e+001 -4.1578e+001 +# -Range: 0-300 + +Ba + Ba +2.0000 H+ +0.5000 O2 = + 1.0000 Ba++ + 1.0000 H2O + log_k 141.2465 + -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba +# Enthalpy of formation: 0 kJ/mol + -analytic -2.5033e+001 -1.3917e-002 4.2849e+004 1.0786e+001 6.6863e+002 +# -Range: 0-300 + +Ba(OH)2:8H2O + Ba(OH)2:8H2O +2.0000 H+ = + 1.0000 Ba++ + 10.0000 H2O + log_k 24.4911 + -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O +# Enthalpy of formation: -3340.59 kJ/mol + -analytic -2.3888e+002 -1.5791e-003 1.4097e+004 8.7518e+001 2.3947e+002 +# -Range: 0-200 + +Ba2Si3O8 + Ba2Si3O8 +4.0000 H+ = + 2.0000 Ba++ + 2.0000 H2O + 3.0000 SiO2 + log_k 23.3284 + -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8 +# Enthalpy of formation: -4184.73 kJ/mol + -analytic -8.7226e+001 9.3125e-003 2.3147e+004 2.2012e+001 -2.1714e+006 +# -Range: 0-300 + +Ba2SiO4 + Ba2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ba++ + 2.0000 H2O + log_k 44.5930 + -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 +# Enthalpy of formation: -2287.46 kJ/mol + -analytic -7.0350e+000 -5.1744e-003 1.4786e+004 3.1091e+000 -3.6972e+005 +# -Range: 0-300 + +Ba2U2O7 + Ba2U2O7 +6.0000 H+ = + 2.0000 Ba++ + 2.0000 UO2+ + 3.0000 H2O + log_k 36.4635 + -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7 +# Enthalpy of formation: -3740 kJ/mol + -analytic -9.2562e+001 5.3866e-003 1.6852e+004 2.8647e+001 2.8621e+002 +# -Range: 0-200 + +Ba3UO6 + Ba3UO6 +8.0000 H+ = + 1.0000 UO2++ + 3.0000 Ba++ + 4.0000 H2O + log_k 94.3709 + -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6 +# Enthalpy of formation: -3210.4 kJ/mol + -analytic -1.3001e+002 -1.7395e-002 3.3977e+004 4.6715e+001 5.7703e+002 +# -Range: 0-200 + +BaBr2 + BaBr2 = + 1.0000 Ba++ + 2.0000 Br- + log_k 5.6226 + -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2 +# Enthalpy of formation: -757.262 kJ/mol + -analytic -1.7689e+002 -7.1918e-002 4.7187e+003 7.6010e+001 7.3683e+001 +# -Range: 0-300 + +BaBr2:2H2O + BaBr2:2H2O = + 1.0000 Ba++ + 2.0000 Br- + 2.0000 H2O + log_k 2.2523 + -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O +# Enthalpy of formation: -1366.1 kJ/mol + -analytic -1.5506e+001 -1.6281e-002 -8.5727e+002 1.0296e+001 -1.4552e+001 +# -Range: 0-200 + +BaCl2 + BaCl2 = + 1.0000 Ba++ + 2.0000 Cl- + log_k 2.2707 + -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2 +# Enthalpy of formation: -858.647 kJ/mol + -analytic -2.0393e+002 -7.8925e-002 4.8846e+003 8.6204e+001 7.6280e+001 +# -Range: 0-300 + +BaCl2:2H2O + BaCl2:2H2O = + 1.0000 Ba++ + 2.0000 Cl- + 2.0000 H2O + log_k 0.2459 + -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O +# Enthalpy of formation: -1460.04 kJ/mol + -analytic -2.0350e+002 -7.3577e-002 3.7914e+003 8.6051e+001 5.9221e+001 +# -Range: 0-300 + +BaCl2:H2O + BaCl2:H2O = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 Cl- + log_k 0.8606 + -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O +# Enthalpy of formation: -1160.54 kJ/mol + -analytic -1.9572e+002 -7.3938e-002 4.0553e+003 8.2842e+001 6.3336e+001 +# -Range: 0-300 + +BaCrO4 + BaCrO4 = + 1.0000 Ba++ + 1.0000 CrO4-- + log_k -9.9322 + -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4 +# Enthalpy of formation: -345.293 kcal/mol + -analytic 2.3142e+001 -1.6617e-002 -3.6883e+003 -6.3687e+000 -6.2640e+001 +# -Range: 0-200 + +BaHPO4 + BaHPO4 = + 1.0000 Ba++ + 1.0000 HPO4-- + log_k -7.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 +# Enthalpy of formation: 0 kcal/mol + +BaI2 + BaI2 = + 1.0000 Ba++ + 2.0000 I- + log_k 11.0759 + -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2 +# Enthalpy of formation: -605.408 kJ/mol + -analytic -1.7511e+002 -7.2206e-002 5.8696e+003 7.5974e+001 9.1641e+001 +# -Range: 0-300 + +BaMnO4 + BaMnO4 = + 1.0000 Ba++ + 1.0000 MnO4-- + log_k -10.0900 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 +# Enthalpy of formation: 0 kcal/mol + +BaO + BaO +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + log_k 47.8036 + -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO +# Enthalpy of formation: -553.298 kJ/mol + -analytic -7.3273e+001 -1.7149e-002 1.6811e+004 2.8560e+001 -7.7510e+004 +# -Range: 0-300 + +BaS + BaS +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HS- + log_k 16.2606 + -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS +# Enthalpy of formation: -460.852 kJ/mol + -analytic -1.1819e+002 -4.3420e-002 7.4296e+003 4.9489e+001 1.1597e+002 +# -Range: 0-300 + +BaSeO3 + BaSeO3 = + 1.0000 Ba++ + 1.0000 SeO3-- + log_k -6.5615 + -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3 +# Enthalpy of formation: -1041.27 kJ/mol + -analytic 2.9742e+001 -1.7073e-002 -2.4532e+003 -9.2936e+000 -4.1669e+001 +# -Range: 0-200 + +BaSeO4 + BaSeO4 = + 1.0000 Ba++ + 1.0000 SeO4-- + log_k -7.4468 + -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4 +# Enthalpy of formation: -1145.77 kJ/mol + -analytic 2.4274e+001 -1.6289e-002 -2.8520e+003 -6.9949e+000 -4.8439e+001 +# -Range: 0-200 + +BaSiF6 + BaSiF6 +2.0000 H2O = + 1.0000 Ba++ + 1.0000 SiO2 + 4.0000 H+ + 6.0000 F- + log_k -32.1771 + -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6 +# Enthalpy of formation: -2951.01 kJ/mol + -analytic -6.4766e+000 -3.8410e-002 0.0000e+000 0.0000e+000 -1.2701e+006 +# -Range: 0-200 + +BaU2O7 + BaU2O7 +6.0000 H+ = + 1.0000 Ba++ + 2.0000 UO2++ + 3.0000 H2O + log_k 21.9576 + -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7 +# Enthalpy of formation: -3237.2 kJ/mol + -analytic -1.2254e+002 -1.0941e-002 1.4452e+004 4.0125e+001 2.4546e+002 +# -Range: 0-200 + +BaUO4 + BaUO4 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 UO2++ + 2.0000 H2O + log_k 18.2007 + -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4 +# Enthalpy of formation: -1993.8 kJ/mol + -analytic -6.7113e+001 -1.6340e-002 8.7592e+003 2.4571e+001 1.3670e+002 +# -Range: 0-300 + +BaZrO3 + BaZrO3 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 1.0000 Zr(OH)2++ + log_k -94.4716 + -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3 +# Enthalpy of formation: -578.27 kcal/mol + -analytic -5.3606e+001 -1.0096e-002 -2.4894e+004 1.8446e+001 -4.2271e+002 +# -Range: 0-200 + +Baddeleyite + ZrO2 +2.0000 H+ = + 1.0000 Zr(OH)2++ + log_k -7.9405 + -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite +# Enthalpy of formation: -1100.56 kJ/mol + -analytic -2.5188e-001 -4.6374e-003 -1.0635e+003 -1.1055e+000 -1.6595e+001 +# -Range: 0-300 + +Barite + BaSO4 = + 1.0000 Ba++ + 1.0000 SO4-- + log_k -9.9711 + -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite +# Enthalpy of formation: -352.1 kcal/mol + -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001 +# -Range: 0-300 + +Barytocalcite + BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- + log_k 2.7420 + -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite +# Enthalpy of formation: 0 kcal/mol + +Bassanite + CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- + log_k -3.6615 + -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite +# Enthalpy of formation: -1576.89 kJ/mol + -analytic -2.2010e+002 -8.0230e-002 5.5092e+003 8.9651e+001 8.6031e+001 +# -Range: 0-300 + +Bassetite + Fe(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -17.7240 + -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite +# Enthalpy of formation: -1099.33 kcal/mol + -analytic -5.7788e+001 -4.5400e-002 4.0119e+003 1.6216e+001 6.8147e+001 +# -Range: 0-200 + +Be + Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O + log_k 104.2077 + -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be +# Enthalpy of formation: 0 kJ/mol + -analytic -9.3960e+001 -2.4749e-002 3.6714e+004 3.3295e+001 5.7291e+002 +# -Range: 0-300 + +Be13U + Be13U +30.0000 H+ +7.5000 O2 = + 1.0000 U++++ + 13.0000 Be++ + 15.0000 H2O + log_k 1504.5350 + -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U +# Enthalpy of formation: -163.6 kJ/mol + -analytic -1.2388e+003 -3.2848e-001 5.2816e+005 4.3222e+002 8.2419e+003 +# -Range: 0-300 + +Beidellite-Ca + Ca.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.5914 + -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca +# Enthalpy of formation: -1370.66 kcal/mol + -analytic 2.3887e+001 4.4178e-003 1.5296e+004 -2.2343e+001 -1.4025e+006 +# -Range: 0-300 + +Beidellite-Cs + Cs.33Si3.67Al2.33O10(OH)2 +7.3200 H+ = + 0.3300 Cs+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.1541 + -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs +# Enthalpy of formation: -1372.59 kcal/mol + -analytic 2.1244e+001 2.1705e-003 1.4504e+004 -2.0250e+001 -1.3712e+006 +# -Range: 0-300 + +Beidellite-H + H.33Al2.33Si3.67O10(OH)2 +6.9900 H+ = + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 4.6335 + -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H +# Enthalpy of formation: -1351.1 kcal/mol + -analytic 5.4070e+000 3.4064e-003 1.6284e+004 -1.6028e+001 -1.5014e+006 +# -Range: 0-300 + +Beidellite-K + K.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 K+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.3088 + -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K +# Enthalpy of formation: -1371.9 kcal/mol + -analytic 1.0792e+001 3.4419e-003 1.5760e+004 -1.7333e+001 -1.4779e+006 +# -Range: 0-300 + +Beidellite-Mg + Mg.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Mg++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.5537 + -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg +# Enthalpy of formation: -1366.89 kcal/mol + -analytic 1.3375e+001 3.0420e-003 1.5947e+004 -1.8728e+001 -1.4242e+006 +# -Range: 0-300 + +Beidellite-Na + Na.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Na+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.6473 + -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na +# Enthalpy of formation: -1369.76 kcal/mol + -analytic 1.1504e+001 3.9871e-003 1.5818e+004 -1.7762e+001 -1.4485e+006 +# -Range: 0-300 + +Berlinite + AlPO4 +1.0000 H+ = + 1.0000 Al+++ + 1.0000 HPO4-- + log_k -7.2087 + -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite +# Enthalpy of formation: -1733.85 kJ/mol + -analytic -2.8134e+002 -9.9933e-002 1.0308e+004 1.0883e+002 1.6094e+002 +# -Range: 0-300 + +Berndtite + SnS2 = + 1.0000 S2-- + 1.0000 Sn++ + log_k -34.5393 + -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite +# Enthalpy of formation: -36.7 kcal/mol + -analytic -2.0311e+002 -7.6462e-002 -4.9879e+003 8.4082e+001 -7.7772e+001 +# -Range: 0-300 + +Bieberite + CoSO4:7H2O = + 1.0000 Co++ + 1.0000 SO4-- + 7.0000 H2O + log_k -2.5051 + -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite +# Enthalpy of formation: -2980.02 kJ/mol + -analytic -2.6405e+002 -7.2497e-002 6.6673e+003 1.0538e+002 1.0411e+002 +# -Range: 0-300 + +Birnessite + Mn8O14:5H2O +4.0000 H+ = + 3.0000 MnO4-- + 5.0000 Mn++ + 7.0000 H2O + log_k -85.5463 + -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite +# Enthalpy of formation: 0 kcal/mol + +Bischofite + MgCl2:6H2O = + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O + log_k 4.3923 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite +# Enthalpy of formation: 0 kcal/mol + +Bixbyite + Mn2O3 +6.0000 H+ = + 2.0000 Mn+++ + 3.0000 H2O + log_k -0.9655 + -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite +# Enthalpy of formation: -958.971 kJ/mol + -analytic -1.1600e+002 -2.8056e-003 1.3418e+004 2.8639e+001 2.0941e+002 +# -Range: 0-300 + +Bloedite + Na2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O + log_k -2.4777 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite +# Enthalpy of formation: 0 kcal/mol + +Boehmite + AlO2H +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O + log_k 7.5642 + -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite +# Enthalpy of formation: -238.24 kcal/mol + -analytic -1.2196e+002 -3.1138e-002 8.8643e+003 4.4075e+001 1.3835e+002 +# -Range: 0-300 + +Boltwoodite + K(H3O)(UO2)SiO4 +3.0000 H+ = + 1.0000 K+ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O + log_k 14.8857 + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite +# Enthalpy of formation: 0 kcal/mol + +Boltwoodite-Na + Na.7K.3(H3O)(UO2)SiO4:H2O +3.0000 H+ = + 0.3000 K+ + 0.7000 Na+ + 1.0000 SiO2 + 1.0000 UO2++ + 4.0000 H2O + log_k 14.5834 + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na +# Enthalpy of formation: 0 kcal/mol + +Borax + Na2(B4O5(OH)4):8H2O +2.0000 H+ = + 2.0000 Na+ + 4.0000 B(OH)3 + 5.0000 H2O + log_k 12.0395 + -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax +# Enthalpy of formation: -6288.44 kJ/mol + -analytic 7.8374e+001 1.9328e-002 -5.3279e+003 -2.1914e+001 -8.3160e+001 +# -Range: 0-300 + +Boric_acid + B(OH)3 = + 1.0000 B(OH)3 + log_k -0.1583 + -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid +# Enthalpy of formation: -1094.8 kJ/mol + -analytic 3.9122e+001 6.4058e-003 -2.2525e+003 -1.3592e+001 -3.5160e+001 +# -Range: 0-300 + +Bornite + Cu5FeS4 +4.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 4.0000 Cu+ + 4.0000 HS- + log_k -102.4369 + -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite +# Enthalpy of formation: -79.922 kcal/mol + -analytic -7.0495e+002 -2.0082e-001 -9.1376e+003 2.8004e+002 -1.4238e+002 +# -Range: 0-300 + +Brezinaite + Cr3S4 +4.0000 H+ = + 1.0000 Cr++ + 2.0000 Cr+++ + 4.0000 HS- + log_k 2.7883 + -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite +# Enthalpy of formation: -111.9 kcal/mol + -analytic -7.0528e+001 -3.6568e-002 1.0598e+004 1.9665e+001 1.8000e+002 +# -Range: 0-200 + +Brochantite + Cu4(SO4)(OH)6 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Cu++ + 6.0000 H2O + log_k 15.4363 + -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite +# Enthalpy of formation: -2198.72 kJ/mol + -analytic -2.3609e+002 -3.9046e-002 1.5970e+004 8.4701e+001 2.7127e+002 +# -Range: 0-200 + +Bromellite + BeO +2.0000 H+ = + 1.0000 Be++ + 1.0000 H2O + log_k 1.1309 + -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite +# Enthalpy of formation: -609.4 kJ/mol + -analytic 1.4790e+002 -4.6004e-001 -3.2577e+004 4.0273e+001 -5.0837e+002 +# -Range: 0-300 + +Brucite + Mg(OH)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 H2O + log_k 16.2980 + -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite +# Enthalpy of formation: -221.39 kcal/mol + -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002 +# -Range: 0-300 + +Brushite + CaHPO4:2H2O = + 1.0000 Ca++ + 1.0000 HPO4-- + 2.0000 H2O + log_k 6.5500 + -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite +# Enthalpy of formation: 0 kcal/mol + +Bunsenite + NiO +2.0000 H+ = + 1.0000 H2O + 1.0000 Ni++ + log_k 12.4719 + -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite +# Enthalpy of formation: -57.3 kcal/mol + -analytic -8.1664e+001 -1.9796e-002 7.4064e+003 3.0385e+001 1.1559e+002 +# -Range: 0-300 + +Burkeite + Na6CO3(SO4)2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 SO4-- + 6.0000 Na+ + log_k 9.4866 + -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite +# Enthalpy of formation: 0 kcal/mol + +C + C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + log_k 64.1735 + -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C +# Enthalpy of formation: 0 kcal/mol + -analytic -3.5556e+001 -3.3691e-002 1.9774e+004 1.7548e+001 3.0856e+002 +# -Range: 0-300 + +Ca + Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O + log_k 139.8465 + -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca +# Enthalpy of formation: 0 kJ/mol + -analytic -1.1328e+002 -2.6554e-002 4.7638e+004 4.1989e+001 -2.3545e+005 +# -Range: 0-300 + +Ca-Al_Pyroxene + CaAl2SiO6 +8.0000 H+ = + 1.0000 Ca++ + 1.0000 SiO2 + 2.0000 Al+++ + 4.0000 H2O + log_k 35.9759 + -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene +# Enthalpy of formation: -783.793 kcal/mol + -analytic -1.4664e+002 -5.0409e-002 2.1045e+004 5.1318e+001 3.2843e+002 +# -Range: 0-300 + +Ca2Al2O5:8H2O + Ca2Al2O5:8H2O +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 13.0000 H2O + log_k 59.5687 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O +# Enthalpy of formation: 0 kcal/mol + +Ca2Cl2(OH)2:H2O + Ca2Cl2(OH)2:H2O +2.0000 H+ = + 2.0000 Ca++ + 2.0000 Cl- + 3.0000 H2O + log_k 26.2901 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O +# Enthalpy of formation: 0 kcal/mol + +Ca2V2O7 + Ca2V2O7 +1.0000 H2O = + 2.0000 Ca++ + 2.0000 H+ + 2.0000 VO4--- + log_k -39.7129 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7 +# Enthalpy of formation: -3083.46 kJ/mol + +Ca3(AsO4)2 + Ca3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Ca++ + log_k 17.8160 + -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 +# Enthalpy of formation: -3298.41 kJ/mol + -analytic -1.4011e+002 -4.2945e-002 1.0981e+004 5.4107e+001 1.8652e+002 +# -Range: 0-200 + +Ca3Al2O6 + Ca3Al2O6 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 6.0000 H2O + log_k 113.0460 + -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 +# Enthalpy of formation: -857.492 kcal/mol + -analytic -2.7163e+002 -5.2897e-002 5.0815e+004 9.2946e+001 8.6300e+002 +# -Range: 0-200 + +Ca3V2O8 + Ca3V2O8 = + 2.0000 VO4--- + 3.0000 Ca++ + log_k -18.3234 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8 +# Enthalpy of formation: -3778.1 kJ/mol + +Ca4Al2Fe2O10 + Ca4Al2Fe2O10 +20.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe+++ + 4.0000 Ca++ + 10.0000 H2O + log_k 140.5050 + -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 +# Enthalpy of formation: -1211 kcal/mol + -analytic -4.1808e+002 -8.2787e-002 7.0288e+004 1.4043e+002 1.1937e+003 +# -Range: 0-200 + +Ca4Al2O7:13H2O + Ca4Al2O7:13H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 20.0000 H2O + log_k 107.2537 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O +# Enthalpy of formation: 0 kcal/mol + +Ca4Al2O7:19H2O + Ca4Al2O7:19H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 26.0000 H2O + log_k 103.6812 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O +# Enthalpy of formation: 0 kcal/mol + +Ca4Cl2(OH)6:13H2O + Ca4Cl2(OH)6:13H2O +6.0000 H+ = + 2.0000 Cl- + 4.0000 Ca++ + 19.0000 H2O + log_k 68.3283 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O +# Enthalpy of formation: 0 kcal/mol + +CaAl2O4 + CaAl2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 H2O + log_k 46.9541 + -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4 +# Enthalpy of formation: -555.996 kcal/mol + -analytic -3.0378e+002 -7.9356e-002 3.0096e+004 1.1049e+002 4.6971e+002 +# -Range: 0-300 + +CaAl2O4:10H2O + CaAl2O4:10H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 14.0000 H2O + log_k 37.9946 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O +# Enthalpy of formation: 0 kcal/mol + +CaAl4O7 + CaAl4O7 +14.0000 H+ = + 1.0000 Ca++ + 4.0000 Al+++ + 7.0000 H2O + log_k 68.6138 + -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7 +# Enthalpy of formation: -951.026 kcal/mol + -analytic -3.1044e+002 -6.7078e-002 4.4566e+004 1.0085e+002 7.5689e+002 +# -Range: 0-200 + +CaSO4:0.5H2O(beta) + CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- + log_k -3.4934 + -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta) +# Enthalpy of formation: -1574.8 kJ/mol + -analytic -2.3054e+002 -8.2832e-002 5.9132e+003 9.3705e+001 9.2338e+001 +# -Range: 0-300 + +CaSeO3:2H2O + CaSeO3:2H2O = + 1.0000 Ca++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -4.6213 + -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O +# Enthalpy of formation: -384.741 kcal/mol + -analytic -4.1771e+001 -2.0735e-002 9.7870e+002 1.6180e+001 1.6634e+001 +# -Range: 0-200 + +CaSeO4 + CaSeO4 = + 1.0000 Ca++ + 1.0000 SeO4-- + log_k -3.0900 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 +# Enthalpy of formation: 0 kcal/mol + +CaUO4 + CaUO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 UO2++ + 2.0000 H2O + log_k 15.9420 + -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 +# Enthalpy of formation: -2002.3 kJ/mol + -analytic -8.7902e+001 -1.9810e-002 9.2354e+003 3.1832e+001 1.4414e+002 +# -Range: 0-300 + +CaV2O6 + CaV2O6 +2.0000 H2O = + 1.0000 Ca++ + 2.0000 VO4--- + 4.0000 H+ + log_k -51.3617 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6 +# Enthalpy of formation: -2329.34 kJ/mol + +CaZrO3 + CaZrO3 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 Zr(OH)2++ + log_k -148.5015 + -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3 +# Enthalpy of formation: -650.345 kcal/mol + -analytic -7.7908e+001 -1.4388e-002 -3.9635e+004 2.6932e+001 -6.7303e+002 +# -Range: 0-200 + +Cadmoselite + CdSe = + 1.0000 Cd++ + 1.0000 Se-- + log_k -33.8428 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite +# Enthalpy of formation: -34.6 kcal/mol + -analytic -5.3432e+001 -1.3973e-002 -5.8989e+003 1.7591e+001 -9.2031e+001 +# -Range: 0-300 + +Calcite + CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- + log_k 1.8487 + -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite +# Enthalpy of formation: -288.552 kcal/mol + -analytic -1.4978e+002 -4.8370e-002 4.8974e+003 6.0458e+001 7.6464e+001 +# -Range: 0-300 + +Calomel + Hg2Cl2 = + 1.0000 Hg2++ + 2.0000 Cl- + log_k -17.8241 + -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel +# Enthalpy of formation: -265.37 kJ/mol + -analytic -4.8868e+001 -2.5540e-002 -2.8439e+003 1.9475e+001 -4.8277e+001 +# -Range: 0-200 + +Carnallite + KMgCl3:6H2O = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + 6.0000 H2O + log_k 4.2721 + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite +# Enthalpy of formation: 0 kcal/mol + +Carnotite + K2(UO2)2(VO4)2 = + 2.0000 K+ + 2.0000 UO2++ + 2.0000 VO4--- + log_k -56.3811 + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite +# Enthalpy of formation: -1173.9 kJ/mol + +Cassiterite + SnO2 +2.0000 H+ = + 0.5000 O2 + 1.0000 H2O + 1.0000 Sn++ + log_k -46.1203 + -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite +# Enthalpy of formation: -138.8 kcal/mol + -analytic -8.9264e+001 -1.5743e-002 -1.1497e+004 3.4917e+001 -1.7937e+002 +# -Range: 0-300 + +Cattierite + CoS2 = + 1.0000 Co++ + 1.0000 S2-- + log_k -29.9067 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite +# Enthalpy of formation: -36.589 kcal/mol + -analytic -2.1970e+002 -7.8585e-002 -1.9592e+003 8.8809e+001 -3.0507e+001 +# -Range: 0-300 + +Cd + Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O + log_k 56.6062 + -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd +# Enthalpy of formation: 0 kJ/mol + -analytic -7.2027e+001 -2.0250e-002 2.0474e+004 2.6814e+001 -3.2348e+004 +# -Range: 0-300 + +Cd(BO2)2 + Cd(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Cd++ + 2.0000 B(OH)3 + log_k 9.8299 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2 +# Enthalpy of formation: 0 kcal/mol + +Cd(IO3)2 + Cd(IO3)2 = + 1.0000 Cd++ + 2.0000 IO3- + log_k -7.5848 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2 +# Enthalpy of formation: 0 kcal/mol + +Cd(OH)2 + Cd(OH)2 +2.0000 H+ = + 1.0000 Cd++ + 2.0000 H2O + log_k 13.7382 + -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2 +# Enthalpy of formation: -560.55 kJ/mol + -analytic -7.7001e+001 -6.9251e-003 7.4684e+003 2.7380e+001 1.2685e+002 +# -Range: 0-200 + +Cd(OH)Cl + Cd(OH)Cl +1.0000 H+ = + 1.0000 Cd++ + 1.0000 Cl- + 1.0000 H2O + log_k 3.5435 + -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl +# Enthalpy of formation: -498.427 kJ/mol + -analytic -4.5477e+001 -1.5809e-002 2.5333e+003 1.8279e+001 4.3035e+001 +# -Range: 0-200 + +Cd3(AsO4)2 + Cd3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cd++ + log_k 4.0625 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol + +Cd3(PO4)2 + Cd3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cd++ + log_k -7.8943 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Cd3(SO4)(OH)4 + Cd3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cd++ + 4.0000 H2O + log_k 22.5735 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4 +# Enthalpy of formation: 0 kcal/mol + +Cd3(SO4)2(OH)2 + Cd3(SO4)2(OH)2 +2.0000 H+ = + 2.0000 H2O + 2.0000 SO4-- + 3.0000 Cd++ + log_k 6.7180 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 +# Enthalpy of formation: 0 kcal/mol + +CdBr2 + CdBr2 = + 1.0000 Cd++ + 2.0000 Br- + log_k -1.8470 + -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 +# Enthalpy of formation: -316.229 kJ/mol + -analytic 1.3056e+000 -2.0628e-002 -1.3318e+003 3.0126e+000 -2.2616e+001 +# -Range: 0-200 + +CdBr2:4H2O + CdBr2:4H2O = + 1.0000 Cd++ + 2.0000 Br- + 4.0000 H2O + log_k -2.3378 + -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O +# Enthalpy of formation: -1492.54 kJ/mol + -analytic -1.0038e+002 -2.1045e-002 1.6896e+003 3.9864e+001 2.8726e+001 +# -Range: 0-200 + +CdCl2 + CdCl2 = + 1.0000 Cd++ + 2.0000 Cl- + log_k -0.6474 + -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 +# Enthalpy of formation: -391.518 kJ/mol + -analytic -1.5230e+001 -2.4574e-002 -8.1017e+001 8.9599e+000 -1.3702e+000 +# -Range: 0-200 + +CdCl2(NH3)2 + CdCl2(NH3)2 = + 1.0000 Cd++ + 2.0000 Cl- + 2.0000 NH3 + log_k -8.7864 + -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2 +# Enthalpy of formation: -636.265 kJ/mol + -analytic -5.5283e+001 -2.1791e-002 -2.1150e+003 2.4279e+001 -3.5896e+001 +# -Range: 0-200 + +CdCl2(NH3)4 + CdCl2(NH3)4 = + 1.0000 Cd++ + 2.0000 Cl- + 4.0000 NH3 + log_k -6.8044 + -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4 +# Enthalpy of formation: -817.198 kJ/mol + -analytic -9.5682e+001 -1.8853e-002 -8.3875e+002 3.9322e+001 -1.4210e+001 +# -Range: 0-200 + +CdCl2(NH3)6 + CdCl2(NH3)6 = + 1.0000 Cd++ + 2.0000 Cl- + 6.0000 NH3 + log_k -4.7524 + -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6 +# Enthalpy of formation: -995.376 kJ/mol + -analytic -1.3662e+002 -1.5941e-002 5.8572e+002 5.4415e+001 9.9937e+000 +# -Range: 0-200 + +CdCl2:H2O + CdCl2:H2O = + 1.0000 Cd++ + 1.0000 H2O + 2.0000 Cl- + log_k -1.6747 + -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O +# Enthalpy of formation: -688.446 kJ/mol + -analytic -4.1097e+001 -2.4685e-002 5.2687e+002 1.8188e+001 8.9615e+000 +# -Range: 0-200 + +CdCr2O4 + CdCr2O4 +8.0000 H+ = + 1.0000 Cd++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 14.9969 + -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4 +# Enthalpy of formation: -344.3 kcal/mol + -analytic -1.7446e+002 -9.1086e-003 1.9223e+004 5.1605e+001 3.2650e+002 +# -Range: 0-200 + +CdF2 + CdF2 = + 1.0000 Cd++ + 2.0000 F- + log_k -1.1464 + -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2 +# Enthalpy of formation: -700.529 kJ/mol + -analytic -3.0654e+001 -2.4790e-002 1.7893e+003 1.2482e+001 3.0395e+001 +# -Range: 0-200 + +CdI2 + CdI2 = + 1.0000 Cd++ + 2.0000 I- + log_k -3.4825 + -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2 +# Enthalpy of formation: -203.419 kJ/mol + -analytic -1.5446e+001 -2.4758e-002 -1.6422e+003 1.0041e+001 -2.7882e+001 +# -Range: 0-200 + +CdS + CdS +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HS- + log_k -15.9095 + -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS +# Enthalpy of formation: -162.151 kJ/mol + -analytic -2.9492e+001 -1.5181e-002 -3.4695e+003 1.2019e+001 -5.8907e+001 +# -Range: 0-200 + +CdSO4 + CdSO4 = + 1.0000 Cd++ + 1.0000 SO4-- + log_k -0.1061 + -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4 +# Enthalpy of formation: -933.369 kJ/mol + -analytic 7.7104e+000 -1.7161e-002 8.7067e+002 -2.2763e+000 1.4783e+001 +# -Range: 0-200 + +CdSO4:2.667H2O + CdSO4:2.667H2O = + 1.0000 Cd++ + 1.0000 SO4-- + 2.6670 H2O + log_k -1.8015 + -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O +# Enthalpy of formation: -1729.3 kJ/mol + -analytic -5.0331e+001 -1.4983e-002 2.0271e+003 1.8665e+001 3.4440e+001 +# -Range: 0-200 + +CdSO4:H2O + CdSO4:H2O = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SO4-- + log_k -1.6529 + -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O +# Enthalpy of formation: -1239.68 kJ/mol + -analytic -1.7142e+001 -1.7295e-002 9.9184e+002 6.9943e+000 1.6849e+001 +# -Range: 0-200 + +CdSeO3 + CdSeO3 = + 1.0000 Cd++ + 1.0000 SeO3-- + log_k -8.8086 + -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3 +# Enthalpy of formation: -575.169 kJ/mol + -analytic 7.1762e+000 -1.8892e-002 -1.4680e+003 -2.1984e+000 -2.4932e+001 +# -Range: 0-200 + +CdSeO4 + CdSeO4 = + 1.0000 Cd++ + 1.0000 SeO4-- + log_k -2.2132 + -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4 +# Enthalpy of formation: -633.063 kJ/mol + -analytic -4.9901e+000 -1.9755e-002 7.3162e+002 2.5063e+000 1.2426e+001 +# -Range: 0-200 + +CdSiO3 + CdSiO3 +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SiO2 + log_k 7.5136 + -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3 +# Enthalpy of formation: -1189.09 kJ/mol + -analytic 2.6419e+002 6.2488e-002 -5.3518e+003 -1.0401e+002 -9.0973e+001 +# -Range: 0-200 + +Ce + Ce +3.0000 H+ +0.7500 O2 = + 1.0000 Ce+++ + 1.5000 H2O + log_k 182.9563 + -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce +# Enthalpy of formation: 0 kJ/mol + -analytic -5.1017e+001 -2.6149e-002 5.8511e+004 1.8382e+001 9.1302e+002 +# -Range: 0-300 + +Ce(OH)3 + Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O + log_k 19.8852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Ce(OH)3(am) + Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O + log_k 21.1852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Ce2(CO3)3:8H2O + Ce2(CO3)3:8H2O +3.0000 H+ = + 2.0000 Ce+++ + 3.0000 HCO3- + 8.0000 H2O + log_k -4.1136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O +# Enthalpy of formation: 0 kcal/mol + +Ce2O3 + Ce2O3 +6.0000 H+ = + 2.0000 Ce+++ + 3.0000 H2O + log_k 62.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 +# Enthalpy of formation: 0 kcal/mol + +Ce3(PO4)4 + Ce3(PO4)4 +4.0000 H+ = + 3.0000 Ce++++ + 4.0000 HPO4-- + log_k -40.8127 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4 +# Enthalpy of formation: 0 kcal/mol + +CeF3:.5H2O + CeF3:.5H2O = + 0.5000 H2O + 1.0000 Ce+++ + 3.0000 F- + log_k -18.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +CeO2 + CeO2 +4.0000 H+ = + 1.0000 Ce++++ + 2.0000 H2O + log_k -8.1600 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 +# Enthalpy of formation: 0 kcal/mol + +CePO4:10H2O + CePO4:10H2O +1.0000 H+ = + 1.0000 Ce+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -12.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Celadonite + KMgAlSi4O10(OH)2 +6.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 + log_k 7.4575 + -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite +# Enthalpy of formation: -1394.9 kcal/mol + -analytic -3.3097e+001 1.7989e-002 1.8919e+004 -2.1219e+000 -2.0588e+006 +# -Range: 0-300 + +Celestite + SrSO4 = + 1.0000 SO4-- + 1.0000 Sr++ + log_k -5.6771 + -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite +# Enthalpy of formation: -347.3 kcal/mol + -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001 +# -Range: 0-300 + +Cerussite + PbCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Pb++ + log_k -3.2091 + -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite +# Enthalpy of formation: -168 kcal/mol + -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001 +# -Range: 0-300 + +Chalcanthite + CuSO4:5H2O = + 1.0000 Cu++ + 1.0000 SO4-- + 5.0000 H2O + log_k -2.6215 + -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite +# Enthalpy of formation: -2279.68 kJ/mol + -analytic -1.1262e+002 -1.5544e-002 3.6176e+003 4.1420e+001 6.1471e+001 +# -Range: 0-200 + +Chalcedony + SiO2 = + 1.0000 SiO2 + log_k -3.7281 + -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony +# Enthalpy of formation: -217.282 kcal/mol + -analytic -9.0068e+000 9.3241e-003 4.0535e+003 -1.0830e+000 -7.5077e+005 +# -Range: 0-300 + +Chalcocite + Cu2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Cu+ + log_k -34.7342 + -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite +# Enthalpy of formation: -19 kcal/mol + -analytic -1.3703e+002 -4.0727e-002 -7.1694e+003 5.5963e+001 -1.1183e+002 +# -Range: 0-300 + +Chalcocyanite + CuSO4 = + 1.0000 Cu++ + 1.0000 SO4-- + log_k 2.9239 + -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite +# Enthalpy of formation: -771.4 kJ/mol + -analytic 5.8173e+000 -1.6933e-002 2.0097e+003 -1.8583e+000 3.4126e+001 +# -Range: 0-200 + +Chalcopyrite + CuFeS2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 2.0000 HS- + log_k -32.5638 + -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite +# Enthalpy of formation: -44.453 kcal/mol + -analytic -3.1575e+002 -9.8947e-002 8.3400e+002 1.2522e+002 1.3106e+001 +# -Range: 0-300 + +Chamosite-7A + Fe2Al2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Fe++ + 7.0000 H2O + log_k 32.8416 + -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A +# Enthalpy of formation: -902.407 kcal/mol + -analytic -2.5581e+002 -7.0890e-002 2.4619e+004 9.1789e+001 3.8424e+002 +# -Range: 0-300 + +Chlorargyrite + AgCl = + 1.0000 Ag+ + 1.0000 Cl- + log_k -9.7453 + -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite +# Enthalpy of formation: -30.37 kcal/mol + -analytic -9.6834e+001 -3.4624e-002 -1.1820e+003 4.0962e+001 -1.8415e+001 +# -Range: 0-300 + +Chloromagnesite + MgCl2 = + 1.0000 Mg++ + 2.0000 Cl- + log_k 21.8604 + -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite +# Enthalpy of formation: -641.317 kJ/mol + -analytic -2.3640e+002 -8.2017e-002 1.3480e+004 9.5963e+001 2.1042e+002 +# -Range: 0-300 + +Chromite + FeCr2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 15.1685 + -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite +# Enthalpy of formation: -1444.83 kJ/mol + -analytic -1.9060e+002 -2.5695e-002 1.9465e+004 5.9865e+001 3.0379e+002 +# -Range: 0-300 + +Chrysocolla + CuSiH4O5 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 3.0000 H2O + log_k 6.2142 + -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla +# Enthalpy of formation: 0 kcal/mol + +Chrysotile + Mg3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Mg++ + 5.0000 H2O + log_k 31.1254 + -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile +# Enthalpy of formation: -1043.12 kcal/mol + -analytic -9.2462e+001 -1.1359e-002 1.8312e+004 2.9289e+001 -6.2342e+005 +# -Range: 0-300 + +Cinnabar + HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ + log_k -38.9666 + -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar +# Enthalpy of formation: -12.75 kcal/mol + -analytic -1.5413e+002 -4.6846e-002 -6.9806e+003 6.1639e+001 -1.0888e+002 +# -Range: 0-300 + +Claudetite + As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- + log_k -19.7647 + -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite +# Enthalpy of formation: -654.444 kJ/mol + -analytic -1.4164e+002 -6.3704e-002 -2.1679e+003 5.9856e+001 -3.3787e+001 +# -Range: 0-300 + +Clausthalite + PbSe = + 1.0000 Pb++ + 1.0000 Se-- + log_k -36.2531 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite +# Enthalpy of formation: -102.9 kJ/mol + -analytic -2.6473e+001 -1.0666e-002 -8.5540e+003 8.9226e+000 -1.3347e+002 +# -Range: 0-300 + +Clinochalcomenite + CuSeO3:2H2O = + 1.0000 Cu++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -6.7873 + -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite +# Enthalpy of formation: -235.066 kcal/mol + -analytic -4.6465e+001 -1.8071e-002 2.0307e+003 1.5455e+001 3.4499e+001 +# -Range: 0-200 + +Clinochlore-14A + Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O + log_k 67.2391 + -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A +# Enthalpy of formation: -2116.96 kcal/mol + -analytic -2.0441e+002 -6.2268e-002 3.5388e+004 6.9239e+001 5.5225e+002 +# -Range: 0-300 + +Clinochlore-7A + Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O + log_k 70.6124 + -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A +# Enthalpy of formation: -2113.2 kcal/mol + -analytic -2.1644e+002 -6.4187e-002 3.6548e+004 7.4123e+001 5.7037e+002 +# -Range: 0-300 + +Clinoptilolite +# Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O + Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.5330O46.922H21.844 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O + log_k -9.7861 + -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite +# Enthalpy of formation: -20587.8 kJ/mol + -analytic -1.3213e+000 6.4960e-002 5.0630e+004 -4.6120e+001 -7.4699e+006 +# -Range: 0-300 + +Clinoptilolite-Ca + Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O + log_k -7.0095 + -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca +# Enthalpy of formation: -4919.84 kcal/mol + -analytic -4.4820e+001 5.3696e-002 5.4878e+004 -3.1459e+001 -7.5491e+006 +# -Range: 0-300 + +Clinoptilolite-Cs + Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 14.5330 SiO2 + 17.8560 H2O + log_k -13.0578 + -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs +# Enthalpy of formation: -4949.65 kcal/mol + -analytic -8.4746e+000 7.1997e-002 4.9675e+004 -4.1406e+001 -8.0632e+006 +# -Range: 0-300 + +Clinoptilolite-K + K3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.5330 SiO2 + 17.8560 H2O + log_k -10.9485 + -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K +# Enthalpy of formation: -4937.77 kcal/mol + -analytic 1.1697e+001 6.9480e-002 4.7718e+004 -4.7442e+001 -7.6907e+006 +# -Range: 0-300 + +Clinoptilolite-NH4 + (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 14.5330 SiO2 + 17.8560 H2O + log_k -42.4791 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4 +# Enthalpy of formation: 0 kcal/mol + +Clinoptilolite-Na + Na3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8560 H2O + log_k -7.1363 + -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na +# Enthalpy of formation: -4912.36 kcal/mol + -analytic -3.4572e+001 6.8377e-002 5.1962e+004 -3.3426e+001 -7.5586e+006 +# -Range: 0-300 + +Clinoptilolite-Sr + Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O + log_k -7.1491 + -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr +# Enthalpy of formation: -4925.1 kcal/mol + -analytic 3.2274e+001 6.7050e-002 5.0880e+004 -5.9597e+001 -7.3876e+006 +# -Range: 0-300 + +Clinoptilolite-dehy +# Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2 + Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 + log_k 25.8490 + -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy +# Enthalpy of formation: -17210.2 kJ/mol + -analytic -2.0505e+002 6.0155e-002 8.2682e+004 1.5333e+001 -9.1369e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-Ca + Ca1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 + log_k 28.6255 + -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca +# Enthalpy of formation: -4112.83 kcal/mol + -analytic -1.2948e+002 6.5698e-002 8.0229e+004 -1.2812e+001 -8.8320e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-Cs + Cs3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 6.9340 H2O + 14.5330 SiO2 + log_k 22.5771 + -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs +# Enthalpy of formation: -4140.93 kcal/mol + -analytic -1.2852e+002 7.9047e-002 7.7262e+004 -1.0422e+001 -9.4504e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-K + K3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 6.9340 H2O + 14.5330 SiO2 + log_k 24.6865 + -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K +# Enthalpy of formation: -4129.76 kcal/mol + -analytic -1.2241e+002 7.4761e-002 7.6067e+004 -1.1315e+001 -9.1389e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-NH4 + (NH4)3.467Al3.45Fe.017Si14.533O36 +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 6.9340 H2O + 14.5330 SiO2 + log_k -6.8441 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4 +# Enthalpy of formation: 0 kcal/mol + +Clinoptilolite-dehy-Na + Na3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 6.9340 H2O + 14.5330 SiO2 + log_k 28.4987 + -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na +# Enthalpy of formation: -4104.98 kcal/mol + -analytic -1.4386e+002 7.6846e-002 7.8723e+004 -5.9741e+000 -8.9159e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-Sr + Sr1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 + log_k 28.4859 + -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr +# Enthalpy of formation: -4117.92 kcal/mol + -analytic -1.8410e+002 6.0457e-002 8.3626e+004 6.4304e+000 -9.0962e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Ca +# Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O + Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O + log_k -7.0108 + -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca +# Enthalpy of formation: -4971.44 kcal/mol + -analytic 8.6833e+001 7.1520e-002 4.6854e+004 -7.8023e+001 -7.0900e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Cs +# Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 + Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 + log_k -13.0621 + -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs +# Enthalpy of formation: -4616.61 kcal/mol + -analytic -2.3362e+001 7.4922e-002 5.4544e+004 -4.1092e+001 -8.3387e+006 +# -Range: 0-300 + +Clinoptilolite-hy-K +# K3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 + K3.467Al3.45Fe.017Si14.533O36:7.499H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 + log_k -10.9523 + -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K +# Enthalpy of formation: -4694.86 kcal/mol + -analytic 1.6223e+001 7.3919e-002 5.0447e+004 -5.2790e+001 -7.8484e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Na +# Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O + Na3.467Al3.45Fe.017Si14.533O36:10.877H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O + log_k -7.1384 + -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na +# Enthalpy of formation: -4909.18 kcal/mol + -analytic -8.4189e+000 7.2018e-002 5.0501e+004 -4.2851e+001 -7.4714e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Sr +# Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O + Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O + log_k -7.1498 + -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr +# Enthalpy of formation: -5136.33 kcal/mol + -analytic 1.0742e-001 5.9065e-002 4.9985e+004 -4.4648e+001 -7.3382e+006 +# -Range: 0-300 + +Clinozoisite + Ca2Al3Si3O12(OH) +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O + log_k 43.2569 + -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite +# Enthalpy of formation: -1643.78 kcal/mol + -analytic -2.8690e+001 -3.7056e-002 2.2770e+004 3.7880e+000 -2.5834e+005 +# -Range: 0-300 + +Co + Co +2.0000 H+ +0.5000 O2 = + 1.0000 Co++ + 1.0000 H2O + log_k 52.5307 + -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co +# Enthalpy of formation: 0 kJ/mol + -analytic -6.2703e+001 -2.0172e-002 1.8888e+004 2.3391e+001 2.9474e+002 +# -Range: 0-300 + +Co(NO3)2 + Co(NO3)2 = + 1.0000 Co++ + 2.0000 NO3- + log_k 8.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2 +# Enthalpy of formation: 0 kcal/mol + +Co(OH)2 + Co(OH)2 +2.0000 H+ = + 1.0000 Co++ + 2.0000 H2O + log_k 12.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 +# Enthalpy of formation: 0 kcal/mol + +Co2SiO4 + Co2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Co++ + 2.0000 H2O + log_k 6.6808 + -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4 +# Enthalpy of formation: -353.011 kcal/mol + -analytic -3.9978e+000 -3.7985e-003 5.1554e+003 -1.5033e+000 -1.6100e+005 +# -Range: 0-300 + +Co3(AsO4)2 + Co3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ + log_k 8.5318 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol + +Co3(PO4)2 + Co3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Co++ + log_k -10.0123 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +CoCl2 + CoCl2 = + 1.0000 Co++ + 2.0000 Cl- + log_k 8.2641 + -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2 +# Enthalpy of formation: -312.722 kJ/mol + -analytic -2.2386e+002 -8.0936e-002 8.8631e+003 9.1528e+001 1.3837e+002 +# -Range: 0-300 + +CoCl2:2H2O + CoCl2:2H2O = + 1.0000 Co++ + 2.0000 Cl- + 2.0000 H2O + log_k 4.6661 + -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O +# Enthalpy of formation: -923.206 kJ/mol + -analytic -5.6411e+001 -2.3390e-002 3.0519e+003 2.3361e+001 5.1845e+001 +# -Range: 0-200 + +CoCl2:6H2O + CoCl2:6H2O = + 1.0000 Co++ + 2.0000 Cl- + 6.0000 H2O + log_k 2.6033 + -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O +# Enthalpy of formation: -2115.67 kJ/mol + -analytic -1.5066e+002 -2.2132e-002 5.0591e+003 5.7743e+001 8.5962e+001 +# -Range: 0-200 + +CoF2 + CoF2 = + 1.0000 Co++ + 2.0000 F- + log_k -5.1343 + -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2 +# Enthalpy of formation: -692.182 kJ/mol + -analytic -2.5667e+002 -8.4071e-002 7.6256e+003 1.0143e+002 1.1907e+002 +# -Range: 0-300 + +CoF3 + CoF3 = + 1.0000 Co+++ + 3.0000 F- + log_k -4.9558 + -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3 +# Enthalpy of formation: -193.8 kcal/mol + -analytic -3.7854e+002 -1.2911e-001 1.3215e+004 1.4859e+002 2.0632e+002 +# -Range: 0-300 + +CoFe2O4 + CoFe2O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 0.8729 + -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4 +# Enthalpy of formation: -272.466 kcal/mol + -analytic -3.0149e+002 -7.9159e-002 1.5683e+004 1.1046e+002 2.4480e+002 +# -Range: 0-300 + +CoHPO4 + CoHPO4 = + 1.0000 Co++ + 1.0000 HPO4-- + log_k -6.7223 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 +# Enthalpy of formation: 0 kcal/mol + +CoO + CoO +2.0000 H+ = + 1.0000 Co++ + 1.0000 H2O + log_k 13.5553 + -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO +# Enthalpy of formation: -237.946 kJ/mol + -analytic -8.4424e+001 -1.9457e-002 7.8616e+003 3.1281e+001 1.2270e+002 +# -Range: 0-300 + +CoS + CoS +1.0000 H+ = + 1.0000 Co++ + 1.0000 HS- + log_k -7.3740 + -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS +# Enthalpy of formation: -20.182 kcal/mol + -analytic -1.5128e+002 -4.8484e-002 2.9553e+003 5.9983e+001 4.6158e+001 +# -Range: 0-300 + +CoSO4 + CoSO4 = + 1.0000 Co++ + 1.0000 SO4-- + log_k 2.8996 + -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4 +# Enthalpy of formation: -887.964 kJ/mol + -analytic -1.9907e+002 -7.7890e-002 7.7193e+003 8.0525e+001 1.2051e+002 +# -Range: 0-300 + +CoSO4.3Co(OH)2 + CoSO4(Co(OH)2)3 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Co++ + 6.0000 H2O + log_k 33.2193 + -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2 +# Enthalpy of formation: -2477.85 kJ/mol + -analytic -2.2830e+002 -4.0197e-002 2.5937e+004 7.5367e+001 4.4053e+002 +# -Range: 0-200 + +CoSO4:6H2O + CoSO4:6H2O = + 1.0000 Co++ + 1.0000 SO4-- + 6.0000 H2O + log_k -2.3512 + -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O +# Enthalpy of formation: -2683.87 kJ/mol + -analytic -2.5469e+002 -7.3092e-002 6.6767e+003 1.0172e+002 1.0426e+002 +# -Range: 0-300 + +CoSO4:H2O + CoSO4:H2O = + 1.0000 Co++ + 1.0000 H2O + 1.0000 SO4-- + log_k -1.2111 + -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O +# Enthalpy of formation: -287.032 kcal/mol + -analytic -1.0570e+001 -1.6196e-002 1.7180e+003 3.4000e+000 2.9178e+001 +# -Range: 0-200 + +CoSeO3 + CoSeO3 = + 1.0000 Co++ + 1.0000 SeO3-- + log_k -7.0800 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 +# Enthalpy of formation: 0 kcal/mol + +CoWO4 + CoWO4 = + 1.0000 Co++ + 1.0000 WO4-- + log_k -12.2779 + -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4 +# Enthalpy of formation: -274.256 kcal/mol + -analytic -3.7731e+001 -2.4719e-002 -1.0347e+003 1.4663e+001 -1.7558e+001 +# -Range: 0-200 + +Coesite + SiO2 = + 1.0000 SiO2 + log_k -3.1893 + -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite +# Enthalpy of formation: -216.614 kcal/mol + -analytic -9.7312e+000 9.1773e-003 4.2143e+003 -7.8065e-001 -7.4905e+005 +# -Range: 0-300 + +Coffinite + USiO4 +4.0000 H+ = + 1.0000 SiO2 + 1.0000 U++++ + 2.0000 H2O + log_k -8.0530 + -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite +# Enthalpy of formation: -1991.33 kJ/mol + -analytic 2.3126e+002 6.2389e-002 -4.6189e+003 -9.7976e+001 -7.8517e+001 +# -Range: 0-200 + +Colemanite + Ca2B6O11:5H2O +4.0000 H+ +2.0000 H2O = + 2.0000 Ca++ + 6.0000 B(OH)3 + log_k 21.5148 + -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite +# Enthalpy of formation: 0 kcal/mol + +Cordierite_anhyd + Mg2Al4Si5O18 +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 8.0000 H2O + log_k 52.3035 + -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd +# Enthalpy of formation: -2183.2 kcal/mol + -analytic 2.6562e+000 -2.3801e-002 3.5192e+004 -1.9911e+001 -1.0894e+006 +# -Range: 0-300 + +Cordierite_hydr + Mg2Al4Si5O18:H2O +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 9.0000 H2O + log_k 49.8235 + -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr +# Enthalpy of formation: -2255.68 kcal/mol + -analytic -1.2985e+002 -4.1335e-002 4.1566e+004 2.7892e+001 -1.4819e+006 +# -Range: 0-300 + +Corkite + PbFe3(PO4)(SO4)(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O + log_k -9.7951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite +# Enthalpy of formation: 0 kcal/mol + +Corundum + Al2O3 +6.0000 H+ = + 2.0000 Al+++ + 3.0000 H2O + log_k 18.3121 + -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum +# Enthalpy of formation: -400.5 kcal/mol + -analytic -1.4278e+002 -7.8519e-002 1.3776e+004 5.5881e+001 2.1501e+002 +# -Range: 0-300 + +Cotunnite + PbCl2 = + 1.0000 Pb++ + 2.0000 Cl- + log_k -4.8406 + -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite +# Enthalpy of formation: -359.383 kJ/mol + -analytic 1.9624e+001 -1.9161e-002 -3.4686e+003 -2.8806e+000 -5.8909e+001 +# -Range: 0-200 + +Covellite + CuS +1.0000 H+ = + 1.0000 Cu++ + 1.0000 HS- + log_k -22.8310 + -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite +# Enthalpy of formation: -12.5 kcal/mol + -analytic -1.6068e+002 -4.9040e-002 -1.4234e+003 6.3536e+001 -2.2164e+001 +# -Range: 0-300 + +Cr + Cr +3.0000 H+ +0.7500 O2 = + 1.0000 Cr+++ + 1.5000 H2O + log_k 98.6784 + -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr +# Enthalpy of formation: 0 kJ/mol + -analytic -2.2488e+001 -5.5886e-003 3.4288e+004 3.1585e+000 5.3503e+002 +# -Range: 0-300 + +CrCl3 + CrCl3 = + 1.0000 Cr+++ + 3.0000 Cl- + log_k 17.9728 + -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3 +# Enthalpy of formation: -556.5 kJ/mol + -analytic -2.6348e+002 -9.5339e-002 1.4785e+004 1.0517e+002 2.3079e+002 +# -Range: 0-300 + +CrF3 + CrF3 = + 1.0000 Cr+++ + 3.0000 F- + log_k -8.5713 + -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3 +# Enthalpy of formation: -277.008 kcal/mol + -analytic -3.2175e+002 -1.0279e-001 1.1394e+004 1.2348e+002 1.7789e+002 +# -Range: 0-300 + +CrF4 + CrF4 +2.0000 H2O = + 0.5000 Cr++ + 0.5000 CrO4-- + 4.0000 F- + 4.0000 H+ + log_k -12.3132 + -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4 +# Enthalpy of formation: -298 kcal/mol + -analytic 4.3136e+001 -4.3783e-002 -3.6809e+003 -1.2153e+001 -6.2521e+001 +# -Range: 0-200 + +CrI3 + CrI3 = + 1.0000 Cr+++ + 3.0000 I- + log_k 25.6112 + -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3 +# Enthalpy of formation: -49 kcal/mol + -analytic 4.9232e+000 -2.5164e-002 8.4026e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +CrO2 + CrO2 = + 0.5000 Cr++ + 0.5000 CrO4-- + log_k -19.1332 + -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 +# Enthalpy of formation: -143 kcal/mol + -analytic 2.7763e+000 -7.7698e-003 -5.2893e+003 -7.4970e-001 -8.9821e+001 +# -Range: 0-200 + +CrO3 + CrO3 +1.0000 H2O = + 1.0000 CrO4-- + 2.0000 H+ + log_k -3.5221 + -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3 +# Enthalpy of formation: -140.9 kcal/mol + -analytic -1.3262e+002 -6.1411e-002 2.2083e+003 5.6564e+001 3.4497e+001 +# -Range: 0-300 + +CrS + CrS +1.0000 H+ = + 1.0000 Cr++ + 1.0000 HS- + log_k -0.6304 + -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS +# Enthalpy of formation: -31.9 kcal/mol + -analytic -1.1134e+002 -3.5954e-002 3.8744e+003 4.3815e+001 6.0490e+001 +# -Range: 0-300 + +Cristobalite(alpha) + SiO2 = + 1.0000 SiO2 + log_k -3.4488 + -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha) +# Enthalpy of formation: -216.755 kcal/mol + -analytic -1.1936e+001 9.0520e-003 4.3701e+003 -1.1464e-001 -7.6568e+005 +# -Range: 0-300 + +Cristobalite(beta) + SiO2 = + 1.0000 SiO2 + log_k -3.0053 + -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta) +# Enthalpy of formation: -215.675 kcal/mol + -analytic -4.7414e+000 9.7567e-003 3.8831e+003 -2.5830e+000 -6.9636e+005 +# -Range: 0-300 + +Crocoite + PbCrO4 = + 1.0000 CrO4-- + 1.0000 Pb++ + log_k -12.7177 + -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite +# Enthalpy of formation: -222 kcal/mol + -analytic 3.0842e+001 -1.4430e-002 -5.0292e+003 -9.0525e+000 -8.5414e+001 +# -Range: 0-200 + +Cronstedtite-7A + Fe2Fe2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 Fe+++ + 7.0000 H2O + log_k 16.2603 + -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A +# Enthalpy of formation: -697.413 kcal/mol + -analytic -2.3783e+002 -7.1026e-002 1.7752e+004 8.7147e+001 2.7707e+002 +# -Range: 0-300 + +Cs + Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ + log_k 72.5987 + -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs +# Enthalpy of formation: 0 kJ/mol + -analytic -1.2875e+001 -7.3845e-003 2.1019e+004 6.9347e+000 3.2799e+002 +# -Range: 0-300 + +Cs2NaAmCl6 + Cs2NaAmCl6 = + 1.0000 Am+++ + 1.0000 Na+ + 2.0000 Cs+ + 6.0000 Cl- + log_k 11.7089 + -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6 +# Enthalpy of formation: -2315.8 kJ/mol + -analytic 5.1683e+001 -5.0340e-002 -2.3205e+003 -6.9536e+000 -3.9422e+001 +# -Range: 0-200 + +Cs2U2O7 + Cs2U2O7 +6.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2++ + 3.0000 H2O + log_k 31.0263 + -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7 +# Enthalpy of formation: -3220 kJ/mol + -analytic -5.1436e+001 -7.4096e-003 1.2524e+004 1.7827e+001 -1.2899e+005 +# -Range: 0-300 + +Cs2U4O12 + Cs2U4O12 +8.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2+ + 2.0000 UO2++ + 4.0000 H2O + log_k 18.9460 + -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 +# Enthalpy of formation: -5571.8 kJ/mol + -analytic -3.3411e+001 3.6196e-003 1.0508e+004 6.5823e+000 -2.3403e+004 +# -Range: 0-300 + +Cs2UO4 + Cs2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 Cs+ + 2.0000 H2O + log_k 35.8930 + -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 +# Enthalpy of formation: -1928 kJ/mol + -analytic -3.0950e+001 -3.5650e-003 1.0690e+004 1.2949e+001 1.6682e+002 +# -Range: 0-300 + +Cu + Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O + log_k 31.5118 + -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu +# Enthalpy of formation: 0 kcal/mol + -analytic -7.0719e+001 -2.0300e-002 1.2802e+004 2.6401e+001 1.9979e+002 +# -Range: 0-300 + +Cu3(PO4)2 + Cu3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ + log_k -12.2247 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Cu3(PO4)2:3H2O + Cu3(PO4)2:3H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ + 3.0000 H2O + log_k -10.4763 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O +# Enthalpy of formation: 0 kcal/mol + +CuCl2 + CuCl2 = + 1.0000 Cu++ + 2.0000 Cl- + log_k 3.7308 + -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2 +# Enthalpy of formation: -219.874 kJ/mol + -analytic -1.7803e+001 -2.4432e-002 1.5729e+003 9.5104e+000 2.6716e+001 +# -Range: 0-200 + +CuCr2O4 + CuCr2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 16.2174 + -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4 +# Enthalpy of formation: -307.331 kcal/mol + -analytic -1.8199e+002 -1.0254e-002 2.0123e+004 5.4062e+001 3.4178e+002 +# -Range: 0-200 + +CuF + CuF = + 1.0000 Cu+ + 1.0000 F- + log_k 7.0800 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF +# Enthalpy of formation: 0 kcal/mol + +CuF2 + CuF2 = + 1.0000 Cu++ + 2.0000 F- + log_k -0.6200 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 +# Enthalpy of formation: 0 kcal/mol + +CuF2:2H2O + CuF2:2H2O = + 1.0000 Cu++ + 2.0000 F- + 2.0000 H2O + log_k -4.5500 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O +# Enthalpy of formation: 0 kcal/mol + +CuSeO3 + CuSeO3 = + 1.0000 Cu++ + 1.0000 SeO3-- + log_k -7.6767 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 +# Enthalpy of formation: 0 kcal/mol + +Cuprite + Cu2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Cu+ + log_k -1.9031 + -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite +# Enthalpy of formation: -40.83 kcal/mol + -analytic -8.6240e+001 -1.1445e-002 1.7851e+003 3.3041e+001 2.7880e+001 +# -Range: 0-300 + +Daphnite-14A + Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O + log_k 52.2821 + -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A +# Enthalpy of formation: -1693.04 kcal/mol + -analytic -1.5261e+002 -6.1392e-002 2.8283e+004 5.1788e+001 4.4137e+002 +# -Range: 0-300 + +Daphnite-7A + Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O + log_k 55.6554 + -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A +# Enthalpy of formation: -1689.51 kcal/mol + -analytic -1.6430e+002 -6.3160e-002 2.9499e+004 5.6442e+001 4.6035e+002 +# -Range: 0-300 + +Dawsonite + NaAlCO3(OH)2 +3.0000 H+ = + 1.0000 Al+++ + 1.0000 HCO3- + 1.0000 Na+ + 2.0000 H2O + log_k 4.3464 + -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite +# Enthalpy of formation: -1963.96 kJ/mol + -analytic -1.1393e+002 -2.3487e-002 7.1758e+003 4.0900e+001 1.2189e+002 +# -Range: 0-200 + +Delafossite + CuFeO2 +4.0000 H+ = + 1.0000 Cu+ + 1.0000 Fe+++ + 2.0000 H2O + log_k -6.4172 + -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite +# Enthalpy of formation: -126.904 kcal/mol + -analytic -1.5275e+002 -3.5478e-002 5.1404e+003 5.6437e+001 8.0255e+001 +# -Range: 0-300 + +Diaspore + AlHO2 +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O + log_k 7.1603 + -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore +# Enthalpy of formation: -238.924 kcal/mol + -analytic -1.2618e+002 -3.1671e-002 8.8737e+003 4.5669e+001 1.3850e+002 +# -Range: 0-300 + +Dicalcium_silicate + Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O + log_k 37.1725 + -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate +# Enthalpy of formation: -2317.9 kJ/mol + -analytic -5.9723e+001 -1.3682e-002 1.5461e+004 2.1547e+001 -3.7732e+005 +# -Range: 0-300 + +Diopside + CaMgSi2O6 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 H2O + 2.0000 SiO2 + log_k 20.9643 + -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside +# Enthalpy of formation: -765.378 kcal/mol + -analytic 7.1240e+001 1.5514e-002 8.1437e+003 -3.0672e+001 -5.6880e+005 +# -Range: 0-300 + +Dioptase + CuSiO2(OH)2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 2.0000 H2O + log_k 6.0773 + -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase +# Enthalpy of formation: -1358.47 kJ/mol + -analytic 2.3913e+002 6.2669e-002 -5.4030e+003 -9.4420e+001 -9.1834e+001 +# -Range: 0-200 + +Dolomite + CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite +# Enthalpy of formation: -556.631 kcal/mol + -analytic -3.1782e+002 -9.8179e-002 1.0845e+004 1.2657e+002 1.6932e+002 +# -Range: 0-300 + +Dolomite-dis + CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- + log_k 4.0579 + -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis +# Enthalpy of formation: -553.704 kcal/mol + -analytic -3.1706e+002 -9.7886e-002 1.1442e+004 1.2604e+002 1.7864e+002 +# -Range: 0-300 + +Dolomite-ord + CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord +# Enthalpy of formation: -556.631 kcal/mol + -analytic -3.1654e+002 -9.7902e-002 1.0805e+004 1.2607e+002 1.6870e+002 +# -Range: 0-300 + +Downeyite + SeO2 +1.0000 H2O = + 1.0000 SeO3-- + 2.0000 H+ + log_k -6.7503 + -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite +# Enthalpy of formation: -53.8 kcal/mol + -analytic -1.2868e+002 -6.1183e-002 1.5802e+003 5.4490e+001 2.4696e+001 +# -Range: 0-300 + +Dy + Dy +3.0000 H+ +0.7500 O2 = + 1.0000 Dy+++ + 1.5000 H2O + log_k 180.8306 + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy +# Enthalpy of formation: 0 kJ/mol + -analytic -6.8317e+001 -2.8321e-002 5.8927e+004 2.4211e+001 9.1953e+002 +# -Range: 0-300 + +Dy(OH)3 + Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O + log_k 15.8852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Dy(OH)3(am) + Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O + log_k 17.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Dy2(CO3)3 + Dy2(CO3)3 +3.0000 H+ = + 2.0000 Dy+++ + 3.0000 HCO3- + log_k -3.0136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Dy2O3 + Dy2O3 +6.0000 H+ = + 2.0000 Dy+++ + 3.0000 H2O + log_k 47.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 +# Enthalpy of formation: 0 kcal/mol + +DyF3:.5H2O + DyF3:.5H2O = + 0.5000 H2O + 1.0000 Dy+++ + 3.0000 F- + log_k -16.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +DyPO4:10H2O + DyPO4:10H2O +1.0000 H+ = + 1.0000 Dy+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Enstatite + MgSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SiO2 + log_k 11.3269 + -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite +# Enthalpy of formation: -369.686 kcal/mol + -analytic -4.9278e+001 -3.2832e-003 9.5205e+003 1.4437e+001 -5.4324e+005 +# -Range: 0-300 + +Epidote + Ca2FeAl2Si3O12OH +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O + log_k 32.9296 + -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote +# Enthalpy of formation: -1543.99 kcal/mol + -analytic -2.6187e+001 -3.6436e-002 1.9351e+004 3.3671e+000 -3.0319e+005 +# -Range: 0-300 + +Epidote-ord + FeCa2Al2(OH)(SiO4)3 +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O + log_k 32.9296 + -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord +# Enthalpy of formation: -1544.02 kcal/mol + -analytic 1.9379e+001 -3.2870e-002 1.5692e+004 -1.1901e+001 2.4485e+002 +# -Range: 0-300 + +Epsomite + MgSO4:7H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 7.0000 H2O + log_k -1.9623 + -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite +# Enthalpy of formation: 0 kcal/mol + +Er + Er +3.0000 H+ +0.7500 O2 = + 1.0000 Er+++ + 1.5000 H2O + log_k 181.7102 + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er +# Enthalpy of formation: 0 kJ/mol + -analytic -1.4459e+002 -3.8221e-002 6.4073e+004 5.1047e+001 -3.1503e+005 +# -Range: 0-300 + +Er(OH)3 + Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O + log_k 14.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Er(OH)3(am) + Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Er2(CO3)3 + Er2(CO3)3 +3.0000 H+ = + 2.0000 Er+++ + 3.0000 HCO3- + log_k -2.6136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Er2O3 + Er2O3 +6.0000 H+ = + 2.0000 Er+++ + 3.0000 H2O + log_k 42.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 +# Enthalpy of formation: 0 kcal/mol + +ErF3:.5H2O + ErF3:.5H2O = + 0.5000 H2O + 1.0000 Er+++ + 3.0000 F- + log_k -16.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +ErPO4:10H2O + ErPO4:10H2O +1.0000 H+ = + 1.0000 Er+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Erythrite + Co3(AsO4)2:8H2O +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ + 8.0000 H2O + log_k 6.3930 + -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite +# Enthalpy of formation: 0 kcal/mol + +Eskolaite + Cr2O3 +2.0000 H2O +1.5000 O2 = + 2.0000 CrO4-- + 4.0000 H+ + log_k -9.1306 + -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite +# Enthalpy of formation: -1139.74 kJ/mol + -analytic -2.0411e+002 -1.2809e-001 2.2197e+003 9.1186e+001 3.4697e+001 +# -Range: 0-300 + +Ettringite + Ca6Al2(SO4)3(OH)12:26H2O +12.0000 H+ = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 Ca++ + 38.0000 H2O + log_k 62.5362 + -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite +# Enthalpy of formation: -4193 kcal/mol + -analytic -1.0576e+003 -1.1585e-001 5.9580e+004 3.8585e+002 1.0121e+003 +# -Range: 0-200 + +Eu + Eu +3.0000 H+ +0.7500 O2 = + 1.0000 Eu+++ + 1.5000 H2O + log_k 165.1443 + -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5749e+001 -2.8921e-002 5.4018e+004 2.3561e+001 8.4292e+002 +# -Range: 0-300 + +Eu(IO3)3:2H2O + Eu(IO3)3:2H2O = + 1.0000 Eu+++ + 2.0000 H2O + 3.0000 IO3- + log_k -11.6999 + -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O +# Enthalpy of formation: -1861.99 kJ/mol + -analytic -3.4616e+001 -1.9914e-002 -1.1966e+003 1.3276e+001 -2.0308e+001 +# -Range: 0-200 + +Eu(NO3)3:6H2O + Eu(NO3)3:6H2O = + 1.0000 Eu+++ + 3.0000 NO3- + 6.0000 H2O + log_k 1.3082 + -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O +# Enthalpy of formation: -2956.11 kJ/mol + -analytic -1.3205e+002 -2.0427e-002 3.9623e+003 5.0976e+001 6.7332e+001 +# -Range: 0-200 + +Eu(OH)2.5Cl.5 + Eu(OH)2.5Cl.5 +2.5000 H+ = + 0.5000 Cl- + 1.0000 Eu+++ + 2.5000 H2O + log_k 12.5546 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5 +# Enthalpy of formation: 0 kcal/mol + +Eu(OH)2Cl + Eu(OH)2Cl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 2.0000 H2O + log_k 8.7974 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl +# Enthalpy of formation: 0 kcal/mol + +Eu(OH)3 + Eu(OH)3 +3.0000 H+ = + 1.0000 Eu+++ + 3.0000 H2O + log_k 15.3482 + -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3 +# Enthalpy of formation: -1336.04 kJ/mol + -analytic -6.3077e+001 -6.1421e-003 8.7323e+003 2.0595e+001 1.4831e+002 +# -Range: 0-200 + +Eu2(CO3)3:3H2O + Eu2(CO3)3:3H2O +3.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + 3.0000 HCO3- + log_k -5.8707 + -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O +# Enthalpy of formation: -4000.65 kJ/mol + -analytic -1.4134e+002 -4.0240e-002 9.5883e+003 4.6591e+001 1.6287e+002 +# -Range: 0-200 + +Eu2(SO4)3:8H2O + Eu2(SO4)3:8H2O = + 2.0000 Eu+++ + 3.0000 SO4-- + 8.0000 H2O + log_k -10.8524 + -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O +# Enthalpy of formation: -6139.77 kJ/mol + -analytic -5.6582e+001 -3.8846e-002 3.3821e+003 1.8561e+001 5.7452e+001 +# -Range: 0-200 + +Eu2O3(cubic) + Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + log_k 51.7818 + -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic) +# Enthalpy of formation: -1661.96 kJ/mol + -analytic -5.3469e+001 -1.2554e-002 2.1925e+004 1.4324e+001 3.7233e+002 +# -Range: 0-200 + +Eu2O3(monoclinic) + Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + log_k 53.3936 + -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic) +# Enthalpy of formation: -1650.88 kJ/mol + -analytic -5.4022e+001 -1.2627e-002 2.2508e+004 1.4416e+001 3.8224e+002 +# -Range: 0-200 + +Eu3O4 + Eu3O4 +8.0000 H+ = + 1.0000 Eu++ + 2.0000 Eu+++ + 4.0000 H2O + log_k 87.0369 + -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4 +# Enthalpy of formation: -2270.56 kJ/mol + -analytic -1.1829e+002 -2.0354e-002 3.4981e+004 3.8007e+001 5.9407e+002 +# -Range: 0-200 + +EuBr3 + EuBr3 = + 1.0000 Eu+++ + 3.0000 Br- + log_k 29.8934 + -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3 +# Enthalpy of formation: -752.769 kJ/mol + -analytic 6.0207e+001 -2.5234e-002 6.6823e+003 -1.8276e+001 1.1345e+002 +# -Range: 0-200 + +EuCl2 + EuCl2 = + 1.0000 Eu++ + 2.0000 Cl- + log_k 5.9230 + -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 +# Enthalpy of formation: -822.5 kJ/mol + -analytic -2.5741e+001 -2.4956e-002 1.5713e+003 1.3670e+001 2.6691e+001 +# -Range: 0-200 + +EuCl3 + EuCl3 = + 1.0000 Eu+++ + 3.0000 Cl- + log_k 19.7149 + -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3 +# Enthalpy of formation: -935.803 kJ/mol + -analytic 3.2865e+001 -3.1877e-002 4.9792e+003 -8.2294e+000 8.4542e+001 +# -Range: 0-200 + +EuCl3:6H2O + EuCl3:6H2O = + 1.0000 Eu+++ + 3.0000 Cl- + 6.0000 H2O + log_k 4.9090 + -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O +# Enthalpy of formation: -2781.66 kJ/mol + -analytic -1.0987e+002 -2.9851e-002 4.9991e+003 4.3198e+001 8.4930e+001 +# -Range: 0-200 + +EuF3:0.5H2O + EuF3:0.5H2O = + 0.5000 H2O + 1.0000 Eu+++ + 3.0000 F- + log_k -16.4847 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O +# Enthalpy of formation: 0 kcal/mol + +EuO + EuO +2.0000 H+ = + 1.0000 Eu++ + 1.0000 H2O + log_k 37.4800 + -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO +# Enthalpy of formation: -592.245 kJ/mol + -analytic -8.9517e+001 -1.7523e-002 1.4385e+004 3.3933e+001 2.2449e+002 +# -Range: 0-300 + +EuOCl + EuOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 1.0000 H2O + log_k 15.6683 + -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl +# Enthalpy of formation: -911.17 kJ/mol + -analytic -7.7446e+000 -1.4960e-002 6.6242e+003 2.2813e+000 1.1249e+002 +# -Range: 0-200 + +EuOHCO3 + EuOHCO3 +2.0000 H+ = + 1.0000 Eu+++ + 1.0000 H2O + 1.0000 HCO3- + log_k 2.5239 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 +# Enthalpy of formation: 0 kcal/mol + +EuPO4:10H2O + EuPO4:10H2O +1.0000 H+ = + 1.0000 Eu+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -12.0782 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +EuS + EuS +1.0000 H+ = + 1.0000 Eu++ + 1.0000 HS- + log_k 14.9068 + -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS +# Enthalpy of formation: -447.302 kJ/mol + -analytic -4.1026e+001 -1.5582e-002 5.7842e+003 1.6639e+001 9.8238e+001 +# -Range: 0-200 + +EuSO4 + EuSO4 = + 1.0000 Eu++ + 1.0000 SO4-- + log_k -8.8449 + -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4 +# Enthalpy of formation: -1471.08 kJ/mol + -analytic 3.0262e-001 -1.7571e-002 -3.0392e+003 2.5356e+000 -5.1610e+001 +# -Range: 0-200 + +Eucryptite + LiAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 1.0000 SiO2 + 2.0000 H2O + log_k 13.6106 + -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite +# Enthalpy of formation: -2124.41 kJ/mol + -analytic -2.2213e+000 -8.2498e-003 6.4838e+003 -1.4183e+000 1.0117e+002 +# -Range: 0-300 + +Fayalite + Fe2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 H2O + log_k 19.1113 + -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite +# Enthalpy of formation: -354.119 kcal/mol + -analytic 1.3853e+001 -3.5501e-003 7.1496e+003 -6.8710e+000 -6.3310e+004 +# -Range: 0-300 + +Fe + Fe +2.0000 H+ +0.5000 O2 = + 1.0000 Fe++ + 1.0000 H2O + log_k 59.0325 + -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe +# Enthalpy of formation: 0 kcal/mol + -analytic -6.2882e+001 -2.0379e-002 2.0690e+004 2.3673e+001 3.2287e+002 +# -Range: 0-300 + +Fe(OH)2 + Fe(OH)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 H2O + log_k 13.9045 + -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2 +# Enthalpy of formation: -568.525 kJ/mol + -analytic -8.6666e+001 -1.8440e-002 7.5723e+003 3.2597e+001 1.1818e+002 +# -Range: 0-300 + +Fe(OH)3 + Fe(OH)3 +3.0000 H+ = + 1.0000 Fe+++ + 3.0000 H2O + log_k 5.6556 + -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3 +# Enthalpy of formation: -823.013 kJ/mol + -analytic -1.3316e+002 -3.1284e-002 7.9753e+003 4.9052e+001 1.2449e+002 +# -Range: 0-300 + +Fe2(SO4)3 + Fe2(SO4)3 = + 2.0000 Fe+++ + 3.0000 SO4-- + log_k 3.2058 + -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3 +# Enthalpy of formation: -2577.16 kJ/mol + -analytic -5.8649e+002 -2.3718e-001 2.2736e+004 2.3601e+002 3.5495e+002 +# -Range: 0-300 + +FeF2 + FeF2 = + 1.0000 Fe++ + 2.0000 F- + log_k -2.3817 + -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2 +# Enthalpy of formation: -711.26 kJ/mol + -analytic -2.5687e+002 -8.4091e-002 8.4262e+003 1.0154e+002 1.3156e+002 +# -Range: 0-300 + +FeF3 + FeF3 = + 1.0000 Fe+++ + 3.0000 F- + log_k -19.2388 + -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3 +# Enthalpy of formation: -249 kcal/mol + -analytic -1.6215e+001 -3.7450e-002 -1.8926e+003 5.8485e+000 -3.2134e+001 +# -Range: 0-200 + +FeO + FeO +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O + log_k 13.5318 + -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO +# Enthalpy of formation: -65.02 kcal/mol + -analytic -7.8750e+001 -1.8268e-002 7.6852e+003 2.9074e+001 1.1994e+002 +# -Range: 0-300 + +FeSO4 + FeSO4 = + 1.0000 Fe++ + 1.0000 SO4-- + log_k 2.6565 + -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4 +# Enthalpy of formation: -928.771 kJ/mol + -analytic -2.0794e+002 -7.6891e-002 7.8705e+003 8.3685e+001 1.2287e+002 +# -Range: 0-300 + +FeV2O4 + FeV2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 V+++ + 4.0000 H2O + log_k 280.5528 + -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4 +# Enthalpy of formation: -5.8 kcal/mol + -analytic -1.6736e+002 -1.9398e-002 9.5736e+004 5.3582e+001 1.6258e+003 +# -Range: 0-200 + +Ferrite-Ca + CaFe2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 21.5217 + -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca +# Enthalpy of formation: -363.494 kcal/mol + -analytic -2.8472e+002 -7.5870e-002 2.0688e+004 1.0485e+002 3.2289e+002 +# -Range: 0-300 + +Ferrite-Cu + CuFe2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 10.3160 + -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu +# Enthalpy of formation: -965.178 kJ/mol + -analytic -3.1271e+002 -7.9976e-002 1.8818e+004 1.1466e+002 2.9374e+002 +# -Range: 0-300 + +Ferrite-Dicalcium + Ca2Fe2O5 +10.0000 H+ = + 2.0000 Ca++ + 2.0000 Fe+++ + 5.0000 H2O + log_k 56.8331 + -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium +# Enthalpy of formation: -2139.26 kJ/mol + -analytic -3.6277e+002 -9.5015e-002 3.3898e+004 1.3506e+002 5.2906e+002 +# -Range: 0-300 + +Ferrite-Mg + MgFe2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 21.0551 + -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg +# Enthalpy of formation: -1428.42 kJ/mol + -analytic -2.8297e+002 -7.4820e-002 2.1333e+004 1.0295e+002 3.3296e+002 +# -Range: 0-300 + +Ferrite-Zn + ZnFe2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 11.7342 + -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn +# Enthalpy of formation: -1169.29 kJ/mol + -analytic -2.9809e+002 -7.7263e-002 1.9067e+004 1.0866e+002 2.9761e+002 +# -Range: 0-300 + +Ferroselite + FeSe2 +0.5000 H2O = + 0.2500 O2 + 1.0000 Fe+++ + 1.0000 H+ + 2.0000 Se-- + log_k -80.7998 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite +# Enthalpy of formation: -25 kcal/mol + -analytic -7.2971e+001 -2.4992e-002 -1.6246e+004 2.1860e+001 -2.5348e+002 +# -Range: 0-300 + +Ferrosilite + FeSiO3 +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O + 1.0000 SiO2 + log_k 7.4471 + -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite +# Enthalpy of formation: -285.658 kcal/mol + -analytic 9.0041e+000 3.7917e-003 5.1625e+003 -6.3009e+000 -3.9565e+005 +# -Range: 0-300 + +Fluorapatite + Ca5(PO4)3F +3.0000 H+ = + 1.0000 F- + 3.0000 HPO4-- + 5.0000 Ca++ + log_k -24.9940 + -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite +# Enthalpy of formation: -6836.12 kJ/mol + -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002 +# -Range: 0-300 + +Fluorite + CaF2 = + 1.0000 Ca++ + 2.0000 F- + log_k -10.0370 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite +# Enthalpy of formation: -293 kcal/mol + -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001 +# -Range: 0-300 + +Forsterite + Mg2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mg++ + log_k 27.8626 + -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite +# Enthalpy of formation: -520 kcal/mol + -analytic -7.6195e+001 -1.4013e-002 1.4763e+004 2.5090e+001 -3.0379e+005 +# -Range: 0-300 + +Foshagite + Ca4Si3O9(OH)2:0.5H2O +8.0000 H+ = + 3.0000 SiO2 + 4.0000 Ca++ + 5.5000 H2O + log_k 65.9210 + -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite +# Enthalpy of formation: -1438.27 kcal/mol + -analytic 2.9983e+001 5.5272e-003 2.3427e+004 -1.3879e+001 -8.9461e+005 +# -Range: 0-300 + +Frankdicksonite + BaF2 = + 1.0000 Ba++ + 2.0000 F- + log_k -5.7600 + -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite +# Enthalpy of formation: 0 kcal/mol + +Freboldite + CoSe = + 1.0000 Co++ + 1.0000 Se-- + log_k -24.3358 + -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite +# Enthalpy of formation: -15.295 kcal/mol + -analytic -1.3763e+001 -1.6924e-003 -3.6938e+003 9.3574e-001 -6.2723e+001 +# -Range: 0-200 + +Ga + Ga +3.0000 H+ +0.7500 O2 = + 1.0000 Ga+++ + 1.5000 H2O + log_k 92.3567 + -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga +# Enthalpy of formation: 0 kJ/mol + -analytic -1.3027e+002 -3.9539e-002 3.6027e+004 4.6280e+001 -8.5461e+004 +# -Range: 0-300 + +Galena + PbS +1.0000 H+ = + 1.0000 HS- + 1.0000 Pb++ + log_k -14.8544 + -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena +# Enthalpy of formation: -23.5 kcal/mol + -analytic -1.2124e+002 -4.3477e-002 -1.6463e+003 5.0454e+001 -2.5654e+001 +# -Range: 0-300 + +Gaylussite + CaNa2(CO3)2:5H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 HCO3- + 2.0000 Na+ + 5.0000 H2O + log_k 11.1641 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite +# Enthalpy of formation: 0 kcal/mol + +Gd + Gd +3.0000 H+ +0.7500 O2 = + 1.0000 Gd+++ + 1.5000 H2O + log_k 180.7573 + -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd +# Enthalpy of formation: 0 kJ/mol + -analytic -3.3949e+002 -6.5698e-002 7.4278e+004 1.2189e+002 -9.7055e+005 +# -Range: 0-300 + +Gd(OH)3 + Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O + log_k 15.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Gd(OH)3(am) + Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O + log_k 17.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Gd2(CO3)3 + Gd2(CO3)3 +3.0000 H+ = + 2.0000 Gd+++ + 3.0000 HCO3- + log_k -3.7136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Gd2O3 + Gd2O3 +6.0000 H+ = + 2.0000 Gd+++ + 3.0000 H2O + log_k 53.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 +# Enthalpy of formation: 0 kcal/mol + +GdF3:.5H2O + GdF3:.5H2O = + 0.5000 H2O + 1.0000 Gd+++ + 3.0000 F- + log_k -16.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +GdPO4:10H2O + GdPO4:10H2O +1.0000 H+ = + 1.0000 Gd+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Gehlenite + Ca2Al2SiO7 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Ca++ + 5.0000 H2O + log_k 56.2997 + -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite +# Enthalpy of formation: -951.225 kcal/mol + -analytic -2.1784e+002 -6.7200e-002 2.9779e+004 7.8488e+001 4.6473e+002 +# -Range: 0-300 + +Gibbsite + Al(OH)3 +3.0000 H+ = + 1.0000 Al+++ + 3.0000 H2O + log_k 7.7560 + -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite +# Enthalpy of formation: -309.065 kcal/mol + -analytic -1.1403e+002 -3.6453e-002 7.7236e+003 4.3134e+001 1.2055e+002 +# -Range: 0-300 + +Gismondine + Ca2Al4Si4O16:9H2O +16.0000 H+ = + 2.0000 Ca++ + 4.0000 Al+++ + 4.0000 SiO2 + 17.0000 H2O + log_k 41.7170 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine +# Enthalpy of formation: 0 kcal/mol + +Glauberite + Na2Ca(SO4)2 = + 1.0000 Ca++ + 2.0000 Na+ + 2.0000 SO4-- + log_k -5.4690 + -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite +# Enthalpy of formation: 0 kcal/mol + +Goethite + FeOOH +3.0000 H+ = + 1.0000 Fe+++ + 2.0000 H2O + log_k 0.5345 + -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite +# Enthalpy of formation: -559.328 kJ/mol + -analytic -6.0331e+001 -1.0847e-002 4.7759e+003 1.9429e+001 8.1122e+001 +# -Range: 0-200 + +Greenalite + Fe3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Fe++ + 5.0000 H2O + log_k 22.6701 + -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite +# Enthalpy of formation: -787.778 kcal/mol + -analytic -1.4187e+001 -3.8377e-003 1.1710e+004 1.6442e+000 -4.8290e+005 +# -Range: 0-300 + +Grossular + Ca3Al2(SiO4)3 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O + log_k 51.9228 + -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular +# Enthalpy of formation: -1582.74 kcal/mol + -analytic 2.9389e+001 -2.2478e-002 2.0323e+004 -1.4624e+001 -2.5674e+005 +# -Range: 0-300 + +Gypsum + CaSO4:2H2O = + 1.0000 Ca++ + 1.0000 SO4-- + 2.0000 H2O + log_k -4.4823 + -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum +# Enthalpy of formation: -2022.69 kJ/mol + -analytic -2.4417e+002 -8.3329e-002 5.5958e+003 9.9301e+001 8.7389e+001 +# -Range: 0-300 + +Gyrolite + Ca2Si3O7(OH)2:1.5H2O +4.0000 H+ = + 2.0000 Ca++ + 3.0000 SiO2 + 4.5000 H2O + log_k 22.9099 + -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite +# Enthalpy of formation: -1176.55 kcal/mol + -analytic -2.4416e+001 1.4646e-002 1.6181e+004 2.3723e+000 -1.5369e+006 +# -Range: 0-300 + +HTcO4 + HTcO4 = + 1.0000 H+ + 1.0000 TcO4- + log_k 5.9566 + -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4 +# Enthalpy of formation: -703.945 kJ/mol + -analytic 3.0005e+001 7.6416e-003 -5.3546e+001 -1.0568e+001 -9.1953e-001 +# -Range: 0-200 + +Haiweeite + Ca(UO2)2(Si2O5)3:5H2O +6.0000 H+ = + 1.0000 Ca++ + 2.0000 UO2++ + 6.0000 SiO2 + 8.0000 H2O + log_k -7.0413 + -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite +# Enthalpy of formation: 0 kcal/mol + +Halite + NaCl = + 1.0000 Cl- + 1.0000 Na+ + log_k 1.5855 + -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite +# Enthalpy of formation: -98.26 kcal/mol + -analytic -1.0163e+002 -3.4761e-002 2.2796e+003 4.2802e+001 3.5602e+001 +# -Range: 0-300 + +Hatrurite + Ca3SiO5 +6.0000 H+ = + 1.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O + log_k 73.4056 + -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite +# Enthalpy of formation: -700.234 kcal/mol + -analytic -4.5448e+001 -1.9998e-002 2.3800e+004 1.8494e+001 -7.3385e+004 +# -Range: 0-300 + +Hausmannite + Mn3O4 +8.0000 H+ = + 1.0000 Mn++ + 2.0000 Mn+++ + 4.0000 H2O + log_k 10.1598 + -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite +# Enthalpy of formation: -1387.83 kJ/mol + -analytic -2.0600e+002 -2.2214e-002 2.0160e+004 6.2700e+001 3.1464e+002 +# -Range: 0-300 + +Heazlewoodite + Ni3S2 +4.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 HS- + 3.0000 Ni++ + log_k 28.2477 + -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite +# Enthalpy of formation: -203.012 kJ/mol + -analytic -3.5439e+002 -1.1740e-001 2.1811e+004 1.3919e+002 3.4044e+002 +# -Range: 0-300 + +Hedenbergite + CaFe(SiO3)2 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Fe++ + 2.0000 H2O + 2.0000 SiO2 + log_k 19.6060 + -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite +# Enthalpy of formation: -678.276 kcal/mol + -analytic -1.9473e+001 1.5288e-003 1.2910e+004 2.1729e+000 -9.0058e+005 +# -Range: 0-300 + +Hematite + Fe2O3 +6.0000 H+ = + 2.0000 Fe+++ + 3.0000 H2O + log_k 0.1086 + -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite +# Enthalpy of formation: -197.72 kcal/mol + -analytic -2.2015e+002 -6.0290e-002 1.1812e+004 8.0253e+001 1.8438e+002 +# -Range: 0-300 + +Hercynite + FeAl2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Al+++ + 4.0000 H2O + log_k 28.8484 + -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite +# Enthalpy of formation: -1966.45 kJ/mol + -analytic -3.1848e+002 -7.9501e-002 2.5892e+004 1.1483e+002 4.0412e+002 +# -Range: 0-300 + +Herzenbergite + SnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sn++ + log_k -15.5786 + -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite +# Enthalpy of formation: -25.464 kcal/mol + -analytic -1.3576e+002 -4.6594e-002 -1.1572e+003 5.5740e+001 -1.8018e+001 +# -Range: 0-300 + +Heulandite +# Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O + Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O + log_k 3.3506 + -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite +# Enthalpy of formation: -10594.5 kJ/mol + -analytic -1.8364e+001 2.7879e-002 2.8426e+004 -1.7427e+001 -3.4723e+006 +# -Range: 0-300 + +Hexahydrite + MgSO4:6H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 6.0000 H2O + log_k -1.7268 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite +# Enthalpy of formation: 0 kcal/mol + +Hf(s) + Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O + log_k 189.9795 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf +# Enthalpy of formation: -0.003 kJ/mol + +HfB2 + HfB2 +2.7500 H+ +2.2500 H2O = + 0.7500 B(OH)3 + 1.0000 Hf++++ + 1.2500 BH4- + log_k 55.7691 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2 +# Enthalpy of formation: -78.6 kJ/mol + +HfBr2 + HfBr2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Br- + log_k 114.9446 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 +# Enthalpy of formation: -98 kJ/mol + +HfBr4 + HfBr4 = + 1.0000 Hf++++ + 4.0000 Br- + log_k 48.2921 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4 +# Enthalpy of formation: -183.1 kJ/mol + +HfC + HfC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Hf++++ + log_k 215.0827 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfC +# Enthalpy of formation: -54 kJ/mol + +HfCl2 + HfCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Cl- + log_k 109.1624 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 +# Enthalpy of formation: -125 kJ/mol + +HfCl4 + HfCl4 = + 1.0000 Hf++++ + 4.0000 Cl- + log_k 38.0919 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4 +# Enthalpy of formation: -236.7 kJ/mol + +HfF2 + HfF2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 F- + log_k 81.7647 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 +# Enthalpy of formation: -235 kJ/mol + +HfF4 + HfF4 = + 1.0000 Hf++++ + 4.0000 F- + log_k -19.2307 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4 +# Enthalpy of formation: -461.4 kJ/mol + +HfI2 + HfI2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 I- + log_k 117.4971 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 +# Enthalpy of formation: -65 kJ/mol + +HfI4 + HfI4 = + 1.0000 Hf++++ + 4.0000 I- + log_k 54.1798 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4 +# Enthalpy of formation: -118 kJ/mol + +HfN + HfN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Hf++++ + 1.0000 NH3 + log_k 69.4646 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfN +# Enthalpy of formation: -89.3 kJ/mol + +HfO2 + HfO2 +4.0000 H+ = + 1.0000 Hf++++ + 2.0000 H2O + log_k 1.1829 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2 +# Enthalpy of formation: -267.1 kJ/mol + +HfS2 + HfS2 +2.0000 H+ = + 1.0000 Hf++++ + 2.0000 HS- + log_k -1.5845 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 +# Enthalpy of formation: -140 kJ/mol + +HfS3 + HfS3 +1.0000 H+ = + 1.0000 HS- + 1.0000 Hf++++ + 1.0000 S2-- + log_k -18.9936 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 +# Enthalpy of formation: -149 kJ/mol + +Hg2SO4 + Hg2SO4 = + 1.0000 Hg2++ + 1.0000 SO4-- + log_k -6.1170 + -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 +# Enthalpy of formation: -743.09 kJ/mol + -analytic -3.2342e+001 -1.9881e-002 1.6292e+003 1.0781e+001 2.7677e+001 +# -Range: 0-200 + +Hg2SeO3 + Hg2SeO3 = + 1.0000 Hg2++ + 1.0000 SeO3-- + log_k -14.2132 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 +# Enthalpy of formation: 0 kcal/mol + +HgSeO3 + HgSeO3 = + 1.0000 Hg++ + 1.0000 SeO3-- + log_k -13.8957 + -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3 +# Enthalpy of formation: 0 kcal/mol + +Hillebrandite + Ca2SiO3(OH)2:0.17H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 3.1700 H2O + log_k 36.8190 + -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite +# Enthalpy of formation: -637.404 kcal/mol + -analytic -1.9360e+001 -7.5176e-003 1.1947e+004 8.0558e+000 -1.4504e+005 +# -Range: 0-300 + +Hinsdalite + Al3PPbSO8(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O + log_k 9.8218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite +# Enthalpy of formation: 0 kcal/mol + +Ho + Ho +3.0000 H+ +0.7500 O2 = + 1.0000 Ho+++ + 1.5000 H2O + log_k 182.8097 + -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5903e+001 -2.8190e-002 5.9370e+004 2.3421e+001 9.2643e+002 +# -Range: 0-300 + +Ho(OH)3 + Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O + log_k 15.3852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Ho(OH)3(am) + Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O + log_k 17.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Ho2(CO3)3 + Ho2(CO3)3 +3.0000 H+ = + 2.0000 Ho+++ + 3.0000 HCO3- + log_k -2.8136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Ho2O3 + Ho2O3 +6.0000 H+ = + 2.0000 Ho+++ + 3.0000 H2O + log_k 47.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 +# Enthalpy of formation: 0 kcal/mol + +HoF3:.5H2O + HoF3:.5H2O = + 0.5000 H2O + 1.0000 Ho+++ + 3.0000 F- + log_k -16.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +HoPO4:10H2O + HoPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Ho+++ + 10.0000 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Hopeite + Zn3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Zn++ + 4.0000 H2O + log_k -10.6563 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite +# Enthalpy of formation: 0 kcal/mol + +Huntite + CaMg3(CO3)4 +4.0000 H+ = + 1.0000 Ca++ + 3.0000 Mg++ + 4.0000 HCO3- + log_k 10.3010 + -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite +# Enthalpy of formation: -1082.6 kcal/mol + -analytic -6.5000e+002 -1.9671e-001 2.4815e+004 2.5688e+002 3.8740e+002 +# -Range: 0-300 + +Hydroboracite + MgCaB6O11:6H2O +4.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 Mg++ + 6.0000 B(OH)3 + log_k 20.3631 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite +# Enthalpy of formation: 0 kcal/mol + +Hydrocerussite + Pb3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Pb++ + log_k 1.8477 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite +# Enthalpy of formation: 0 kcal/mol + +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O +6.0000 H+ = + 4.0000 HCO3- + 5.0000 Mg++ + 6.0000 H2O + log_k 30.8539 + -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite +# Enthalpy of formation: -1557.09 kcal/mol + -analytic -7.9288e+002 -2.1448e-001 3.6749e+004 3.0888e+002 5.7367e+002 +# -Range: 0-300 + +Hydrophilite + CaCl2 = + 1.0000 Ca++ + 2.0000 Cl- + log_k 11.7916 + -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite +# Enthalpy of formation: -795.788 kJ/mol + -analytic -2.2278e+002 -8.1414e-002 9.0298e+003 9.2349e+001 1.4097e+002 +# -Range: 0-300 + +Hydroxylapatite + Ca5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Ca++ + log_k -3.0746 + -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite +# Enthalpy of formation: -6685.52 kJ/mol + -analytic -8.5221e+002 -2.9430e-001 2.8125e+004 3.4044e+002 4.3911e+002 +# -Range: 0-300 + +Hydrozincite + Zn5(OH)6(CO3)2 +8.0000 H+ = + 2.0000 HCO3- + 5.0000 Zn++ + 6.0000 H2O + log_k 30.3076 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite +# Enthalpy of formation: 0 kcal/mol + +I2 + I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- + log_k -24.8084 + -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2 +# Enthalpy of formation: 0 kJ/mol + -analytic -1.7135e+002 -6.2810e-002 -4.7225e+003 7.3181e+001 -7.3640e+001 +# -Range: 0-300 + +Ice + H2O = + 1.0000 H2O + log_k 0.1387 + -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice +# Enthalpy of formation: -69.93 kcal/mol + -analytic -2.3260e+001 4.7948e-004 7.7351e+002 8.3499e+000 1.3143e+001 +# -Range: 0-200 + +Illite + K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O + log_k 9.0260 + -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite +# Enthalpy of formation: -1394.71 kcal/mol + -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006 +# -Range: 0-300 + +Ilmenite + FeTiO3 +2.0000 H+ +1.0000 H2O = + 1.0000 Fe++ + 1.0000 Ti(OH)4 + log_k 0.9046 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite +# Enthalpy of formation: -1236.65 kJ/mol + +In + In +3.0000 H+ +0.7500 O2 = + 1.0000 In+++ + 1.5000 H2O + log_k 81.6548 + -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In +# Enthalpy of formation: 0 kJ/mol + -analytic -1.1773e+002 -3.7657e-002 3.1802e+004 4.2438e+001 -9.6348e+004 +# -Range: 0-300 + +Jadeite + NaAl(SiO3)2 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 2.0000 SiO2 + log_k 8.3888 + -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite +# Enthalpy of formation: -722.116 kcal/mol + -analytic 1.5934e+000 5.0757e-003 9.5602e+003 -7.0164e+000 -8.4454e+005 +# -Range: 0-300 + +Jarosite + KFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O + log_k -9.3706 + -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite +# Enthalpy of formation: -894.79 kcal/mol + -analytic -1.0813e+002 -5.0381e-002 9.6893e+003 3.2832e+001 1.6457e+002 +# -Range: 0-200 + +Jarosite-Na + NaFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O + log_k -5.4482 + -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na +# Enthalpy of formation: 0 kcal/mol + +K + K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ + log_k 70.9861 + -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K +# Enthalpy of formation: 0 kJ/mol + -analytic -3.1102e+001 -1.0003e-002 2.1338e+004 1.3534e+001 3.3296e+002 +# -Range: 0-300 + +K-Feldspar + KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar +# Enthalpy of formation: -949.188 kcal/mol + -analytic -1.0684e+000 1.3111e-002 1.1671e+004 -9.9129e+000 -1.5855e+006 +# -Range: 0-300 + +K2CO3:1.5H2O + K2CO3:1.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.5000 H2O + 2.0000 K+ + log_k 13.3785 + -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O +# Enthalpy of formation: 0 kcal/mol + +K2O + K2O +2.0000 H+ = + 1.0000 H2O + 2.0000 K+ + log_k 84.0405 + -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O +# Enthalpy of formation: -86.8 kcal/mol + -analytic -1.8283e+001 -5.2255e-003 2.3184e+004 1.0553e+001 3.6177e+002 +# -Range: 0-300 + +K2Se + K2Se = + 1.0000 Se-- + 2.0000 K+ + log_k 11.2925 + -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se +# Enthalpy of formation: -92 kcal/mol + -analytic 1.8182e+001 7.8828e-003 2.6345e+003 -7.3075e+000 4.4732e+001 +# -Range: 0-200 + +K2UO4 + K2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 K+ + log_k 33.8714 + -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4 +# Enthalpy of formation: -1920.7 kJ/mol + -analytic -7.0905e+001 -2.5680e-003 1.2244e+004 2.6056e+001 2.0794e+002 +# -Range: 0-200 + +K3H(SO4)2 + K3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 K+ + log_k -3.6233 + -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2 +# Enthalpy of formation: 0 kcal/mol + +K8H4(CO3)6:3H2O + K8H4(CO3)6:3H2O +2.0000 H+ = + 3.0000 H2O + 6.0000 HCO3- + 8.0000 K+ + log_k 27.7099 + -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O +# Enthalpy of formation: 0 kcal/mol + +KAl(SO4)2 + KAl(SO4)2 = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + log_k 3.3647 + -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2 +# Enthalpy of formation: -2470.29 kJ/mol + -analytic -4.2785e+002 -1.6303e-001 1.5311e+004 1.7312e+002 2.3904e+002 +# -Range: 0-300 + +KBr + KBr = + 1.0000 Br- + 1.0000 K+ + log_k 1.0691 + -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr +# Enthalpy of formation: -393.798 kJ/mol + -analytic -7.3164e+001 -3.1240e-002 4.8140e+002 3.3104e+001 7.5336e+000 +# -Range: 0-300 + +KMgCl3 + KMgCl3 = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + log_k 21.2618 + -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3 +# Enthalpy of formation: -1086.6 kJ/mol + -analytic -8.4641e+000 -3.2688e-002 5.1496e+003 8.9652e+000 8.7450e+001 +# -Range: 0-200 + +KMgCl3:2H2O + KMgCl3:2H2O = + 1.0000 K+ + 1.0000 Mg++ + 2.0000 H2O + 3.0000 Cl- + log_k 13.9755 + -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O +# Enthalpy of formation: -1714.2 kJ/mol + -analytic -5.9982e+001 -3.3015e-002 4.6174e+003 2.7602e+001 7.8431e+001 +# -Range: 0-200 + +KNaCO3:6H2O + KNaCO3:6H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 K+ + 1.0000 Na+ + 6.0000 H2O + log_k 10.2593 + -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O +# Enthalpy of formation: 0 kcal/mol + +KTcO4 + KTcO4 = + 1.0000 K+ + 1.0000 TcO4- + log_k -2.2667 + -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4 +# Enthalpy of formation: -1021.67 kJ/mol + -analytic 1.8058e+001 -8.4795e-004 -2.3985e+003 -4.1788e+000 -1.5029e+005 +# -Range: 0-300 + +KUO2AsO4 + KUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 K+ + 1.0000 UO2++ + log_k -4.1741 + -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 +# Enthalpy of formation: 0 kcal/mol + +Kainite + KMgClSO4:3H2O = + 1.0000 Cl- + 1.0000 K+ + 1.0000 Mg++ + 1.0000 SO4-- + 3.0000 H2O + log_k -0.3114 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite +# Enthalpy of formation: 0 kcal/mol + +Kalicinite + KHCO3 = + 1.0000 HCO3- + 1.0000 K+ + log_k 0.2837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite +# Enthalpy of formation: 0 kcal/mol + +Kalsilite + KAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 SiO2 + 2.0000 H2O + log_k 10.8987 + -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite +# Enthalpy of formation: -509.408 kcal/mol + -analytic -6.7595e+000 -7.4301e-003 6.5380e+003 1.8999e-001 -2.2880e+005 +# -Range: 0-300 + +Kaolinite + Al2Si2O5(OH)4 +6.0000 H+ = + 2.0000 Al+++ + 2.0000 SiO2 + 5.0000 H2O + log_k 6.8101 + -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite +# Enthalpy of formation: -982.221 kcal/mol + -analytic 1.6835e+001 -7.8939e-003 7.7636e+003 -1.2190e+001 -3.2354e+005 +# -Range: 0-300 + +Karelianite + V2O3 +6.0000 H+ = + 2.0000 V+++ + 3.0000 H2O + log_k 9.9424 + -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite +# Enthalpy of formation: -1218.98 kJ/mol + -analytic -2.7961e+001 -7.1499e-003 6.7749e+003 5.8146e+000 2.6039e+005 +# -Range: 0-300 + +Kasolite + Pb(UO2)SiO4:H2O +4.0000 H+ = + 1.0000 Pb++ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O + log_k 7.2524 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite +# Enthalpy of formation: 0 kcal/mol + +Katoite + Ca3Al2H12O12 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 12.0000 H2O + log_k 78.9437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite +# Enthalpy of formation: 0 kcal/mol + +Kieserite + MgSO4:H2O = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SO4-- + log_k -0.2670 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite +# Enthalpy of formation: 0 kcal/mol + +Klockmannite + CuSe = + 1.0000 Cu++ + 1.0000 Se-- + log_k -41.6172 + -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite +# Enthalpy of formation: -10 kcal/mol + -analytic -2.3021e+001 -2.1458e-003 -8.5938e+003 4.3900e+000 -1.4593e+002 +# -Range: 0-200 + +Krutaite + CuSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Cu++ + 2.0000 H+ + 2.0000 Se-- + log_k -107.6901 + -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite +# Enthalpy of formation: -11.5 kcal/mol + -analytic -3.7735e+001 -8.7548e-004 -2.6352e+004 7.5528e+000 -4.4749e+002 +# -Range: 0-200 + +Kyanite + Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O + log_k 15.6740 + -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite +# Enthalpy of formation: -616.897 kcal/mol + -analytic -7.3335e+001 -3.2853e-002 1.2166e+004 2.3412e+001 1.8986e+002 +# -Range: 0-300 + +La + La +3.0000 H+ +0.7500 O2 = + 1.0000 La+++ + 1.5000 H2O + log_k 184.7155 + -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La +# Enthalpy of formation: 0 kJ/mol + -analytic -5.9508e+001 -2.7578e-002 5.9327e+004 2.1589e+001 9.2577e+002 +# -Range: 0-300 + +La(OH)3 + La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O + log_k 20.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3 +# Enthalpy of formation: 0 kcal/mol + +La(OH)3(am) + La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O + log_k 23.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +La2(CO3)3:8H2O + La2(CO3)3:8H2O +3.0000 H+ = + 2.0000 La+++ + 3.0000 HCO3- + 8.0000 H2O + log_k -4.3136 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O +# Enthalpy of formation: 0 kcal/mol + +La2O3 + La2O3 +6.0000 H+ = + 2.0000 La+++ + 3.0000 H2O + log_k 66.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 +# Enthalpy of formation: 0 kcal/mol + +LaCl3 + LaCl3 = + 1.0000 La+++ + 3.0000 Cl- + log_k 14.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 +# Enthalpy of formation: 0 kcal/mol + +LaCl3:7H2O + LaCl3:7H2O = + 1.0000 La+++ + 3.0000 Cl- + 7.0000 H2O + log_k 4.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O +# Enthalpy of formation: 0 kcal/mol + +LaF3:.5H2O + LaF3:.5H2O = + 0.5000 H2O + 1.0000 La+++ + 3.0000 F- + log_k -18.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +LaPO4:10H2O + LaPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 La+++ + 10.0000 H2O + log_k -12.3782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Lammerite + Cu3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cu++ + log_k 1.5542 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite +# Enthalpy of formation: 0 kcal/mol +Lanarkite + Pb2(SO4)O +2.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 2.0000 Pb++ + log_k -0.4692 + -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite +# Enthalpy of formation: -1171.59 kJ/mol + -analytic 5.1071e+000 -1.6655e-002 0.0000e+000 0.0000e+000 -5.5660e+004 +# -Range: 0-200 + +Lansfordite + MgCO3:5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 5.0000 H2O + log_k 4.8409 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite +# Enthalpy of formation: 0 kcal/mol + +Larnite + Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O + log_k 38.4665 + -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite +# Enthalpy of formation: -551.74 kcal/mol + -analytic 2.6900e+001 -2.1833e-003 1.0900e+004 -9.5257e+000 -7.2537e+004 +# -Range: 0-300 + +Laumontite + CaAl2Si4O12:4H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 8.0000 H2O + log_k 13.6667 + -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite +# Enthalpy of formation: -1728.66 kcal/mol + -analytic 1.1904e+000 8.1763e-003 1.9005e+004 -1.4561e+001 -1.5851e+006 +# -Range: 0-300 + +Laurite + RuS2 = + 1.0000 Ru++ + 1.0000 S2-- + log_k -73.2649 + -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite +# Enthalpy of formation: -199.586 kJ/mol + +Lawrencite + FeCl2 = + 1.0000 Fe++ + 2.0000 Cl- + log_k 9.0945 + -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite +# Enthalpy of formation: -341.65 kJ/mol + -analytic -2.2798e+002 -8.1819e-002 9.2620e+003 9.3097e+001 1.4459e+002 +# -Range: 0-300 + +Lawsonite + CaAl2Si2O7(OH)2:H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 6.0000 H2O + log_k 22.2132 + -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite +# Enthalpy of formation: -1158.1 kcal/mol + -analytic 1.3995e+001 -1.7668e-002 1.0119e+004 -8.3100e+000 1.5789e+002 +# -Range: 0-300 + +Leonite + K2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 4.0000 H2O + log_k -4.1123 + -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite +# Enthalpy of formation: 0 kcal/mol + +Li + Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ + log_k 72.7622 + -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li +# Enthalpy of formation: 0 kJ/mol + -analytic -1.0227e+002 -1.8118e-002 2.6262e+004 3.8056e+001 -1.6166e+005 +# -Range: 0-300 + +Li2Se + Li2Se +1.5000 O2 = + 1.0000 SeO3-- + 2.0000 Li+ + log_k 102.8341 + -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se +# Enthalpy of formation: -96 kcal/mol + -analytic 1.1933e+002 -6.9663e-003 2.7509e+004 -4.3124e+001 4.6710e+002 +# -Range: 0-200 + +Li2UO4 + Li2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Li+ + log_k 27.8421 + -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 +# Enthalpy of formation: -1968.2 kJ/mol + -analytic -1.4470e+002 -1.2024e-002 1.4899e+004 5.0984e+001 2.5306e+002 +# -Range: 0-200 + +LiUO2AsO4 + LiUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 Li+ + 1.0000 UO2++ + log_k -0.7862 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 +# Enthalpy of formation: 0 kcal/mol + +Lime + CaO +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + log_k 32.5761 + -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime +# Enthalpy of formation: -151.79 kcal/mol + -analytic -7.2686e+001 -1.7654e-002 1.2199e+004 2.8128e+001 1.9037e+002 +# -Range: 0-300 + +Linnaeite + Co3S4 +4.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 HS- + log_k -106.9017 + -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite +# Enthalpy of formation: -85.81 kcal/mol + -analytic -6.0034e+002 -2.0179e-001 -9.2145e+003 2.3618e+002 -1.4361e+002 +# -Range: 0-300 + +Litharge + PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + log_k 12.6388 + -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge +# Enthalpy of formation: -219.006 kJ/mol + -analytic -1.8683e+001 -2.0211e-003 4.1876e+003 7.2239e+000 7.1118e+001 +# -Range: 0-200 + +Lopezite + K2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 K+ + log_k -17.4366 + -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite +# Enthalpy of formation: -493.003 kcal/mol + -analytic 7.8359e+001 -2.2908e-002 -9.3812e+003 -2.3245e+001 -1.5933e+002 +# -Range: 0-200 + +Lu + Lu +3.0000 H+ +0.7500 O2 = + 1.0000 Lu+++ + 1.5000 H2O + log_k 181.3437 + -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu +# Enthalpy of formation: 0 kJ/mol + -analytic -6.8950e+001 -2.8643e-002 5.9209e+004 2.4332e+001 9.2392e+002 +# -Range: 0-300 + +Lu(OH)3 + Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O + log_k 14.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Lu(OH)3(am) + Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Lu2(CO3)3 + Lu2(CO3)3 +3.0000 H+ = + 2.0000 Lu+++ + 3.0000 HCO3- + log_k -2.0136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Lu2O3 + Lu2O3 +6.0000 H+ = + 2.0000 Lu+++ + 3.0000 H2O + log_k 45.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 +# Enthalpy of formation: 0 kcal/mol + +LuF3:.5H2O + LuF3:.5H2O = + 0.5000 H2O + 1.0000 Lu+++ + 3.0000 F- + log_k -15.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +LuPO4:10H2O + LuPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Lu+++ + 10.0000 H2O + log_k -11.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Magnesiochromite + MgCr2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 21.6927 + -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite +# Enthalpy of formation: -1783.6 kJ/mol + -analytic -1.7376e+002 -8.7429e-003 2.1600e+004 5.0762e+001 3.6685e+002 +# -Range: 0-200 + +Magnesite + MgCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + log_k 2.2936 + -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite +# Enthalpy of formation: -265.63 kcal/mol + -analytic -1.6665e+002 -4.9469e-002 6.4344e+003 6.5506e+001 1.0045e+002 +# -Range: 0-300 + +Magnetite + Fe3O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 10.4724 + -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite +# Enthalpy of formation: -267.25 kcal/mol + -analytic -3.0510e+002 -7.9919e-002 1.8709e+004 1.1178e+002 2.9203e+002 +# -Range: 0-300 + +Malachite + Cu2CO3(OH)2 +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Cu++ + 2.0000 H2O + log_k 5.9399 + -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite +# Enthalpy of formation: -251.9 kcal/mol + -analytic -2.7189e+002 -6.9454e-002 1.1451e+004 1.0511e+002 1.7877e+002 +# -Range: 0-300 + +Manganite + MnO(OH) +3.0000 H+ = + 1.0000 Mn+++ + 2.0000 H2O + log_k -0.1646 + -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite +# Enthalpy of formation: 0 kcal/mol + +Manganosite + MnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ + log_k 17.9240 + -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite +# Enthalpy of formation: -92.07 kcal/mol + -analytic -8.4114e+001 -1.8490e-002 8.7792e+003 3.1561e+001 1.3702e+002 +# -Range: 0-300 + +Margarite + CaAl4Si2O10(OH)2 +14.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 4.0000 Al+++ + 8.0000 H2O + log_k 41.0658 + -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite +# Enthalpy of formation: -1485.8 kcal/mol + -analytic -2.3138e+002 -8.2788e-002 3.0154e+004 7.9148e+001 4.7060e+002 +# -Range: 0-300 + +Massicot + PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + log_k 12.8210 + -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot +# Enthalpy of formation: -217.31 kJ/mol + -analytic -1.8738e+001 -2.0125e-003 4.2739e+003 7.2018e+000 7.2584e+001 +# -Range: 0-200 + +Matlockite + PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ + log_k -9.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite +# Enthalpy of formation: 0 kcal/mol + +Maximum_Microcline + KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline +# Enthalpy of formation: -949.188 kcal/mol + -analytic -9.4387e+000 1.3561e-002 1.2656e+004 -7.4925e+000 -1.6795e+006 +# -Range: 0-300 + +Mayenite + Ca12Al14O33 +66.0000 H+ = + 12.0000 Ca++ + 14.0000 Al+++ + 33.0000 H2O + log_k 494.2199 + -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite +# Enthalpy of formation: -4644 kcal/mol + -analytic -1.4778e+003 -2.9898e-001 2.4918e+005 4.9518e+002 4.2319e+003 +# -Range: 0-200 + +Melanterite + FeSO4:7H2O = + 1.0000 Fe++ + 1.0000 SO4-- + 7.0000 H2O + log_k -2.3490 + -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite +# Enthalpy of formation: -3014.48 kJ/mol + -analytic -2.6230e+002 -7.2469e-002 6.5854e+003 1.0484e+002 1.0284e+002 +# -Range: 0-300 + +Mercallite + KHSO4 = + 1.0000 H+ + 1.0000 K+ + 1.0000 SO4-- + log_k -1.4389 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite +# Enthalpy of formation: 0 kcal/mol + +Merwinite + MgCa3(SiO4)2 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 3.0000 Ca++ + 4.0000 H2O + log_k 68.5140 + -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite +# Enthalpy of formation: -1090.8 kcal/mol + -analytic -2.2524e+002 -4.2525e-002 3.5619e+004 7.9984e+001 -9.8259e+005 +# -Range: 0-300 + +Mesolite + Na.676Ca.657Al1.99Si3.01O10:2.647H2O +7.9600 H+ = + 0.6570 Ca++ + 0.6760 Na+ + 1.9900 Al+++ + 3.0100 SiO2 + 6.6270 H2O + log_k 13.6191 + -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite +# Enthalpy of formation: -5947.05 kJ/mol + -analytic 7.1993e+000 5.9356e-003 1.4717e+004 -1.3627e+001 -9.8863e+005 +# -Range: 0-300 + +Metacinnabar + HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ + log_k -38.5979 + -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar +# Enthalpy of formation: -11.8 kcal/mol + -analytic -1.5399e+002 -4.6740e-002 -6.7875e+003 6.1456e+001 -1.0587e+002 +# -Range: 0-300 + +Mg + Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ + log_k 122.5365 + -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5988e+001 -1.9356e-002 4.0318e+004 2.3862e+001 6.2914e+002 +# -Range: 0-300 + +Mg1.25SO4(OH)0.5:0.5H2O + Mg1.25SO4(OH)0.5:0.5H2O +0.5000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.2500 Mg++ + log_k 5.2600 + -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O +# Enthalpy of formation: -401.717 kcal/mol + -analytic -2.6791e+002 -8.7078e-002 1.1090e+004 1.0583e+002 1.7312e+002 +# -Range: 0-300 + +Mg1.5SO4(OH) + Mg1.5SO4(OH) +1.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.5000 Mg++ + log_k 9.2551 + -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH) +# Enthalpy of formation: -422.693 kcal/mol + -analytic -2.8698e+002 -9.1970e-002 1.3088e+004 1.1304e+002 2.0432e+002 +# -Range: 0-300 + +Mg2V2O7 + Mg2V2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 Mg++ + 2.0000 VO4--- + log_k -30.9025 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 +# Enthalpy of formation: -2836.23 kJ/mol + +MgBr2 + MgBr2 = + 1.0000 Mg++ + 2.0000 Br- + log_k 28.5302 + -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2 +# Enthalpy of formation: -124 kcal/mol + -analytic -2.1245e+002 -7.6168e-002 1.4466e+004 8.6940e+001 2.2579e+002 +# -Range: 0-300 + +MgBr2:6H2O + MgBr2:6H2O = + 1.0000 Mg++ + 2.0000 Br- + 6.0000 H2O + log_k 5.1656 + -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O +# Enthalpy of formation: -2409.73 kJ/mol + -analytic -1.3559e+002 -1.6479e-002 5.8571e+003 5.0924e+001 9.9508e+001 +# -Range: 0-200 + +MgCl2:2H2O + MgCl2:2H2O = + 1.0000 Mg++ + 2.0000 Cl- + 2.0000 H2O + log_k 12.7763 + -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O +# Enthalpy of formation: -1279.71 kJ/mol + -analytic -2.5409e+002 -8.1413e-002 1.0941e+004 1.0281e+002 1.7080e+002 +# -Range: 0-300 + +MgCl2:4H2O + MgCl2:4H2O = + 1.0000 Mg++ + 2.0000 Cl- + 4.0000 H2O + log_k 7.3581 + -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O +# Enthalpy of formation: -1899.01 kJ/mol + -analytic -2.7604e+002 -8.1648e-002 9.5501e+003 1.1140e+002 1.4910e+002 +# -Range: 0-300 + +MgCl2:H2O + MgCl2:H2O = + 1.0000 H2O + 1.0000 Mg++ + 2.0000 Cl- + log_k 16.1187 + -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O +# Enthalpy of formation: -966.631 kJ/mol + -analytic -2.4414e+002 -8.1310e-002 1.1862e+004 9.8878e+001 1.8516e+002 +# -Range: 0-300 + +MgOHCl + MgOHCl +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Mg++ + log_k 15.9138 + -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl +# Enthalpy of formation: -191.2 kcal/mol + -analytic -1.6614e+002 -4.9715e-002 1.0311e+004 6.5578e+001 1.6093e+002 +# -Range: 0-300 + +MgSO4 + MgSO4 = + 1.0000 Mg++ + 1.0000 SO4-- + log_k 4.8781 + -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4 +# Enthalpy of formation: -1284.92 kJ/mol + -analytic -2.2439e+002 -7.9688e-002 9.3058e+003 8.9622e+001 1.4527e+002 +# -Range: 0-300 + +MgSeO3 + MgSeO3 = + 1.0000 Mg++ + 1.0000 SeO3-- + log_k 1.7191 + -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3 +# Enthalpy of formation: -215.15 kcal/mol + -analytic -2.2593e+002 -8.1045e-002 8.4609e+003 9.0278e+001 1.3209e+002 +# -Range: 0-300 + +MgSeO3:6H2O + MgSeO3:6H2O = + 1.0000 Mg++ + 1.0000 SeO3-- + 6.0000 H2O + log_k -3.4222 + -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O +# Enthalpy of formation: -645.771 kcal/mol + -analytic -1.2807e+002 -1.5418e-002 4.0565e+003 4.6728e+001 6.8929e+001 +# -Range: 0-200 + +MgUO4 + MgUO4 +4.0000 H+ = + 1.0000 Mg++ + 1.0000 UO2++ + 2.0000 H2O + log_k 23.0023 + -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4 +# Enthalpy of formation: -1857.3 kJ/mol + -analytic -9.9954e+001 -2.0142e-002 1.3078e+004 3.4386e+001 2.0410e+002 +# -Range: 0-300 + +MgV2O6 + MgV2O6 +2.0000 H2O = + 1.0000 Mg++ + 2.0000 VO4--- + 4.0000 H+ + log_k -45.8458 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6 +# Enthalpy of formation: -2201.88 kJ/mol + +Millerite + NiS +1.0000 H+ = + 1.0000 HS- + 1.0000 Ni++ + log_k -8.0345 + -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite +# Enthalpy of formation: -82.171 kJ/mol + -analytic -1.4848e+002 -4.8834e-002 2.6981e+003 5.8976e+001 4.2145e+001 +# -Range: 0-300 + +Minium + Pb3O4 +8.0000 H+ = + 1.0000 Pb++++ + 2.0000 Pb++ + 4.0000 H2O + log_k 16.2585 + -delta_H 0 # Not possible to calculate enthalpy of reaction Minium +# Enthalpy of formation: -718.493 kJ/mol + +Minnesotaite + Fe3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Fe++ + 4.0000 H2O + 4.0000 SiO2 + log_k 13.9805 + -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite +# Enthalpy of formation: -1153.37 kcal/mol + -analytic -1.8812e+001 1.7261e-002 1.9804e+004 -6.4410e+000 -2.0433e+006 +# -Range: 0-300 + +Mirabilite + Na2SO4:10H2O = + 1.0000 SO4-- + 2.0000 Na+ + 10.0000 H2O + log_k -1.1398 + -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite +# Enthalpy of formation: -4328 kJ/mol + -analytic -2.1877e+002 -3.6692e-003 5.9214e+003 8.0361e+001 1.0063e+002 +# -Range: 0-200 + +Misenite + K8H6(SO4)7 = + 6.0000 H+ + 7.0000 SO4-- + 8.0000 K+ + log_k -11.0757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite +# Enthalpy of formation: 0 kcal/mol + +Mn + Mn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mn++ + log_k 82.9505 + -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5558e+001 -2.0429e-002 2.7571e+004 2.5098e+001 4.3024e+002 +# -Range: 0-300 + +Mn(OH)2(am) + Mn(OH)2 +2.0000 H+ = + 1.0000 Mn++ + 2.0000 H2O + log_k 15.3102 + -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am) +# Enthalpy of formation: -695.096 kJ/mol + -analytic -7.8518e+001 -7.5357e-003 8.0198e+003 2.7955e+001 1.3621e+002 +# -Range: 0-200 + +Mn(OH)3 + Mn(OH)3 +3.0000 H+ = + 1.0000 Mn+++ + 3.0000 H2O + log_k 6.3412 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Mn3(PO4)2 + Mn3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Mn++ + log_k 0.8167 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +MnCl2:2H2O + MnCl2:2H2O = + 1.0000 Mn++ + 2.0000 Cl- + 2.0000 H2O + log_k 4.0067 + -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O +# Enthalpy of formation: -1092.01 kJ/mol + -analytic -6.2823e+001 -2.3959e-002 2.9931e+003 2.5834e+001 5.0850e+001 +# -Range: 0-200 + +MnCl2:4H2O + MnCl2:4H2O = + 1.0000 Mn++ + 2.0000 Cl- + 4.0000 H2O + log_k 2.7563 + -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O +# Enthalpy of formation: -1687.41 kJ/mol + -analytic -1.1049e+002 -2.3376e-002 4.0458e+003 4.3097e+001 6.8742e+001 +# -Range: 0-200 + +MnCl2:H2O + MnCl2:H2O = + 1.0000 H2O + 1.0000 Mn++ + 2.0000 Cl- + log_k 5.5517 + -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O +# Enthalpy of formation: -789.793 kJ/mol + -analytic -4.5051e+001 -2.5923e-002 2.8739e+003 1.9674e+001 4.8818e+001 +# -Range: 0-200 + +MnHPO4 + MnHPO4 = + 1.0000 HPO4-- + 1.0000 Mn++ + log_k -12.9470 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 +# Enthalpy of formation: 0 kcal/mol + +MnO2(gamma) + MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- + log_k -16.1261 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) +# Enthalpy of formation: 0 kcal/mol + +MnSO4 + MnSO4 = + 1.0000 Mn++ + 1.0000 SO4-- + log_k 2.6561 + -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4 +# Enthalpy of formation: -1065.33 kJ/mol + -analytic -2.3088e+002 -8.2694e-002 8.1653e+003 9.3256e+001 1.2748e+002 +# -Range: 0-300 + +MnSe + MnSe = + 1.0000 Mn++ + 1.0000 Se-- + log_k -10.6848 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe +# Enthalpy of formation: -37 kcal/mol + -analytic -5.9960e+001 -1.5963e-002 1.2813e+003 2.0095e+001 2.0010e+001 +# -Range: 0-300 + +MnSeO3 + MnSeO3 = + 1.0000 Mn++ + 1.0000 SeO3-- + log_k -7.2700 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 +# Enthalpy of formation: 0 kcal/mol + +MnSeO3:2H2O + MnSeO3:2H2O = + 1.0000 Mn++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -6.3219 + -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O +# Enthalpy of formation: -314.423 kcal/mol + -analytic -4.3625e+001 -2.0426e-002 -2.5368e+002 1.7876e+001 -4.2927e+000 +# -Range: 0-200 + +MnV2O6 + MnV2O6 +2.0000 H2O = + 1.0000 Mn++ + 2.0000 VO4--- + 4.0000 H+ + log_k -52.0751 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6 +# Enthalpy of formation: -447.9 kcal/mol + +Mo + Mo +1.5000 O2 +1.0000 H2O = + 1.0000 MoO4-- + 2.0000 H+ + log_k 109.3230 + -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo +# Enthalpy of formation: 0 kJ/mol + -analytic -2.0021e+002 -8.3006e-002 4.1629e+004 8.0219e+001 -3.4570e+005 +# -Range: 0-300 + +MoSe2 + MoSe2 +3.0000 H2O +0.5000 O2 = + 1.0000 MoO4-- + 2.0000 Se-- + 6.0000 H+ + log_k -55.1079 + -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2 +# Enthalpy of formation: -47 kcal/mol + -analytic 1.3882e+002 -1.8590e-003 -1.7231e+004 -5.4797e+001 -2.9265e+002 +# -Range: 0-200 + +Modderite + CoAs +3.0000 H+ = + 1.0000 AsH3 + 1.0000 Co+++ + log_k -49.5512 + -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite +# Enthalpy of formation: -12.208 kcal/mol + +Molysite + FeCl3 = + 1.0000 Fe+++ + 3.0000 Cl- + log_k 13.5517 + -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite +# Enthalpy of formation: -399.24 kJ/mol + -analytic -3.1810e+002 -1.2357e-001 1.3860e+004 1.3010e+002 2.1637e+002 +# -Range: 0-300 + +Monohydrocalcite + CaCO3:H2O +1.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 HCO3- + log_k 2.6824 + -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite +# Enthalpy of formation: -1498.29 kJ/mol + -analytic -7.2614e+001 -1.7217e-002 3.1850e+003 2.8185e+001 5.4111e+001 +# -Range: 0-200 + +Monteponite + CdO +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O + log_k 15.0972 + -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite +# Enthalpy of formation: -258.35 kJ/mol + -analytic -5.0057e+001 -6.3629e-003 7.0898e+003 1.7486e+001 1.2041e+002 +# -Range: 0-200 + +Monticellite + CaMgSiO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 1.0000 SiO2 + 2.0000 H2O + log_k 29.5852 + -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite +# Enthalpy of formation: -540.8 kcal/mol + -analytic 1.5730e+001 -3.5567e-003 9.0789e+003 -6.3007e+000 1.4166e+002 +# -Range: 0-300 + +Montmor-Ca + Ca.165Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.1650 Ca++ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.4952 + -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca +# Enthalpy of formation: -1361.5 kcal/mol + -analytic 6.0725e+000 1.0644e-002 1.6024e+004 -1.6334e+001 -1.7982e+006 +# -Range: 0-300 + +Montmor-Cs + Cs.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 1.9913 + -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs +# Enthalpy of formation: -1363.52 kcal/mol + -analytic 9.9136e+000 1.2496e-002 1.5650e+004 -1.7601e+001 -1.8434e+006 +# -Range: 0-300 + +Montmor-K + K.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 K+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.1423 + -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K +# Enthalpy of formation: -1362.83 kcal/mol + -analytic 8.4757e+000 1.1219e-002 1.5654e+004 -1.6833e+001 -1.8386e+006 +# -Range: 0-300 + +Montmor-Mg + Mg.495Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.4950 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.3879 + -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg +# Enthalpy of formation: -1357.87 kcal/mol + -analytic -6.8505e+000 9.0710e-003 1.6817e+004 -1.1887e+001 -1.8323e+006 +# -Range: 0-300 + +Montmor-Na + Na.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Mg++ + 0.3300 Na+ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.4844 + -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na +# Enthalpy of formation: -1360.69 kcal/mol + -analytic 1.9601e+000 1.1342e-002 1.6051e+004 -1.4718e+001 -1.8160e+006 +# -Range: 0-300 + +Montroydite + HgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Hg++ + log_k 2.4486 + -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite +# Enthalpy of formation: -90.79 kJ/mol + -analytic -8.7302e+001 -1.7618e-002 4.0086e+003 3.2957e+001 6.2576e+001 +# -Range: 0-300 + +Mordenite + Ca.2895Na.361Al.94Si5.06O12:3.468H2O +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 5.0600 SiO2 + 5.3480 H2O + log_k -5.1969 + -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite +# Enthalpy of formation: -6736.64 kJ/mol + -analytic -5.4675e+001 3.2513e-002 2.3412e+004 -1.0419e+000 -3.2292e+006 +# -Range: 0-300 + +Mordenite-dehy + Ca.2895Na.361Al.94Si5.06O12 +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 1.8800 H2O + 5.0600 SiO2 + log_k 9.9318 + -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy +# Enthalpy of formation: -5642.44 kJ/mol + -analytic -5.0841e+001 2.5405e-002 2.7621e+004 -1.6331e+000 -3.1618e+006 +# -Range: 0-300 + +Morenosite + NiSO4:7H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 7.0000 H2O + log_k -2.0140 + -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite +# Enthalpy of formation: -2976.46 kJ/mol + -analytic -2.6654e+002 -7.2132e-002 6.7983e+003 1.0636e+002 1.0616e+002 +# -Range: 0-300 + +Muscovite + KAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 K+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O + log_k 13.5858 + -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite +# Enthalpy of formation: -1427.41 kcal/mol + -analytic 3.3085e+001 -1.2425e-002 1.2477e+004 -2.0865e+001 -5.4692e+005 +# -Range: 0-300 + +NH4HSe + NH4HSe = + 1.0000 NH3 + 1.0000 Se-- + 2.0000 H+ + log_k -22.0531 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe +# Enthalpy of formation: -133.041 kJ/mol + -analytic -8.8685e+000 6.7342e-003 -5.3028e+003 1.0468e+000 -9.0046e+001 +# -Range: 0-200 +Na + Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ + log_k 67.3804 + -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na +# Enthalpy of formation: 0 kJ/mol + -analytic -4.0458e+001 -8.7899e-003 2.1223e+004 1.5927e+001 -1.2715e+004 +# -Range: 0-300 + +Na2CO3 + Na2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + log_k 11.1822 + -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3 +# Enthalpy of formation: -1130.68 kJ/mol + -analytic -1.5495e+002 -4.3374e-002 6.4821e+003 6.3571e+001 1.0119e+002 +# -Range: 0-300 + +Na2CO3:7H2O + Na2CO3:7H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 7.0000 H2O + log_k 9.9459 + -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O +# Enthalpy of formation: -3199.19 kJ/mol + -analytic -2.0593e+002 -3.4509e-003 8.1601e+003 7.6594e+001 1.3864e+002 +# -Range: 0-200 + +Na2Cr2O7 + Na2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 Na+ + log_k -10.1597 + -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7 +# Enthalpy of formation: -473 kcal/mol + -analytic 4.4885e+001 -2.4919e-002 -5.0321e+003 -1.2430e+001 -8.5468e+001 +# -Range: 0-200 + +Na2CrO4 + Na2CrO4 = + 1.0000 CrO4-- + 2.0000 Na+ + log_k 2.9103 + -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4 +# Enthalpy of formation: -320.8 kcal/mol + -analytic 5.4985e+000 -9.9008e-003 1.0510e+002 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Na2O + Na2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ + log_k 67.4269 + -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O +# Enthalpy of formation: -99.14 kcal/mol + -analytic -6.3585e+001 -8.4695e-003 2.0923e+004 2.5601e+001 3.2651e+002 +# -Range: 0-300 + +Na2Se + Na2Se = + 1.0000 Se-- + 2.0000 Na+ + log_k 11.8352 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se +# Enthalpy of formation: -81.9 kcal/mol + -analytic -6.0070e+000 8.2821e-003 4.5816e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Na2Se2 + Na2Se2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 Na+ + 2.0000 Se-- + log_k -61.3466 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2 +# Enthalpy of formation: -92.8 kcal/mol + -analytic -2.7836e+001 7.7035e-003 -1.5040e+004 5.9131e+000 -2.5539e+002 +# -Range: 0-200 + +Na2SiO3 + Na2SiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 2.0000 Na+ + log_k 22.2418 + -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3 +# Enthalpy of formation: -373.19 kcal/mol + -analytic -3.4928e+001 5.6905e-003 1.0284e+004 1.1197e+001 -6.0134e+005 +# -Range: 0-300 + +Na2U2O7 + Na2U2O7 +6.0000 H+ = + 2.0000 Na+ + 2.0000 UO2++ + 3.0000 H2O + log_k 22.5917 + -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 +# Enthalpy of formation: -3203.8 kJ/mol + -analytic -8.6640e+001 -1.0903e-002 1.1841e+004 2.9406e+001 1.8479e+002 +# -Range: 0-300 + +Na2UO4(alpha) + Na2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Na+ + log_k 30.0231 + -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha) +# Enthalpy of formation: -1897.7 kJ/mol + -analytic -7.9767e+001 -1.0253e-002 1.1963e+004 2.9386e+001 1.8669e+002 +# -Range: 0-300 + +Na3H(SO4)2 + Na3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 Na+ + log_k -0.8906 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2 +# Enthalpy of formation: 0 kcal/mol + +Na3UO4 + Na3UO4 +4.0000 H+ = + 1.0000 UO2+ + 2.0000 H2O + 3.0000 Na+ + log_k 56.2574 + -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4 +# Enthalpy of formation: -2024 kJ/mol + -analytic -9.6724e+001 -6.2485e-003 1.9469e+004 3.6180e+001 3.0382e+002 +# -Range: 0-300 + +Na4Ca(SO4)3:2H2O + Na4Ca(SO4)3:2H2O = + 1.0000 Ca++ + 2.0000 H2O + 3.0000 SO4-- + 4.0000 Na+ + log_k -5.8938 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O +# Enthalpy of formation: 0 kcal/mol + +Na4SiO4 + Na4SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 4.0000 Na+ + log_k 70.6449 + -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4 +# Enthalpy of formation: -497.8 kcal/mol + -analytic -1.1969e+002 -6.5032e-003 2.6469e+004 4.4626e+001 -6.2007e+005 +# -Range: 0-300 + +Na4UO2(CO3)3 + Na4UO2(CO3)3 +3.0000 H+ = + 1.0000 UO2++ + 3.0000 HCO3- + 4.0000 Na+ + log_k 4.0395 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Na6Si2O7 + Na6Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 H2O + 6.0000 Na+ + log_k 101.6199 + -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 +# Enthalpy of formation: -856.3 kcal/mol + -analytic -1.0590e+002 4.5576e-003 3.6830e+004 3.8030e+001 -1.0276e+006 +# -Range: 0-300 + +NaBr + NaBr = + 1.0000 Br- + 1.0000 Na+ + log_k 2.9739 + -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr +# Enthalpy of formation: -361.062 kJ/mol + -analytic -9.3227e+001 -3.2780e-002 2.2910e+003 3.9713e+001 3.5777e+001 +# -Range: 0-300 + +NaBr:2H2O + NaBr:2H2O = + 1.0000 Br- + 1.0000 Na+ + 2.0000 H2O + log_k 2.1040 + -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O +# Enthalpy of formation: -951.968 kJ/mol + -analytic -4.1855e+001 -4.6170e-003 8.3883e+002 1.7182e+001 1.4259e+001 +# -Range: 0-200 + +NaFeO2 + NaFeO2 +4.0000 H+ = + 1.0000 Fe+++ + 1.0000 Na+ + 2.0000 H2O + log_k 19.8899 + -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2 +# Enthalpy of formation: -698.218 kJ/mol + -analytic -7.0047e+001 -9.6226e-003 1.0647e+004 2.3071e+001 1.8082e+002 +# -Range: 0-200 + +NaNpO2CO3:3.5H2O + NaNpO2CO3:3.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Na+ + 1.0000 NpO2+ + 3.5000 H2O + log_k -1.2342 + -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O +# Enthalpy of formation: -2935.76 kJ/mol + -analytic -1.4813e+002 -2.7355e-002 3.6537e+003 5.7701e+001 5.7055e+001 +# -Range: 0-300 + +NaTcO4 + NaTcO4 = + 1.0000 Na+ + 1.0000 TcO4- + log_k 1.5208 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4 +# Enthalpy of formation: 0 kcal/mol + +NaUO3 + NaUO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Na+ + 1.0000 UO2+ + log_k 8.3371 + -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3 +# Enthalpy of formation: -1494.9 kJ/mol + -analytic -3.6363e+001 7.0505e-004 4.5359e+003 1.1828e+001 7.0790e+001 +# -Range: 0-300 + +Nahcolite + NaHCO3 = + 1.0000 HCO3- + 1.0000 Na+ + log_k -0.1118 + -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite +# Enthalpy of formation: -226.4 kcal/mol + -analytic -2.2282e+002 -5.9693e-002 5.4887e+003 8.9744e+001 8.5712e+001 +# -Range: 0-300 + +Nantokite + CuCl = + 1.0000 Cl- + 1.0000 Cu+ + log_k -6.7623 + -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite +# Enthalpy of formation: -137.329 kJ/mol + -analytic -2.2442e+001 -1.1201e-002 -1.8709e+003 1.0221e+001 -3.1763e+001 +# -Range: 0-200 + +Natrolite + Na2Al2Si3O10:2H2O +8.0000 H+ = + 2.0000 Al+++ + 2.0000 Na+ + 3.0000 SiO2 + 6.0000 H2O + log_k 18.5204 + -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite +# Enthalpy of formation: -5718.56 kJ/mol + -analytic -2.7712e+001 -2.7963e-003 1.6075e+004 1.5332e+000 -9.5765e+005 +# -Range: 0-300 + +Natron + Na2CO3:10H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 10.0000 H2O + log_k 9.6102 + -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron +# Enthalpy of formation: -4079.39 kJ/mol + -analytic -1.9981e+002 -2.9247e-002 5.2937e+003 8.0973e+001 8.2662e+001 +# -Range: 0-300 + +Natrosilite + Na2Si2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ + 2.0000 SiO2 + log_k 18.1337 + -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite +# Enthalpy of formation: -590.36 kcal/mol + -analytic -2.7628e+001 1.6865e-002 1.3302e+004 4.2356e+000 -1.2828e+006 +# -Range: 0-300 + +Naumannite + Ag2Se = + 1.0000 Se-- + 2.0000 Ag+ + log_k -57.4427 + -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite +# Enthalpy of formation: -37.441 kJ/mol + -analytic -5.3844e+001 -1.0965e-002 -1.4739e+004 1.9842e+001 -2.2998e+002 +# -Range: 0-300 + +Nd + Nd +3.0000 H+ +0.7500 O2 = + 1.0000 Nd+++ + 1.5000 H2O + log_k 182.2233 + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd +# Enthalpy of formation: 0 kJ/mol + -analytic -2.7390e+002 -5.6545e-002 7.1502e+004 9.7969e+001 -8.2482e+005 +# -Range: 0-300 + +Nd(OH)3 + Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O + log_k 18.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Nd(OH)3(am) + Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O + log_k 20.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Nd(OH)3(c) + Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O + log_k 15.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c) +# Enthalpy of formation: 0 kcal/mol + +Nd2(CO3)3 + Nd2(CO3)3 +3.0000 H+ = + 2.0000 Nd+++ + 3.0000 HCO3- + log_k -3.6636 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Nd2O3 + Nd2O3 +6.0000 H+ = + 2.0000 Nd+++ + 3.0000 H2O + log_k 58.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 +# Enthalpy of formation: 0 kcal/mol + +NdF3:.5H2O + NdF3:.5H2O = + 0.5000 H2O + 1.0000 Nd+++ + 3.0000 F- + log_k -18.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +NdOHCO3 + NdOHCO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Nd+++ + log_k 2.8239 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3 +# Enthalpy of formation: 0 kcal/mol + +NdPO4:10H2O + NdPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Nd+++ + 10.0000 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Nepheline + NaAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 1.0000 SiO2 + 2.0000 H2O + log_k 13.8006 + -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline +# Enthalpy of formation: -500.241 kcal/mol + -analytic -2.4856e+001 -8.8171e-003 8.5653e+003 6.0904e+000 -2.2786e+005 +# -Range: 0-300 + +Nesquehonite + MgCO3:3H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 3.0000 H2O + log_k 4.9955 + -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite +# Enthalpy of formation: -472.576 kcal/mol + -analytic 1.3771e+002 -6.0397e-002 -3.5049e+004 -1.8831e+001 4.4213e+006 +# -Range: 0-300 + +Ni + Ni +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ni++ + log_k 50.9914 + -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni +# Enthalpy of formation: 0 kcal/mol + -analytic -5.8308e+001 -2.0133e-002 1.8444e+004 2.1590e+001 2.8781e+002 +# -Range: 0-300 + +Ni(OH)2 + Ni(OH)2 +2.0000 H+ = + 1.0000 Ni++ + 2.0000 H2O + log_k 12.7485 + -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2 +# Enthalpy of formation: -529.998 kJ/mol + -analytic -6.5279e+001 -5.9499e-003 7.3471e+003 2.2290e+001 1.2479e+002 +# -Range: 0-200 + +Ni2P2O7 + Ni2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 Ni++ + log_k -8.8991 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 +# Enthalpy of formation: 0 kcal/mol + +Ni2SiO4 + Ni2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Ni++ + log_k 14.3416 + -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4 +# Enthalpy of formation: -341.705 kcal/mol + -analytic -4.0414e+001 -1.1194e-002 9.6515e+003 1.2026e+001 -3.6336e+005 +# -Range: 0-300 + +Ni3(PO4)2 + Ni3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ni++ + log_k -6.6414 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +NiCO3 + NiCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Ni++ + log_k 3.5118 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 +# Enthalpy of formation: 0 kcal/mol + +NiCl2 + NiCl2 = + 1.0000 Ni++ + 2.0000 Cl- + log_k 8.6113 + -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2 +# Enthalpy of formation: -305.336 kJ/mol + -analytic -1.2416e+000 -2.3139e-002 2.6529e+003 3.1696e+000 4.5052e+001 +# -Range: 0-200 + +NiCl2:2H2O + NiCl2:2H2O = + 1.0000 Ni++ + 2.0000 Cl- + 2.0000 H2O + log_k 3.9327 + -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O +# Enthalpy of formation: -922.135 kJ/mol + -analytic -4.8814e+001 -2.2602e-002 2.5951e+003 2.0518e+001 4.4086e+001 +# -Range: 0-200 + +NiCl2:4H2O + NiCl2:4H2O = + 1.0000 Ni++ + 2.0000 Cl- + 4.0000 H2O + log_k 3.8561 + -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O +# Enthalpy of formation: -1516.05 kJ/mol + -analytic -1.0545e+002 -2.4691e-002 3.9978e+003 4.1727e+001 6.7926e+001 +# -Range: 0-200 + +NiF2 + NiF2 = + 1.0000 Ni++ + 2.0000 F- + log_k 0.8772 + -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2 +# Enthalpy of formation: -651.525 kJ/mol + -analytic -2.5291e+002 -8.4179e-002 9.3429e+003 1.0002e+002 1.4586e+002 +# -Range: 0-300 + +NiF2:4H2O + NiF2:4H2O = + 1.0000 Ni++ + 2.0000 F- + 4.0000 H2O + log_k -4.0588 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O +# Enthalpy of formation: 0 kcal/mol + +NiSO4 + NiSO4 = + 1.0000 Ni++ + 1.0000 SO4-- + log_k 5.3197 + -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4 +# Enthalpy of formation: -873.066 kJ/mol + -analytic -1.8878e+002 -7.6403e-002 7.9412e+003 7.6866e+001 1.2397e+002 +# -Range: 0-300 + +NiSO4:6H2O(alpha) + NiSO4:6H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 6.0000 H2O + log_k -2.0072 + -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha) +# Enthalpy of formation: -2682.99 kJ/mol + -analytic -1.1937e+002 -1.3785e-002 4.1543e+003 4.3454e+001 7.0587e+001 +# -Range: 0-200 + +Nickelbischofite + NiCl2:6H2O = + 1.0000 Ni++ + 2.0000 Cl- + 6.0000 H2O + log_k 3.1681 + -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite +# Enthalpy of formation: -2103.23 kJ/mol + -analytic -1.4340e+002 -2.1257e-002 5.1858e+003 5.4759e+001 8.8112e+001 +# -Range: 0-200 + +Ningyoite + CaUP2O8:2H2O +2.0000 H+ = + 1.0000 Ca++ + 1.0000 U++++ + 2.0000 H2O + 2.0000 HPO4-- + log_k -29.7931 + -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite +# Enthalpy of formation: -1016.65 kcal/mol + -analytic -1.0274e+002 -4.9041e-002 1.7779e+003 3.2973e+001 3.0227e+001 +# -Range: 0-200 + +Niter + KNO3 = + 1.0000 K+ + 1.0000 NO3- + log_k -0.2061 + -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter +# Enthalpy of formation: -494.46 kJ/mol + -analytic -6.5607e+001 -2.8165e-002 -4.0131e+002 3.0361e+001 -6.2425e+000 +# -Range: 0-300 + +Nitrobarite + Ba(NO3)2 = + 1.0000 Ba++ + 2.0000 NO3- + log_k -2.4523 + -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite +# Enthalpy of formation: -992.082 kJ/mol + -analytic -1.6179e+002 -6.5831e-002 1.2142e+003 7.0664e+001 1.8995e+001 +# -Range: 0-300 + +Nontronite-Ca + Ca.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.5822 + -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca +# Enthalpy of formation: -1166.7 kcal/mol + -analytic 1.6291e+001 4.3557e-003 1.0221e+004 -1.8690e+001 -1.5427e+006 +# -Range: 0-300 + +Nontronite-Cs + Cs.33Si4Fe1.67Mg.33H2O12 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Fe+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 5.7975 + -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs +# Enthalpy of formation: -1168.54 kcal/mol + -analytic -1.1646e+001 1.0033e-002 1.7668e+004 -9.0129e+000 -2.0143e+006 +# -Range: 0-300 + +Nontronite-H + H.33Fe2Al.33Si3.67H2O12 +6.9900 H+ = + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -12.5401 + -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H +# Enthalpy of formation: -1147.12 kcal/mol + -analytic 9.7794e+001 1.4055e-002 4.7440e+003 -4.7272e+001 -1.2103e+006 +# -Range: 0-300 + +Nontronite-K + K.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.8648 + -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K +# Enthalpy of formation: -1167.93 kcal/mol + -analytic 1.3630e+001 4.7708e-003 1.0073e+004 -1.7407e+001 -1.5803e+006 +# -Range: 0-300 + +Nontronite-Mg + Mg.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Mg++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.6200 + -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg +# Enthalpy of formation: -1162.93 kcal/mol + -analytic 5.5961e+001 1.0139e-002 8.0777e+003 -3.3164e+001 -1.4031e+006 +# -Range: 0-300 + +Nontronite-Na + Na.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.5263 + -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na +# Enthalpy of formation: -1165.8 kcal/mol + -analytic 6.7915e+001 1.2851e-002 7.1218e+003 -3.7112e+001 -1.3758e+006 +# -Range: 0-300 + +Np + Np +4.0000 H+ +1.0000 O2 = + 1.0000 Np++++ + 2.0000 H2O + log_k 174.1077 + -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np +# Enthalpy of formation: 0 kJ/mol + -analytic -3.2136e+001 -1.4340e-002 5.7853e+004 6.6512e+000 9.0275e+002 +# -Range: 0-300 + +Np(HPO4)2 + Np(HPO4)2 = + 1.0000 Np++++ + 2.0000 HPO4-- + log_k -30.9786 + -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 +# Enthalpy of formation: -3121.54 kJ/mol + -analytic -3.6627e+002 -1.3955e-001 7.1370e+003 1.4261e+002 1.1147e+002 +# -Range: 0-300 + +Np(OH)4 + Np(OH)4 +4.0000 H+ = + 1.0000 Np++++ + 4.0000 H2O + log_k 0.8103 + -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4 +# Enthalpy of formation: -1620.86 kJ/mol + -analytic -9.5122e+001 -1.0532e-002 7.1132e+003 3.0398e+001 1.1102e+002 +# -Range: 0-300 + +Np2O5 + Np2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 NpO2+ + log_k 9.5000 + -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 +# Enthalpy of formation: -513.232 kcal/mol + -analytic 5.9974e+003 1.4553e+000 -1.7396e+005 -2.3595e+003 -2.9689e+003 +# -Range: 25-150 + +NpO2 + NpO2 +4.0000 H+ = + 1.0000 Np++++ + 2.0000 H2O + log_k -7.8026 + -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2 +# Enthalpy of formation: -1074.07 kJ/mol + -analytic -7.0053e+001 -1.1017e-002 4.4742e+003 2.0421e+001 6.9836e+001 +# -Range: 0-300 + +NpO2(OH)2 + NpO2(OH)2 +2.0000 H+ = + 1.0000 NpO2++ + 2.0000 H2O + log_k 5.9851 + -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2 +# Enthalpy of formation: -1377.16 kJ/mol + -analytic -2.7351e+001 -1.5987e-003 3.8301e+003 8.4735e+000 5.9773e+001 +# -Range: 0-300 + +NpO2OH(am) + NpO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 NpO2+ + log_k 4.2364 + -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am) +# Enthalpy of formation: -1224.16 kJ/mol + -analytic -3.8824e+000 6.7122e-003 2.5390e+003 -9.7040e-001 3.9619e+001 +# -Range: 0-300 + +Okenite + CaSi2O4(OH)2:H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O + log_k 10.3816 + -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite +# Enthalpy of formation: -749.641 kcal/mol + -analytic -7.7353e+001 1.5091e-002 1.3023e+004 2.1337e+001 -1.1831e+006 +# -Range: 0-300 + +Orpiment + As2S3 +6.0000 H2O = + 2.0000 H2AsO3- + 3.0000 HS- + 5.0000 H+ + log_k -79.4159 + -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment +# Enthalpy of formation: -169.423 kJ/mol + -analytic -3.3964e+002 -1.4977e-001 -1.5711e+004 1.4448e+002 -2.4505e+002 +# -Range: 0-300 + +Otavite + CdCO3 +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HCO3- + log_k -1.7712 + -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite +# Enthalpy of formation: 0 kcal/mol + +Ottemannite + Sn2S3 +3.0000 H+ = + 1.0000 Sn++ + 1.0000 Sn++++ + 3.0000 HS- + log_k -46.2679 + -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite +# Enthalpy of formation: -63 kcal/mol + -analytic -6.2863e+001 -5.9171e-002 -1.3469e+004 3.2092e+001 -2.2870e+002 +# -Range: 0-200 + +Oxychloride-Mg + Mg2Cl(OH)3:4H2O +3.0000 H+ = + 1.0000 Cl- + 2.0000 Mg++ + 7.0000 H2O + log_k 25.8319 + -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg +# Enthalpy of formation: 0 kcal/mol + +P + P +1.5000 H2O +1.2500 O2 = + 1.0000 HPO4-- + 2.0000 H+ + log_k 132.1032 + -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P +# Enthalpy of formation: 0 kJ/mol + -analytic -9.2727e+001 -6.8342e-002 4.3465e+004 4.0156e+001 6.7826e+002 +# -Range: 0-300 + +Paragonite + NaAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Na+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O + log_k 17.5220 + -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite +# Enthalpy of formation: -1416.96 kcal/mol + -analytic 3.5507e+001 -1.0720e-002 1.3519e+004 -2.2283e+001 -4.5657e+005 +# -Range: 0-300 + +Paralaurionite + PbClOH +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Pb++ + log_k 0.2035 + -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite +# Enthalpy of formation: -460.417 kJ/mol + -analytic -1.1245e+001 -1.0520e-002 -5.3551e+002 6.6175e+000 -9.0896e+000 +# -Range: 0-200 + +Pargasite + NaCa2Al3Mg4Si6O22(OH)2 +22.0000 H+ = + 1.0000 Na+ + 2.0000 Ca++ + 3.0000 Al+++ + 4.0000 Mg++ + 6.0000 SiO2 + 12.0000 H2O + log_k 101.9939 + -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite +# Enthalpy of formation: -3016.62 kcal/mol + -analytic -6.7889e+001 -3.7817e-002 5.0493e+004 9.2705e+000 -1.0163e+006 +# -Range: 0-300 + +Parsonsite + Pb2UO2(PO4)2:2H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 HPO4-- + 2.0000 Pb++ + log_k -27.7911 + -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite +# Enthalpy of formation: 0 kcal/mol + +Pb + Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ + log_k 47.1871 + -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb +# Enthalpy of formation: 0 kJ/mol + -analytic -3.1784e+001 -1.4816e-002 1.4984e+004 1.3383e+001 2.3381e+002 +# -Range: 0-300 + +Pb(H2PO4)2 + Pb(H2PO4)2 = + 1.0000 Pb++ + 2.0000 H+ + 2.0000 HPO4-- + log_k -9.8400 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Pb(IO3)2 + Pb(IO3)2 = + 1.0000 Pb++ + 2.0000 IO3- + log_k -12.5173 + -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2 +# Enthalpy of formation: -495.525 kJ/mol + -analytic -5.3573e+000 -1.4164e-002 -3.6236e+003 3.7209e+000 -6.1532e+001 +# -Range: 0-200 + +Pb(N3)2(mono) + Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- + log_k -8.3583 + -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono) +# Enthalpy of formation: 478.251 kJ/mol + -analytic 6.0051e+001 -1.1168e-002 -7.0041e+003 -1.6812e+001 -1.1896e+002 +# -Range: 0-200 + +Pb(N3)2(orth) + Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- + log_k -8.7963 + -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth) +# Enthalpy of formation: 476.139 kJ/mol + -analytic 5.9779e+001 -1.1215e-002 -7.1081e+003 -1.6732e+001 -1.2073e+002 +# -Range: 0-200 + +Pb(Thiocyanate)2 + Pb(Thiocyanate)2 = + 1.0000 Pb++ + 2.0000 Thiocyanate- + log_k -0.0910 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 +# Enthalpy of formation: 151.212 kJ/mol + -analytic 7.4247e+000 -1.6226e-002 0.0000e+000 0.0000e+000 -2.3938e+005 +# -Range: 0-200 + +Pb2Cl2CO3 + Pb2Cl2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ + log_k -9.6180 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 +# Enthalpy of formation: 0 kcal/mol + +Pb2Cl5NH4 + Pb2Cl5NH4 = + 1.0000 H+ + 1.0000 NH3 + 2.0000 Pb++ + 5.0000 Cl- + log_k -19.6100 + -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 +# Enthalpy of formation: -1034.51 kJ/mol + -analytic 1.3149e+001 -4.8598e-002 -9.8473e+003 5.9552e+000 -1.6723e+002 +# -Range: 0-200 + +Pb2O(N3)2 + Pb2O(N3)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 N3- + 2.0000 Pb++ + log_k -13.7066 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2 +# Enthalpy of formation: 0 kcal/mol + +Pb2SiO4 + Pb2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Pb++ + log_k 18.0370 + -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 +# Enthalpy of formation: -1363.55 kJ/mol + -analytic 2.7287e+002 6.3875e-002 -3.7001e+003 -1.0568e+002 -6.2927e+001 +# -Range: 0-200 + +Pb3(PO4)2 + Pb3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Pb++ + log_k -19.9744 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Pb3SO6 + Pb3SO6 +4.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 3.0000 Pb++ + log_k 10.5981 + -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6 +# Enthalpy of formation: -1399.17 kJ/mol + -analytic -5.3308e+000 -1.8639e-002 3.0245e+003 4.5760e+000 5.1362e+001 +# -Range: 0-200 + +Pb4Cl2(OH)6 + Pb4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Pb++ + 6.0000 H2O + log_k 17.2793 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6 +# Enthalpy of formation: 0 kcal/mol + +Pb4O(PO4)2 + Pb4O(PO4)2 +4.0000 H+ = + 1.0000 H2O + 2.0000 HPO4-- + 4.0000 Pb++ + log_k -12.5727 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Pb4SO7 + Pb4SO7 +6.0000 H+ = + 1.0000 SO4-- + 3.0000 H2O + 4.0000 Pb++ + log_k 21.7354 + -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7 +# Enthalpy of formation: -1626.87 kJ/mol + -analytic -2.6884e+001 -2.1429e-002 6.8390e+003 1.2951e+001 1.1614e+002 +# -Range: 0-200 + +PbBr2 + PbBr2 = + 1.0000 Pb++ + 2.0000 Br- + log_k -5.2413 + -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2 +# Enthalpy of formation: -278.47 kJ/mol + -analytic 3.0977e+001 -1.6567e-002 -4.2879e+003 -6.8329e+000 -7.2825e+001 +# -Range: 0-200 + +PbBrF + PbBrF = + 1.0000 Br- + 1.0000 F- + 1.0000 Pb++ + log_k -8.0418 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF +# Enthalpy of formation: 0 kcal/mol + +PbCO3.PbO + PbCO3.PbO +3.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Pb++ + log_k 9.6711 + -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO +# Enthalpy of formation: -918.502 kJ/mol + -analytic -4.2160e+001 -1.4124e-002 3.8661e+003 1.7404e+001 6.5667e+001 +# -Range: 0-200 + +PbF2 + PbF2 = + 1.0000 Pb++ + 2.0000 F- + log_k -5.2047 + -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2 +# Enthalpy of formation: -663.937 kJ/mol + -analytic -2.2712e+002 -7.9552e-002 5.2198e+003 9.2173e+001 8.1516e+001 +# -Range: 0-300 + +PbFCl + PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ + log_k -8.9820 + -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl +# Enthalpy of formation: -534.692 kJ/mol + -analytic 6.1688e+000 -2.0732e-002 -3.4666e+003 1.0697e+000 -5.8869e+001 +# -Range: 0-200 + +PbHPO4 + PbHPO4 = + 1.0000 HPO4-- + 1.0000 Pb++ + log_k -15.7275 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: 0 kcal/mol + +PbI2 + PbI2 = + 1.0000 Pb++ + 2.0000 I- + log_k -8.0418 + -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2 +# Enthalpy of formation: -175.456 kJ/mol + -analytic 1.5277e+001 -2.0582e-002 -5.1256e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +PbSO4(NH3)2 + PbSO4(NH3)2 = + 1.0000 Pb++ + 1.0000 SO4-- + 2.0000 NH3 + log_k -2.0213 + -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2 +# Enthalpy of formation: -1099.64 kJ/mol + -analytic 3.5718e-001 -1.0192e-002 -2.0095e+003 2.9853e+000 -3.4124e+001 +# -Range: 0-200 + +PbSO4(NH3)4 + PbSO4(NH3)4 = + 1.0000 Pb++ + 1.0000 SO4-- + 4.0000 NH3 + log_k 1.5024 + -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4 +# Enthalpy of formation: -1265.18 kJ/mol + -analytic -4.1080e+001 -7.2307e-003 6.6637e+001 1.7984e+001 1.1460e+000 +# -Range: 0-200 + +PbSeO4 + PbSeO4 = + 1.0000 Pb++ + 1.0000 SeO4-- + log_k -6.9372 + -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4 +# Enthalpy of formation: -609.125 kJ/mol + -analytic 3.1292e+001 -1.4192e-002 -3.0980e+003 -9.5448e+000 -5.2618e+001 +# -Range: 0-200 + +Pd + Pd +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pd++ + log_k 12.0688 + -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd +# Enthalpy of formation: 0 kcal/mol + -analytic -6.2530e+001 -1.9774e-002 6.7013e+003 2.3441e+001 1.0459e+002 +# -Range: 0-300 + +PdO + PdO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pd++ + log_k 0.0643 + -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO +# Enthalpy of formation: -20.4 kcal/mol + -analytic -8.8921e+001 -1.9031e-002 3.8537e+003 3.3028e+001 6.0159e+001 +# -Range: 0-300 + +Penroseite + NiSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Ni++ + 2.0000 H+ + 2.0000 Se-- + log_k -98.8004 + -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite +# Enthalpy of formation: -26 kcal/mol + -analytic -4.7339e+001 -1.2035e-002 -2.3589e+004 1.2624e+001 -3.6808e+002 +# -Range: 0-300 + +Pentahydrite + MgSO4:5H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 5.0000 H2O + log_k -1.3872 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite +# Enthalpy of formation: 0 kcal/mol + +Periclase + MgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ + log_k 21.3354 + -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase +# Enthalpy of formation: -143.8 kcal/mol + -analytic -8.8465e+001 -1.8390e-002 1.0414e+004 3.2469e+001 1.6253e+002 +# -Range: 0-300 + +Petalite + LiAlSi4O10 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 4.0000 SiO2 + log_k -3.8153 + -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite +# Enthalpy of formation: -4886.15 kJ/mol + -analytic -6.6355e+000 2.4316e-002 1.5949e+004 -1.3341e+001 -2.2265e+006 +# -Range: 0-300 + +Phlogopite + KAlMg3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Mg++ + 3.0000 SiO2 + 6.0000 H2O + log_k 37.4400 + -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite +# Enthalpy of formation: -1488.07 kcal/mol + -analytic -8.7730e+001 -1.7253e-002 2.3748e+004 2.4465e+001 -8.9045e+005 +# -Range: 0-300 + +Phosgenite + Pb2(CO3)Cl2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ + log_k -9.6355 + -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite +# Enthalpy of formation: -1071.34 kJ/mol + -analytic 3.4909e+000 -2.9365e-002 -4.6327e+003 4.5068e+000 -7.8671e+001 +# -Range: 0-200 + +Picromerite + K2Mg(SO4)2:6H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 6.0000 H2O + log_k -4.4396 + -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite +# Enthalpy of formation: 0 kcal/mol + +Pirssonite + Na2Ca(CO3)2:2H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 Na+ + log_k 11.3230 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite +# Enthalpy of formation: 0 kcal/mol + +Plattnerite + PbO2 +4.0000 H+ = + 1.0000 Pb++++ + 2.0000 H2O + log_k -7.9661 + -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite +# Enthalpy of formation: -277.363 kJ/mol + +Plumbogummite + PbAl3(PO4)2(OH)5:H2O +7.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 3.0000 Al+++ + 6.0000 H2O + log_k -8.1463 + -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite +# Enthalpy of formation: 0 kcal/mol + +Pm + Pm +3.0000 H+ +0.7500 O2 = + 1.0000 Pm+++ + 1.5000 H2O + log_k 180.6737 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm +# Enthalpy of formation: 0 kcal/mol + +Pm(OH)3 + Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O + log_k 17.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Pm(OH)3(am) + Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O + log_k 18.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Pm2(CO3)3 + Pm2(CO3)3 +3.0000 H+ = + 2.0000 Pm+++ + 3.0000 HCO3- + log_k -3.5636 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Pm2O3 + Pm2O3 +6.0000 H+ = + 2.0000 Pm+++ + 3.0000 H2O + log_k 48.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 +# Enthalpy of formation: 0 kcal/mol + +PmF3:.5H2O + PmF3:.5H2O = + 0.5000 H2O + 1.0000 Pm+++ + 3.0000 F- + log_k -18.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +PmPO4:10H2O + PmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pm+++ + 10.0000 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Polydymite + Ni3S4 +2.0000 H+ = + 1.0000 S2-- + 2.0000 HS- + 3.0000 Ni++ + log_k -48.9062 + -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite +# Enthalpy of formation: -78.014 kcal/mol + -analytic -1.8030e+001 -4.6945e-002 -1.1557e+004 8.8339e+000 -1.9625e+002 +# -Range: 0-200 + +Polyhalite + K2MgCa2(SO4)4:2H2O = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 H2O + 2.0000 K+ + 4.0000 SO4-- + log_k -14.3124 + -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite +# Enthalpy of formation: 0 kcal/mol + +Portlandite + Ca(OH)2 +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O + log_k 22.5552 + -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite +# Enthalpy of formation: -986.074 kJ/mol + -analytic -8.3848e+001 -1.8373e-002 9.3154e+003 3.2584e+001 1.4538e+002 +# -Range: 0-300 + +Pr + Pr +3.0000 H+ +0.7500 O2 = + 1.0000 Pr+++ + 1.5000 H2O + log_k 183.6893 + -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr +# Enthalpy of formation: 0 kJ/mol + -analytic -4.1136e+002 -7.5853e-002 7.9974e+004 1.4718e+002 -1.3148e+006 +# -Range: 0-300 + +Pr(OH)3 + Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O + log_k 19.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Pr(OH)3(am) + Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O + log_k 21.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Pr2(CO3)3 + Pr2(CO3)3 +3.0000 H+ = + 2.0000 Pr+++ + 3.0000 HCO3- + log_k -3.8136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Pr2O3 + Pr2O3 +6.0000 H+ = + 2.0000 Pr+++ + 3.0000 H2O + log_k 61.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 +# Enthalpy of formation: 0 kcal/mol + +PrF3:.5H2O + PrF3:.5H2O = + 0.5000 H2O + 1.0000 Pr+++ + 3.0000 F- + log_k -18.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +PrPO4:10H2O + PrPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pr+++ + 10.0000 H2O + log_k -12.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Prehnite + Ca2Al2Si3O10(OH)2 +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O + log_k 32.9305 + -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite +# Enthalpy of formation: -1481.65 kcal/mol + -analytic -3.5763e+001 -2.1396e-002 2.0167e+004 6.3554e+000 -7.4967e+005 +# -Range: 0-300 + +Przhevalskite + Pb(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -20.0403 + -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite +# Enthalpy of formation: -1087.51 kcal/mol + -analytic -2.9817e+001 -4.0756e-002 1.0077e+003 7.4885e+000 1.7122e+001 +# -Range: 0-200 + +Pseudowollastonite + CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 + log_k 13.9997 + -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite +# Enthalpy of formation: -388.9 kcal/mol + -analytic 2.6691e+001 6.3323e-003 5.5723e+003 -1.1822e+001 -3.6038e+005 +# -Range: 0-300 + +Pu + Pu +4.0000 H+ +1.0000 O2 = + 1.0000 Pu++++ + 2.0000 H2O + log_k 170.3761 + -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu +# Enthalpy of formation: 0 kJ/mol + -analytic -1.9321e+002 -3.4314e-002 6.6737e+004 6.3552e+001 -6.4737e+005 +# -Range: 0-300 + +Pu(HPO4)2 + Pu(HPO4)2 = + 1.0000 Pu++++ + 2.0000 HPO4-- + log_k -27.7025 + -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 +# Enthalpy of formation: -3086.61 kJ/mol + -analytic -3.6565e+002 -1.3961e-001 7.9105e+003 1.4265e+002 1.2354e+002 +# -Range: 0-300 + +Pu(OH)3 + Pu(OH)3 +3.0000 H+ = + 1.0000 Pu+++ + 3.0000 H2O + log_k 22.4499 + -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3 +# Enthalpy of formation: -1301 kJ/mol + -analytic -6.1342e+001 -8.6952e-003 9.7733e+003 2.1664e+001 1.5252e+002 +# -Range: 0-300 + +Pu(OH)4 + Pu(OH)4 +4.0000 H+ = + 1.0000 Pu++++ + 4.0000 H2O + log_k 0.7578 + -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 +# Enthalpy of formation: -1610.59 kJ/mol + -analytic -9.3473e+001 -1.0579e-002 6.5974e+003 3.0415e+001 1.0297e+002 +# -Range: 0-300 + +Pu2O3 + Pu2O3 +6.0000 H+ = + 2.0000 Pu+++ + 3.0000 H2O + log_k 48.1332 + -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3 +# Enthalpy of formation: -1680.36 kJ/mol + -analytic -8.7831e+001 -1.9784e-002 2.0832e+004 2.9096e+001 3.2509e+002 +# -Range: 0-300 + +PuF3 + PuF3 = + 1.0000 Pu+++ + 3.0000 F- + log_k -10.1872 + -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3 +# Enthalpy of formation: -1551.33 kJ/mol + -analytic -3.1104e+002 -1.0854e-001 8.7435e+003 1.2279e+002 1.3653e+002 +# -Range: 0-300 + +PuF4 + PuF4 = + 1.0000 Pu++++ + 4.0000 F- + log_k -13.2091 + -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4 +# Enthalpy of formation: -1777.24 kJ/mol + -analytic -4.3072e+002 -1.4500e-001 1.4076e+004 1.6709e+002 2.1977e+002 +# -Range: 0-300 + +PuO2 + PuO2 +4.0000 H+ = + 1.0000 Pu++++ + 2.0000 H2O + log_k -7.3646 + -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2 +# Enthalpy of formation: -1055.69 kJ/mol + -analytic -7.1933e+001 -1.1841e-002 4.4494e+003 2.1491e+001 6.9450e+001 +# -Range: 0-300 + +PuO2(OH)2 + PuO2(OH)2 +2.0000 H+ = + 1.0000 PuO2++ + 2.0000 H2O + log_k 3.5499 + -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2 +# Enthalpy of formation: -1357.52 kJ/mol + -analytic -2.6536e+001 -1.6542e-003 2.8262e+003 8.5277e+000 4.4108e+001 +# -Range: 0-300 + +PuO2HPO4 + PuO2HPO4 = + 1.0000 HPO4-- + 1.0000 PuO2++ + log_k -12.6074 + -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4 +# Enthalpy of formation: -2103.55 kJ/mol + -analytic -1.6296e+002 -6.6166e-002 3.0557e+003 6.4577e+001 4.7729e+001 +# -Range: 0-300 + +PuO2OH(am) + PuO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 PuO2+ + log_k 5.4628 + -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am) +# Enthalpy of formation: -1157.53 kJ/mol + -analytic -3.1316e+000 6.7573e-003 2.6884e+003 -9.8622e-001 4.1951e+001 +# -Range: 0-300 + +Pyrite + FeS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Fe++ + 1.7500 HS- + log_k -24.6534 + -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite +# Enthalpy of formation: -41 kcal/mol + -analytic -2.4195e+002 -8.7948e-002 -6.2911e+002 9.9248e+001 -9.7454e+000 +# -Range: 0-300 + +Pyrolusite + MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- + log_k -17.6439 + -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite +# Enthalpy of formation: -520.031 kJ/mol + -analytic -1.1541e+002 -4.1665e-002 -1.8960e+003 4.7094e+001 -2.9551e+001 +# -Range: 0-300 + +Pyromorphite + Pb5(PO4)3Cl +3.0000 H+ = + 1.0000 Cl- + 3.0000 HPO4-- + 5.0000 Pb++ + log_k -47.8954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite +# Enthalpy of formation: 0 kcal/mol + +Pyromorphite-OH + Pb5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Pb++ + log_k -26.2653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH +# Enthalpy of formation: 0 kcal/mol + +Pyrophyllite + Al2Si4O10(OH)2 +6.0000 H+ = + 2.0000 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 0.4397 + -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite +# Enthalpy of formation: -1345.31 kcal/mol + -analytic 1.1066e+001 1.2707e-002 1.6417e+004 -1.9596e+001 -1.8791e+006 +# -Range: 0-300 + +Pyrrhotite + FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- + log_k -3.7193 + -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite +# Enthalpy of formation: -24 kcal/mol + -analytic -1.5785e+002 -5.2258e-002 3.9711e+003 6.3195e+001 6.2012e+001 +# -Range: 0-300 + +Quartz + SiO2 = + 1.0000 SiO2 + log_k -3.9993 + -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz +# Enthalpy of formation: -217.65 kcal/mol + -analytic 7.7698e-002 1.0612e-002 3.4651e+003 -4.3551e+000 -7.2138e+005 +# -Range: 0-300 + +Ra + Ra +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ra++ + log_k 141.3711 + -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra +# Enthalpy of formation: 0 kJ/mol + -analytic 4.9867e+001 5.9412e-003 4.0293e+004 -1.8356e+001 6.8421e+002 +# -Range: 0-200 + +Ra(NO3)2 + Ra(NO3)2 = + 1.0000 Ra++ + 2.0000 NO3- + log_k -2.2419 + -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2 +# Enthalpy of formation: -991.706 kJ/mol + -analytic 2.2001e+001 -9.5263e-003 -3.9389e+003 -3.3143e+000 -6.6896e+001 +# -Range: 0-200 + +RaCl2:2H2O + RaCl2:2H2O = + 1.0000 Ra++ + 2.0000 Cl- + 2.0000 H2O + log_k -0.7647 + -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O +# Enthalpy of formation: -1466.07 kJ/mol + -analytic -2.5033e+001 -1.8918e-002 -1.5713e+003 1.4213e+001 -2.6673e+001 +# -Range: 0-200 + +RaSO4 + RaSO4 = + 1.0000 Ra++ + 1.0000 SO4-- + log_k -10.4499 + -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4 +# Enthalpy of formation: -1477.51 kJ/mol + -analytic 4.8025e+001 -1.1376e-002 -5.1347e+003 -1.5306e+001 -8.7211e+001 +# -Range: 0-200 + +Rankinite + Ca3Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O + log_k 51.9078 + -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite +# Enthalpy of formation: -941.7 kcal/mol + -analytic -9.6393e+001 -1.6592e-002 2.4832e+004 3.2541e+001 -9.4630e+005 +# -Range: 0-300 + +Rb + Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ + log_k 71.1987 + -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb +# Enthalpy of formation: 0 kJ/mol + -analytic -2.1179e+001 -8.7978e-003 2.0934e+004 1.0011e+001 3.2667e+002 +# -Range: 0-300 + +Rb2UO4 + Rb2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Rb+ + log_k 34.0089 + -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4 +# Enthalpy of formation: -1922.7 kJ/mol + -analytic -3.8205e+001 3.1862e-003 1.0973e+004 1.3925e+001 1.8636e+002 +# -Range: 0-200 + +Re + Re +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 ReO4- + log_k 105.9749 + -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re +# Enthalpy of formation: 0 kJ/mol + -analytic 1.4535e+001 -2.9877e-002 2.9910e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +Realgar + AsS +2.0000 H2O = + 0.5000 S2O4-- + 1.0000 AsH3 + 1.0000 H+ + log_k -60.2768 + -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar +# Enthalpy of formation: -71.406 kJ/mol + +Rhodochrosite + MnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mn++ + log_k -0.1928 + -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite +# Enthalpy of formation: -212.521 kcal/mol + -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001 +# -Range: 0-300 + +Rhodonite + MnSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ + 1.0000 SiO2 + log_k 9.7301 + -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite +# Enthalpy of formation: -1319.42 kJ/mol + -analytic 2.0585e+001 4.9941e-003 4.5816e+003 -9.8212e+000 -3.0658e+005 +# -Range: 0-300 + +Ripidolite-14A + Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O + log_k 60.9638 + -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A +# Enthalpy of formation: -1947.87 kcal/mol + -analytic -1.8376e+002 -6.1934e-002 3.2458e+004 6.2290e+001 5.0653e+002 +# -Range: 0-300 + +Ripidolite-7A + Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O + log_k 64.3371 + -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A +# Enthalpy of formation: -1944.56 kcal/mol + -analytic -1.9557e+002 -6.3779e-002 3.3634e+004 6.7057e+001 5.2489e+002 +# -Range: 0-300 + +Romarchite + SnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sn++ + log_k 1.3625 + -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite +# Enthalpy of formation: -68.34 kcal/mol + -analytic -6.3187e+001 -1.5821e-002 2.2786e+003 2.4900e+001 3.5574e+001 +# -Range: 0-300 + +Ru + Ru +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ru++ + log_k 16.6701 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru +# Enthalpy of formation: 0 kJ/mol + +Ru(OH)3:H2O(am) + Ru(OH)3:H2O +3.0000 H+ = + 1.0000 Ru+++ + 4.0000 H2O + log_k 1.6338 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am) +# Enthalpy of formation: 0 kcal/mol + +RuBr3 + RuBr3 = + 1.0000 Ru+++ + 3.0000 Br- + log_k 3.1479 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3 +# Enthalpy of formation: -147.76 kJ/mol + +RuCl3 + RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- + log_k 10.8215 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3 +# Enthalpy of formation: -221.291 kJ/mol + +RuI3 + RuI3 = + 1.0000 Ru+++ + 3.0000 I- + log_k -12.4614 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3 +# Enthalpy of formation: -58.425 kJ/mol + +RuO2 + RuO2 +2.0000 H+ = + 1.0000 Ru(OH)2++ + log_k -5.4835 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2 +# Enthalpy of formation: -307.233 kJ/mol + +RuO2:2H2O(am) + RuO2:2H2O +2.0000 H+ = + 1.0000 Ru(OH)2++ + 2.0000 H2O + log_k 0.9045 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am) +# Enthalpy of formation: 0 kcal/mol + +RuO4 + RuO4 = + 1.0000 RuO4 + log_k -0.9636 + -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4 +# Enthalpy of formation: -244.447 kJ/mol + +RuSe2 + RuSe2 +2.0000 H2O = + 1.0000 Ru(OH)2++ + 2.0000 H+ + 2.0000 Se-- + log_k -113.7236 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 +# Enthalpy of formation: -146.274 kJ/mol + +Rutherfordine + UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ + log_k -4.1064 + -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine +# Enthalpy of formation: -1689.53 kJ/mol + -analytic -8.8224e+001 -3.1434e-002 2.6675e+003 3.4161e+001 4.1650e+001 +# -Range: 0-300 + +Rutile + TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 + log_k -9.6452 + -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile +# Enthalpy of formation: -226.107 kcal/mol + +S + S +1.0000 H2O = + 0.5000 O2 + 1.0000 H+ + 1.0000 HS- + log_k -45.0980 + -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S +# Enthalpy of formation: 0 kJ/mol + -analytic -8.8928e+001 -2.8454e-002 -1.1516e+004 3.6747e+001 -1.7966e+002 +# -Range: 0-300 + +Safflorite + CoAs2 +2.0000 H2O +1.0000 H+ +0.5000 O2 = + 1.0000 AsH3 + 1.0000 Co++ + 1.0000 H2AsO3- + log_k -3.6419 + -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite +# Enthalpy of formation: -23.087 kcal/mol + +Saleeite + Mg(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -19.4575 + -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite +# Enthalpy of formation: -1189.61 kcal/mol + -analytic -6.0028e+001 -4.4391e-002 3.9168e+003 1.6428e+001 6.6533e+001 +# -Range: 0-200 + +Sanbornite + BaSi2O5 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 SiO2 + log_k 9.4753 + -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite +# Enthalpy of formation: -2547.8 kJ/mol + -analytic -2.5381e+001 1.2999e-002 1.2330e+004 2.1053e+000 -1.3913e+006 +# -Range: 0-300 + +Sanidine_high + KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 + log_k 0.9239 + -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high +# Enthalpy of formation: -946.538 kcal/mol + -analytic -3.4889e+000 1.4495e-002 1.2856e+004 -9.8978e+000 -1.6572e+006 +# -Range: 0-300 + +Saponite-Ca + Ca.165Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.2900 + -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca +# Enthalpy of formation: -1436.51 kcal/mol + -analytic -4.6904e+001 6.2555e-003 2.2572e+004 5.3198e+000 -1.5725e+006 +# -Range: 0-300 + +Saponite-Cs + Cs.33Si3.67Al.33Mg3O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Cs+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 25.8528 + -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs +# Enthalpy of formation: -1438.44 kcal/mol + -analytic -7.7732e+001 -3.6418e-005 2.3346e+004 1.7578e+001 -1.6319e+006 +# -Range: 0-300 + +Saponite-H + H.33Mg3Al.33Si3.67O10(OH)2 +6.9900 H+ = + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 25.3321 + -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H +# Enthalpy of formation: -1416.94 kcal/mol + -analytic -3.9828e+001 8.9566e-003 2.2165e+004 2.3941e+000 -1.5933e+006 +# -Range: 0-300 + +Saponite-K + K.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.0075 + -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K +# Enthalpy of formation: -1437.74 kcal/mol + -analytic 3.2113e+001 1.8392e-002 1.7918e+004 -2.2874e+001 -1.3542e+006 +# -Range: 0-300 + +Saponite-Mg + Mg3.165Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 3.1650 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.2523 + -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg +# Enthalpy of formation: -1432.79 kcal/mol + -analytic 9.8888e+000 1.4320e-002 1.9418e+004 -1.5259e+001 -1.3716e+006 +# -Range: 0-300 + +Saponite-Na + Na.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.3459 + -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na +# Enthalpy of formation: -1435.61 kcal/mol + -analytic -6.7611e+001 4.7327e-003 2.3586e+004 1.2868e+001 -1.6493e+006 +# -Range: 0-300 + +Sb + Sb +1.5000 H2O +0.7500 O2 = + 1.0000 Sb(OH)3 + log_k 52.7918 + -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb +# Enthalpy of formation: 0 kJ/mol + +Sb(OH)3 + Sb(OH)3 = + 1.0000 Sb(OH)3 + log_k -7.0953 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Sb2O3 + Sb2O3 +3.0000 H2O = + 2.0000 Sb(OH)3 + log_k -8.9600 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 +# Enthalpy of formation: 0 kcal/mol + -analytic 2.3982e+000 -7.6326e-005 -3.3787e+003 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +Sb2O4 + Sb2O4 +3.0000 H2O = + 0.5000 O2 + 2.0000 Sb(OH)3 + log_k -39.6139 + -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4 +# Enthalpy of formation: -907.251 kJ/mol + +Sb2O5 + Sb2O5 +3.0000 H2O = + 1.0000 O2 + 2.0000 Sb(OH)3 + log_k -46.9320 + -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 +# Enthalpy of formation: -971.96 kJ/mol + +Sb4O6(cubic) + Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 + log_k -19.6896 + -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic) +# Enthalpy of formation: -1440.02 kJ/mol + +Sb4O6(orthorhombic) + Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 + log_k -17.0442 + -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic) +# Enthalpy of formation: -1417.44 kJ/mol + +SbBr3 + SbBr3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Br- + 3.0000 H+ + log_k 1.0554 + -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3 +# Enthalpy of formation: -259.197 kJ/mol + +SbCl3 + SbCl3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Cl- + 3.0000 H+ + log_k 0.5878 + -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3 +# Enthalpy of formation: -382.12 kJ/mol + +Sc + Sc +3.0000 H+ +0.7500 O2 = + 1.0000 Sc+++ + 1.5000 H2O + log_k 167.2700 + -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc +# Enthalpy of formation: 0 kJ/mol + -analytic -6.6922e+001 -2.9150e-002 5.4559e+004 2.4189e+001 8.5137e+002 +# -Range: 0-300 + +Scacchite + MnCl2 = + 1.0000 Mn++ + 2.0000 Cl- + log_k 8.7785 + -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite +# Enthalpy of formation: -481.302 kJ/mol + -analytic -2.3476e+002 -8.2437e-002 9.0088e+003 9.6128e+001 1.4064e+002 +# -Range: 0-300 + +Schoepite + UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite +# Enthalpy of formation: -1826.1 kJ/mol + -analytic 1.3645e+001 1.0884e-002 2.5412e+003 -8.3167e+000 3.9649e+001 +# -Range: 0-300 + +Schoepite-dehy(.393) + UO3:.393H2O +2.0000 H+ = + 1.0000 UO2++ + 1.3930 H2O + log_k 6.7243 + -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393) +# Enthalpy of formation: -1347.9 kJ/mol + -analytic -5.6487e+001 -3.0358e-003 5.7044e+003 1.8179e+001 9.6887e+001 +# -Range: 0-200 + +Schoepite-dehy(.648) + UO3:.648H2O +2.0000 H+ = + 1.0000 UO2++ + 1.6480 H2O + log_k 6.2063 + -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648) +# Enthalpy of formation: -1424.6 kJ/mol + -analytic -6.3010e+001 -3.0276e-003 5.8033e+003 2.0471e+001 9.8569e+001 +# -Range: 0-200 + +Schoepite-dehy(.85) + UO3:.85H2O +2.0000 H+ = + 1.0000 UO2++ + 1.8500 H2O + log_k 5.0970 + -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) +# Enthalpy of formation: -1491.4 kJ/mol + -analytic -6.7912e+001 -3.0420e-003 5.5690e+003 2.2323e+001 9.4593e+001 +# -Range: 0-200 + +Schoepite-dehy(.9) + UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O + log_k 5.0167 + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9) +# Enthalpy of formation: -1506.3 kJ/mol + -analytic -1.5998e+001 -2.0144e-003 3.2910e+003 4.2751e+000 5.1358e+001 +# -Range: 0-300 + +Schoepite-dehy(1.0) + UO3:H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + log_k 5.1031 + -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0) +# Enthalpy of formation: -1533.2 kJ/mol + -analytic -7.2080e+001 -3.0503e-003 5.8024e+003 2.3695e+001 9.8557e+001 +# -Range: 0-200 + +Scolecite + CaAl2Si3O10:3H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O + log_k 15.8767 + -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite +# Enthalpy of formation: -6048.92 kJ/mol + -analytic 5.0656e+001 -3.1485e-003 1.0574e+004 -2.5663e+001 -5.2769e+005 +# -Range: 0-300 + +Se + Se +1.0000 H2O +1.0000 O2 = + 1.0000 SeO3-- + 2.0000 H+ + log_k 26.1436 + -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se +# Enthalpy of formation: 0 kJ/mol + -analytic -9.5144e+001 -6.5681e-002 1.0736e+004 4.2358e+001 1.6755e+002 +# -Range: 0-300 + +Se2O5 + Se2O5 +2.0000 H2O = + 1.0000 SeO3-- + 1.0000 SeO4-- + 4.0000 H+ + log_k 9.5047 + -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5 +# Enthalpy of formation: -98.8 kcal/mol + -analytic 1.1013e+002 -2.4491e-002 -5.6147e+002 -3.6960e+001 -9.5719e+000 +# -Range: 0-200 + +SeCl4 + SeCl4 +3.0000 H2O = + 1.0000 SeO3-- + 4.0000 Cl- + 6.0000 H+ + log_k 14.4361 + -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4 +# Enthalpy of formation: -45.1 kcal/mol + -analytic -4.0215e+002 -1.8323e-001 1.3074e+004 1.7267e+002 2.0413e+002 +# -Range: 0-300 + +SeO3 + SeO3 +1.0000 H2O = + 1.0000 SeO4-- + 2.0000 H+ + log_k 19.2015 + -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3 +# Enthalpy of formation: -40.7 kcal/mol + -analytic -1.4199e+002 -6.4398e-002 9.5505e+003 5.9941e+001 1.4907e+002 +# -Range: 0-300 + +Sellaite + MgF2 = + 1.0000 Mg++ + 2.0000 F- + log_k -9.3843 + -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite +# Enthalpy of formation: -1124.2 kJ/mol + -analytic -2.6901e+002 -8.5487e-002 6.8237e+003 1.0595e+002 1.0656e+002 +# -Range: 0-300 + +Sepiolite + Mg4Si6O15(OH)2:6H2O +8.0000 H+ = + 4.0000 Mg++ + 6.0000 SiO2 + 11.0000 H2O + log_k 30.4439 + -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite +# Enthalpy of formation: -2418 kcal/mol + -analytic 1.8690e+001 4.7544e-002 2.6765e+004 -2.5301e+001 -2.6498e+006 +# -Range: 0-300 + +Shcherbinaite + V2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 VO2+ + log_k -1.4520 + -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite +# Enthalpy of formation: -1550.6 kJ/mol + -analytic -1.4791e+002 -2.2464e-002 6.6865e+003 5.2832e+001 1.0438e+002 +# -Range: 0-300 + +Si + Si +1.0000 O2 = + 1.0000 SiO2 + log_k 148.9059 + -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si +# Enthalpy of formation: 0 kJ/mol + -analytic -5.7245e+002 -7.6302e-002 8.3516e+004 2.0045e+002 -2.8494e+006 +# -Range: 0-300 + +SiO2(am) + SiO2 = + 1.0000 SiO2 + log_k -2.7136 + -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am) +# Enthalpy of formation: -214.568 kcal/mol + -analytic 1.2109e+000 7.0767e-003 2.3634e+003 -3.4449e+000 -4.8591e+005 +# -Range: 0-300 + +Siderite + FeCO3 +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HCO3- + log_k -0.1920 + -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite +# Enthalpy of formation: -179.173 kcal/mol + -analytic -1.5990e+002 -4.9361e-002 5.4947e+003 6.3032e+001 8.5787e+001 +# -Range: 0-300 + +Sillimanite + Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O + log_k 16.3080 + -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite +# Enthalpy of formation: -615.099 kcal/mol + -analytic -7.1610e+001 -3.2196e-002 1.2493e+004 2.2449e+001 1.9496e+002 +# -Range: 0-300 + +Sklodowskite + Mg(H3O)2(UO2)2(SiO4)2:4H2O +6.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 2.0000 UO2++ + 10.0000 H2O + log_k 13.7915 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite +# Enthalpy of formation: 0 kcal/mol + +Sm + Sm +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sm++ + log_k 133.1614 + -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm +# Enthalpy of formation: 0 kJ/mol + -analytic -7.1599e+001 -2.0083e-002 4.2693e+004 2.7291e+001 6.6621e+002 +# -Range: 0-300 + +Sm(OH)3 + Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O + log_k 16.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Sm(OH)3(am) + Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O + log_k 18.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Sm2(CO3)3 + Sm2(CO3)3 +3.0000 H+ = + 2.0000 Sm+++ + 3.0000 HCO3- + log_k -3.5136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Sm2(SO4)3 + Sm2(SO4)3 = + 2.0000 Sm+++ + 3.0000 SO4-- + log_k -9.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 +# Enthalpy of formation: 0 kcal/mol + +Sm2O3 + Sm2O3 +6.0000 H+ = + 2.0000 Sm+++ + 3.0000 H2O + log_k 42.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 +# Enthalpy of formation: 0 kcal/mol + +SmF3:.5H2O + SmF3:.5H2O = + 0.5000 H2O + 1.0000 Sm+++ + 3.0000 F- + log_k -17.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +SmPO4:10H2O + SmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Sm+++ + 10.0000 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Smectite-high-Fe-Mg +# Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O + Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O + log_k 17.4200 + -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg +# Enthalpy of formation: -1351.39 kcal/mol + -analytic -9.6102e+000 1.2551e-003 1.8157e+004 -7.9862e+000 -1.3005e+006 +# -Range: 0-300 + +Smectite-low-Fe-Mg +# Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O + Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O + log_k 11.0405 + -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg +# Enthalpy of formation: -1352.12 kcal/mol + -analytic -1.7003e+001 6.9848e-003 1.8359e+004 -6.8896e+000 -1.6637e+006 +# -Range: 0-300 + +Smithsonite + ZnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Zn++ + log_k 0.4633 + -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite +# Enthalpy of formation: -194.26 kcal/mol + -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001 +# -Range: 0-300 + +Sn + Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ + log_k 47.8615 + -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn +# Enthalpy of formation: 0 kcal/mol + -analytic -1.3075e+002 -3.3807e-002 1.9548e+004 5.0382e+001 -1.3868e+005 +# -Range: 0-300 + +Sn(OH)2 + Sn(OH)2 +2.0000 H+ = + 1.0000 Sn++ + 2.0000 H2O + log_k 1.8400 + -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 +# Enthalpy of formation: -560.774 kJ/mol + -analytic -6.1677e+001 -5.3258e-003 3.3656e+003 2.1748e+001 5.7174e+001 +# -Range: 0-200 + +Sn(SO4)2 + Sn(SO4)2 = + 1.0000 Sn++++ + 2.0000 SO4-- + log_k 16.0365 + -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2 +# Enthalpy of formation: -389.4 kcal/mol + -analytic 1.7787e+001 -5.1758e-002 3.7671e+003 4.1861e-001 6.3965e+001 +# -Range: 0-200 + +Sn3S4 + Sn3S4 +4.0000 H+ = + 1.0000 Sn++++ + 2.0000 Sn++ + 4.0000 HS- + log_k -61.9790 + -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 +# Enthalpy of formation: -88.5 kcal/mol + -analytic -8.1325e+001 -7.4589e-002 -1.7953e+004 4.1138e+001 -3.0484e+002 +# -Range: 0-200 + +SnBr2 + SnBr2 = + 1.0000 Sn++ + 2.0000 Br- + log_k -1.4369 + -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2 +# Enthalpy of formation: -62.15 kcal/mol + -analytic 2.5384e+001 -1.7350e-002 -2.6653e+003 -5.1400e+000 -4.5269e+001 +# -Range: 0-200 + +SnBr4 + SnBr4 = + 1.0000 Sn++++ + 4.0000 Br- + log_k 11.1272 + -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4 +# Enthalpy of formation: -377.391 kJ/mol + -analytic 1.3516e+001 -5.5193e-002 -8.1888e+001 5.7935e+000 -1.3940e+000 +# -Range: 0-200 + +SnCl2 + SnCl2 = + 1.0000 Sn++ + 2.0000 Cl- + log_k 0.3225 + -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2 +# Enthalpy of formation: -79.1 kcal/mol + -analytic 7.9717e+000 -2.1475e-002 -1.1676e+003 1.0749e+000 -1.9829e+001 +# -Range: 0-200 + +SnSO4 + SnSO4 = + 1.0000 SO4-- + 1.0000 Sn++ + log_k -23.9293 + -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4 +# Enthalpy of formation: -242.5 kcal/mol + -analytic 3.0046e+001 -1.4238e-002 -7.5915e+003 -9.8122e+000 -1.2892e+002 +# -Range: 0-200 + +SnSe + SnSe = + 1.0000 Se-- + 1.0000 Sn++ + log_k -32.9506 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe +# Enthalpy of formation: -21.2 kcal/mol + -analytic 4.2342e+000 9.5462e-004 -8.0009e+003 -4.2997e+000 -1.3587e+002 +# -Range: 0-200 + +SnSe2 + SnSe2 = + 1.0000 Sn++++ + 2.0000 Se-- + log_k -66.6570 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 +# Enthalpy of formation: -29.8 kcal/mol + -analytic -3.6819e+001 -2.0966e-002 -1.5197e+004 1.1070e+001 -2.5806e+002 +# -Range: 0-200 + +Soddyite + (UO2)2SiO4:2H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O + log_k 0.3920 + -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite +# Enthalpy of formation: 0 kcal/mol + +Sphaerocobaltite + CoCO3 +1.0000 H+ = + 1.0000 Co++ + 1.0000 HCO3- + log_k -0.2331 + -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite +# Enthalpy of formation: -171.459 kcal/mol + -analytic -1.5709e+002 -4.8957e-002 5.3158e+003 6.2075e+001 8.2995e+001 +# -Range: 0-300 + +Sphalerite + ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ + log_k -11.4400 + -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite +# Enthalpy of formation: -49 kcal/mol + -analytic -1.5497e+002 -4.8953e-002 1.7850e+003 6.1472e+001 2.7899e+001 +# -Range: 0-300 + +Spinel + Al2MgO4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Al+++ + 4.0000 H2O + log_k 37.6295 + -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel +# Enthalpy of formation: -546.847 kcal/mol + -analytic -3.3895e+002 -8.3595e-002 2.9251e+004 1.2260e+002 4.5654e+002 +# -Range: 0-300 + +Spinel-Co + Co3O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 H2O + log_k -6.4852 + -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co +# Enthalpy of formation: -891 kJ/mol + -analytic -3.2239e+002 -8.0782e-002 1.4635e+004 1.1755e+002 2.2846e+002 +# -Range: 0-300 + +Spodumene + LiAlSi2O6 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 2.0000 SiO2 + log_k 6.9972 + -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene +# Enthalpy of formation: -3054.75 kJ/mol + -analytic -9.8111e+000 2.1191e-003 9.6920e+003 -3.0484e+000 -7.8822e+005 +# -Range: 0-300 + +Sr + Sr +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sr++ + log_k 141.7816 + -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr +# Enthalpy of formation: 0 kJ/mol + -analytic -1.6271e+002 -3.1212e-002 5.1520e+004 5.9178e+001 -4.8390e+005 +# -Range: 0-300 + +Sr(NO3)2 + Sr(NO3)2 = + 1.0000 Sr++ + 2.0000 NO3- + log_k 1.1493 + -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2 +# Enthalpy of formation: -978.311 kJ/mol + -analytic 2.8914e+000 -1.2487e-002 -1.4872e+003 2.8124e+000 -2.5256e+001 +# -Range: 0-200 + +Sr(NO3)2:4H2O + Sr(NO3)2:4H2O = + 1.0000 Sr++ + 2.0000 NO3- + 4.0000 H2O + log_k 0.6976 + -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O +# Enthalpy of formation: -2155.79 kJ/mol + -analytic -8.4518e+001 -9.1155e-003 1.0856e+003 3.4061e+001 1.8464e+001 +# -Range: 0-200 + +Sr(OH)2 + Sr(OH)2 +2.0000 H+ = + 1.0000 Sr++ + 2.0000 H2O + log_k 27.5229 + -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2 +# Enthalpy of formation: -968.892 kJ/mol + -analytic -5.1871e+001 -2.9123e-003 1.0175e+004 1.8643e+001 1.7280e+002 +# -Range: 0-200 + +Sr2SiO4 + Sr2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Sr++ + log_k 42.8076 + -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4 +# Enthalpy of formation: -2306.61 kJ/mol + -analytic 3.0319e+001 2.0204e-003 1.2729e+004 -1.1584e+001 -1.9480e+005 +# -Range: 0-300 + +Sr3(AsO4)2 + Sr3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Sr++ + log_k 20.6256 + -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2 +# Enthalpy of formation: -3319.49 kJ/mol + -analytic -8.4749e+001 -2.9367e-002 9.5849e+003 3.3126e+001 1.6279e+002 +# -Range: 0-200 + +SrBr2 + SrBr2 = + 1.0000 Sr++ + 2.0000 Br- + log_k 13.1128 + -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2 +# Enthalpy of formation: -718.808 kJ/mol + -analytic -1.8512e+002 -7.2423e-002 7.6861e+003 7.8401e+001 1.1999e+002 +# -Range: 0-300 + +SrBr2:6H2O + SrBr2:6H2O = + 1.0000 Sr++ + 2.0000 Br- + 6.0000 H2O + log_k 3.6678 + -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O +# Enthalpy of formation: -2532.31 kJ/mol + -analytic -2.2470e+002 -6.7920e-002 4.9432e+003 9.3758e+001 7.7200e+001 +# -Range: 0-300 + +SrBr2:H2O + SrBr2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Br- + log_k 9.6057 + -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O +# Enthalpy of formation: -1032.17 kJ/mol + -analytic -1.9103e+002 -7.1402e-002 6.6358e+003 8.0673e+001 1.0360e+002 +# -Range: 0-300 + +SrCl2 + SrCl2 = + 1.0000 Sr++ + 2.0000 Cl- + log_k 7.9389 + -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2 +# Enthalpy of formation: -829.976 kJ/mol + -analytic -2.0097e+002 -7.6193e-002 7.0396e+003 8.4050e+001 1.0991e+002 +# -Range: 0-300 + +SrCl2:2H2O + SrCl2:2H2O = + 1.0000 Sr++ + 2.0000 Cl- + 2.0000 H2O + log_k 3.3248 + -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O +# Enthalpy of formation: -1439.01 kJ/mol + -analytic -2.1551e+002 -7.4349e-002 5.9400e+003 8.9330e+001 9.2752e+001 +# -Range: 0-300 + +SrCl2:6H2O + SrCl2:6H2O = + 1.0000 Sr++ + 2.0000 Cl- + 6.0000 H2O + log_k 1.5038 + -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O +# Enthalpy of formation: -2624.79 kJ/mol + -analytic -1.3225e+002 -1.8260e-002 3.7077e+003 5.1224e+001 6.3008e+001 +# -Range: 0-200 + +SrCl2:H2O + SrCl2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Cl- + log_k 4.7822 + -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O +# Enthalpy of formation: -1137.68 kJ/mol + -analytic -2.1825e+002 -7.7851e-002 6.5957e+003 9.0555e+001 1.0298e+002 +# -Range: 0-300 + +SrCrO4 + SrCrO4 = + 1.0000 CrO4-- + 1.0000 Sr++ + log_k -3.8849 + -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4 +# Enthalpy of formation: -341.855 kcal/mol + -analytic 2.3424e+001 -1.5589e-002 -2.1393e+003 -6.2628e+000 -3.6337e+001 +# -Range: 0-200 + +SrF2 + SrF2 = + 1.0000 Sr++ + 2.0000 F- + log_k -8.5400 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 +# Enthalpy of formation: 0 kcal/mol + +SrHPO4 + SrHPO4 = + 1.0000 HPO4-- + 1.0000 Sr++ + log_k -6.2416 + -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4 +# Enthalpy of formation: -1823.19 kJ/mol + -analytic 5.4057e+000 -1.8533e-002 -8.2021e+002 -1.3667e+000 -1.3930e+001 +# -Range: 0-200 + +SrI2 + SrI2 = + 1.0000 Sr++ + 2.0000 I- + log_k 19.2678 + -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2 +# Enthalpy of formation: -561.494 kJ/mol + -analytic -1.8168e+002 -7.2083e-002 9.0759e+003 7.7577e+001 1.4167e+002 +# -Range: 0-300 + +SrO + SrO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ + log_k 41.8916 + -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO +# Enthalpy of formation: -592.871 kJ/mol + -analytic -5.8463e+001 -1.4240e-002 1.4417e+004 2.2725e+001 2.2499e+002 +# -Range: 0-300 + +SrS + SrS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sr++ + log_k 14.7284 + -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS +# Enthalpy of formation: -473.63 kJ/mol + -analytic -1.3048e+002 -4.4837e-002 7.8429e+003 5.3442e+001 1.2242e+002 +# -Range: 0-300 + +SrSeO4 + SrSeO4 = + 1.0000 SeO4-- + 1.0000 Sr++ + log_k -4.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 +# Enthalpy of formation: 0 kcal/mol + +SrSiO3 + SrSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 1.0000 Sr++ + log_k 14.8438 + -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3 +# Enthalpy of formation: -1634.83 kJ/mol + -analytic 2.2592e+001 6.0821e-003 5.9982e+003 -1.0213e+001 -3.9529e+005 +# -Range: 0-300 + +SrUO4(alpha) + SrUO4 +4.0000 H+ = + 1.0000 Sr++ + 1.0000 UO2++ + 2.0000 H2O + log_k 19.1650 + -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) +# Enthalpy of formation: -1989.6 kJ/mol + -analytic -7.4169e+001 -1.6686e-002 9.8721e+003 2.6345e+001 1.5407e+002 +# -Range: 0-300 + +SrZrO3 + SrZrO3 +4.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ + 1.0000 Zr(OH)2++ + log_k -131.4664 + -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3 +# Enthalpy of formation: -629.677 kcal/mol + -analytic -5.8512e+001 -9.5738e-003 -3.5254e+004 1.9459e+001 -5.9865e+002 +# -Range: 0-200 + +Starkeyite + MgSO4:4H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 4.0000 H2O + log_k -0.9999 + -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite +# Enthalpy of formation: 0 kcal/mol + +Stibnite + Sb2S3 +6.0000 H2O = + 2.0000 Sb(OH)3 + 3.0000 H+ + 3.0000 HS- + log_k -53.1100 + -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite +# Enthalpy of formation: 0 kcal/mol + -analytic 2.5223e+001 -5.9186e-002 -2.0860e+004 3.6892e+000 -3.2551e+002 +# -Range: 0-300 + +Stilbite + Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O +8.7200 H+ = + 0.0060 K+ + 0.1360 Na+ + 1.0190 Ca++ + 2.1800 Al+++ + 6.8200 SiO2 + 11.6900 H2O + log_k 1.0545 + -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite +# Enthalpy of formation: -11005.7 kJ/mol + -analytic -2.4483e+001 3.0987e-002 2.8013e+004 -1.5802e+001 -3.4491e+006 +# -Range: 0-300 + +Stilleite + ZnSe = + 1.0000 Se-- + 1.0000 Zn++ + log_k -23.9693 + -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite +# Enthalpy of formation: -37.97 kcal/mol + -analytic -6.1948e+001 -1.7004e-002 -2.4498e+003 2.0712e+001 -3.8209e+001 +# -Range: 0-300 + +Strengite + FePO4:2H2O +1.0000 H+ = + 1.0000 Fe+++ + 1.0000 HPO4-- + 2.0000 H2O + log_k -11.3429 + -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite +# Enthalpy of formation: -1876.23 kJ/mol + -analytic -2.7752e+002 -9.4014e-002 7.6862e+003 1.0846e+002 1.2002e+002 +# -Range: 0-300 + +Strontianite + SrCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Sr++ + log_k -0.3137 + -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite +# Enthalpy of formation: -294.6 kcal/mol + -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001 +# -Range: 0-300 + +Sylvite + KCl = + 1.0000 Cl- + 1.0000 K+ + log_k 0.8459 + -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite +# Enthalpy of formation: -104.37 kcal/mol + -analytic -8.1204e+001 -3.3074e-002 8.2819e+002 3.6014e+001 1.2947e+001 +# -Range: 0-300 + +Syngenite + K2Ca(SO4)2:H2O = + 1.0000 Ca++ + 1.0000 H2O + 2.0000 K+ + 2.0000 SO4-- + log_k -7.6001 + -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite +# Enthalpy of formation: 0 kcal/mol + +Tachyhydrite + Mg2CaCl6:12H2O = + 1.0000 Ca++ + 2.0000 Mg++ + 6.0000 Cl- + 12.0000 H2O + log_k 17.1439 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite +# Enthalpy of formation: 0 kcal/mol + +Talc + Mg3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 + log_k 21.1383 + -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc +# Enthalpy of formation: -1410.92 kcal/mol + -analytic 1.1164e+001 2.4724e-002 1.9810e+004 -1.7568e+001 -1.8241e+006 +# -Range: 0-300 + +Tarapacaite + K2CrO4 = + 1.0000 CrO4-- + 2.0000 K+ + log_k -0.4037 + -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite +# Enthalpy of formation: -335.4 kcal/mol + -analytic 2.7953e+001 -1.0863e-002 -2.7589e+003 -6.4154e+000 -4.6859e+001 +# -Range: 0-200 + +Tb + Tb +3.0000 H+ +0.7500 O2 = + 1.0000 Tb+++ + 1.5000 H2O + log_k 181.4170 + -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb +# Enthalpy of formation: 0 kJ/mol + -analytic -5.2354e+001 -2.6920e-002 5.8391e+004 1.8555e+001 9.1115e+002 +# -Range: 0-300 + +Tb(OH)3 + Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O + log_k 15.6852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Tb(OH)3(am) + Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O + log_k 18.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Tb2(CO3)3 + Tb2(CO3)3 +3.0000 H+ = + 2.0000 Tb+++ + 3.0000 HCO3- + log_k -3.2136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Tb2O3 + Tb2O3 +6.0000 H+ = + 2.0000 Tb+++ + 3.0000 H2O + log_k 47.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 +# Enthalpy of formation: 0 kcal/mol + +TbF3:.5H2O + TbF3:.5H2O = + 0.5000 H2O + 1.0000 Tb+++ + 3.0000 F- + log_k -16.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +TbPO4:10H2O + TbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tb+++ + 10.0000 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Tc + Tc +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 TcO4- + log_k 93.5811 + -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc +# Enthalpy of formation: 0 kJ/mol + -analytic 2.2670e+001 -1.2050e-002 3.0174e+004 -8.4053e+000 -5.2577e+005 +# -Range: 0-300 + +Tc(OH)2 + Tc(OH)2 +3.0000 H+ +0.2500 O2 = + 1.0000 Tc+++ + 2.5000 H2O + log_k 5.2714 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2 +# Enthalpy of formation: 0 kcal/mol + +Tc(OH)3 + Tc(OH)3 +3.0000 H+ = + 1.0000 Tc+++ + 3.0000 H2O + log_k -9.2425 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Tc2O7 + Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- + log_k 13.1077 + -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7 +# Enthalpy of formation: -1120.16 kJ/mol + -analytic 8.7535e+001 1.5366e-002 -1.1919e+003 -3.0317e+001 -2.0271e+001 +# -Range: 0-200 + +Tc2S7 + Tc2S7 +8.0000 H2O = + 2.0000 TcO4- + 7.0000 HS- + 9.0000 H+ + log_k -230.2410 + -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 +# Enthalpy of formation: -615 kJ/mol + -analytic 2.4560e+002 -4.3355e-002 -8.4192e+004 -7.2967e+001 -1.4298e+003 +# -Range: 0-200 + +Tc3O4 + Tc3O4 +9.0000 H+ +0.2500 O2 = + 3.0000 Tc+++ + 4.5000 H2O + log_k -19.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4 +# Enthalpy of formation: 0 kcal/mol + +Tc4O7 + Tc4O7 +10.0000 H+ = + 2.0000 Tc+++ + 2.0000 TcO++ + 5.0000 H2O + log_k -26.0149 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7 +# Enthalpy of formation: 0 kcal/mol + +TcO2:2H2O(am) + TcO2:2H2O +2.0000 H+ = + 1.0000 TcO++ + 3.0000 H2O + log_k -4.2319 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am) +# Enthalpy of formation: 0 kcal/mol + +TcO3 + TcO3 +1.0000 H2O = + 1.0000 TcO4-- + 2.0000 H+ + log_k -23.1483 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3 +# Enthalpy of formation: -540 kJ/mol + +TcOH + TcOH +3.0000 H+ +0.5000 O2 = + 1.0000 Tc+++ + 2.0000 H2O + log_k 24.9009 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH +# Enthalpy of formation: 0 kcal/mol + +TcS2 + TcS2 +1.0000 H2O = + 1.0000 TcO++ + 2.0000 HS- + log_k -65.9742 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2 +# Enthalpy of formation: -224 kJ/mol + +TcS3 + TcS3 +4.0000 H2O = + 1.0000 TcO4-- + 3.0000 HS- + 5.0000 H+ + log_k -119.5008 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3 +# Enthalpy of formation: -276 kJ/mol + +Tenorite + CuO +2.0000 H+ = + 1.0000 Cu++ + 1.0000 H2O + log_k 7.6560 + -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite +# Enthalpy of formation: -37.2 kcal/mol + -analytic -8.9899e+001 -1.8886e-002 6.0346e+003 3.3517e+001 9.4191e+001 +# -Range: 0-300 + +Tephroite + Mn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mn++ + log_k 23.0781 + -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite +# Enthalpy of formation: -1730.47 kJ/mol + -analytic -3.2440e+001 -1.1023e-002 8.8910e+003 1.1691e+001 1.3875e+002 +# -Range: 0-300 + +Th + Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O + log_k 209.6028 + -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th +# Enthalpy of formation: 0 kJ/mol + -analytic -2.8256e+001 -1.1963e-002 6.8870e+004 4.2068e+000 1.0747e+003 +# -Range: 0-300 + +Th(NO3)4:5H2O + Th(NO3)4:5H2O = + 1.0000 Th++++ + 4.0000 NO3- + 5.0000 H2O + log_k 1.7789 + -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O +# Enthalpy of formation: -3007.35 kJ/mol + -analytic -1.2480e+002 -2.0405e-002 5.1601e+003 4.6613e+001 8.7669e+001 +# -Range: 0-200 + +Th(OH)4 + Th(OH)4 +4.0000 H+ = + 1.0000 Th++++ + 4.0000 H2O + log_k 9.6543 + -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4 +# Enthalpy of formation: -423.527 kcal/mol + -analytic -1.4031e+002 -9.2493e-003 1.2345e+004 4.4990e+001 2.0968e+002 +# -Range: 0-200 + +Th(SO4)2 + Th(SO4)2 = + 1.0000 Th++++ + 2.0000 SO4-- + log_k -20.3006 + -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 +# Enthalpy of formation: -2542.12 kJ/mol + -analytic -8.4525e+000 -3.5442e-002 0.0000e+000 0.0000e+000 -1.1540e+005 +# -Range: 0-200 + +Th2S3 + Th2S3 +5.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 HS- + log_k 95.2290 + -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 +# Enthalpy of formation: -1082.89 kJ/mol + -analytic -3.2969e+002 -1.1090e-001 4.6877e+004 1.2152e+002 7.3157e+002 +# -Range: 0-300 + +Th2Se3 + Th2Se3 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 Se-- + log_k 59.1655 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 +# Enthalpy of formation: -224 kcal/mol + -analytic -1.0083e+001 6.0240e-003 3.4039e+004 -1.8884e+001 5.7804e+002 +# -Range: 0-200 + +Th7S12 + Th7S12 +16.0000 H+ +1.0000 O2 = + 2.0000 H2O + 7.0000 Th++++ + 12.0000 HS- + log_k 204.0740 + -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 +# Enthalpy of formation: -4136.58 kJ/mol + -analytic -2.1309e+002 -1.4149e-001 9.8550e+004 5.2042e+001 1.6736e+003 +# -Range: 0-200 + +ThBr4 + ThBr4 = + 1.0000 Th++++ + 4.0000 Br- + log_k 34.0803 + -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4 +# Enthalpy of formation: -964.803 kJ/mol + -analytic 2.9902e+001 -3.3109e-002 1.0988e+004 -9.2209e+000 1.8657e+002 +# -Range: 0-200 + +ThCl4 + ThCl4 = + 1.0000 Th++++ + 4.0000 Cl- + log_k 23.8491 + -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 +# Enthalpy of formation: -283.519 kcal/mol + -analytic -5.9340e+000 -4.1640e-002 9.8623e+003 3.6804e+000 1.6748e+002 +# -Range: 0-200 + +ThF4 + ThF4 = + 1.0000 Th++++ + 4.0000 F- + log_k -29.9946 + -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4 +# Enthalpy of formation: -501.371 kcal/mol + -analytic -4.2622e+002 -1.4222e-001 9.4201e+003 1.6446e+002 1.4712e+002 +# -Range: 0-300 + +ThF4:2.5H2O + ThF4:2.5H2O = + 1.0000 Th++++ + 2.5000 H2O + 4.0000 F- + log_k -31.8568 + -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O +# Enthalpy of formation: -2847.68 kJ/mol + -analytic -1.1284e+002 -4.5422e-002 -2.5781e+002 3.8547e+001 -4.3396e+000 +# -Range: 0-200 + +ThI4 + ThI4 = + 1.0000 Th++++ + 4.0000 I- + log_k 45.1997 + -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4 +# Enthalpy of formation: -663.811 kJ/mol + -analytic 1.4224e+000 -4.0379e-002 1.4193e+004 3.3137e+000 2.4102e+002 +# -Range: 0-200 + +ThS + ThS +3.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 HS- + 1.0000 Th++++ + log_k 96.0395 + -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS +# Enthalpy of formation: -394.993 kJ/mol + -analytic -1.3919e+001 -1.2372e-002 3.3883e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +ThS2 + ThS2 +2.0000 H+ = + 1.0000 Th++++ + 2.0000 HS- + log_k 10.7872 + -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2 +# Enthalpy of formation: -625.867 kJ/mol + -analytic -3.7691e+001 -2.3714e-002 8.4673e+003 1.0970e+001 1.4380e+002 +# -Range: 0-200 + +Thenardite + Na2SO4 = + 1.0000 SO4-- + 2.0000 Na+ + log_k -0.3091 + -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite +# Enthalpy of formation: -1387.87 kJ/mol + -analytic -2.1202e+002 -7.1613e-002 5.1083e+003 8.7244e+001 7.9773e+001 +# -Range: 0-300 + +Thermonatrite + Na2CO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Na+ + log_k 10.9623 + -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite +# Enthalpy of formation: -1428.78 kJ/mol + -analytic -1.4030e+002 -3.5263e-002 5.7840e+003 5.7528e+001 9.0295e+001 +# -Range: 0-300 + +Thorianite + ThO2 +4.0000 H+ = + 1.0000 Th++++ + 2.0000 H2O + log_k 1.8624 + -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite +# Enthalpy of formation: -1226.4 kJ/mol + -analytic -1.4249e+001 -2.4645e-003 4.3110e+003 -1.6605e-002 2.1598e+005 +# -Range: 0-300 + +Ti + Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 + log_k 149.2978 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti +# Enthalpy of formation: 0 kJ/mol + +Ti2O3 + Ti2O3 +4.0000 H2O +0.5000 O2 = + 2.0000 Ti(OH)4 + log_k 42.9866 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3 +# Enthalpy of formation: -1520.78 kJ/mol + +Ti3O5 + Ti3O5 +6.0000 H2O +0.5000 O2 = + 3.0000 Ti(OH)4 + log_k 34.6557 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5 +# Enthalpy of formation: -2459.24 kJ/mol + +TiB2 + TiB2 +5.0000 H2O +2.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 B(OH)3 + log_k 312.4194 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2 +# Enthalpy of formation: -323.883 kJ/mol + +TiBr3 + TiBr3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Br- + 3.0000 H+ + log_k 47.7190 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 +# Enthalpy of formation: -548.378 kJ/mol + +TiBr4 + TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ + log_k 32.9379 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4 +# Enthalpy of formation: -616.822 kJ/mol + +TiC + TiC +3.0000 H2O +2.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + 1.0000 Ti(OH)4 + log_k 181.8139 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiC +# Enthalpy of formation: -184.346 kJ/mol + +TiCl2 + TiCl2 +3.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 Cl- + 2.0000 H+ + log_k 70.9386 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2 +# Enthalpy of formation: -514.012 kJ/mol + +TiCl3 + TiCl3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Cl- + 3.0000 H+ + log_k 39.3099 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3 +# Enthalpy of formation: -720.775 kJ/mol + +TiF4(am) + TiF4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 F- + 4.0000 H+ + log_k -12.4409 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am) +# Enthalpy of formation: -1649.44 kJ/mol + +TiI4 + TiI4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 H+ + 4.0000 I- + log_k 34.5968 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4 +# Enthalpy of formation: -375.555 kJ/mol + +TiN + TiN +3.5000 H2O +0.2500 O2 = + 1.0000 NH3 + 1.0000 Ti(OH)4 + log_k 35.2344 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiN +# Enthalpy of formation: -338.304 kJ/mol + +TiO(alpha) + TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + log_k 61.1282 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha) +# Enthalpy of formation: -519.835 kJ/mol + +Tiemannite + HgSe = + 1.0000 Hg++ + 1.0000 Se-- + log_k -58.2188 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite +# Enthalpy of formation: -10.4 kcal/mol + -analytic -5.7618e+001 -1.3891e-002 -1.3223e+004 1.9351e+001 -2.0632e+002 +# -Range: 0-300 + +Titanite + CaTiSiO5 +2.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 SiO2 + 1.0000 Ti(OH)4 + log_k 719.5839 + -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite +# Enthalpy of formation: 0 kcal/mol + +Tl + Tl +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Tl+ + log_k 27.1743 + -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl +# Enthalpy of formation: 0 kJ/mol + -analytic -3.7066e+001 -7.8341e-003 9.4594e+003 1.4896e+001 -1.7904e+005 +# -Range: 0-300 + +Tm + Tm +3.0000 H+ +0.7500 O2 = + 1.0000 Tm+++ + 1.5000 H2O + log_k 181.7102 + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm +# Enthalpy of formation: 0 kJ/mol + -analytic -6.7440e+001 -2.8476e-002 5.9332e+004 2.3715e+001 -5.9611e+003 +# -Range: 0-300 + +Tm(OH)3 + Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O + log_k 14.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Tm(OH)3(am) + Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O + log_k 17.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Tm2(CO3)3 + Tm2(CO3)3 +3.0000 H+ = + 2.0000 Tm+++ + 3.0000 HCO3- + log_k -2.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Tm2O3 + Tm2O3 +6.0000 H+ = + 2.0000 Tm+++ + 3.0000 H2O + log_k 44.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 +# Enthalpy of formation: 0 kcal/mol + +TmF3:.5H2O + TmF3:.5H2O = + 0.5000 H2O + 1.0000 Tm+++ + 3.0000 F- + log_k -16.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +TmPO4:10H2O + TmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tm+++ + 10.0000 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Tobermorite-11A + Ca5Si6H11O22.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 10.5000 H2O + log_k 65.6121 + -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A +# Enthalpy of formation: -2556.42 kcal/mol + -analytic 7.9123e+001 3.9150e-002 2.9429e+004 -3.9191e+001 -2.4122e+006 +# -Range: 0-300 + +Tobermorite-14A + Ca5Si6H21O27.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 15.5000 H2O + log_k 63.8445 + -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A +# Enthalpy of formation: -2911.36 kcal/mol + -analytic -2.0789e+002 5.2472e-003 3.9698e+004 6.7797e+001 -2.7532e+006 +# -Range: 0-300 + +Tobermorite-9A + Ca5Si6H6O20 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 8.0000 H2O + log_k 69.0798 + -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A +# Enthalpy of formation: -2375.42 kcal/mol + -analytic -6.3384e+001 1.1722e-002 3.8954e+004 1.2268e+001 -2.8681e+006 +# -Range: 0-300 + +Todorokite + Mn7O12:3H2O +16.0000 H+ = + 1.0000 MnO4-- + 6.0000 Mn+++ + 11.0000 H2O + log_k -45.8241 + -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite +# Enthalpy of formation: 0 kcal/mol + +Torbernite + Cu(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Cu++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -20.3225 + -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite +# Enthalpy of formation: -1065.74 kcal/mol + -analytic -6.7128e+001 -4.5878e-002 3.5071e+003 1.9682e+001 5.9579e+001 +# -Range: 0-200 + +Tremolite + Ca2Mg5Si8O22(OH)2 +14.0000 H+ = + 2.0000 Ca++ + 5.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 + log_k 61.2367 + -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite +# Enthalpy of formation: -2944.04 kcal/mol + -analytic 8.5291e+001 4.6337e-002 3.9465e+004 -5.4414e+001 -3.1913e+006 +# -Range: 0-300 + +Trevorite + NiFe2O4 +8.0000 H+ = + 1.0000 Ni++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 9.7876 + -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite +# Enthalpy of formation: -1081.15 kJ/mol + -analytic -1.4322e+002 -2.9429e-002 1.4518e+004 4.5698e+001 2.4658e+002 +# -Range: 0-200 + +Tridymite + SiO2 = + 1.0000 SiO2 + log_k -3.8278 + -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite +# Enthalpy of formation: -909.065 kJ/mol + -analytic 3.1594e+002 6.9315e-002 -1.1358e+004 -1.2219e+002 -1.9299e+002 +# -Range: 0-200 + +Troilite + FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- + log_k -3.8184 + -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite +# Enthalpy of formation: -101.036 kJ/mol + -analytic -1.6146e+002 -5.3170e-002 4.0461e+003 6.4620e+001 6.3183e+001 +# -Range: 0-300 + +Trona-K + K2NaH(CO3)2:2H2O +1.0000 H+ = + 1.0000 Na+ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 K+ + log_k 11.5891 + -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K +# Enthalpy of formation: 0 kcal/mol + +Tsumebite + Pb2Cu(PO4)(OH)3:3H2O +4.0000 H+ = + 1.0000 Cu++ + 1.0000 HPO4-- + 2.0000 Pb++ + 6.0000 H2O + log_k 2.5318 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite +# Enthalpy of formation: 0 kcal/mol + +Tyuyamunite + Ca(UO2)2(VO4)2 = + 1.0000 Ca++ + 2.0000 UO2++ + 2.0000 VO4--- + log_k -53.3757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite +# Enthalpy of formation: -1164.52 kcal/mol + +U + U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 212.7800 + -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U +# Enthalpy of formation: 0 kJ/mol + -analytic -2.4912e+002 -4.7104e-002 8.1115e+004 8.7008e+001 -1.0158e+006 +# -Range: 0-300 + +U(CO3)2 + U(CO3)2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HCO3- + log_k 7.5227 + -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2 +# Enthalpy of formation: -1800.38 kJ/mol + -analytic -8.5952e+001 -2.5086e-002 1.0177e+004 2.7002e+001 1.7285e+002 +# -Range: 0-200 + +U(HPO4)2:4H2O + U(HPO4)2:4H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 4.0000 H2O + log_k -32.8650 + -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O +# Enthalpy of formation: -4334.82 kJ/mol + -analytic -3.8694e+002 -1.3874e-001 6.4882e+003 1.5099e+002 1.0136e+002 +# -Range: 0-300 + +U(OH)2SO4 + U(OH)2SO4 +2.0000 H+ = + 1.0000 SO4-- + 1.0000 U++++ + 2.0000 H2O + log_k -3.0731 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4 +# Enthalpy of formation: 0 kcal/mol + +U(SO3)2 + U(SO3)2 = + 1.0000 U++++ + 2.0000 SO3-- + log_k -36.7499 + -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2 +# Enthalpy of formation: -1883 kJ/mol + -analytic 5.8113e+001 -2.9981e-002 -7.0503e+003 -2.5175e+001 -1.1974e+002 +# -Range: 0-200 + +U(SO4)2 + U(SO4)2 = + 1.0000 U++++ + 2.0000 SO4-- + log_k -11.5178 + -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2 +# Enthalpy of formation: -2309.6 kJ/mol + -analytic 3.2215e+001 -2.8662e-002 7.1066e+002 -1.5190e+001 1.2057e+001 +# -Range: 0-200 + +U(SO4)2:4H2O + U(SO4)2:4H2O = + 1.0000 U++++ + 2.0000 SO4-- + 4.0000 H2O + log_k -11.5287 + -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O +# Enthalpy of formation: -3483.2 kJ/mol + -analytic -6.9548e+001 -2.9094e-002 3.8763e+003 2.1692e+001 6.5849e+001 +# -Range: 0-200 + +U(SO4)2:8H2O + U(SO4)2:8H2O = + 1.0000 U++++ + 2.0000 SO4-- + 8.0000 H2O + log_k -12.5558 + -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O +# Enthalpy of formation: -4662.6 kJ/mol + -analytic -1.7141e+002 -2.9548e-002 6.7423e+003 5.8614e+001 1.1455e+002 +# -Range: 0-200 + +U2C3 + U2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HCO3- + log_k 455.3078 + -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 +# Enthalpy of formation: -183.3 kJ/mol + -analytic -3.8340e+002 -1.5374e-001 1.5922e+005 1.4643e+002 -1.0584e+006 +# -Range: 0-300 + +U2F9 + U2F9 +2.0000 H2O = + 1.0000 U++++ + 1.0000 UO2+ + 4.0000 H+ + 9.0000 F- + log_k -45.5022 + -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9 +# Enthalpy of formation: -4015.92 kJ/mol + -analytic -8.8191e+002 -3.0477e-001 2.0493e+004 3.4690e+002 3.2003e+002 +# -Range: 0-300 + +U2O2Cl5 + U2O2Cl5 = + 1.0000 U++++ + 1.0000 UO2+ + 5.0000 Cl- + log_k 19.2752 + -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5 +# Enthalpy of formation: -2197.4 kJ/mol + -analytic -4.3945e+002 -1.6239e-001 2.1694e+004 1.7551e+002 3.3865e+002 +# -Range: 0-300 + +U2O3F6 + U2O3F6 +1.0000 H2O = + 2.0000 H+ + 2.0000 UO2++ + 6.0000 F- + log_k -2.5066 + -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6 +# Enthalpy of formation: -3579.2 kJ/mol + -analytic -3.2332e+001 -5.9519e-002 5.7857e+003 1.1372e+001 9.8260e+001 +# -Range: 0-200 + +U2S3 + U2S3 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HS- + log_k 6.5279 + -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3 +# Enthalpy of formation: -879 kJ/mol + -analytic -3.0494e+002 -1.0983e-001 1.3647e+004 1.2059e+002 2.1304e+002 +# -Range: 0-300 + +U2Se3 + U2Se3 +4.5000 O2 = + 2.0000 U+++ + 3.0000 SeO3-- + log_k 248.0372 + -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 +# Enthalpy of formation: -711 kJ/mol + -analytic 4.9999e+002 -1.6488e-002 6.4991e+004 -1.8795e+002 1.1035e+003 +# -Range: 0-200 + +U3As4 + U3As4 +5.2500 O2 +5.0000 H+ +1.5000 H2O = + 3.0000 U+++ + 4.0000 H2AsO3- + log_k 487.6802 + -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4 +# Enthalpy of formation: -720 kJ/mol + -analytic -9.0215e+002 -2.5804e-001 1.9974e+005 3.3331e+002 -2.4911e+006 +# -Range: 0-300 + +U3O5F8 + U3O5F8 +1.0000 H2O = + 2.0000 H+ + 3.0000 UO2++ + 8.0000 F- + log_k -2.7436 + -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8 +# Enthalpy of formation: -5192.95 kJ/mol + -analytic -7.7653e+002 -2.7294e-001 2.9180e+004 3.0599e+002 4.5556e+002 +# -Range: 0-300 + +U3P4 + U3P4 +7.2500 O2 +1.5000 H2O +1.0000 H+ = + 3.0000 U+++ + 4.0000 HPO4-- + log_k 827.5586 + -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 +# Enthalpy of formation: -843 kJ/mol + -analytic -2.7243e+003 -6.2927e-001 4.0130e+005 1.0021e+003 -7.6720e+006 +# -Range: 0-300 + +U3S5 + U3S5 +5.0000 H+ = + 1.0000 U++++ + 2.0000 U+++ + 5.0000 HS- + log_k -0.3680 + -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 +# Enthalpy of formation: -1431 kJ/mol + -analytic -1.1011e+002 -6.7959e-002 1.0369e+004 3.8481e+001 1.7611e+002 +# -Range: 0-200 + +U3Sb4 + U3Sb4 +9.0000 H+ +5.2500 O2 +1.5000 H2O = + 3.0000 U+++ + 4.0000 Sb(OH)3 + log_k 575.0349 + -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4 +# Enthalpy of formation: -451.9 kJ/mol + +U3Se4 + U3Se4 +6.2500 O2 +1.0000 H+ = + 0.5000 H2O + 3.0000 U+++ + 4.0000 SeO3-- + log_k 375.2823 + -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 +# Enthalpy of formation: -983 kJ/mol + -analytic 6.7219e+002 -2.2708e-002 1.0025e+005 -2.5317e+002 1.7021e+003 +# -Range: 0-200 + +U3Se5 + U3Se5 +7.2500 O2 +0.5000 H2O = + 1.0000 H+ + 3.0000 U+++ + 5.0000 SeO3-- + log_k 376.5747 + -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 +# Enthalpy of formation: -1130 kJ/mol + -analytic 8.3306e+002 -2.6526e-002 9.5737e+004 -3.1109e+002 1.6255e+003 +# -Range: 0-200 + +U4F17 + U4F17 +2.0000 H2O = + 1.0000 UO2+ + 3.0000 U++++ + 4.0000 H+ + 17.0000 F- + log_k -104.7657 + -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17 +# Enthalpy of formation: -7849.66 kJ/mol + -analytic -1.7466e+003 -5.9186e-001 4.0017e+004 6.8046e+002 6.2494e+002 +# -Range: 0-300 + +U5O12Cl + U5O12Cl +4.0000 H+ = + 1.0000 Cl- + 2.0000 H2O + 5.0000 UO2+ + log_k -18.7797 + -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl +# Enthalpy of formation: -5854.4 kJ/mol + -analytic -7.3802e+001 2.9180e-002 4.6804e+003 1.2371e+001 7.9503e+001 +# -Range: 0-200 + +UAs + UAs +2.0000 H+ +1.5000 O2 = + 1.0000 H2AsO3- + 1.0000 U+++ + log_k 149.0053 + -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs +# Enthalpy of formation: -234.3 kJ/mol + -analytic -5.0217e+001 -4.2992e-002 4.8480e+004 1.9964e+001 7.5650e+002 +# -Range: 0-300 + +UAs2 + UAs2 +2.2500 O2 +1.5000 H2O +1.0000 H+ = + 1.0000 U+++ + 2.0000 H2AsO3- + log_k 189.1058 + -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2 +# Enthalpy of formation: -252 kJ/mol + -analytic -8.7361e+001 -7.5252e-002 6.1445e+004 3.7485e+001 9.5881e+002 +# -Range: 0-300 + +UBr2Cl + UBr2Cl = + 1.0000 Cl- + 1.0000 U+++ + 2.0000 Br- + log_k 17.7796 + -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl +# Enthalpy of formation: -750.6 kJ/mol + -analytic 3.0364e+000 -3.2187e-002 5.2314e+003 2.7418e+000 8.8836e+001 +# -Range: 0-200 + +UBr2Cl2 + UBr2Cl2 = + 1.0000 U++++ + 2.0000 Br- + 2.0000 Cl- + log_k 26.2185 + -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2 +# Enthalpy of formation: -907.9 kJ/mol + -analytic 3.8089e+000 -3.8781e-002 1.0125e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +UBr3 + UBr3 = + 1.0000 U+++ + 3.0000 Br- + log_k 20.2249 + -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3 +# Enthalpy of formation: -698.7 kJ/mol + -analytic -2.4366e+002 -9.8651e-002 1.2538e+004 1.0151e+002 1.9572e+002 +# -Range: 0-300 + +UBr3Cl + UBr3Cl = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 Br- + log_k 29.1178 + -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl +# Enthalpy of formation: -852.3 kJ/mol + -analytic 1.1204e+001 -3.7109e-002 1.0473e+004 -2.4905e+000 1.7784e+002 +# -Range: 0-200 + +UBr4 + UBr4 = + 1.0000 U++++ + 4.0000 Br- + log_k 31.2904 + -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 +# Enthalpy of formation: -802.1 kJ/mol + -analytic -3.3800e+002 -1.2940e-001 2.0674e+004 1.3678e+002 3.2270e+002 +# -Range: 0-300 + +UBr5 + UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- + log_k 41.6312 + -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5 +# Enthalpy of formation: -810.4 kJ/mol + -analytic -3.2773e+002 -1.4356e-001 1.8709e+004 1.4117e+002 2.9204e+002 +# -Range: 0-300 + +UBrCl2 + UBrCl2 = + 1.0000 Br- + 1.0000 U+++ + 2.0000 Cl- + log_k 14.5048 + -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2 +# Enthalpy of formation: -812.1 kJ/mol + -analytic -5.3713e+000 -3.4256e-002 4.6251e+003 5.8875e+000 7.8542e+001 +# -Range: 0-200 + +UBrCl3 + UBrCl3 = + 1.0000 Br- + 1.0000 U++++ + 3.0000 Cl- + log_k 23.5258 + -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3 +# Enthalpy of formation: -967.3 kJ/mol + -analytic -5.6867e+000 -4.1166e-002 9.6664e+003 3.6579e+000 1.6415e+002 +# -Range: 0-200 + +UC + UC +2.0000 H+ +1.7500 O2 = + 0.5000 H2O + 1.0000 HCO3- + 1.0000 U+++ + log_k 194.8241 + -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC +# Enthalpy of formation: -97.9 kJ/mol + -analytic -4.6329e+001 -4.4600e-002 6.1417e+004 1.9566e+001 9.5836e+002 +# -Range: 0-300 + +UC1.94(alpha) + UC1.94 +2.6900 O2 +1.0600 H+ +0.4400 H2O = + 1.0000 U+++ + 1.9400 HCO3- + log_k 257.1619 + -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha) +# Enthalpy of formation: -85.324 kJ/mol + -analytic -5.8194e+002 -1.4610e-001 1.0917e+005 2.1638e+002 -1.6852e+006 +# -Range: 0-300 + +UCl2F2 + UCl2F2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 F- + log_k -3.5085 + -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2 +# Enthalpy of formation: -1466 kJ/mol + -analytic -3.9662e+002 -1.3879e-001 1.4710e+004 1.5562e+002 2.2965e+002 +# -Range: 0-300 + +UCl2I2 + UCl2I2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 I- + log_k 30.2962 + -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2 +# Enthalpy of formation: -768.8 kJ/mol + -analytic -1.2922e+001 -4.3178e-002 1.1219e+004 7.4562e+000 1.9052e+002 +# -Range: 0-200 + +UCl3 + UCl3 = + 1.0000 U+++ + 3.0000 Cl- + log_k 13.0062 + -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3 +# Enthalpy of formation: -863.7 kJ/mol + -analytic -2.6388e+002 -1.0241e-001 1.1629e+004 1.0846e+002 1.8155e+002 +# -Range: 0-300 + +UCl3F + UCl3F = + 1.0000 F- + 1.0000 U++++ + 3.0000 Cl- + log_k 10.3200 + -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F +# Enthalpy of formation: -1243 kJ/mol + -analytic -3.7971e+002 -1.3681e-001 1.7127e+004 1.5086e+002 2.6736e+002 +# -Range: 0-300 + +UCl3I + UCl3I = + 1.0000 I- + 1.0000 U++++ + 3.0000 Cl- + log_k 25.5388 + -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I +# Enthalpy of formation: -898.3 kJ/mol + -analytic -1.3362e+001 -4.3214e-002 1.0167e+004 7.1426e+000 1.7265e+002 +# -Range: 0-200 + +UCl4 + UCl4 = + 1.0000 U++++ + 4.0000 Cl- + log_k 21.9769 + -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4 +# Enthalpy of formation: -1018.8 kJ/mol + -analytic -3.6881e+002 -1.3618e-001 1.9685e+004 1.4763e+002 3.0727e+002 +# -Range: 0-300 + +UCl5 + UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- + log_k 37.3147 + -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5 +# Enthalpy of formation: -1039 kJ/mol + -analytic -3.6392e+002 -1.5133e-001 1.9617e+004 1.5376e+002 3.0622e+002 +# -Range: 0-300 + +UCl6 + UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- + log_k 57.5888 + -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6 +# Enthalpy of formation: -1066.5 kJ/mol + -analytic -4.5589e+002 -1.9203e-001 2.8029e+004 1.9262e+002 4.3750e+002 +# -Range: 0-300 + +UClF3 + UClF3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 F- + log_k -17.5122 + -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3 +# Enthalpy of formation: -1690 kJ/mol + -analytic -4.1346e+002 -1.4077e-001 1.2237e+004 1.6036e+002 1.9107e+002 +# -Range: 0-300 + +UClI3 + UClI3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 I- + log_k 35.2367 + -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3 +# Enthalpy of formation: -643.8 kJ/mol + -analytic -1.1799e+001 -4.3208e-002 1.2045e+004 7.8829e+000 2.0455e+002 +# -Range: 0-200 + +UF3 + UF3 = + 1.0000 U+++ + 3.0000 F- + log_k -19.4125 + -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 +# Enthalpy of formation: -1501.4 kJ/mol + -analytic -3.1530e+002 -1.0945e-001 6.1335e+003 1.2443e+002 9.5799e+001 +# -Range: 0-300 + +UF4 + UF4 = + 1.0000 U++++ + 4.0000 F- + log_k -29.2004 + -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4 +# Enthalpy of formation: -1914.2 kJ/mol + -analytic -4.2411e+002 -1.4147e-001 9.6621e+003 1.6352e+002 1.5089e+002 +# -Range: 0-300 + +UF4:2.5H2O + UF4:2.5H2O = + 1.0000 U++++ + 2.5000 H2O + 4.0000 F- + log_k -33.3685 + -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O +# Enthalpy of formation: -2671.47 kJ/mol + -analytic -4.4218e+002 -1.4305e-001 8.2922e+003 1.7118e+002 1.2952e+002 +# -Range: 0-300 + +UF5(alpha) + UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- + log_k -12.8376 + -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha) +# Enthalpy of formation: -2075.3 kJ/mol + -analytic -4.5126e+002 -1.6121e-001 1.1997e+004 1.8030e+002 1.8733e+002 +# -Range: 0-300 + +UF5(beta) + UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- + log_k -13.1718 + -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta) +# Enthalpy of formation: -2083.2 kJ/mol + -analytic -4.5020e+002 -1.6121e-001 1.1584e+004 1.8030e+002 1.8089e+002 +# -Range: 0-300 + +UF6 + UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- + log_k 17.4292 + -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6 +# Enthalpy of formation: -2197.7 kJ/mol + -analytic -5.8427e+002 -2.1223e-001 2.5296e+004 2.3440e+002 3.9489e+002 +# -Range: 0-300 + +UH3(beta) + UH3 +3.0000 H+ +1.5000 O2 = + 1.0000 U+++ + 3.0000 H2O + log_k 199.7683 + -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta) +# Enthalpy of formation: -126.98 kJ/mol + -analytic 5.2870e+001 4.2151e-003 6.0167e+004 -2.2701e+001 1.0217e+003 +# -Range: 0-200 + +UI3 + UI3 = + 1.0000 U+++ + 3.0000 I- + log_k 29.0157 + -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3 +# Enthalpy of formation: -467.4 kJ/mol + -analytic -2.4505e+002 -9.9867e-002 1.4579e+004 1.0301e+002 2.2757e+002 +# -Range: 0-300 + +UI4 + UI4 = + 1.0000 U++++ + 4.0000 I- + log_k 39.3102 + -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4 +# Enthalpy of formation: -518.8 kJ/mol + -analytic -3.4618e+002 -1.3227e-001 2.2320e+004 1.4145e+002 3.4839e+002 +# -Range: 0-300 + +UN + UN +3.0000 H+ = + 1.0000 NH3 + 1.0000 U+++ + log_k 41.7130 + -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN +# Enthalpy of formation: -290 kJ/mol + -analytic -1.6393e+002 -1.1679e-003 2.8845e+003 6.5637e+001 3.0122e+006 +# -Range: 0-300 + +UN1.59(alpha) + UN1.59 +1.8850 H2O +1.0000 H+ +0.0575 O2 = + 1.0000 UO2+ + 1.5900 NH3 + log_k 38.3930 + -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) +# Enthalpy of formation: -379.2 kJ/mol + -analytic 1.8304e+001 1.1109e-002 1.2064e+004 -9.5741e+000 2.0485e+002 +# -Range: 0-200 + +UN1.73(alpha) + UN1.73 +2.0950 H2O +1.0000 H+ = + 0.0475 O2 + 1.0000 UO2+ + 1.7300 NH3 + log_k 27.2932 + -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha) +# Enthalpy of formation: -398.5 kJ/mol + -analytic 1.0012e+001 1.0398e-002 8.9348e+003 -6.3817e+000 1.5172e+002 +# -Range: 0-200 + +UO2(AsO3)2 + UO2(AsO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H2AsO4- + log_k 6.9377 + -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2 +# Enthalpy of formation: -2156.6 kJ/mol + -analytic -1.6050e+002 -6.6472e-002 8.2129e+003 6.4533e+001 1.2820e+002 +# -Range: 0-300 + +UO2(IO3)2 + UO2(IO3)2 = + 1.0000 UO2++ + 2.0000 IO3- + log_k -7.2871 + -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2 +# Enthalpy of formation: -1461.28 kJ/mol + -analytic -2.7047e+001 -1.4267e-002 -1.5055e+001 9.7226e+000 -2.4640e-001 +# -Range: 0-200 + +UO2(NO3)2 + UO2(NO3)2 = + 1.0000 UO2++ + 2.0000 NO3- + log_k 11.9598 + -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2 +# Enthalpy of formation: -1351 kJ/mol + -analytic -1.2216e+001 -1.1261e-002 3.9895e+003 5.7166e+000 6.7751e+001 +# -Range: 0-200 + +UO2(NO3)2:2H2O + UO2(NO3)2:2H2O = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 NO3- + log_k 4.9446 + -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O +# Enthalpy of formation: -1978.7 kJ/mol + -analytic -1.3989e+002 -5.2130e-002 4.3758e+003 5.8868e+001 6.8322e+001 +# -Range: 0-300 + +UO2(NO3)2:3H2O + UO2(NO3)2:3H2O = + 1.0000 UO2++ + 2.0000 NO3- + 3.0000 H2O + log_k 3.7161 + -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O +# Enthalpy of formation: -2280.4 kJ/mol + -analytic -1.5037e+002 -5.2234e-002 4.0783e+003 6.3024e+001 6.3682e+001 +# -Range: 0-300 + +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = + 1.0000 UO2++ + 2.0000 NO3- + 6.0000 H2O + log_k 2.3189 + -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O +# Enthalpy of formation: -3167.5 kJ/mol + -analytic -1.4019e+002 -4.3682e-002 2.7842e+003 5.9070e+001 4.3486e+001 +# -Range: 0-300 + +UO2(NO3)2:H2O + UO2(NO3)2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 NO3- + log_k 8.5103 + -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O +# Enthalpy of formation: -1664 kJ/mol + -analytic -3.7575e+001 -1.1342e-002 3.7548e+003 1.4899e+001 6.3776e+001 +# -Range: 0-200 + +UO2(OH)2(beta) + UO2(OH)2 +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + log_k 4.9457 + -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta) +# Enthalpy of formation: -1533.8 kJ/mol + -analytic -1.7478e+001 -1.6806e-003 3.4226e+003 4.6260e+000 5.3412e+001 +# -Range: 0-300 + +UO2(PO3)2 + UO2(PO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 2.0000 HPO4-- + log_k -16.2805 + -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2 +# Enthalpy of formation: -2973 kJ/mol + -analytic -3.2995e+002 -1.3747e-001 8.0652e+003 1.3237e+002 1.2595e+002 +# -Range: 0-300 + +UO2(am) + UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O + log_k 0.1091 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am) +# Enthalpy of formation: 0 kcal/mol + +UO2.25 + UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O + log_k -4.8193 + -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25 +# Enthalpy of formation: -1128.3 kJ/mol + -analytic -1.9073e+002 -4.1793e-002 7.3391e+003 7.0213e+001 1.1457e+002 +# -Range: 0-300 + +UO2.25(beta) + UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O + log_k -4.7593 + -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta) +# Enthalpy of formation: -1127.4 kJ/mol + -analytic -3.6654e+001 -2.4013e-003 2.9632e+003 9.1625e+000 4.6249e+001 +# -Range: 0-300 + +UO2.3333(beta) +# UO2.3333 +8.0000 H+ = + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O + (UO2.3333)2 + 8.0000 H+ = 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O + log_k -27.7177 + -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta) +# Enthalpy of formation: -1142 kJ/mol + -analytic -7.4790e+000 -6.8382e-004 -2.7277e+003 -7.2107e+000 6.1873e+005 +# -Range: 0-300 + +UO2.6667 +# UO2.6667 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O + (UO2.6667)2 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O + log_k -43.6051 + -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667 +# Enthalpy of formation: -1191.6 kJ/mol + -analytic 1.2095e+002 2.0118e-002 -1.4968e+004 -5.3552e+001 1.0813e+006 +# -Range: 0-300 + +UO2Br2 + UO2Br2 = + 1.0000 UO2++ + 2.0000 Br- + log_k 16.5103 + -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2 +# Enthalpy of formation: -1137.4 kJ/mol + -analytic -1.4876e+002 -6.2715e-002 9.0200e+003 6.2108e+001 1.4079e+002 +# -Range: 0-300 + +UO2Br2:3H2O + UO2Br2:3H2O = + 1.0000 UO2++ + 2.0000 Br- + 3.0000 H2O + log_k 9.4113 + -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O +# Enthalpy of formation: -2058 kJ/mol + -analytic -6.8507e+001 -1.6834e-002 5.1409e+003 2.6546e+001 8.7324e+001 +# -Range: 0-200 + +UO2Br2:H2O + UO2Br2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Br- + log_k 12.1233 + -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O +# Enthalpy of formation: -1455.9 kJ/mol + -analytic -1.7519e+001 -1.6603e-002 4.3544e+003 8.0748e+000 7.3950e+001 +# -Range: 0-200 + +UO2BrOH:2H2O + UO2BrOH:2H2O +1.0000 H+ = + 1.0000 Br- + 1.0000 UO2++ + 3.0000 H2O + log_k 4.2026 + -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O +# Enthalpy of formation: -1958.2 kJ/mol + -analytic -8.3411e+001 -1.0024e-002 5.0411e+003 2.9781e+001 8.5633e+001 +# -Range: 0-200 + +UO2CO3 + UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ + log_k -4.1267 + -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3 +# Enthalpy of formation: -1689.65 kJ/mol + -analytic -4.4869e+001 -1.1541e-002 1.9475e+003 1.5215e+001 3.3086e+001 +# -Range: 0-200 + +UO2Cl + UO2Cl = + 1.0000 Cl- + 1.0000 UO2+ + log_k -0.5154 + -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl +# Enthalpy of formation: -1171.1 kJ/mol + -analytic -7.3291e+001 -2.5940e-002 2.5753e+003 2.9038e+001 4.0207e+001 +# -Range: 0-300 + +UO2Cl2 + UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- + log_k 12.1394 + -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2 +# Enthalpy of formation: -1243.6 kJ/mol + -analytic -1.6569e+002 -6.6249e-002 8.6920e+003 6.8055e+001 1.3568e+002 +# -Range: 0-300 + +UO2Cl2:3H2O + UO2Cl2:3H2O = + 1.0000 UO2++ + 2.0000 Cl- + 3.0000 H2O + log_k 5.6163 + -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O +# Enthalpy of formation: -2164.8 kJ/mol + -analytic -8.4932e+001 -2.0867e-002 4.7594e+003 3.2654e+001 8.0850e+001 +# -Range: 0-200 + +UO2Cl2:H2O + UO2Cl2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Cl- + log_k 8.2880 + -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O +# Enthalpy of formation: -1559.8 kJ/mol + -analytic -3.4458e+001 -2.0630e-002 4.1231e+003 1.4170e+001 7.0029e+001 +# -Range: 0-200 + +UO2ClOH:2H2O + UO2ClOH:2H2O +1.0000 H+ = + 1.0000 Cl- + 1.0000 UO2++ + 3.0000 H2O + log_k 2.3064 + -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O +# Enthalpy of formation: -2010.4 kJ/mol + -analytic -9.1834e+001 -1.2041e-002 4.9131e+003 3.2835e+001 8.3462e+001 +# -Range: 0-200 + +UO2F2 + UO2F2 = + 1.0000 UO2++ + 2.0000 F- + log_k -7.2302 + -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2 +# Enthalpy of formation: -1653.5 kJ/mol + -analytic -2.0303e+002 -7.1028e-002 5.9356e+003 7.9627e+001 9.2679e+001 +# -Range: 0-300 + +UO2F2:3H2O + UO2F2:3H2O = + 1.0000 UO2++ + 2.0000 F- + 3.0000 H2O + log_k -7.3692 + -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O +# Enthalpy of formation: -2534.39 kJ/mol + -analytic -1.0286e+002 -2.1223e-002 3.4855e+003 3.6420e+001 5.9224e+001 +# -Range: 0-200 + +UO2FOH + UO2FOH +1.0000 H+ = + 1.0000 F- + 1.0000 H2O + 1.0000 UO2++ + log_k -1.8426 + -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH +# Enthalpy of formation: -1598.48 kJ/mol + -analytic -4.9229e+001 -1.1984e-002 3.2086e+003 1.6244e+001 5.4503e+001 +# -Range: 0-200 + +UO2FOH:2H2O + UO2FOH:2H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 3.0000 H2O + log_k -2.6606 + -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O +# Enthalpy of formation: -2190.01 kJ/mol + -analytic -1.0011e+002 -1.2203e-002 4.5446e+003 3.4690e+001 7.7208e+001 +# -Range: 0-200 + +UO2FOH:H2O + UO2FOH:H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 2.0000 H2O + log_k -2.2838 + -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O +# Enthalpy of formation: -1894.5 kJ/mol + -analytic -7.4628e+001 -1.2086e-002 3.8625e+003 2.5456e+001 6.5615e+001 +# -Range: 0-200 + +UO2HPO4 + UO2HPO4 = + 1.0000 HPO4-- + 1.0000 UO2++ + log_k -12.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 +# Enthalpy of formation: 0 kcal/mol + +UO2HPO4:4H2O + UO2HPO4:4H2O = + 1.0000 HPO4-- + 1.0000 UO2++ + 4.0000 H2O + log_k -13.0231 + -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O +# Enthalpy of formation: -3469.97 kJ/mol + -analytic -1.1784e+002 -1.9418e-002 2.7547e+003 4.0963e+001 4.6818e+001 +# -Range: 0-200 + +UO2SO3 + UO2SO3 = + 1.0000 SO3-- + 1.0000 UO2++ + log_k -15.9812 + -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 +# Enthalpy of formation: -1661 kJ/mol + -analytic 2.5751e+001 -1.3871e-002 -3.0305e+003 -1.1090e+001 -5.1470e+001 +# -Range: 0-200 + +UO2SO4 + UO2SO4 = + 1.0000 SO4-- + 1.0000 UO2++ + log_k 1.9681 + -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4 +# Enthalpy of formation: -1845.14 kJ/mol + -analytic -1.5677e+002 -6.5310e-002 6.7411e+003 6.2867e+001 1.0523e+002 +# -Range: 0-300 + +UO2SO4:2.5H2O + UO2SO4:2.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 2.5000 H2O + log_k -1.4912 + -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O +# Enthalpy of formation: -2607 kJ/mol + -analytic -4.8908e+001 -1.3445e-002 2.8658e+003 1.6894e+001 4.8683e+001 +# -Range: 0-200 + +UO2SO4:3.5H2O + UO2SO4:3.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.5000 H2O + log_k -1.4805 + -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O +# Enthalpy of formation: -2901.6 kJ/mol + -analytic -7.4180e+001 -1.3565e-002 3.5963e+003 2.6136e+001 6.1096e+001 +# -Range: 0-200 + +UO2SO4:3H2O + UO2SO4:3H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.0000 H2O + log_k -1.4028 + -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O +# Enthalpy of formation: -2751.5 kJ/mol + -analytic -5.0134e+001 -1.0321e-002 3.0505e+003 1.6799e+001 5.1818e+001 +# -Range: 0-200 + +UO2SO4:H2O + UO2SO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 UO2++ + log_k -6.0233 + -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O +# Enthalpy of formation: -519.9 kcal/mol + -analytic -1.8879e+002 -6.9827e-002 5.5636e+003 7.4717e+001 8.6870e+001 +# -Range: 0-300 + +UO3(alpha) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 8.6391 + -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha) +# Enthalpy of formation: -1217.5 kJ/mol + -analytic -1.4099e+001 -1.9063e-003 4.7742e+003 2.9478e+000 7.4501e+001 +# -Range: 0-300 + +UO3(beta) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 8.3095 + -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta) +# Enthalpy of formation: -1220.3 kJ/mol + -analytic -1.2298e+001 -1.7800e-003 4.5621e+003 2.3593e+000 7.1191e+001 +# -Range: 0-300 + +UO3(gamma) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 7.7073 + -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma) +# Enthalpy of formation: -1223.8 kJ/mol + -analytic -1.1573e+001 -2.3560e-003 4.3124e+003 2.2305e+000 6.7294e+001 +# -Range: 0-300 + +UO3:.9H2O(alpha) + UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O + log_k 5.0167 + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha) +# Enthalpy of formation: -1506.3 kJ/mol + -analytic -6.9286e+001 -3.0624e-003 5.5984e+003 2.2809e+001 9.5092e+001 +# -Range: 0-200 + +UO3:2H2O + UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O +# Enthalpy of formation: -1826.1 kJ/mol + -analytic -5.9530e+001 -9.8107e-003 4.4975e+003 2.1098e+001 7.0196e+001 +# -Range: 0-300 + +UOBr2 + UOBr2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Br- + log_k 7.9722 + -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2 +# Enthalpy of formation: -973.6 kJ/mol + -analytic -2.0747e+002 -7.0500e-002 1.1746e+004 7.9629e+001 1.8334e+002 +# -Range: 0-300 + +UOBr3 + UOBr3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Br- + log_k 23.5651 + -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3 +# Enthalpy of formation: -954 kJ/mol + -analytic -2.0001e+002 -8.4632e-002 1.1381e+004 8.5102e+001 1.7765e+002 +# -Range: 0-300 + +UOCl + UOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 U+++ + log_k 10.3872 + -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl +# Enthalpy of formation: -833.9 kJ/mol + -analytic -1.1989e+002 -4.0791e-002 8.0834e+003 4.6600e+001 1.2617e+002 +# -Range: 0-300 + +UOCl2 + UOCl2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Cl- + log_k 5.4559 + -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2 +# Enthalpy of formation: -1069.3 kJ/mol + -analytic -2.2096e+002 -7.3329e-002 1.1858e+004 8.4250e+001 1.8509e+002 +# -Range: 0-300 + +UOCl3 + UOCl3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Cl- + log_k 12.6370 + -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 +# Enthalpy of formation: -1140 kJ/mol + -analytic -2.1934e+002 -8.8639e-002 9.3198e+003 9.1775e+001 1.4549e+002 +# -Range: 0-300 + +UOF2 + UOF2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 F- + log_k -18.1473 + -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2 +# Enthalpy of formation: -1504.6 kJ/mol + -analytic -6.9471e+001 -2.6188e-002 2.5576e+003 2.0428e+001 4.3454e+001 +# -Range: 0-200 + +UOF2:H2O + UOF2:H2O +2.0000 H+ = + 1.0000 U++++ + 2.0000 F- + 2.0000 H2O + log_k -18.7019 + -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O +# Enthalpy of formation: -1802 kJ/mol + -analytic -9.5010e+001 -2.6355e-002 3.1474e+003 2.9746e+001 5.3480e+001 +# -Range: 0-200 + +UOF4 + UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- + log_k 4.5737 + -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4 +# Enthalpy of formation: -1924.6 kJ/mol + -analytic -5.9731e+000 -3.8581e-002 4.6903e+003 2.5464e+000 7.9649e+001 +# -Range: 0-200 + +UOFOH + UOFOH +3.0000 H+ = + 1.0000 F- + 1.0000 U++++ + 2.0000 H2O + log_k -8.9274 + -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH +# Enthalpy of formation: -1426.7 kJ/mol + -analytic -9.2412e+001 -1.7293e-002 5.8150e+003 2.7940e+001 9.8779e+001 +# -Range: 0-200 + +UOFOH:.5H2O + UOFOH:.5H2O +1.0000 H+ +0.5000 O2 = + 1.0000 F- + 1.0000 UO2++ + 1.5000 H2O + log_k 24.5669 + -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O +# Enthalpy of formation: -1576.1 kJ/mol + -analytic -1.1024e+001 -7.7180e-003 1.0019e+004 1.7305e+000 1.7014e+002 +# -Range: 0-200 + +UP + UP +2.0000 O2 +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 U+++ + log_k 233.4928 + -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP +# Enthalpy of formation: -269.8 kJ/mol + -analytic -2.1649e+002 -9.0873e-002 8.3804e+004 8.1649e+001 -5.4044e+005 +# -Range: 0-300 + +UP2 + UP2 +3.2500 O2 +1.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 HPO4-- + log_k 360.5796 + -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 +# Enthalpy of formation: -304 kJ/mol + -analytic -2.4721e+002 -1.5005e-001 1.2243e+005 9.9521e+001 -3.9706e+005 +# -Range: 0-300 + +UP2O7 + UP2O7 +1.0000 H2O = + 1.0000 U++++ + 2.0000 HPO4-- + log_k -32.9922 + -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 +# Enthalpy of formation: -2852 kJ/mol + -analytic -3.5910e+002 -1.3819e-001 7.6509e+003 1.3804e+002 1.1949e+002 +# -Range: 0-300 + +UP2O7:20H2O + UP2O7:20H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 19.0000 H2O + log_k -28.6300 + -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O +# Enthalpy of formation: 0 kcal/mol + +UPO5 + UPO5 +1.0000 H2O = + 1.0000 H+ + 1.0000 HPO4-- + 1.0000 UO2+ + log_k -19.5754 + -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5 +# Enthalpy of formation: -2064 kJ/mol + -analytic -1.5316e+002 -6.0911e-002 7.3255e+002 6.0317e+001 1.1476e+001 +# -Range: 0-300 + +US + US +2.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 HS- + 1.0000 U+++ + log_k 46.6547 + -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US +# Enthalpy of formation: -322.2 kJ/mol + -analytic -1.0845e+002 -4.0538e-002 1.8749e+004 4.2147e+001 2.9259e+002 +# -Range: 0-300 + +US1.9 + US1.9 +1.9000 H+ = + 0.2000 U+++ + 0.8000 U++++ + 1.9000 HS- + log_k -2.2816 + -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9 +# Enthalpy of formation: -509.9 kJ/mol + -analytic -2.0534e+002 -6.8390e-002 8.8888e+003 7.8243e+001 1.3876e+002 +# -Range: 0-300 + +US2 + US2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HS- + log_k -2.3324 + -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2 +# Enthalpy of formation: -520.4 kJ/mol + -analytic -2.1819e+002 -7.1522e-002 9.7782e+003 8.2586e+001 1.5264e+002 +# -Range: 0-300 + +US3 + US3 +2.0000 H2O = + 1.0000 H+ + 1.0000 UO2++ + 3.0000 HS- + log_k -16.6370 + -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 +# Enthalpy of formation: -539.6 kJ/mol + -analytic -2.3635e+002 -9.5877e-002 1.9170e+003 9.7726e+001 2.9982e+001 +# -Range: 0-300 + +USb + USb +3.0000 H+ +1.5000 O2 = + 1.0000 Sb(OH)3 + 1.0000 U+++ + log_k 176.0723 + -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb +# Enthalpy of formation: -138.5 kJ/mol + +USb2 + USb2 +3.0000 H+ +2.2500 O2 +1.5000 H2O = + 1.0000 U+++ + 2.0000 Sb(OH)3 + log_k 223.1358 + -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2 +# Enthalpy of formation: -173.6 kJ/mol + +Uranium-selenide + 1.0USe +1.7500 O2 +1.0000 H+ = + 0.5000 H2O + 1.0000 SeO3-- + 1.0000 U+++ + log_k 125.6086 + -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide +# Enthalpy of formation: -275.7 kJ/mol + -analytic -1.0853e+002 -7.6251e-002 4.3230e+004 4.5189e+001 6.7460e+002 +# -Range: 0-300 + +USe2(alpha) + USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- + log_k 125.4445 + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha) +# Enthalpy of formation: -427 kJ/mol + -analytic -2.0454e+002 -1.4191e-001 4.6114e+004 8.7906e+001 7.1963e+002 +# -Range: 0-300 + +USe2(beta) + USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- + log_k 125.2868 + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta) +# Enthalpy of formation: -427 kJ/mol + -analytic -2.0334e+002 -1.4147e-001 4.6082e+004 8.7349e+001 7.1913e+002 +# -Range: 0-300 + +USe3 + USe3 +3.7500 O2 +1.5000 H2O = + 1.0000 U+++ + 3.0000 H+ + 3.0000 SeO3-- + log_k 147.2214 + -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 +# Enthalpy of formation: -452 kJ/mol + -analytic 4.9201e+002 -1.3720e-002 3.2168e+004 -1.8131e+002 5.4609e+002 +# -Range: 0-200 + +Umangite + Cu3Se2 = + 1.0000 Cu++ + 2.0000 Cu+ + 2.0000 Se-- + log_k -93.8412 + -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite +# Enthalpy of formation: -25 kcal/mol + -analytic -7.2308e+001 -2.2566e-003 -2.0738e+004 1.9677e+001 -3.5214e+002 +# -Range: 0-200 + +Uraninite + UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O + log_k -4.8372 + -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite +# Enthalpy of formation: -1085 kJ/mol + -analytic -7.5776e+001 -1.0558e-002 5.9677e+003 2.1853e+001 9.3142e+001 +# -Range: 0-300 + +Uranocircite + Ba(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Ba++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -19.8057 + -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite +# Enthalpy of formation: -1215.94 kcal/mol + -analytic -3.6843e+001 -4.3076e-002 1.2427e+003 1.0384e+001 2.1115e+001 +# -Range: 0-200 + +Uranophane + Ca(UO2)2(SiO3)2(OH)2 +6.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O + log_k 17.2850 + -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane +# Enthalpy of formation: 0 kcal/mol + +V + V +3.0000 H+ +0.7500 O2 = + 1.0000 V+++ + 1.5000 H2O + log_k 106.9435 + -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V +# Enthalpy of formation: 0 kJ/mol + -analytic -1.0508e+002 -2.1334e-002 4.0364e+004 3.5012e+001 -3.2290e+005 +# -Range: 0-300 + +V2O4 + V2O4 +4.0000 H+ = + 2.0000 H2O + 2.0000 VO++ + log_k 8.5719 + -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4 +# Enthalpy of formation: -1427.31 kJ/mol + -analytic -1.4429e+002 -3.7423e-002 9.7046e+003 5.3125e+001 1.5147e+002 +# -Range: 0-300 + +V3O5 + V3O5 +8.0000 H+ = + 1.0000 VO++ + 2.0000 V+++ + 4.0000 H2O + log_k 13.4312 + -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5 +# Enthalpy of formation: -1933.17 kJ/mol + -analytic -1.7652e+002 -2.1959e-002 1.6814e+004 5.6618e+001 2.8559e+002 +# -Range: 0-200 + +V4O7 + V4O7 +10.0000 H+ = + 2.0000 V+++ + 2.0000 VO++ + 5.0000 H2O + log_k 18.7946 + -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7 +# Enthalpy of formation: -2639.56 kJ/mol + -analytic -2.2602e+002 -3.0261e-002 2.1667e+004 7.3214e+001 3.6800e+002 +# -Range: 0-200 + +Vaesite + NiS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Ni++ + 1.7500 HS- + log_k -26.7622 + -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite +# Enthalpy of formation: -32.067 kcal/mol + -analytic 1.6172e+001 -2.2673e-002 -8.2514e+003 -3.4392e+000 -1.4013e+002 +# -Range: 0-200 + +Vivianite + Fe3(PO4)2:8H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Fe++ + 8.0000 H2O + log_k -4.7237 + -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite +# Enthalpy of formation: 0 kcal/mol + +W + W +1.5000 O2 +1.0000 H2O = + 1.0000 WO4-- + 2.0000 H+ + log_k 123.4334 + -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W +# Enthalpy of formation: 0 kJ/mol + -analytic -1.0433e+002 -6.9470e-002 4.0134e+004 4.5993e+001 6.2629e+002 +# -Range: 0-300 + +Wairakite + CaAl2Si4O10(OH)4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 6.0000 H2O + log_k 18.0762 + -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite +# Enthalpy of formation: -1579.33 kcal/mol + -analytic -1.7914e+001 3.2944e-003 2.2782e+004 -9.0981e+000 -1.6934e+006 +# -Range: 0-300 + +Weeksite + K2(UO2)2(Si2O5)3:4H2O +6.0000 H+ = + 2.0000 K+ + 2.0000 UO2++ + 6.0000 SiO2 + 7.0000 H2O + log_k 15.3750 + -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite +# Enthalpy of formation: 0 kcal/mol + +Whitlockite + Ca3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ca++ + log_k -4.2249 + -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite +# Enthalpy of formation: -4096.77 kJ/mol + -analytic -5.3543e+002 -1.8842e-001 1.7176e+004 2.1406e+002 2.6817e+002 +# -Range: 0-300 + +Wilkmanite + Ni3Se4 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 3.0000 Ni++ + 4.0000 Se-- + log_k -152.8793 + -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite +# Enthalpy of formation: -60.285 kcal/mol + -analytic -1.9769e+002 -4.9968e-002 -2.8208e+004 6.2863e+001 -1.1322e+005 +# -Range: 0-300 + +Witherite + BaCO3 +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HCO3- + log_k -2.9965 + -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite +# Enthalpy of formation: -297.5 kcal/mol + -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001 +# -Range: 0-300 + +Wollastonite + CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 + log_k 13.7605 + -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite +# Enthalpy of formation: -389.59 kcal/mol + -analytic 3.0931e+001 6.7466e-003 5.1749e+003 -1.3209e+001 -3.4579e+005 +# -Range: 0-300 + +Wurtzite + ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ + log_k -9.1406 + -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite +# Enthalpy of formation: -45.85 kcal/mol + -analytic -1.5446e+002 -4.8874e-002 2.4551e+003 6.1278e+001 3.8355e+001 +# -Range: 0-300 + +Wustite + Fe.947O +2.0000 H+ = + 0.1060 Fe+++ + 0.8410 Fe++ + 1.0000 H2O + log_k 12.4113 + -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite +# Enthalpy of formation: -266.265 kJ/mol + -analytic -7.6919e+001 -1.8433e-002 7.3823e+003 2.8312e+001 1.1522e+002 +# -Range: 0-300 + +Xonotlite + Ca6Si6O17(OH)2 +12.0000 H+ = + 6.0000 Ca++ + 6.0000 SiO2 + 7.0000 H2O + log_k 91.8267 + -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite +# Enthalpy of formation: -2397.25 kcal/mol + -analytic 1.6080e+003 3.7309e-001 -2.2548e+004 -6.2716e+002 -3.8346e+002 +# -Range: 0-200 + +Y + Y +3.0000 H+ +0.7500 O2 = + 1.0000 Y+++ + 1.5000 H2O + log_k 184.5689 + -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y +# Enthalpy of formation: 0 kJ/mol + -analytic -6.2641e+001 -2.8062e-002 5.9667e+004 2.2394e+001 9.3107e+002 +# -Range: 0-300 + +Yb + Yb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Yb++ + log_k 137.1930 + -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb +# Enthalpy of formation: 0 kJ/mol + -analytic -7.4712e+001 -2.0993e-002 4.4129e+004 2.8341e+001 6.8862e+002 +# -Range: 0-300 + +Yb(OH)3 + Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O + log_k 14.6852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Yb(OH)3(am) + Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Yb2(CO3)3 + Yb2(CO3)3 +3.0000 H+ = + 2.0000 Yb+++ + 3.0000 HCO3- + log_k -2.3136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Yb2O3 + Yb2O3 +6.0000 H+ = + 2.0000 Yb+++ + 3.0000 H2O + log_k 47.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 +# Enthalpy of formation: 0 kcal/mol + +YbF3:.5H2O + YbF3:.5H2O = + 0.5000 H2O + 1.0000 Yb+++ + 3.0000 F- + log_k -16.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +YbPO4:10H2O + YbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Yb+++ + 10.0000 H2O + log_k -11.7782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Zincite + ZnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Zn++ + log_k 11.2087 + -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite +# Enthalpy of formation: -350.46 kJ/mol + -analytic -8.6681e+001 -1.9324e-002 7.1034e+003 3.2256e+001 1.1087e+002 +# -Range: 0-300 + +Zircon + ZrSiO4 +2.0000 H+ = + 1.0000 SiO2 + 1.0000 Zr(OH)2++ + log_k -15.4193 + -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon +# Enthalpy of formation: -2033.4 kJ/mol + -analytic 9.2639e+000 6.5416e-003 5.0759e+002 -8.4547e+000 -6.6155e+005 +# -Range: 0-300 + +Zn + Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ + log_k 68.8035 + -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn +# Enthalpy of formation: 0 kJ/mol + -analytic -6.4131e+001 -2.0009e-002 2.3921e+004 2.3702e+001 3.7329e+002 +# -Range: 0-300 + +Zn(BO2)2 + Zn(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Zn++ + 2.0000 B(OH)3 + log_k 8.3130 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2 +# Enthalpy of formation: 0 kcal/mol + +Zn(ClO4)2:6H2O + Zn(ClO4)2:6H2O = + 1.0000 Zn++ + 2.0000 ClO4- + 6.0000 H2O + log_k 5.6474 + -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O +# Enthalpy of formation: -2133.39 kJ/mol + -analytic -1.8191e+002 -9.1383e-003 7.4822e+003 6.6751e+001 1.2712e+002 +# -Range: 0-200 + +Zn(IO3)2 + Zn(IO3)2 = + 1.0000 Zn++ + 2.0000 IO3- + log_k -5.3193 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2 +# Enthalpy of formation: 0 kcal/mol + +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = + 1.0000 Zn++ + 2.0000 NO3- + 6.0000 H2O + log_k 3.4102 + -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O +# Enthalpy of formation: -2306.8 kJ/mol + -analytic -1.7152e+002 -1.6875e-002 5.6291e+003 6.5094e+001 9.5649e+001 +# -Range: 0-200 + +Zn(OH)2(beta) + Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O + log_k 11.9341 + -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta) +# Enthalpy of formation: -641.851 kJ/mol + -analytic -7.7810e+001 -7.8548e-003 7.1994e+003 2.7455e+001 1.2228e+002 +# -Range: 0-200 + +Zn(OH)2(epsilon) + Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O + log_k 11.6625 + -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon) +# Enthalpy of formation: -643.281 kJ/mol + -analytic -7.7938e+001 -7.8767e-003 7.1282e+003 2.7496e+001 1.2107e+002 +# -Range: 0-200 + +Zn(OH)2(gamma) + Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O + log_k 11.8832 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma) +# Enthalpy of formation: 0 kcal/mol + +Zn2(OH)3Cl + Zn2(OH)3Cl +3.0000 H+ = + 1.0000 Cl- + 2.0000 Zn++ + 3.0000 H2O + log_k 15.2921 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl +# Enthalpy of formation: 0 kcal/mol + +Zn2SO4(OH)2 + Zn2SO4(OH)2 +2.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 2.0000 Zn++ + log_k 7.5816 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2 +# Enthalpy of formation: 0 kcal/mol + +Zn2SiO4 + Zn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Zn++ + log_k 13.8695 + -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 +# Enthalpy of formation: -1636.75 kJ/mol + -analytic 2.0970e+002 5.3663e-002 -1.2724e+002 -8.5445e+001 -2.2336e+000 +# -Range: 0-200 + +Zn2TiO4 + Zn2TiO4 +4.0000 H+ = + 1.0000 Ti(OH)4 + 2.0000 Zn++ + log_k 12.3273 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4 +# Enthalpy of formation: -1647.85 kJ/mol + +Zn3(AsO4)2 + Zn3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Zn++ + log_k 9.3122 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol + +Zn3O(SO4)2 + Zn3O(SO4)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 SO4-- + 3.0000 Zn++ + log_k 19.1188 + -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2 +# Enthalpy of formation: -2306.95 kJ/mol + -analytic -3.9661e+001 -4.3860e-002 1.1301e+004 1.3709e+001 1.9193e+002 +# -Range: 0-200 + +Zn5(NO3)2(OH)8 + Zn5(NO3)2(OH)8 +8.0000 H+ = + 2.0000 NO3- + 5.0000 Zn++ + 8.0000 H2O + log_k 42.6674 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8 +# Enthalpy of formation: 0 kcal/mol + +ZnBr2 + ZnBr2 = + 1.0000 Zn++ + 2.0000 Br- + log_k 7.5787 + -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2 +# Enthalpy of formation: -328.63 kJ/mol + -analytic 6.5789e-002 -2.1477e-002 1.9840e+003 2.9302e+000 3.3691e+001 +# -Range: 0-200 + +ZnBr2:2H2O + ZnBr2:2H2O = + 1.0000 Zn++ + 2.0000 Br- + 2.0000 H2O + log_k 5.2999 + -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O +# Enthalpy of formation: -937.142 kJ/mol + -analytic -4.9260e+001 -2.1682e-002 2.4325e+003 2.1360e+001 4.1324e+001 +# -Range: 0-200 + +ZnCO3:H2O + ZnCO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zn++ + log_k 0.1398 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O +# Enthalpy of formation: 0 kcal/mol + +ZnCl2 + ZnCl2 = + 1.0000 Zn++ + 2.0000 Cl- + log_k 7.0880 + -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 +# Enthalpy of formation: -415.09 kJ/mol + -analytic -1.6157e+001 -2.5405e-002 2.6505e+003 8.8584e+000 4.5015e+001 +# -Range: 0-200 + +ZnCl2(NH3)2 + ZnCl2(NH3)2 = + 1.0000 Zn++ + 2.0000 Cl- + 2.0000 NH3 + log_k -6.9956 + -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2 +# Enthalpy of formation: -677.427 kJ/mol + -analytic -5.9409e+001 -2.2698e-002 -2.9178e+002 2.4308e+001 -4.9341e+000 +# -Range: 0-200 + +ZnCl2(NH3)4 + ZnCl2(NH3)4 = + 1.0000 Zn++ + 2.0000 Cl- + 4.0000 NH3 + log_k -6.6955 + -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4 +# Enthalpy of formation: -869.093 kJ/mol + -analytic -9.9769e+001 -1.9793e-002 4.2916e+002 3.9412e+001 7.3223e+000 +# -Range: 0-200 + +ZnCl2(NH3)6 + ZnCl2(NH3)6 = + 1.0000 Zn++ + 2.0000 Cl- + 6.0000 NH3 + log_k -4.7311 + -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6 +# Enthalpy of formation: -1052.99 kJ/mol + -analytic -1.3984e+002 -1.6896e-002 1.5559e+003 5.4524e+001 2.6470e+001 +# -Range: 0-200 + +ZnCr2O4 + ZnCr2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 7.9161 + -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4 +# Enthalpy of formation: -370.88 kcal/mol + -analytic -1.7603e+002 -1.0217e-002 1.7414e+004 5.1966e+001 2.9577e+002 +# -Range: 0-200 + +ZnF2 + ZnF2 = + 1.0000 Zn++ + 2.0000 F- + log_k -0.4418 + -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2 +# Enthalpy of formation: -764.206 kJ/mol + -analytic -2.6085e+002 -8.4594e-002 9.0240e+003 1.0318e+002 1.4089e+002 +# -Range: 0-300 + +ZnI2 + ZnI2 = + 1.0000 Zn++ + 2.0000 I- + log_k 7.3885 + -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2 +# Enthalpy of formation: -207.957 kJ/mol + -analytic -1.6472e+001 -2.5573e-002 2.0796e+003 9.9013e+000 3.5320e+001 +# -Range: 0-200 + +ZnSO4 + ZnSO4 = + 1.0000 SO4-- + 1.0000 Zn++ + log_k 3.5452 + -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4 +# Enthalpy of formation: -982.855 kJ/mol + -analytic 6.9905e+000 -1.8046e-002 2.2566e+003 -2.2819e+000 3.8318e+001 +# -Range: 0-200 + +ZnSO4:6H2O + ZnSO4:6H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 6.0000 H2O + log_k -1.6846 + -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O +# Enthalpy of formation: -2777.61 kJ/mol + -analytic -1.4506e+002 -1.8736e-002 5.2179e+003 5.3121e+001 8.8657e+001 +# -Range: 0-200 + +ZnSO4:7H2O + ZnSO4:7H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 7.0000 H2O + log_k -1.8683 + -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O +# Enthalpy of formation: -3077.9 kJ/mol + -analytic -1.6943e+002 -1.8833e-002 5.6484e+003 6.2326e+001 9.5975e+001 +# -Range: 0-200 + +ZnSO4:H2O + ZnSO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 Zn++ + log_k -0.5383 + -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O +# Enthalpy of formation: -1304.54 kJ/mol + -analytic -1.7908e+001 -1.8228e-002 1.5811e+003 7.0677e+000 2.6856e+001 +# -Range: 0-200 + +ZnSeO3:H2O + ZnSeO3:H2O = + 1.0000 H2O + 1.0000 SeO3-- + 1.0000 Zn++ + log_k -6.7408 + -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O +# Enthalpy of formation: -930.511 kJ/mol + -analytic -1.8569e+001 -1.9929e-002 6.4377e+001 7.0892e+000 1.0996e+000 +# -Range: 0-200 + +Zoisite + Ca2Al3(SiO4)3OH +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O + log_k 43.3017 + -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite +# Enthalpy of formation: -1643.69 kcal/mol + -analytic 2.5321e+000 -3.5886e-002 1.9902e+004 -6.2443e+000 3.1055e+002 +# -Range: 0-300 + +Zr + Zr +2.0000 H+ +1.0000 O2 = + 1.0000 Zr(OH)2++ + log_k 177.6471 + -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr +# Enthalpy of formation: 0 kJ/mol + -analytic -2.8360e+001 -1.5214e-002 5.8045e+004 7.8012e+000 -3.0657e+005 +# -Range: 0-300 + +ZrB2 + ZrB2 +3.0000 H+ +2.0000 H2O +0.5000 O2 = + 1.0000 B(OH)3 + 1.0000 BH4- + 1.0000 Zr++++ + log_k 103.4666 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2 +# Enthalpy of formation: -326.628 kJ/mol + +ZrC + ZrC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zr++++ + log_k 207.0906 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC +# Enthalpy of formation: -203.008 kJ/mol + +ZrCl + ZrCl +3.0000 H+ +0.7500 O2 = + 1.0000 Cl- + 1.0000 Zr++++ + 1.5000 H2O + log_k 130.9450 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl +# Enthalpy of formation: -303.211 kJ/mol + +ZrCl2 + ZrCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zr++++ + 2.0000 Cl- + log_k 96.3205 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2 +# Enthalpy of formation: -531.021 kJ/mol + +ZrCl3 + ZrCl3 +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Zr++++ + 3.0000 Cl- + log_k 62.4492 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3 +# Enthalpy of formation: -754.997 kJ/mol + +ZrCl4 + ZrCl4 = + 1.0000 Zr++++ + 4.0000 Cl- + log_k 27.9824 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4 +# Enthalpy of formation: -980.762 kJ/mol + +ZrF4(beta) + ZrF4 = + 1.0000 Zr++++ + 4.0000 F- + log_k -27.7564 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta) +# Enthalpy of formation: -1911.26 kJ/mol + +ZrH2 + ZrH2 +4.0000 H+ +1.5000 O2 = + 1.0000 Zr++++ + 3.0000 H2O + log_k 198.3224 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2 +# Enthalpy of formation: -168.946 kJ/mol + +ZrN + ZrN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 NH3 + 1.0000 Zr++++ + log_k 59.1271 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN +# Enthalpy of formation: -365 kJ/mol + +O-phthalic_acid + H2O_phthalate = + 1.0000 O_phthalate-2 + 2.0000 H+ + log_k -9.7755 + -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid +# Enthalpy of formation: -186.88 kJ/mol + -analytic 7.3450e+001 1.9477e-002 -3.6511e+003 -3.1035e+001 -6.2027e+001 +# -Range: 0-200 +Br2(l) + Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ + log_k -6.5419 + -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l) +# Enthalpy of formation: 0 kJ/mol + -analytic -1.5875e+002 -5.8039e-002 1.5583e+003 6.6381e+001 2.4362e+001 +# -Range: 0-300 + +Hg(l) + Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ + log_k 14.1505 + -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l) +# Enthalpy of formation: 0 kcal/mol + -analytic -6.6462e+001 -1.8504e-002 7.3141e+003 2.4888e+001 1.1415e+002 +# -Range: 0-300 + +Ag(g) + Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ + log_k 51.0924 + -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g) +# Enthalpy of formation: 284.9 kJ/mol + -analytic -5.8006e+000 1.7178e-003 1.6809e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Al(g) + Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O + log_k 200.6258 + -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g) +# Enthalpy of formation: 330 kJ/mol + -analytic 9.6402e+000 -6.9301e-003 6.5270e+004 -1.0461e+001 1.1084e+003 +# -Range: 0-200 + +Am(g) + Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O + log_k 211.7865 + -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g) +# Enthalpy of formation: 283.8 kJ/mol + -analytic -1.4236e+001 -8.7560e-003 6.8166e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +AmF3(g) + AmF3 = + 1.0000 Am+++ + 3.0000 F- + log_k 49.8631 + -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g) +# Enthalpy of formation: -1166.9 kJ/mol + -analytic -4.7209e+001 -3.6440e-002 2.2278e+004 1.3418e+001 3.7833e+002 +# -Range: 0-200 + +Ar(g) + Ar = + 1.0000 Ar + log_k -2.8587 + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -7.4387e+000 7.8991e-003 0.0000e+000 0.0000e+000 1.9830e+005 +# -Range: 0-300 + +B(g) + B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 + log_k 200.8430 + -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) +# Enthalpy of formation: 565 kJ/mol + -analytic 1.0834e+002 1.0606e-002 5.8150e+004 -4.2720e+001 9.8743e+002 +# -Range: 0-200 + +BF3(g) + BF3 +3.0000 H2O = + 1.0000 B(OH)3 + 3.0000 F- + 3.0000 H+ + log_k -2.9664 + -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g) +# Enthalpy of formation: -1136 kJ/mol + -analytic 5.2848e+001 -2.4617e-002 -1.8159e+002 -1.9350e+001 -3.1018e+000 +# -Range: 0-200 + +Be(g) + Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O + log_k 361.9343 + -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g) +# Enthalpy of formation: 0 kcal/mol + +Br2(g) + Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ + log_k -5.9979 + -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g) +# Enthalpy of formation: 30.91 kJ/mol + -analytic -3.2403e+000 -1.7609e-002 -1.4941e+003 3.0300e+000 -2.5370e+001 +# -Range: 0-200 + +C(g) + C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + log_k 181.7723 + -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g) +# Enthalpy of formation: 716.68 kJ/mol + -analytic 1.0485e+002 1.7907e-003 5.2768e+004 -4.0661e+001 8.9605e+002 +# -Range: 0-200 + +Ethylene(g) + Ethylene = + 1.0000 Ethylene + log_k -2.3236 + -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g) +# Enthalpy of formation: 12.5 kcal/mol + -analytic -7.5368e+000 8.4676e-003 0.0000e+000 0.0000e+000 2.3971e+005 +# -Range: 0-300 + +CH4(g) + CH4 = + 1.0000 CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) +# Enthalpy of formation: -17.88 kcal/mol + -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 +# -Range: 0-300 + +CO(g) +# CO +1.0000 H2O +0.5000 O2 = + 1.0000 H+ + 1.0000 HCO3- +# log_k 38.6934 +# -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002 +# -Range: 0-300 + CO = CO + log_k -3.0068 + -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g) +# Enthalpy of formation: -26.416 kcal/mol + -analytic -8.0849e+000 9.2114e-003 0.0000e+000 0.0000e+000 2.0813e+005 +# -Range: 0-300 + +CO2(g) + CO2 +1.0000 H2O = + 1.0000 H+ + 1.0000 HCO3- + log_k -7.8136 + -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g) +# Enthalpy of formation: -94.051 kcal/mol + -analytic -8.5938e+001 -3.0431e-002 2.0702e+003 3.2427e+001 3.2328e+001 +# -Range: 0-300 + +Ca(g) + Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O + log_k 165.0778 + -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g) +# Enthalpy of formation: 177.8 kJ/mol + -analytic -7.3029e+000 -4.8208e-003 5.1822e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Cd(g) + Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O + log_k 70.1363 + -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g) +# Enthalpy of formation: 111.8 kJ/mol + -analytic -9.8665e+000 -3.0921e-003 2.4126e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Cl2(g) + Cl2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Cl- + 2.0000 H+ + log_k 3.0004 + -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g) +# Enthalpy of formation: 0 kJ/mol + -analytic -1.9456e+001 -2.1491e-002 2.0652e+003 8.8629e+000 3.5076e+001 +# -Range: 0-200 + +Cs(g) + Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ + log_k 81.2805 + -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g) +# Enthalpy of formation: 76.5 kJ/mol + -analytic 4.1676e+001 9.1952e-003 2.3401e+004 -1.6824e+001 3.9736e+002 +# -Range: 0-200 + +Cu(g) + Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O + log_k 83.6618 + -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g) +# Enthalpy of formation: 337.4 kJ/mol + -analytic -1.1249e+001 -2.7585e-003 2.8541e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +F2(g) + F2 +1.0000 H2O = + 0.5000 O2 + 2.0000 F- + 2.0000 H+ + log_k 55.7197 + -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g) +# Enthalpy of formation: 0 kJ/mol + -analytic -3.2664e+001 -2.1035e-002 1.9974e+004 1.1174e+001 3.3920e+002 +# -Range: 0-200 + +H2(g) +# H2 +0.5000 O2 = + 1.0000 H2O +# log_k 43.0016 +# -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004 +# -Range: 0-300 + H2 = H2 + log_k -3.1050 + -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 +# -Range: 0-300 + +H2O(g) + H2O = + 1.0000 H2O + log_k 1.5854 + -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g) +# Enthalpy of formation: -57.935 kcal/mol + -analytic -1.4782e+001 1.0752e-003 2.7519e+003 2.7548e+000 4.2945e+001 +# -Range: 0-300 + +H2S(g) + H2S = + 1.0000 H+ + 1.0000 HS- + log_k -7.9759 + -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g) +# Enthalpy of formation: -4.931 kcal/mol + -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 +# -Range: 0-300 + +HBr(g) + HBr = + 1.0000 Br- + 1.0000 H+ + log_k 8.8815 + -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g) +# Enthalpy of formation: -36.29 kJ/mol + -analytic 8.1303e+000 -6.6641e-003 3.3951e+003 -3.4973e+000 5.7651e+001 +# -Range: 0-200 + +HCl(g) + HCl = + 1.0000 Cl- + 1.0000 H+ + log_k 6.3055 + -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g) +# Enthalpy of formation: -92.31 kJ/mol + -analytic -2.8144e-001 -8.6776e-003 3.0668e+003 -4.5105e-001 5.2078e+001 +# -Range: 0-200 + +HF(g) + HF = + 1.0000 F- + 1.0000 H+ + log_k 1.1126 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) +# Enthalpy of formation: 619.234 kJ/mol + -analytic -8.5783e+000 -8.8440e-003 2.6279e+003 1.4180e+000 4.4628e+001 +# -Range: 0-200 + +HI(g) + HI = + 1.0000 H+ + 1.0000 I- + log_k 9.3944 + -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g) +# Enthalpy of formation: 26.5 kJ/mol + -analytic 5.8250e-003 -8.7146e-003 3.5728e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +He(g) + He = + 1.0000 He + log_k -3.4143 + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -1.3402e+001 4.6358e-003 1.8295e+002 2.8070e+000 9.3373e+004 +# -Range: 0-300 + +Hf(g) + Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O + log_k 290.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) +# Enthalpy of formation: 0 kJ/mol + +Hg(g) + Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ + log_k 19.7290 + -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) +# Enthalpy of formation: 61.38 kJ/mol + -analytic -1.6232e+001 -3.2863e-003 8.9831e+003 2.7505e+000 1.5255e+002 +# -Range: 0-200 + +I2(g) + I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- + log_k -21.4231 + -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g) +# Enthalpy of formation: 62.42 kJ/mol + -analytic -2.0271e+001 -2.1890e-002 -6.0267e+003 1.0339e+001 -1.0233e+002 +# -Range: 0-200 + +K(g) + K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ + log_k 81.5815 + -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g) +# Enthalpy of formation: 89 kJ/mol + -analytic 1.0278e+001 3.0700e-003 2.4729e+004 -5.0763e+000 4.1994e+002 +# -Range: 0-200 + +Kr(g) + Kr = + 1.0000 Kr + log_k -2.6051 + -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -2.1251e+001 4.8308e-003 4.2971e+002 5.3591e+000 2.2304e+005 +# -Range: 0-300 + +Li(g) + Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ + log_k 94.9423 + -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g) +# Enthalpy of formation: 159.3 kJ/mol + -analytic -2.5692e+001 -1.4385e-003 3.0936e+004 6.9899e+000 5.2535e+002 +# -Range: 0-200 + +Mg(g) + Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ + log_k 142.2494 + -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) +# Enthalpy of formation: 147.1 kJ/mol + -analytic -1.3470e+000 -7.7402e-004 4.5992e+004 -4.2207e+000 7.8101e+002 +# -Range: 0-200 + +N2(g) +# N2 +3.0000 H2O = + 1.5000 O2 + 2.0000 NH3 +# log_k -119.6473 +# -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005 +# -Range: 0-300 + N2 = N2 + log_k -3.1864 + -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -7.6452e+000 7.9606e-003 0.0000e+000 0.0000e+000 1.8604e+005 +# -Range: 0-300 +NH3(g) + NH3 = + 1.0000 NH3 + log_k 1.7966 + -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g) +# Enthalpy of formation: -11.021 kcal/mol + -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001 +# -Range: 0-300 + +NO(g) + NO +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO2- + log_k 0.7554 + -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g) +# Enthalpy of formation: 90.241 kJ/mol + -analytic 8.2147e+000 -1.2708e-001 -6.0593e+003 2.0504e+001 -9.4551e+001 +# -Range: 0-300 + +NO2(g) + NO2 +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO3- + log_k 8.3673 + -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g) +# Enthalpy of formation: 33.154 kJ/mol + -analytic 9.4389e+001 -2.7511e-001 -1.6783e+004 2.1127e+001 -2.6191e+002 +# -Range: 0-300 + +Na(g) + Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ + log_k 80.8640 + -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) +# Enthalpy of formation: 107.5 kJ/mol + -analytic -6.0156e+000 2.4712e-003 2.5682e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Ne(g) + Ne = + 1.0000 Ne + log_k -3.3462 + -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -6.5169e+000 6.3991e-003 0.0000e+000 0.0000e+000 1.1271e+005 +# -Range: 0-300 + +O2(g) + O2 = + 1.0000 O2 + log_k -2.8983 + -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 +# -Range: 0-300 + +Pb(g) + Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ + log_k 75.6090 + -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) +# Enthalpy of formation: 195.2 kJ/mol + -analytic 2.5752e+001 2.1307e-003 2.3397e+004 -1.1825e+001 3.9730e+002 +# -Range: 0-200 + +Rb(g) + Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ + log_k 80.4976 + -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g) +# Enthalpy of formation: 80.9 kJ/mol + -analytic 2.6839e+001 5.9775e-003 2.3720e+004 -1.1189e+001 4.0279e+002 +# -Range: 0-200 + +Rn(g) + Rn = + 1.0000 Rn + log_k -2.0451 + -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -3.0258e+001 4.9893e-003 1.4118e+002 8.8798e+000 3.8095e+005 +# -Range: 0-300 + +RuCl3(g) + RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- + log_k 41.5503 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g) +# Enthalpy of formation: 16.84 kJ/mol + +RuO3(g) + RuO3 +1.0000 H2O = + 1.0000 RuO4-- + 2.0000 H+ + log_k 2.3859 + -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g) +# Enthalpy of formation: -70.868 kJ/mol + -analytic 1.1106e+002 1.7191e-002 6.8526e+002 -4.6922e+001 1.1598e+001 +# -Range: 0-200 + +S2(g) + S2 +2.0000 H2O = + 0.5000 SO4-- + 1.5000 HS- + 2.5000 H+ + log_k -7.1449 + -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g) +# Enthalpy of formation: 30.681 kcal/mol + -analytic -1.8815e+002 -7.7069e-002 4.8816e+003 7.5802e+001 7.6228e+001 +# -Range: 0-300 + +SO2(g) + SO2 = SO2 + log_k 0.1700 + -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -2.0205e+001 2.8861e-003 1.4862e+003 5.2958e+000 1.2721e+005 +# -Range: 0-300 + +Si(g) + Si +1.0000 O2 = + 1.0000 SiO2 + log_k 219.9509 + -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g) +# Enthalpy of formation: 450 kJ/mol + -analytic 4.1998e+002 8.0113e-002 5.4468e+004 -1.6433e+002 9.2480e+002 +# -Range: 0-200 + +SiF4(g) + SiF4 +2.0000 H2O = + 1.0000 SiO2 + 4.0000 F- + 4.0000 H+ + log_k -15.1931 + -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g) +# Enthalpy of formation: -1615 kJ/mol + -analytic 3.4941e+002 3.3668e-002 -1.2780e+004 -1.3410e+002 -2.1714e+002 +# -Range: 0-200 + +Sn(g) + Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ + log_k 94.5019 + -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g) +# Enthalpy of formation: 301.2 kJ/mol + -analytic 1.4875e+001 -5.6877e-005 2.9728e+004 -8.1131e+000 5.0482e+002 +# -Range: 0-200 + +Tc2O7(g) + Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- + log_k 21.3593 + -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g) +# Enthalpy of formation: -988.569 kJ/mol + -analytic 7.4140e+001 1.5668e-002 5.6360e+003 -3.0860e+001 9.5682e+001 +# -Range: 0-200 + +Th(g) + Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O + log_k 307.8413 + -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g) +# Enthalpy of formation: 602 kJ/mol + -analytic 1.8496e+001 2.7318e-003 9.8807e+004 -1.7332e+001 1.6779e+003 +# -Range: 0-200 + +Ti(g) + Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 + log_k 224.3510 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) +# Enthalpy of formation: 473 kJ/mol + +TiBr4(g) + TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ + log_k 36.6695 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g) +# Enthalpy of formation: -549.339 kJ/mol + +TiCl4(g) + TiCl4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Cl- + 4.0000 H+ + log_k 28.0518 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g) +# Enthalpy of formation: -763.2 kJ/mol + +TiO(g) + TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + log_k 145.5711 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g) +# Enthalpy of formation: 17.144 kJ/mol + +U(g) + U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 298.3441 + -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g) +# Enthalpy of formation: 533 kJ/mol + -analytic 3.7536e+001 -6.3804e-003 9.2048e+004 -1.8614e+001 1.4363e+003 +# -Range: 0-300 + +U2Cl10(g) + U2Cl10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 Cl- + log_k 82.7621 + -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g) +# Enthalpy of formation: -1967.9 kJ/mol + -analytic -7.5513e+002 -3.0070e-001 4.5824e+004 3.1267e+002 7.1526e+002 +# -Range: 0-300 + +U2Cl8(g) + U2Cl8 = + 2.0000 U++++ + 8.0000 Cl- + log_k 82.4059 + -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g) +# Enthalpy of formation: -1749.6 kJ/mol + -analytic -7.4441e+002 -2.6943e-001 5.4358e+004 2.9287e+002 8.4843e+002 +# -Range: 0-300 + +U2F10(g) + U2F10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 F- + log_k -12.2888 + -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g) +# Enthalpy of formation: -4021 kJ/mol + -analytic -9.1542e+002 -3.2040e-001 3.1047e+004 3.6143e+002 4.8473e+002 +# -Range: 0-300 + +UBr(g) + UBr +1.0000 O2 = + 1.0000 Br- + 1.0000 UO2+ + log_k 224.8412 + -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g) +# Enthalpy of formation: 247 kJ/mol + -analytic -3.1193e+002 -6.3059e-002 8.7633e+004 1.1032e+002 -1.0104e+006 +# -Range: 0-300 + +UBr2(g) + UBr2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Br- + log_k 192.6278 + -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g) +# Enthalpy of formation: -31 kJ/mol + -analytic -1.2277e+002 -6.4613e-002 6.4196e+004 4.8209e+001 1.0018e+003 +# -Range: 0-300 + +UBr3(g) + UBr3 = + 1.0000 U+++ + 3.0000 Br- + log_k 67.8918 + -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g) +# Enthalpy of formation: -364 kJ/mol + -analytic -2.5784e+002 -9.7583e-002 3.0225e+004 1.0240e+002 4.7171e+002 +# -Range: 0-300 + +UBr4(g) + UBr4 = + 1.0000 U++++ + 4.0000 Br- + log_k 54.2926 + -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g) +# Enthalpy of formation: -610.1 kJ/mol + -analytic -3.5205e+002 -1.2867e-001 3.0898e+004 1.3781e+002 4.8223e+002 +# -Range: 0-300 + +UBr5(g) + UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- + log_k 61.4272 + -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g) +# Enthalpy of formation: -637.745 kJ/mol + -analytic -3.4693e+002 -1.4298e-001 2.8151e+004 1.4406e+002 4.3938e+002 +# -Range: 0-300 + +UCl(g) + UCl +1.0000 O2 = + 1.0000 Cl- + 1.0000 UO2+ + log_k 221.7887 + -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g) +# Enthalpy of formation: 188.2 kJ/mol + -analytic -4.1941e+001 -2.7879e-002 7.0800e+004 1.3954e+001 1.1048e+003 +# -Range: 0-300 + +UCl2(g) + UCl2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Cl- + log_k 183.7912 + -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g) +# Enthalpy of formation: -163 kJ/mol + -analytic -1.3677e+002 -6.7829e-002 6.2413e+004 5.3100e+001 9.7394e+002 +# -Range: 0-300 + +UCl3(g) + UCl3 = + 1.0000 U+++ + 3.0000 Cl- + log_k 58.6335 + -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g) +# Enthalpy of formation: -537.1 kJ/mol + -analytic -2.7942e+002 -1.0243e-001 2.8859e+004 1.0982e+002 4.5040e+002 +# -Range: 0-300 + +UCl4(g) + UCl4 = + 1.0000 U++++ + 4.0000 Cl- + log_k 46.3988 + -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g) +# Enthalpy of formation: -818.1 kJ/mol + -analytic -3.7971e+002 -1.3504e-001 3.0243e+004 1.4746e+002 4.7202e+002 +# -Range: 0-300 + +UCl5(g) + UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- + log_k 54.5311 + -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g) +# Enthalpy of formation: -882.5 kJ/mol + -analytic -3.8234e+002 -1.5109e-001 2.8170e+004 1.5654e+002 4.3968e+002 +# -Range: 0-300 + +UCl6(g) + UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- + log_k 63.4791 + -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g) +# Enthalpy of formation: -987.5 kJ/mol + -analytic -4.7128e+002 -1.9133e-001 3.2528e+004 1.9503e+002 5.0771e+002 +# -Range: 0-300 + +UF(g) + UF +1.0000 O2 = + 1.0000 F- + 1.0000 UO2+ + log_k 206.2684 + -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g) +# Enthalpy of formation: -52 kJ/mol + -analytic -6.1248e+001 -3.0360e-002 6.7619e+004 2.0095e+001 1.0551e+003 +# -Range: 0-300 + +UF2(g) + UF2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 F- + log_k 172.3563 + -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g) +# Enthalpy of formation: -530 kJ/mol + -analytic -4.3462e+002 -1.0881e-001 7.6778e+004 1.5835e+002 -8.8536e+005 +# -Range: 0-300 + +UF3(g) + UF3 = + 1.0000 U+++ + 3.0000 F- + log_k 47.2334 + -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g) +# Enthalpy of formation: -1054.2 kJ/mol + -analytic -3.3058e+002 -1.0866e-001 2.9694e+004 1.2551e+002 4.6344e+002 +# -Range: 0-300 + +UF4(g) + UF4 = + 1.0000 U++++ + 4.0000 F- + log_k 14.5980 + -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) +# Enthalpy of formation: -1601.2 kJ/mol + -analytic -4.4692e+002 -1.4314e-001 2.6427e+004 1.6791e+002 4.1250e+002 +# -Range: 0-300 + +UF5(g) + UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- + log_k 6.3801 + -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g) +# Enthalpy of formation: -1910 kJ/mol + -analytic -4.6981e+002 -1.6177e-001 2.0986e+004 1.8345e+002 3.2760e+002 +# -Range: 0-300 + +UF6(g) + UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- + log_k 18.2536 + -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g) +# Enthalpy of formation: -2148.6 kJ/mol + -analytic -5.7661e+002 -2.0409e-001 2.7680e+004 2.2743e+002 4.3209e+002 +# -Range: 0-300 + +UI(g) + UI +1.0000 O2 = + 1.0000 I- + 1.0000 UO2+ + log_k 230.8161 + -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g) +# Enthalpy of formation: 341 kJ/mol + -analytic -3.5819e+001 -2.6631e-002 7.2899e+004 1.2133e+001 1.1375e+003 +# -Range: 0-300 + +UI2(g) + UI2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 I- + log_k 194.5395 + -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g) +# Enthalpy of formation: 100 kJ/mol + -analytic -3.3543e+002 -9.5116e-002 7.6218e+004 1.2543e+002 -6.8683e+005 +# -Range: 0-300 + +UI3(g) + UI3 = + 1.0000 U+++ + 3.0000 I- + log_k 75.6033 + -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g) +# Enthalpy of formation: -140 kJ/mol + -analytic -2.6095e+002 -9.8782e-002 3.1972e+004 1.0456e+002 4.9897e+002 +# -Range: 0-300 + +UI4(g) + UI4 = + 1.0000 U++++ + 4.0000 I- + log_k 64.3272 + -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g) +# Enthalpy of formation: -308.8 kJ/mol + -analytic -3.5645e+002 -1.3022e-001 3.3347e+004 1.4051e+002 5.2046e+002 +# -Range: 0-300 + +UO(g) + UO +2.0000 H+ +1.0000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 211.6585 + -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g) +# Enthalpy of formation: 30.5 kJ/mol + -analytic -1.8007e+002 -3.1985e-002 7.8469e+004 5.8892e+001 -6.8071e+005 +# -Range: 0-300 + +UO2(g) + UO2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 125.6027 + -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g) +# Enthalpy of formation: -477.8 kJ/mol + -analytic -5.2789e+000 -3.5754e-003 4.2074e+004 -3.7117e+000 6.5653e+002 +# -Range: 0-300 + +UO2Cl2(g) + UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- + log_k 47.9630 + -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) +# Enthalpy of formation: -971.6 kJ/mol + -analytic -1.8035e+002 -6.5574e-002 2.3064e+004 6.8894e+001 3.5994e+002 +# -Range: 0-300 + +UO2F2(g) + UO2F2 = + 1.0000 UO2++ + 2.0000 F- + log_k 34.6675 + -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g) +# Enthalpy of formation: -1352.5 kJ/mol + -analytic -2.1498e+002 -6.9882e-002 2.1774e+004 7.9780e+001 3.3983e+002 +# -Range: 0-300 + +UO3(g) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 70.9480 + -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) +# Enthalpy of formation: -799.2 kJ/mol + -analytic -3.2820e+001 -2.6807e-003 2.6914e+004 5.7767e+000 4.1997e+002 +# -Range: 0-300 + +UOF4(g) + UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- + log_k 24.2848 + -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g) +# Enthalpy of formation: -1762 kJ/mol + -analytic -3.9592e+002 -1.3699e-001 2.4127e+004 1.5359e+002 3.7660e+002 +# -Range: 0-300 + +Xe(g) + Xe = + 1.0000 Xe + log_k -2.3640 + -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -2.0636e+001 5.1389e-003 2.0490e+002 5.1913e+000 2.8556e+005 +# -Range: 0-300 + +Zn(g) + Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ + log_k 85.4140 + -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) +# Enthalpy of formation: 130.4 kJ/mol + -analytic -1.0898e+001 -3.9871e-003 2.9068e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Zr(g) + Zr +4.0000 H+ +1.0000 O2 = + 1.0000 Zr++++ + 2.0000 H2O + log_k 277.1324 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g) +# Enthalpy of formation: 608.948 kJ/mol + +ZrF4(g) + ZrF4 = + 1.0000 Zr++++ + 4.0000 F- + log_k 142.9515 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g) +# Enthalpy of formation: -858.24 kJ/mol + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + log_k 0.0 + + Na+ + X- = NaX + log_k 0.0 + -llnl_gamma 4.0 + + K+ + X- = KX + log_k 0.7 + -llnl_gamma 3.0 + delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + log_k -0.08 + -llnl_gamma 6.0 + delta_h 1.4 # Merriam & Thomas, 1956 + + NH4+ + X- = NH4X + log_k 0.6 + -llnl_gamma 2.5 + delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2X- = CaX2 + log_k 0.8 + -llnl_gamma 6.0 + delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2X- = MgX2 + log_k 0.6 + -llnl_gamma 8.0 + delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2X- = SrX2 + log_k 0.91 + -llnl_gamma 5.0 + delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2X- = BaX2 + log_k 0.91 + -llnl_gamma 5.0 + delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2X- = MnX2 + log_k 0.52 + -llnl_gamma 6.0 + + Fe+2 + 2X- = FeX2 + log_k 0.44 + -llnl_gamma 6.0 + + Cu+2 + 2X- = CuX2 + log_k 0.6 + -llnl_gamma 6.0 + + Zn+2 + 2X- = ZnX2 + log_k 0.8 + -llnl_gamma 6.0 + + Cd+2 + 2X- = CdX2 + log_k 0.8 + -llnl_gamma 5.0 + + Pb+2 + 2X- = PbX2 + log_k 1.05 + -llnl_gamma 4.5 + + Al+3 + 3X- = AlX3 + log_k 0.41 + -llnl_gamma 9.0 + + AlOH+2 + 2X- = AlOHX2 + log_k 0.89 + -llnl_gamma 4.5 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + log_k 0.0 + + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + log_k 0.0 + + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 # = -pKa2,int + +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + log_k -17.60 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + log_k -3.5 # table 10.5 +# Iron + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + log_k 0.7 # LFER using table 10.5 + + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + log_k -2.5 # LFER using table 10.5 + +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + log_k 31.29 + + Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O + log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for HFO +# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L +# +# Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O +# log_k 12.56 +# +# Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O +# log_k 20.62 + +# 9/19/96 +# Added analytical expression for H2S, NH3, KSO4. +# Added species CaHSO4+. +# Added delta H for Goethite. + +RATES + +########### +#K-feldspar +########### +# +# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# chemical weathering: Lund University Press, Lund, 246 p. +# +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.16 # 10% K-fsp, 0.1 mm cubes +# -m 1.94 +# -parms 1.36e4 0.1 + +K-feldspar + -start + 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s + 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) + 3 rem parm(2) = corrects for field rate relative to lab rate + 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3134 * dif_temp + 30 pk_w = 15.3 + 1838 * dif_temp + 40 pk_OH = 14.2 + 3134 * dif_temp + 50 pk_CO2 = 14.6 + 1677 * dif_temp + #60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 + 80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time + 81 rem decrease rate on precipitation + 90 if SR("K-feldspar") > 1 then moles = moles * 0.1 + 100 save moles + -end + +########### +#Albite +########### +# +# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# chemical weathering: Lund University Press, Lund, 246 p. +# +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.43 # 2% Albite, 0.1 mm cubes +# -parms 2.72e3 0.1 + +Albite + -start + 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s + 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) + 3 rem parm(2) = corrects for field rate relative to lab rate + 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3359 * dif_temp + 30 pk_w = 14.8 + 2648 * dif_temp + 40 pk_OH = 13.7 + 3359 * dif_temp + #41 rem ^12.9 in Sverdrup, but larger than for oligoclase... + 50 pk_CO2 = 14.0 + 1677 * dif_temp + #60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 + 80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time + 81 rem decrease rate on precipitation + 90 if SR("Albite") > 1 then moles = moles * 0.1 + 100 save moles + -end + +######## +#Calcite +######## +# +# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, +# American Journal of Science, v. 278, p. 179-216. +# +# Example of KINETICS data block for calcite rate: +# +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 5.0 0.6 +Calcite + -start + 1 rem Modified from Plummer and others, 1978 + 2 rem parm(1) = A/V, 1/m parm(2) = exponent for m/m0 + + 10 si_cc = si("Calcite") + 20 if (m <= 0 and si_cc < 0) then goto 200 + 30 k1 = 10^(0.198 - 444.0 / (273.16 + tc) ) + 40 k2 = 10^(2.84 - 2177.0 / (273.16 + tc) ) + 50 if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) ) + 60 if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) ) + 70 t = 1 + 80 if m0 > 0 then t = m/m0 + 90 if t = 0 then t = 1 + 100 moles = parm(1) * (t)^parm(2) + 110 moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O")) + 120 moles = moles * (1 - 10^(2/3*si_cc)) + 130 moles = moles * time + 140 if (moles > m) then moles = m + 150 if (moles >= 0) then goto 200 + 160 temp = tot("Ca") + 170 mc = tot("C(4)") + 180 if mc < temp then temp = mc + 190 if -moles > temp then moles = -temp + 200 save moles + -end + +####### +#Pyrite +####### +# +# Williamson, M.A. and Rimstidt, J.D., 1994, +# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454. +# +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 2.0 0.67 .5 -0.11 +Pyrite + -start + 1 rem Williamson and Rimstidt, 1994 + 2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) + 3 rem parm(3) = exp for O2 parm(4) = exp for H+ + + 10 if (m <= 0) then goto 200 + 20 if (si("Pyrite") >= 0) then goto 200 + 20 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) + 30 moles = 10^rate * time + 40 if (moles > m) then moles = m + 200 save moles + -end + +########## +#Organic_C +########## +# +# Example of KINETICS data block for Organic_C rate: +# KINETICS 1 +# Organic_C +# -tol 1e-8 +# # m in mol/kgw +# -m0 5e-3 +# -m 5e-3 +Organic_C + -start + 1 rem Additive Monod kinetics + 2 rem Electron acceptors: O2, NO3, and SO4 + + 10 if (m <= 0) then goto 200 + 20 mO2 = mol("O2") + 30 mNO3 = tot("N(5)") + 40 mSO4 = tot("S(6)") + 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) + 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) + 70 moles = rate * m * (m/m0) * time + 80 if (moles > m) then moles = m + 200 save moles + -end + +########### +#Pyrolusite +########### +# +# Postma, D. and Appelo, C.A.J., 2000, GCA 64, in press +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +Pyrolusite + -start + 5 if (m <= 0.0) then goto 200 + 7 sr_pl = sr("Pyrolusite") + 9 if abs(1 - sr_pl) < 0.1 then goto 200 + 10 if (sr_pl > 1.0) then goto 100 + #20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells) + #22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5 + 30 Fe_t = tot("Fe(2)") + 32 if Fe_t < 1.e-8 then goto 200 + 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) + 50 if moles > Fe_t / 2 then moles = Fe_t / 2 + 70 if moles > m then moles = m + 90 goto 200 + 100 Mn_t = tot("Mn") + 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time + 120 if moles <= -Mn_t then moles = -Mn_t + 200 save moles + -end +END diff --git a/minteq.dat b/minteq.dat new file mode 100644 index 00000000..c031f715 --- /dev/null +++ b/minteq.dat @@ -0,0 +1,5650 @@ +# $Id$ +SOLUTION_MASTER_SPECIES +####################################################### +# essential definitions +####################################################### +Alkalinity CO3-2 2.0 61.0173 61.0173 +E e- 0 0 0 +H H+ -1. 1.008 1.008 +H(0) H2 0.0 1.008 +H(1) H+ -1. 1.008 +O H2O 0 16.00 16.00 +O(-2) H2O 0 16.00 16.00 +O(0) O2 0 16.00 16.00 +####################################################### +Ag Ag+ 0 107.868 107.868 +Al Al+3 0 26.9815 26.9815 +As H3AsO4 -1.0 74.9216 74.9216 +As(+3) H3AsO3 0.0 74.9216 +As(+5) H3AsO4 -1.0 74.9216 +B H3BO3 0.0 10.81 10.81 +Ba Ba+2 0 137.34 137.34 +Be Be+2 0 9.0122 9.0122 +Br Br- 0 79.904 79.904 +C CO3-2 2.0 61.0173 12.0111 +C(+4) CO3-2 2.0 61.0173 +#C(-4) CH4 0.0 16.042 +Cyanide Cyanide- 0 26.018 26.018 +Cyanate Cyanate- 0 42.017 42.017 +#DOM DOM-2.8 0 0 0 +#ClIG2 ClIG2 0 0 0 +Ca Ca+2 0 40.08 40.08 +Cd Cd+2 0 112.399 112.399 +Cl Cl- 0 35.453 35.453 +Cr CrO4-2 1 51.996 51.996 +Cr(2) Cr+2 0 51.996 +Cr(3) Cr(OH)2+ 1 51.996 +Cr(6) CrO4-2 1 51.996 +Cu Cu+2 0 63.546 63.546 +Cu(1) Cu+ 0 63.546 +Cu(2) Cu+2 0 63.546 +F F- 0 18.9984 18.9984 +Fe Fe+3 0.0 55.847 55.847 +Fe(+2) Fe+2 0.0 55.847 +Fe(+3) Fe+3 -2.0 55.847 +Hg Hg(OH)2 0 200.59 200.59 +Hg(2) Hg(OH)2 0 200.59 +Hg(1) Hg2+2 0 200.59 +Hg(0) Hg 0 200.59 +I I- 0 126.904 126.904 +K K+ 0 39.102 39.102 +Li Li+ 0 6.939 6.939 +Mg Mg+2 0 24.312 24.312 +Mn Mn+3 0.0 54.938 54.938 +Mn(2) Mn+2 0.0 54.938 +Mn(3) Mn+3 0.0 54.938 +Mn(6) MnO4-2 0.0 54.938 +Mn(7) MnO4- 0.0 54.938 +N NO3- 0.0 14.0067 14.0067 +N(-3) NH4+ 0.0 14.0067 +#N(0) N2 0.0 14.0067 +N(+3) NO2- 0.0 14.0067 +N(+5) NO3- 0.0 14.0067 +Na Na+ 0 22.9898 22.9898 +Ni Ni+2 0 58.71 58.71 +P PO4-3 2.0 30.9738 30.9738 +Pb Pb+2 0 207.19 207.19 +Rb Rb+ 0 85.4699 85.4699 +S SO4-2 0.0 96.0616 32.064 +S(-2) HS- 1.0 32.064 +S(6) SO4-2 0.0 96.0616 +Sb Sb(OH)6- 0. Sb 121.75 +Sb(3) Sb(OH)3 0. Sb +Sb(5) Sb(OH)6- 0 Sb +Se SeO4-2 0.0 78.96 78.96 +Se(-2) HSe- 0.0 78.96 +Se(4) SeO3-2 0.0 78.96 +Se(6) SeO4-2 0.0 78.96 +Si H4SiO4 0 96.1155 28.0843 +Sr Sr+2 0 87.62 87.62 +Tl Tl(OH)3 0 204.37 204.37 +Tl(1) Tl+ 0 204.37 +Tl(3) Tl(OH)3 0 204.37 +U UO2+2 0.0 238.0290 238.0290 +U(3) U+3 0.0 238.0290 +U(4) U+4 0.0 238.0290 +U(5) UO2+ 0.0 238.0290 +U(6) UO2+2 0.0 238.0290 +V VO2+ -2.0 50.94 50.94 +V(2) V+2 0 50.94 +V(3) V+3 -3.0 50.94 +V(4) VO+2 0 50.94 +V(5) VO2+ -2.0 50.94 +Zn Zn+2 0 65.37 65.37 +Benzoate Benzoate- 0 121.12 121.12 +Para_acetate Para_acetate- 1 134.14 134.14 +Isophthalate Isophthalate-2 1 164.12 164.12 +Diethylamine Diethylamine 0 73 73 +Nbutylamine Nbutylamine 1 73 73 +Methylamine Methylamine 1 31.018 31.018 +Dimethylamine Dimethylamine 1 45.028 45.028 +Tributylphosphate Tributylphosphate 0 265.97 265.97 +Hexylamine Hexylamine 1 101 101 +Ethylenediamine Ethylenediamine 2 60.12 60.12 +Npropylamine Npropylamine 1 59.04 59.04 +Isopropylamine Isopropylamine 1 59.04 59.04 +Trimethylamine Trimethylamine 1 59.04 59.04 +Citrate Citrate-3 2 189.06 189.06 +Nta Nta-3 1 188.06 188.06 +Edta Edta-4 2 276 276 +Propanoate Propanoate- 1 73.032 73.032 +Butanoate Butanoate- 0 87.043 87.043 +Isobutyrate Isobutyrate- 1 87.043 87.043 +Two_methylpyridine Two_methylpyridine 1 94 94 +Three_methylpyridine Three_methylpyridine 1 94 94 +Four_methylpyridine Four_methylpyridine 1 94 94 +Formate Formate- 0 45.02 45.02 +Isovalerate Isovalerate- 1 101.13 101.13 +Valerate Valerate- 1 101.13 101.13 +Acetate Acetate- 1 59.05 59.05 +Tartrate Tartrate-2 0 148.09 148.09 +Glycine Glycine- 1 74.07 74.07 +Salicylate Salicylate-2 1 136.12 136.12 +Glutamate Glutamate-2 1 145.13 145.13 +Phthalate Phthalate-2 1 164.13 164.13 +SOLUTION_SPECIES +####################################################### +# essential definitions +####################################################### +e- = e- + log_k 0 + delta_h 0 kcal +H+ = H+ + log_k 0 + delta_h 0 kcal + -gamma 9.0 0.0 +H2O = H2O + log_k 0 + delta_h 0 kcal +2H2O = O2 + 4H+ + 4e- + log_k -86.08 + delta_h 134.79 kcal +2 H+ + 2 e- = H2 + log_k -3.15 + delta_h -1.759 kcal +CO3-2 = CO3-2 + log_k 0 + delta_h 0 kcal + -gamma 5.4 0.0 +####################################################### +Ag+ = Ag+ + log_k 0 + delta_h 0 kcal +Al+3 = Al+3 + log_k 0 + delta_h 0 kcal + -gamma 9.0 0.0 +H3AsO4 = H3AsO4 + log_k 0 + delta_h 0 kcal +H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O + log_k 19.444 + delta_h -30.015 kcal +H3BO3 = H3BO3 + log_k 0 + delta_h 0 kcal +Ba+2 = Ba+2 + log_k 0 + delta_h 0 kcal + -gamma 5.0 0.0 +Be+2 = Be+2 + log_k 0 + delta_h 0 kcal +Br- = Br- + log_k 0 + delta_h 0 kcal + -gamma 4.0 0.0 +Cyanide- = Cyanide- + log_k 0 + delta_h 0 kcal +Cyanate- = Cyanate- + log_k 0 + delta_h 0 kcal +Ca+2 = Ca+2 + log_k 0 + delta_h 0 kcal + -gamma 6.0 .165 +Cd+2 = Cd+2 + log_k 0 + delta_h 0 kcal +Cl- = Cl- + log_k 0 + delta_h 0 kcal + -gamma 3.0 .015 +CrO4-2 = CrO4-2 + log_k 0 + delta_h 0 kcal + -gamma 4.0 0.0 +Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O + log_k 2.947 + delta_h 6.36 kcal +CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O + log_k 67.376 + delta_h -103 kcal +Cu+2 = Cu+2 + log_k 0 + delta_h 0 kcal + -gamma 2.5 0.0 +Cu+2 + e- = Cu+ + log_k 2.72 + delta_h 1.65 kcal + -gamma 2.5 0.0 +F- = F- + log_k 0 + delta_h 0 kcal + -gamma 3.5 0.0 +Fe+3 = Fe+3 + log_k 0 + delta_h 0 kcal + -gamma 9.0 0.0 +Fe+3 + e- = Fe+2 + log_k 13.032 + delta_h -10 kcal + -gamma 6.0 0.0 +Hg(OH)2 = Hg(OH)2 + log_k 0 + delta_h 0 kcal +2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O + log_k 42.987 + delta_h -63.59 kcal + -gamma 4.0 0.0 +0.5Hg2+2 + e- = Hg + log_k 6.9316 + delta_h -16.605 kcal +I- = I- + log_k 0 + delta_h 0 kcal +K+ = K+ + log_k 0 + delta_h 0 kcal + -gamma 3.0 .015 +Li+ = Li+ + log_k 0 + delta_h 0 kcal + -gamma 6.0 0.0 +Mg+2 = Mg+2 + log_k 0 + delta_h 0 kcal + -gamma 6.5 .20 +Mn+2 + 4H2O = MnO4- + 8H+ + 5e- + log_k -127.824 + delta_h 176.62 kcal + -gamma 3.0 0 +Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- + log_k -118.44 + delta_h 150.02 kcal + -gamma 5.0 0 +Mn+3 = Mn+3 + log_k 0 + delta_h 0 kcal + -gamma 9.0 0.0 +Mn+3 + e- = Mn+2 + log_k 25.507 + delta_h 25.76 kcal + -gamma 6.0 0.0 +NO3- = NO3- + log_k 0 + delta_h 0 kcal + -gamma 3.0 0.0 +NO3- + 2H+ + 2e- = NO2- + H2O + log_k 28.57 + delta_h -43.76 kcal +NO3- + 10H+ + 8e- = NH4+ + 3H2O + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5 0.0 +Na+ = Na+ + log_k 0 + delta_h 0 kcal + -gamma 4.0 .075 +Ni+2 = Ni+2 + log_k 0 + delta_h 0 kcal +PO4-3 = PO4-3 + log_k 0 + delta_h 0 kcal + -gamma 5.0 0.0 +Pb+2 = Pb+2 + log_k 0 + delta_h 0 kcal +Rb+ = Rb+ + log_k 0 + delta_h 0 kcal +SO4-2 = SO4-2 + log_k 0 + delta_h 0 kcal + -gamma 4.0 -.04 +SO4-2 + 9H+ + 8e- = HS- + 4H2O + log_k 33.66 + delta_h -60.14 kcal + -gamma 3.5 0.0 +Sb(OH)6- = Sb(OH)6- + log_k 0 + delta_h 0 kcal +Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O + log_k 25.7791 + delta_h 0 kcal +SeO4-2 = SeO4-2 + log_k 0 + delta_h 0 kcal + -gamma 4.0 0.0 +HSeO3- + 6e- + 6H+ = HSe- + 3H2O + log_k 35.38 + delta_h -78.17 kcal +SeO4-2 + 2e- + 3H+ = HSeO3- + H2O + log_k 36.319 + delta_h -48.095 kcal +H4SiO4 = H4SiO4 + log_k 0 + delta_h 0 kcal +Sr+2 = Sr+2 + log_k 0 + delta_h 0 kcal + -gamma 5.0 0.0 +Tl(OH)3 = Tl(OH)3 + log_k 0 + delta_h 0 kcal +Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O + log_k 48.0178 + delta_h 0 kcal +UO2+2 = UO2+2 + log_k 0 + delta_h 0 kcal +UO2+2 + e- = UO2+ + log_k 2.785 + delta_h -3.3 kcal +UO2+2 + 2e- + 4H+ = U+4 + 2H2O + log_k 9.216 + delta_h -34.43 kcal +UO2+2 + 3e- + 4H+ = U+3 + 2H2O + log_k 0.42 + delta_h -10.03 kcal +VO2+ = VO2+ + log_k 0 + delta_h 0 kcal +VO2+ + e- + 2H+ = VO+2 + H2O + log_k 16.93 + delta_h -29.32 kcal +VO2+ + 2e- + 4H+ = V+3 + 2H2O + log_k 22.61 + delta_h -44.23 kcal +VO2+ + 3e- + 4H+ = V+2 + 2H2O + log_k 18.38 + delta_h -35.33 kcal +Zn+2 = Zn+2 + log_k 0 + delta_h 0 kcal + -gamma 6.0 0.0 +Benzoate- = Benzoate- + log_k 0 + delta_h 0 kcal +Para_acetate- = Para_acetate- + log_k 0 + delta_h 0 kcal +Isophthalate-2 = Isophthalate-2 + log_k 0 + delta_h 0 kcal +Diethylamine = Diethylamine + log_k 0 + delta_h 0 kcal +Nbutylamine = Nbutylamine + log_k 0 + delta_h 0 kcal +Methylamine = Methylamine + log_k 0 + delta_h 0 kcal +Dimethylamine = Dimethylamine + log_k 0 + delta_h 0 kcal +Tributylphosphate = Tributylphosphate + log_k 0 + delta_h 0 kcal +Hexylamine = Hexylamine + log_k 0 + delta_h 0 kcal +Ethylenediamine = Ethylenediamine + log_k 0 + delta_h 0 kcal +Npropylamine = Npropylamine + log_k 0 + delta_h 0 kcal +Isopropylamine = Isopropylamine + log_k 0 + delta_h 0 kcal +Trimethylamine = Trimethylamine + log_k 0 + delta_h 0 kcal +Citrate-3 = Citrate-3 + log_k 0 + delta_h 0 kcal +Nta-3 = Nta-3 + log_k 0 + delta_h 0 kcal +Edta-4 = Edta-4 + log_k 0 + delta_h 0 kcal +Propanoate- = Propanoate- + log_k 0 + delta_h 0 kcal +Butanoate- = Butanoate- + log_k 0 + delta_h 0 kcal +Isobutyrate- = Isobutyrate- + log_k 0 + delta_h 0 kcal +Two_methylpyridine = Two_methylpyridine + log_k 0 + delta_h 0 kcal +Three_methylpyridine = Three_methylpyridine + log_k 0 + delta_h 0 kcal +Four_methylpyridine = Four_methylpyridine + log_k 0 + delta_h 0 kcal +Formate- = Formate- + log_k 0 + delta_h 0 kcal +Isovalerate- = Isovalerate- + log_k 0 + delta_h 0 kcal +Valerate- = Valerate- + log_k 0 + delta_h 0 kcal +Acetate- = Acetate- + log_k 0 + delta_h 0 kcal +Tartrate-2 = Tartrate-2 + log_k 0 + delta_h 0 kcal +Glycine- = Glycine- + log_k 0 + delta_h 0 kcal +Salicylate-2 = Salicylate-2 + log_k 0 + delta_h 0 kcal +Glutamate-2 = Glutamate-2 + log_k 0 + delta_h 0 kcal +Phthalate-2 = Phthalate-2 + log_k 0 + delta_h 0 kcal +SOLUTION_SPECIES +H2O = OH- + H+ + log_k -13.998 + delta_h 13.345 kcal + -gamma 3.5 0 +H4SiO4 = H3SiO4- + H+ + log_k -9.93 + delta_h 8.935 kcal + -gamma 4 0 + -analytical 6.368 -0.016346 -3405.9 +H4SiO4 = H2SiO4-2 + 2H+ + log_k -21.619 + delta_h 29.714 kcal + -gamma 5.4 0 + -analytical 39.478 -0.065927 -12355.1 +H4SiO4 + 6F- + 4H+ = SiF6-2 + 4H2O + log_k 30.18 + delta_h -16.26 kcal + -gamma 5 0 +H3BO3 = H2BO3- + H+ + log_k -9.24 + delta_h 3.224 kcal + -gamma 2.5 0 + -analytical 24.3919 0.012078 -1343.9 -13.2258 +H3BO3 + F- = BF(OH)3- + log_k -0.399 + delta_h 1.85 kcal + -gamma 2.5 0 +H3BO3 + 2F- + H+ = BF2(OH)2- + H2O + log_k 7.63 + delta_h 1.635 kcal + -gamma 2.5 0 +H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O + log_k 13.667 + delta_h -1.58 kcal + -gamma 2.5 0 +H3BO3 + 4F- + 3H+ = BF4- + 3H2O + log_k 20.274 + delta_h -1.795 kcal + -gamma 2.5 0 +NH4+ = NH3 + H+ + log_k -9.252 + delta_h 12.48 kcal + -analytical 0.6322 -0.001225 -2835.76 +NH4+ + SO4-2 = NH4SO4- + log_k 1.11 + delta_h 0 kcal + -gamma 5 0 +Mg+2 + H2O = MgOH+ + H+ + log_k -11.79 + delta_h 15.935 kcal + -gamma 6.5 0 + -analytical -3.53 0.00513 -2917.1 +Mg+2 + F- = MgF+ + log_k 1.82 + delta_h 4.674 kcal + -gamma 4.5 0 +Mg+2 + CO3-2 = MgCO3 + log_k 2.98 + delta_h 2.022 kcal + -analytical 0.991 0.00667 +Mg+2 + CO3-2 + H+ = MgHCO3+ + log_k 11.4 + delta_h -2.43 kcal + -gamma 4 0 +# Minteq a_e has more constants than phreeqc, can not use +# -analytical_expression -4.179 0.012734 2902.39 0.0 2.29812E-5 +Mg+2 + SO4-2 = MgSO4 + log_k 2.25 + delta_h 1.399 kcal +Mg+2 + PO4-3 = MgPO4- + log_k 6.589 + delta_h 3.1 kcal + -gamma 5.4 0 +Mg+2 + PO4-3 + 2H+ = MgH2PO4+ + log_k 21.066 + delta_h -1.12 kcal + -gamma 5.4 0 +Mg+2 + PO4-3 + H+ = MgHPO4 + log_k 15.22 + delta_h -0.23 kcal +Ca+2 + H2O = CaOH+ + H+ + log_k -12.598 + delta_h 14.535 kcal + -gamma 6 0 +Ca+2 + CO3-2 + H+ = CaHCO3+ + log_k 11.33 + delta_h 1.79 kcal + -gamma 6 0 + -analytical -9.448 0.03709 2902.39 +Ca+2 + CO3-2 = CaCO3 + log_k 3.15 + delta_h 4.03 kcal + -analytical -27.393 0.05617 4114.0 +Ca+2 + SO4-2 = CaSO4 + log_k 2.309 + delta_h 1.47 kcal +Ca+2 + PO4-3 + H+ = CaHPO4 + log_k 15.085 + delta_h -0.23 kcal +Ca+2 + PO4-3 = CaPO4- + log_k 6.459 + delta_h 3.1 kcal + -gamma 5.4 0 +Ca+2 + PO4-3 + 2H+ = CaH2PO4+ + log_k 20.96 + delta_h -1.12 kcal + -gamma 5.4 0 +Ca+2 + F- = CaF+ + log_k 0.94 + delta_h 3.798 kcal + -gamma 5 0 +Na+ + CO3-2 = NaCO3- + log_k 1.268 + delta_h 8.911 kcal + -gamma 5.4 0 +Na+ + CO3-2 + H+ = NaHCO3 + log_k 10.08 + delta_h 0 kcal +Na+ + SO4-2 = NaSO4- + log_k 0.7 + delta_h 1.12 kcal + -gamma 5.4 0 +Na+ + PO4-3 + H+ = NaHPO4- + log_k 12.636 + delta_h 0 kcal + -gamma 5.4 0 +Na+ + F- = NaF + log_k -0.79 + delta_h 0 kcal +K+ + SO4-2 = KSO4- + log_k 0.85 + delta_h 2.25 kcal + -gamma 5.4 0 + -analytical 3.106 0.00 -673.6 +K+ + PO4-3 + H+ = KHPO4- + log_k 12.64 + -gamma 5.4 0 + delta_h 0 kcal +Al+3 + H2O = AlOH+2 + H+ + log_k -4.99 + delta_h 11.899 kcal + -gamma 5.4 0 +Al+3 + 2H2O = Al(OH)2+ + 2H+ + log_k -10.1 + delta_h 0 kcal + -gamma 5.4 0 +Al+3 + 4H2O = Al(OH)4- + 4H+ + log_k -23 + delta_h 44.06 kcal + -gamma 4.5 0 +Al+3 + F- = AlF+2 + log_k 7.01 + delta_h 0 kcal + -gamma 5.4 0 +Al+3 + 2F- = AlF2+ + log_k 12.75 + delta_h 20 kcal + -gamma 5.4 0 +Al+3 + 3F- = AlF3 + log_k 17.02 + delta_h 2.5 kcal +Al+3 + 4F- = AlF4- + log_k 19.72 + delta_h 0 kcal + -gamma 4.5 0 +Al+3 + SO4-2 = AlSO4+ + log_k 3.02 + delta_h 2.15 kcal + -gamma 4.5 0 +Al+3 + 2SO4-2 = Al(SO4)2- + log_k 4.92 + delta_h 2.84 kcal + -gamma 4.5 0 +Al+3 + 3H2O = Al(OH)3 + 3H+ + log_k -16 + delta_h 0 kcal +Fe+2 + H2O = FeOH+ + H+ + log_k -9.5 + delta_h 13.199 kcal + -gamma 5 0 +Fe+2 + 3H2O = Fe(OH)3- + 3H+ + log_k -31 + delta_h 30.3 kcal + -gamma 5 0 +Fe+2 + SO4-2 = FeSO4 + log_k 2.25 + delta_h 3.23 kcal +Fe+2 + PO4-3 + 2H+ = FeH2PO4+ + log_k 22.253 + delta_h 0 kcal + -gamma 5.4 0 +Fe+2 + 2H2O = Fe(OH)2 + 2H+ + log_k -20.57 + delta_h 28.565 kcal +Fe+2 + PO4-3 + H+ = FeHPO4 + log_k 15.95 + delta_h 0 kcal +Fe+2 + 2HS- = Fe(HS)2 + log_k 8.95 + delta_h 0 kcal +Fe+2 + 3HS- = Fe(HS)3- + log_k 10.987 + delta_h 0 kcal +Fe+3 + H2O = FeOH+2 + H+ + log_k -2.19 + delta_h 10.399 kcal + -gamma 5 0 +Fe+3 + PO4-3 + H+ = FeHPO4+ + log_k 17.78 + delta_h -7.3 kcal + -gamma 5.4 0 +Fe+3 + SO4-2 = FeSO4+ + log_k 3.92 + delta_h 3.91 kcal + -gamma 5 0 +Fe+3 + Cl- = FeCl+2 + log_k 1.48 + delta_h 5.6 kcal + -gamma 5 0 +Fe+3 + 2Cl- = FeCl2+ + log_k 2.13 + delta_h 0 kcal + -gamma 5 0 +Fe+3 + 3Cl- = FeCl3 + log_k 1.13 + delta_h 0 kcal +Fe+3 + 2H2O = Fe(OH)2+ + 2H+ + log_k -5.67 + delta_h 0 kcal + -gamma 5.4 0 +Fe+3 + 3H2O = Fe(OH)3 + 3H+ + log_k -13.6 + delta_h 0 kcal +Fe+3 + 4H2O = Fe(OH)4- + 4H+ + log_k -21.6 + delta_h 0 kcal + -gamma 5.4 0 +Fe+3 + PO4-3 + 2H+ = FeH2PO4+2 + log_k 24.98 + delta_h 0 kcal + -gamma 5.4 0 +Fe+3 + F- = FeF+2 + log_k 6.199 + delta_h 2.699 kcal + -gamma 5 0 +Fe+3 + 2F- = FeF2+ + log_k 10.8 + delta_h 4.8 kcal + -gamma 5 0 +Fe+3 + 3F- = FeF3 + log_k 14 + delta_h 5.399 kcal +Fe+3 + 2SO4-2 = Fe(SO4)2- + log_k 5.42 + delta_h 4.6 kcal +2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ + log_k -2.95 + delta_h 13.5 kcal +3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ + log_k -6.3 + delta_h 14.3 kcal +Li+ + SO4-2 = LiSO4- + log_k 0.64 + delta_h 0 kcal + -gamma 5 0 +Sr+2 + H2O = SrOH+ + H+ + log_k -13.178 + delta_h 14.495 kcal + -gamma 5 0 +Ba+2 + H2O = BaOH+ + H+ + log_k -13.358 + delta_h 15.095 kcal + -gamma 5 0 +Mn+2 + Cl- = MnCl+ + log_k 0.607 + delta_h 0 kcal + -gamma 5 0 +Mn+2 + 2Cl- = MnCl2 + log_k 0.041 + delta_h 0 kcal +Mn+2 + 3Cl- = MnCl3- + log_k -0.305 + delta_h 0 kcal + -gamma 5 0 +Mn+2 + H2O = MnOH+ + H+ + log_k -10.59 + delta_h 14.399 kcal + -gamma 5 0 +Mn+2 + 3H2O = Mn(OH)3- + 3H+ + log_k -34.8 + delta_h 0 kcal + -gamma 5 0 +Mn+2 + F- = MnF+ + log_k 0.85 + delta_h 0 kcal + -gamma 5 0 +Mn+2 + SO4-2 = MnSO4 + log_k 2.26 + delta_h 2.17 kcal +Mn+2 + 2NO3- = Mn(NO3)2 + log_k 0.6 + delta_h -0.396 kcal +Mn+2 + CO3-2 + H+ = MnHCO3+ + log_k 11.6 + delta_h 0 kcal + -gamma 5 0 +Cu+ + 2Cl- = CuCl2- + log_k 5.5 + delta_h -0.42 kcal + -gamma 4 0 +Cu+ + 3Cl- = CuCl3-2 + log_k 5.7 + delta_h 0.26 kcal + -gamma 5 0 +Cu+ + 2HS- = Cu(S4)2-3 + 2H+ + log_k 3.39 + delta_h 0 kcal + -gamma 23 0 + -no_check + -mass_balance Cu(1)(S(-2)4)2 +Cu+ + 2HS- = CuS4S5-3 + 2H+ + log_k 2.66 + delta_h 0 kcal + -gamma 25 0 + -no_check + -mass_balance Cu(1)S(-2)4S(-2)5 +Cu+2 + Acetate- = CuAcetate+ + log_k 2.22 + delta_h 0 kcal +Cu+2 + Glycine- = CuGlycine+ + log_k 8.62 + delta_h 0 kcal +2Cu+2 + Glycine- = Cu2Glycine+3 + log_k 15.64 + delta_h 0 kcal +Cu+2 + Salicylate-2 = CuSalicylate + log_k 10.64 + delta_h 0 kcal +2Cu+2 + Salicylate-2 = Cu2Salicylate+2 + log_k 16.94 + delta_h 0 kcal +Cu+2 + Glutamate-2 = CuGlutamate + log_k 8.33 + delta_h 0 kcal +2Cu+2 + Glutamate-2 = Cu2Glutamate+2 + log_k 14.84 + delta_h 0 kcal +2Cu+2 + Phthalate-2 = Cu2Phthalate+2 + log_k 5.3 + delta_h 0 kcal +Cu+2 + CO3-2 = CuCO3 + log_k 6.73 + delta_h 0 kcal +Cu+2 + 2CO3-2 = Cu(CO3)2-2 + log_k 9.83 + delta_h 0 kcal +Cu+2 + Cl- = CuCl+ + log_k 0.43 + delta_h 8.65 kcal + -gamma 4 0 +Cu+2 + 2Cl- = CuCl2 + log_k 0.16 + delta_h 10.56 kcal +Cu+2 + 3Cl- = CuCl3- + log_k -2.29 + delta_h 13.69 kcal + -gamma 4 0 +Cu+2 + 4Cl- = CuCl4-2 + log_k -4.59 + delta_h 7.78 kcal + -gamma 5 0 +Cu+2 + F- = CuF+ + log_k 1.26 + delta_h 1.62 kcal +Cu+2 + H2O = CuOH+ + H+ + log_k -8 + delta_h 0 kcal + -gamma 4 0 +Cu+2 + 2H2O = Cu(OH)2 + 2H+ + log_k -13.68 + delta_h 0 kcal +Cu+2 + 3H2O = Cu(OH)3- + 3H+ + log_k -26.899 + delta_h 0 kcal +Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ + log_k -39.6 + delta_h 0 kcal +2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + log_k -10.359 + delta_h 17.539 kcal + -analytical 2.497 0.0 -3833.0 +Cu+2 + SO4-2 = CuSO4 + log_k 2.31 + delta_h 1.22 kcal +Cu+2 + 3HS- = Cu(HS)3- + log_k 25.899 + delta_h 0 kcal +Cu+2 + CO3-2 + H+ = CuHCO3+ + log_k 13 + delta_h 0 kcal +Zn+2 + Cl- = ZnCl+ + log_k 0.43 + delta_h 7.79 kcal + -gamma 4 0 +Zn+2 + 2Cl- = ZnCl2 + log_k 0.45 + delta_h 8.5 kcal +Zn+2 + 3Cl- = ZnCl3- + log_k 0.5 + delta_h 9.56 kcal + -gamma 4 0 +Zn+2 + 4Cl- = ZnCl4-2 + log_k 0.199 + delta_h 10.96 kcal + -gamma 5 0 +Zn+2 + F- = ZnF+ + log_k 1.15 + delta_h 2.22 kcal +Zn+2 + H2O = ZnOH+ + H+ + log_k -8.96 + delta_h 13.399 kcal +Zn+2 + 2H2O = Zn(OH)2 + 2H+ + log_k -16.899 + delta_h 0 kcal +Zn+2 + 3H2O = Zn(OH)3- + 3H+ + log_k -28.399 + delta_h 0 kcal +Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ + log_k -41.199 + delta_h 0 kcal +Zn+2 + H2O + Cl- = ZnOHCl + H+ + log_k -7.48 + delta_h 0 kcal +Zn+2 + 2HS- = Zn(HS)2 + log_k 14.94 + delta_h 0 kcal +Zn+2 + 3HS- = Zn(HS)3- + log_k 16.1 + delta_h 0 kcal +Zn+2 + SO4-2 = ZnSO4 + log_k 2.37 + delta_h 1.36 kcal +Zn+2 + 2SO4-2 = Zn(SO4)2-2 + log_k 3.28 + delta_h 0 kcal +Zn+2 + Br- = ZnBr+ + log_k -0.58 + delta_h 0 kcal +Zn+2 + 2Br- = ZnBr2 + log_k -0.98 + delta_h 0 kcal +Zn+2 + I- = ZnI+ + log_k -2.91 + delta_h 0 kcal +Zn+2 + 2I- = ZnI2 + log_k -1.69 + delta_h 0 kcal +Zn+2 + CO3-2 + H+ = ZnHCO3+ + log_k 12.4 + delta_h 0 kcal +Zn+2 + CO3-2 = ZnCO3 + log_k 5.3 + delta_h 0 kcal +Zn+2 + 2CO3-2 = Zn(CO3)2-2 + log_k 9.63 + delta_h 0 kcal +Cd+2 + Cl- = CdCl+ + log_k 1.98 + delta_h 0.59 kcal +Cd+2 + 2Cl- = CdCl2 + log_k 2.6 + delta_h 1.24 kcal +Cd+2 + 3Cl- = CdCl3- + log_k 2.399 + delta_h 3.9 kcal +Cd+2 + F- = CdF+ + log_k 1.1 + delta_h 0 kcal +Cd+2 + 2F- = CdF2 + log_k 1.5 + delta_h 0 kcal +Cd+2 + 3CO3-2 = Cd(CO3)3-4 + log_k 6.22 + delta_h 0 kcal +Cd+2 + H2O = CdOH+ + H+ + log_k -10.08 + delta_h 13.1 kcal +Cd+2 + 2H2O = Cd(OH)2 + 2H+ + log_k -20.35 + delta_h 0 kcal +Cd+2 + 3H2O = Cd(OH)3- + 3H+ + log_k -33.3 + delta_h 0 kcal +Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ + log_k -47.35 + delta_h 0 kcal +2Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.39 + delta_h 10.899 kcal +Cd+2 + H2O + Cl- = CdOHCl + H+ + log_k -7.404 + delta_h 4.355 kcal +Cd+2 + NO3- = CdNO3+ + log_k 0.399 + delta_h -5.2 kcal +Cd+2 + SO4-2 = CdSO4 + log_k 2.46 + delta_h 1.08 kcal +Cd+2 + HS- = CdHS+ + log_k 10.17 + delta_h 0 kcal +Cd+2 + 2HS- = Cd(HS)2 + log_k 16.53 + delta_h 0 kcal +Cd+2 + 3HS- = Cd(HS)3- + log_k 18.71 + delta_h 0 kcal +Cd+2 + 4HS- = Cd(HS)4-2 + log_k 20.9 + delta_h 0 kcal +Cd+2 + Br- = CdBr+ + log_k 2.17 + delta_h -0.81 kcal +Cd+2 + 2Br- = CdBr2 + log_k 2.899 + delta_h 0 kcal +Cd+2 + I- = CdI+ + log_k 2.15 + delta_h -2.37 kcal +Cd+2 + 2I- = CdI2 + log_k 3.59 + delta_h 0 kcal +Cd+2 + CO3-2 + H+ = CdHCO3+ + log_k 12.4 + delta_h 0 kcal +Cd+2 + CO3-2 = CdCO3 + log_k 5.399 + delta_h 0 kcal +Cd+2 + 2SO4-2 = Cd(SO4)2-2 + log_k 3.5 + delta_h 0 kcal +Pb+2 + Cl- = PbCl+ + log_k 1.6 + delta_h 4.38 kcal +Pb+2 + 2Cl- = PbCl2 + log_k 1.8 + delta_h 1.08 kcal +Pb+2 + 3Cl- = PbCl3- + log_k 1.699 + delta_h 2.17 kcal +Pb+2 + 4Cl- = PbCl4-2 + log_k 1.38 + delta_h 3.53 kcal +Pb+2 + 2CO3-2 = Pb(CO3)2-2 + log_k 10.64 + delta_h 0 kcal +Pb+2 + F- = PbF+ + log_k 1.25 + delta_h 0 kcal +Pb+2 + 2F- = PbF2 + log_k 2.56 + delta_h 0 kcal +Pb+2 + 3F- = PbF3- + log_k 3.42 + delta_h 0 kcal +Pb+2 + 4F- = PbF4-2 + log_k 3.1 + delta_h 0 kcal +Pb+2 + H2O = PbOH+ + H+ + log_k -7.71 + delta_h 0 kcal +Pb+2 + 2H2O = Pb(OH)2 + 2H+ + log_k -17.12 + delta_h 0 kcal +Pb+2 + 3H2O = Pb(OH)3- + 3H+ + log_k -28.06 + delta_h 0 kcal +2Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.36 + delta_h 0 kcal +Pb+2 + NO3- = PbNO3+ + log_k 1.17 + delta_h 0 kcal +Pb+2 + SO4-2 = PbSO4 + log_k 2.75 + delta_h 0 kcal +Pb+2 + 2HS- = Pb(HS)2 + log_k 15.27 + delta_h 0 kcal +Pb+2 + 3HS- = Pb(HS)3- + log_k 16.57 + delta_h 0 kcal +3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ + log_k -23.88 + delta_h 26.5 kcal +Pb+2 + Br- = PbBr+ + log_k 1.77 + delta_h 2.88 kcal +Pb+2 + 2Br- = PbBr2 + log_k 1.44 + delta_h 0 kcal +Pb+2 + I- = PbI+ + log_k 1.94 + delta_h 0 kcal +Pb+2 + 2I- = PbI2 + log_k 3.199 + delta_h 0 kcal +Pb+2 + CO3-2 = PbCO3 + log_k 7.24 + delta_h 0 kcal +Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ + log_k -39.699 + delta_h 0 kcal +Pb+2 + 2SO4-2 = Pb(SO4)2-2 + log_k 3.47 + delta_h 0 kcal +Pb+2 + CO3-2 + H+ = PbHCO3+ + log_k 13.2 + delta_h 0 kcal +Ni+2 + Br- = NiBr+ + log_k 0.5 + delta_h 0 kcal +Ni+2 + Cl- = NiCl+ + log_k 0.399 + delta_h 0 kcal +Ni+2 + F- = NiF+ + log_k 1.3 + delta_h 0 kcal +Ni+2 + H2O = NiOH+ + H+ + log_k -9.86 + delta_h 12.42 kcal +Ni+2 + 2H2O = Ni(OH)2 + 2H+ + log_k -19 + delta_h 0 kcal +Ni+2 + 3H2O = Ni(OH)3- + 3H+ + log_k -30 + delta_h 0 kcal +Ni+2 + SO4-2 = NiSO4 + log_k 2.29 + delta_h 1.52 kcal +Ni+2 + 2Cl- = NiCl2 + log_k 0.96 + delta_h 0 kcal +Ni+2 + CO3-2 + H+ = NiHCO3+ + log_k 12.47 + delta_h 0 kcal +Ni+2 + CO3-2 = NiCO3 + log_k 6.87 + delta_h 0 kcal +Ni+2 + 2CO3-2 = Ni(CO3)2-2 + log_k 10.11 + delta_h 0 kcal +Ni+2 + 2SO4-2 = Ni(SO4)2-2 + log_k 1.02 + delta_h 0 kcal +Ni+2 + Acetate- = NiAcetate+ + log_k 1.43 + delta_h 0 kcal +Ni+2 + Glycine- = NiGlycine+ + log_k 6.18 + delta_h 0 kcal +2Ni+2 + Glycine- = Ni2Glycine+3 + log_k 11.13 + delta_h 0 kcal +Ni+2 + Salicylate-2 = NiSalicylate + log_k 6.95 + delta_h 0 kcal +2Ni+2 + Salicylate-2 = Ni2Salicylate+2 + log_k 11.75 + delta_h 0 kcal +Ni+2 + Glutamate-2 = NiGlutamate + log_k 5.9 + delta_h 0 kcal +2Ni+2 + Glutamate-2 = Ni2Glutamate+2 + log_k 10.34 + delta_h 0 kcal +Ni+2 + Phthalate-2 = NiPhthalate + log_k 2.95 + delta_h 0 kcal +Ag+ + Br- = AgBr + log_k 4.24 + delta_h 0 kcal +Ag+ + 2Br- = AgBr2- + log_k 7.28 + delta_h 0 kcal +Ag+ + Cl- = AgCl + log_k 3.27 + delta_h -2.68 kcal +Ag+ + 2Cl- = AgCl2- + log_k 5.27 + delta_h -3.93 kcal +Ag+ + 3Cl- = AgCl3-2 + log_k 5.29 + delta_h 0 kcal +Ag+ + 4Cl- = AgCl4-3 + log_k 5.51 + delta_h 0 kcal +Ag+ + F- = AgF + log_k 0.36 + delta_h -2.83 kcal +Ag+ + HS- = AgHS + log_k 14.05 + delta_h 0 kcal +Ag+ + 2HS- = Ag(HS)2- + log_k 18.45 + delta_h 0 kcal +Ag+ + I- = AgI + log_k 6.6 + delta_h 0 kcal +Ag+ + 2I- = AgI2- + log_k 10.68 + delta_h 0 kcal +Ag+ + H2O = AgOH + H+ + log_k -12 + delta_h 0 kcal +Ag+ + 2H2O = Ag(OH)2- + 2H+ + log_k -24 + delta_h 0 kcal +Ag+ + SO4-2 = AgSO4- + log_k 1.29 + delta_h 1.49 kcal +Ag+ + NO3- = AgNO3 + log_k -0.29 + delta_h 0 kcal +Ag+ + 2NO2- = Ag(NO2)2- + log_k 2.22 + delta_h 0 kcal +Ag+ + 3Br- = AgBr3-2 + log_k 8.71 + delta_h 0 kcal +Ag+ + 3I- = AgI3-2 + log_k 13.37 + delta_h -27.03 kcal +Ag+ + 4I- = AgI4-3 + log_k 14.08 + delta_h 0 kcal +Ag+ + 2HS- = Ag(S4)2-3 + 2H+ + log_k 0.991 + delta_h 0 kcal + -gamma 22 0 + -no_check + -mass_balance Ag(S(-2)4)2 +Ag+ + 2HS- = AgS4S5-3 + 2H+ + log_k 0.68 + delta_h 0 kcal + -gamma 24 0 + -no_check + -mass_balance AgS(-2)4S(-2)5 +Ag+ + 2HS- = Ag(HS)S4-2 + H+ + log_k 10.431 + delta_h 0 kcal + -gamma 15 0 + -no_check + -mass_balance Ag(HS(-2))S(-2)4 +H3AsO3 = H2AsO3- + H+ + log_k -9.228 + delta_h 6.56 kcal +H3AsO3 = HAsO3-2 + 2H+ + log_k -21.33 + delta_h 14.199 kcal +H3AsO3 = AsO3-3 + 3H+ + log_k -34.744 + delta_h 20.25 kcal +H3AsO3 + H+ = H4AsO3+ + log_k -0.305 + delta_h 0 kcal +H3AsO4 = H2AsO4- + H+ + log_k -2.243 + delta_h -1.69 kcal +H3AsO4 = HAsO4-2 + 2H+ + log_k -9.001 + delta_h -0.92 kcal +H3AsO4 = AsO4-3 + 3H+ + log_k -20.597 + delta_h 3.43 kcal +Sb(OH)3 = HSbO2 + H2O + log_k -0.0073 + delta_h -0.015 kcal +Sb(OH)3 + F- + H+ = SbOF + 2H2O + log_k 6.1864 + delta_h 0 kcal +Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O + log_k 6.1937 + delta_h 0 kcal +Sb(OH)3 + H+ = SbO+ + 2H2O + log_k 0.9228 + delta_h 1.97 kcal +Sb(OH)3 = SbO2- + H2O + H+ + log_k -11.8011 + delta_h 16.775 kcal +Sb(OH)3 + H+ = Sb(OH)2+ + H2O + log_k 1.3853 + delta_h 0 kcal +2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O + log_k 49.3005 + delta_h -75.68 kcal +Sb(OH)6- = SbO3- + 3H2O + log_k 2.9319 + delta_h 0 kcal +Sb(OH)6- + 2H+ = SbO2+ + 4H2O + log_k 2.3895 + delta_h 0 kcal +Sb(OH)3 + H2O = Sb(OH)4- + H+ + log_k -12.0429 + delta_h 16.695 kcal +CO3-2 + H+ = HCO3- + log_k 10.33 + delta_h -3.617 kcal + -gamma 5.4 0 + -analytical -6.498 0.02379 2902.39 +CO3-2 + 2H+ = H2CO3 + log_k 16.681 + delta_h -2.247 kcal +SO4-2 + H+ = HSO4- + log_k 1.987 + delta_h 4.91 kcal + -gamma 4.5 0 + -analytical -5.3505 0.0183412 557.2461 +F- + H+ = HF + log_k 3.169 + delta_h 3.46 kcal +2F- + H+ = HF2- + log_k 3.749 + delta_h 4.55 kcal + -gamma 3.5 0 +2F- + 2H+ = H2F2 + log_k 6.768 + delta_h 0 kcal +PO4-3 + H+ = HPO4-2 + log_k 12.346 + delta_h -3.53 kcal + -gamma 5 0 +PO4-3 + 2H+ = H2PO4- + log_k 19.553 + delta_h -4.52 kcal + -gamma 5.4 0 +PO4-3 + 3H+ = H3PO4 + log_k 21.7 + delta_h 0 kcal +HS- + H+ = H2S + log_k 6.994 + delta_h -5.3 kcal + -analytical -11.17 0.02386 3279.0 +HS- = S-2 + H+ + log_k -12.918 + delta_h 12.1 kcal + -gamma 5 0 +U+4 + H2O = UOH+3 + H+ + log_k -0.656 + delta_h 11.715 kcal + -analytical -9.16 0.0285 +U+4 + 2H2O = U(OH)2+2 + 2H+ + log_k -2.27 + delta_h 17.73 kcal +U+4 + 3H2O = U(OH)3+ + 3H+ + log_k -4.935 + delta_h 22.645 kcal +U+4 + 4H2O = U(OH)4 + 4H+ + log_k -8.498 + delta_h 24.76 kcal +U+4 + 5H2O = U(OH)5- + 5H+ + log_k -13.12 + delta_h 27.575 kcal +6U+4 + 15H2O = U6(OH)15+9 + 15H+ + log_k -17.229 + delta_h 0 kcal +U+4 + F- = UF+3 + log_k 8.659 + delta_h 5.05 kcal +U+4 + 2F- = UF2+2 + log_k 14.457 + delta_h 7.2 kcal +U+4 + 3F- = UF3+ + log_k 19.115 + delta_h 7.15 kcal +U+4 + 4F- = UF4 + log_k 23.64 + delta_h 4.6 kcal +U+4 + 5F- = UF5- + log_k 25.238 + delta_h 4.85 kcal +U+4 + 6F- = UF6-2 + log_k 27.718 + delta_h 3.3 kcal +U+4 + Cl- = UCl+3 + log_k 1.338 + delta_h 9.933 kcal +U+4 + SO4-2 = USO4+2 + log_k 5.461 + delta_h 3.7 kcal +U+4 + 2SO4-2 = U(SO4)2 + log_k 9.749 + delta_h 7.6 kcal +U+4 + PO4-3 + H+ = UHPO4+2 + log_k 24.443 + delta_h 7.5 kcal +U+4 + 2PO4-3 + 2H+ = U(HPO4)2 + log_k 46.833 + delta_h 1.7 kcal +U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2 + log_k 67.564 + delta_h -7.8 kcal +U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4 + log_k 88.483 + delta_h -26.5 kcal +UO2+2 + H2O = UO2OH+ + H+ + log_k -5.09 + delta_h 10.216 kcal +2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ + log_k -5.645 + delta_h 10.23 kcal +3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ + log_k -15.593 + delta_h 25.075 kcal +UO2+2 + CO3-2 = UO2CO3 + log_k 10.071 + delta_h 0.84 kcal + -analytical -9.56 0.03434 2809.0 +UO2+2 + 2CO3-2 = UO2(CO3)2-2 + log_k 17.008 + delta_h 3.48 kcal + -analytical 14.14 0.0096 +UO2+2 + 3CO3-2 = UO2(CO3)3-4 + log_k 21.384 + delta_h -8.78 kcal +UO2+2 + F- = UO2F+ + log_k 5.105 + delta_h -0.45 kcal +UO2+2 + 2F- = UO2F2 + log_k 8.92 + delta_h -0.9 kcal +UO2+2 + 3F- = UO2F3- + log_k 11.364 + delta_h -0.85 kcal +UO2+2 + 4F- = UO2F4-2 + log_k 12.607 + delta_h -1.1 kcal +UO2+2 + Cl- = UO2Cl+ + log_k 0.22 + delta_h 1.233 kcal +UO2+2 + SO4-2 = UO2SO4 + log_k 2.709 + delta_h 5.1 kcal +# Minteq a_e has more constants than phreeqc, can not use +# -analytical 11.384 -0.07088 0.0 0.0 1.40277E-4 +UO2+2 + 2SO4-2 = UO2(SO4)2-2 + log_k 4.183 + delta_h 6.1 kcal +# Minteq a_e has more constants than phreeqc, can not use +# -analytical 12.130 -0.068297 0.0 0.0 1.3987E-04 +UO2+2 + PO4-3 + H+ = UO2HPO4 + log_k 20.814 + delta_h -2.1 kcal +UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 + log_k 42.988 + delta_h -11.399 kcal +UO2+2 + PO4-3 + 2H+ = UO2H2PO4+ + log_k 22.643 + delta_h -3.7 kcal +UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 + log_k 44.7 + delta_h -16.5 kcal +UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- + log_k 66.245 + delta_h -28.6 kcal +UO2+2 + H4SiO4 = UO2H3SiO4+ + H+ + log_k -2.4 + delta_h 0 kcal +HS- = S2-2 + H+ + log_k -14.528 + delta_h 11.4 kcal + -no_check + -mass_balance S(-2)2 +HS- = S3-2 + H+ + log_k -13.282 + delta_h 10.4 kcal + -no_check + -mass_balance S(-2)3 +HS- = S4-2 + H+ + log_k -9.829 + delta_h 9.7 kcal + -no_check + -mass_balance S(-2)4 +HS- = S5-2 + H+ + log_k -9.595 + delta_h 9.3 kcal + -no_check + -mass_balance S(-2)5 +HS- = S6-2 + H+ + log_k -9.881 + delta_h 0 kcal + -no_check + -mass_balance S(-2)6 +V+2 + H2O = VOH+ + H+ + log_k -5.64 + delta_h 0 kcal +V+3 + H2O = VOH+2 + H+ + log_k -2.3 + delta_h 9.35 kcal +V+3 + 2H2O = V(OH)2+ + 2H+ + log_k -5.83 + delta_h 0 kcal +V+3 + 3H2O = V(OH)3 + 3H+ + log_k -11.02 + delta_h 0 kcal +V+3 + SO4-2 = VSO4+ + log_k 1.44 + delta_h 0 kcal +2V+3 + 3H2O = V2(OH)3+3 + 3H+ + log_k -7.5 + delta_h 0 kcal +2V+3 + 2H2O = V2(OH)2+4 + 2H+ + log_k -3.75 + delta_h 0 kcal +VO+2 + 2H2O = V(OH)3+ + H+ + log_k -5.67 + delta_h 0 kcal +2VO+2 + 2H2O = H2V2O4+2 + 2H+ + log_k -6.44 + delta_h 0 kcal +VO+2 + F- = VOF+ + log_k 3.34 + delta_h 1.9 kcal +VO+2 + 2F- = VOF2 + log_k 5.74 + delta_h 3.5 kcal +VO+2 + 3F- = VOF3- + log_k 7.3 + delta_h 4.9 kcal +VO+2 + 4F- = VOF4-2 + log_k 8.11 + delta_h 6.4 kcal +VO+2 + SO4-2 = VOSO4 + log_k 2.45 + delta_h 3.72 kcal +VO+2 + Cl- = VOCl+ + log_k 0.02 + delta_h 0 kcal +VO2+ + 2H2O = H3VO4 + H+ + log_k -3.3 + delta_h 10.63 kcal +VO2+ + 2H2O = H2VO4- + 2H+ + log_k -7.09 + delta_h 11.33 kcal +VO2+ + 2H2O = HVO4-2 + 3H+ + log_k -15.15 + delta_h 14.93 kcal +VO2+ + 2H2O = VO4-3 + 4H+ + log_k -28.4 + delta_h 19.53 kcal +2VO2+ + 3H2O = V2O7-4 + 6H+ + log_k -29.08 + delta_h 0 kcal +2VO2+ + 3H2O = HV2O7-3 + 5H+ + log_k -16.32 + delta_h 0 kcal +2VO2+ + 3H2O = H3V2O7- + 3H+ + log_k -3.79 + delta_h 0 kcal +3VO2+ + 3H2O = V3O9-3 + 6H+ + log_k -15.88 + delta_h 0 kcal +4VO2+ + 4H2O = V4O12-4 + 8H+ + log_k -20.79 + delta_h 0 kcal +10VO2+ + 8H2O = V10O28-6 + 16H+ + log_k -17.53 + delta_h 0 kcal +10VO2+ + 8H2O = HV10O28-5 + 15H+ + log_k -11.35 + delta_h 21.52 kcal +10VO2+ + 8H2O = H2V10O28-4 + 14H+ + log_k -7.71 + delta_h 0 kcal +VO2+ + F- = VO2F + log_k 3.12 + delta_h 0 kcal +VO2+ + 2F- = VO2F2- + log_k 5.67 + delta_h 0 kcal +VO2+ + 3F- = VO2F3-2 + log_k 6.97 + delta_h 0 kcal +VO2+ + 4F- = VO2F4-3 + log_k 7.07 + delta_h 0 kcal +VO2+ + SO4-2 = VO2SO4- + log_k 1.71 + delta_h 0 kcal +VO2+ + NO3- = VO2NO3 + log_k -0.43 + delta_h 0 kcal +Tl+ + H2O = TlOH + H+ + log_k -13.1717 + delta_h 13.935 kcal +Tl+ + F- = TlF + log_k -0.4251 + delta_h 0 kcal +Tl+ + Cl- = TlCl + log_k 0.6824 + delta_h -1.147 kcal +Tl+ + 2Cl- = TlCl2- + log_k 0.2434 + delta_h 0 kcal +Tl+ + Br- = TlBr + log_k 0.9477 + delta_h -2.461 kcal +Tl+ + 2Br- = TlBr2- + log_k 0.9719 + delta_h 2.998 kcal +Tl+ + Br- + Cl- = TlBrCl- + log_k 0.8165 + delta_h 0 kcal +Tl+ + I- = TlI + log_k 1.4279 + delta_h 0 kcal +Tl+ + 2I- = TlI2- + log_k 1.8588 + delta_h 0 kcal +Tl+ + I- + Br- = TlIBr- + log_k 2.185 + delta_h 0 kcal +Tl+ + SO4-2 = TlSO4- + log_k 1.3853 + delta_h -0.22 kcal +Tl+ + NO3- = TlNO3 + log_k 0.3665 + delta_h -0.65 kcal +Tl+ + NO2- = TlNO2 + log_k 0.9969 + delta_h 0 kcal +Tl+ + HS- = TlHS + log_k 1.8178 + delta_h 0 kcal +2Tl+ + HS- = Tl2HS+ + log_k 7.6979 + delta_h 0 kcal +2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+ + log_k 1.0044 + delta_h 0 kcal +2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+ + log_k -11.0681 + delta_h 0 kcal +Tl(OH)3 + 3H+ = Tl+3 + 3H2O + log_k 4.7424 + delta_h 0 kcal +Tl(OH)3 + 2H+ = TlOH+2 + 2H2O + log_k 3.577 + delta_h 0 kcal +Tl(OH)3 + H+ = Tl(OH)2+ + H2O + log_k 2.1183 + delta_h 0 kcal +Tl(OH)3 + H2O = Tl(OH)4- + H+ + log_k -10.2545 + delta_h 0 kcal +Tl(OH)3 + Cl- + 3H+ = TlCl+2 + 3H2O + log_k 12.2342 + delta_h 0 kcal +Tl(OH)3 + 2Cl- + 3H+ = TlCl2+ + 3H2O + log_k 18.0402 + delta_h 0 kcal +Tl(OH)3 + 3Cl- + 3H+ = TlCl3 + 3H2O + log_k 21.4273 + delta_h 0 kcal +Tl(OH)3 + 4Cl- + 3H+ = TlCl4- + 3H2O + log_k 24.2281 + delta_h 0 kcal +Tl(OH)3 + Br- + 3H+ = TlBr+2 + 3H2O + log_k 14.2221 + delta_h 0 kcal +Tl(OH)3 + 2Br- + 3H+ = TlBr2+ + 3H2O + log_k 21.5761 + delta_h 0 kcal +Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O + log_k 27.0244 + delta_h 0 kcal +Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O + log_k 31.1533 + delta_h 0 kcal +Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O + log_k 34.7596 + delta_h 0 kcal +Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O + log_k 7.0073 + delta_h 0 kcal +Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O + log_k 10.629 + delta_h 0 kcal +HSe- = Se-2 + H+ + log_k -14.9529 + delta_h 11.5 kcal +HSe- + H+ = H2Se + log_k 3.8115 + delta_h 0.8 kcal +HSe- + Mn+2 = MnSe + H+ + log_k -6.7435 + delta_h 0 kcal +HSe- + 2Ag+ = Ag2Se + H+ + log_k 34.0677 + delta_h 0 kcal +2HSe- + Ag+ + H2O = AgOH(Se)2-4 + 3H+ + log_k -18.6237 + delta_h 0 kcal +HSeO3- = SeO3-2 + H+ + log_k -8.48 + delta_h 1.28 kcal +HSeO3- + H+ = H2SeO3 + log_k 2.65 + delta_h 1.69 kcal +HSeO3- + Fe+3 = FeHSeO3+2 + log_k 3.61 + delta_h 0 kcal +HSeO3- + Ag+ = AgSeO3- + H+ + log_k -5.5985 + delta_h 0 kcal +2HSeO3- + Ag+ = Ag(SeO3)2-3 + 2H+ + log_k -13.2 + delta_h 0 kcal +2HSeO3- + Cd+2 = Cd(SeO3)2-2 + 2H+ + log_k -11.189 + delta_h 0 kcal +SeO4-2 + H+ = HSeO4- + log_k 1.9058 + delta_h 4.2 kcal +SeO4-2 + Mn+2 = MnSeO4 + log_k 2.4188 + delta_h 3.46 kcal +SeO4-2 + Ni+2 = NiSeO4 + log_k 2.6387 + delta_h 3.5 kcal +SeO4-2 + Cd+2 = CdSeO4 + log_k 2.2415 + delta_h 0 kcal +SeO4-2 + Zn+2 = ZnSeO4 + log_k 2.2019 + delta_h 0 kcal +2SeO4-2 + Zn+2 = Zn(SeO4)2-2 + log_k -0.0704 + delta_h 0 kcal +Hg(OH)2 + 2H+ = Hg+2 + 2H2O + log_k 6.097 + delta_h -11.06 kcal +Hg(OH)2 + Br- + 2H+ = HgBr+ + 2H2O + log_k 15.8347 + delta_h 0 kcal +Hg(OH)2 + 2Br- + 2H+ = HgBr2 + 2H2O + log_k 23.6065 + delta_h -30.832 kcal +Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O + log_k 25.7857 + delta_h 0 kcal +Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O + log_k 27.0633 + delta_h 0 kcal +Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O + log_k 22.0145 + delta_h 0 kcal +Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O + log_k 27.1212 + delta_h 0 kcal +Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O + log_k 34.2135 + delta_h 0 kcal +Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O + log_k 32.3994 + delta_h 0 kcal +Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O + log_k 30.1528 + delta_h 0 kcal +Hg(OH)2 + Br- + H+ = HgBrOH + H2O + log_k 11.598 + delta_h 0 kcal +Hg(OH)2 + Cl- + 2H+ = HgCl+ + 2H2O + log_k 12.85 + delta_h 0 kcal +Hg(OH)2 + 2Cl- + 2H+ = HgCl2 + 2H2O + log_k 19.2203 + delta_h 0 kcal +Hg(OH)2 + 3Cl- + 2H+ = HgCl3- + 2H2O + log_k 20.1226 + delta_h 0 kcal +Hg(OH)2 + 4Cl- + 2H+ = HgCl4-2 + 2H2O + log_k 20.5338 + delta_h 0 kcal +Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O + log_k 25.3532 + delta_h 0 kcal +Hg(OH)2 + Cl- + H+ = HgClOH + H2O + log_k 9.317 + delta_h -12.482 kcal +Hg(OH)2 + F- + 2H+ = HgF+ + 2H2O + log_k 8.0848 + delta_h 0 kcal +Hg(OH)2 + I- + 2H+ = HgI+ + 2H2O + log_k 18.8949 + delta_h 0 kcal +Hg(OH)2 + 2I- + 2H+ = HgI2 + 2H2O + log_k 30.1081 + delta_h -44.522 kcal +Hg(OH)2 + 3I- + 2H+ = HgI3- + 2H2O + log_k 33.7935 + delta_h -47.943 kcal +Hg(OH)2 + 4I- + 2H+ = HgI4-2 + 2H2O + log_k 35.7858 + delta_h 0 kcal +Hg(OH)2 + NH4+ + H+ = HgNH3+2 + 2H2O + log_k 5.6139 + delta_h 0 kcal +Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O + log_k 5.0341 + delta_h 0 kcal +Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + H+ + 2H2O + log_k -3.2493 + delta_h 0 kcal +Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H+ + 2H2O + log_k -11.7307 + delta_h 0 kcal +Hg(OH)2 + NO3- + 2H+ = HgNO3+ + 2H2O + log_k 6.4503 + delta_h 0 kcal +Hg(OH)2 + 2NO3- + 2H+ = Hg(NO3)2 + 2H2O + log_k 4.7791 + delta_h 0 kcal +Hg(OH)2 + H+ = HgOH+ + H2O + log_k 2.6974 + delta_h 0 kcal +Hg(OH)2 + H2O = Hg(OH)3- + H+ + log_k -15.0042 + delta_h 0 kcal +Hg(OH)2 + 2HS- = HgS2-2 + 2H2O + log_k 31.2398 + delta_h 0 kcal +Hg(OH)2 + 2HS- + 2H+ = Hg(HS)2 + 2H2O + log_k 43.8178 + delta_h 0 kcal +Hg(OH)2 + SO4-2 + 2H+ = HgSO4 + 2H2O + log_k 7.4911 + delta_h 0 kcal +Cr(OH)2+ + 2H+ = Cr+3 + 2H2O + log_k 9.62 + delta_h -20.14 kcal +Cr(OH)2+ + H+ = Cr(OH)+2 + H2O + log_k 5.62 + delta_h 0 kcal +Cr(OH)2+ + H2O = Cr(OH)3 + H+ + log_k -7.13 + delta_h 0 kcal +Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+ + log_k -18.15 + delta_h 0 kcal +Cr(OH)2+ = CrO2- + 2H+ + log_k -17.7456 + delta_h 0 kcal +Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O + log_k 7.5519 + delta_h -11.211 kcal +Cr(OH)2+ + Cl- + 2H+ = CrCl+2 + 2H2O + log_k 9.3683 + delta_h -13.847 kcal +Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O + log_k 8.658 + delta_h -9.374 kcal +Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O + log_k 2.9627 + delta_h 0 kcal +Cr(OH)2+ + F- + 2H+ = CrF+2 + 2H2O + log_k 14.5424 + delta_h -16.789 kcal +Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O + log_k 4.8289 + delta_h 0 kcal +Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 4H+ + 2H2O + log_k -32.5709 + delta_h 0 kcal +Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O + log_k -30.2759 + delta_h 0 kcal +Cr(OH)2+ + 4NH4+ = Cr(NH3)4(OH)2+ + 4H+ + log_k -29.8574 + delta_h 0 kcal +# Don't know difference with previous species +# MINTEQ had "CCrNH3)4OH2" for one and "TCrNH3)4OH2" +# Equations were the same. +# Cis and Trans?? +#Cr(OH)2+ + 4NH4+ = Cr(NH3)4(OH)2+ + 4H+ +# log_k -30.5537 +# delta_h 0 kcal +Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+ + log_k -31.7932 + delta_h 0 kcal +Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O + log_k -31.887 + delta_h 0 kcal +Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O + log_k -32.008 + delta_h 0 kcal +Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O + log_k 8.2094 + delta_h -15.64 kcal +Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O + log_k 31.9068 + delta_h 0 kcal +Cr(OH)2+ + SO4-2 + 2H+ = CrSO4+ + 2H2O + log_k 10.9654 + delta_h -12.62 kcal +Cr(OH)2+ + SO4-2 + H+ = CrOHSO4 + H2O + log_k 8.2754 + delta_h 0 kcal +2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O + log_k 14.5278 + delta_h 0 kcal +# Not sure about these two species +# One was "Cr2OH2SO4)S" other was "Cr2OH2SO42" +# Equation was the same +#2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O +# log_k 17.9288 +# delta_h 0 kcal +2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O + log_k 16.155 + delta_h 0 kcal +CrO4-2 + H+ = HCrO4- + log_k 6.5089 + delta_h 0.9 kcal +CrO4-2 + 2H+ = H2CrO4 + log_k 5.6513 + delta_h 0 kcal +2CrO4-2 + 2H+ = Cr2O7-2 + H2O + log_k 14.5571 + delta_h -2.995 kcal +CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O + log_k 7.3086 + delta_h 0 kcal +CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O + log_k 29.3634 + delta_h 0 kcal +CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O + log_k 26.6806 + delta_h 0 kcal +CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O + log_k 8.9937 + delta_h 0 kcal +CrO4-2 + Na+ = NaCrO4- + log_k 0.6963 + delta_h 0 kcal +CrO4-2 + K+ = KCrO4- + log_k 0.799 + delta_h 0 kcal +Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6- + log_k 55.4356 + delta_h -69.68 kcal +Ca+2 + H+ + Fe+2 + 6Cyanide- + e- = CaHFe(Cyanide)6-2 + log_k 52.7097 + delta_h -82 kcal +K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3 + log_k 48.1204 + delta_h -84 kcal +2K+ + Fe+2 + 6Cyanide- = K2Fe(Cyanide)6-2 + log_k 48.978 + delta_h -77.3 kcal +K+ + H+ + Fe+2 + 6Cyanide- = KHFe(Cyanide)6-2 + log_k 51.4702 + delta_h -78.1 kcal +2Li+ + Fe+2 + 6Cyanide- = Li2Fe(Cyanide)6-2 + log_k 48.5338 + delta_h -83.498 kcal +Li+ + H+ + Fe+2 + 6Cyanide- = LiHFe(Cyanide)6-2 + log_k 51.2188 + delta_h -80.999 kcal +NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3 + log_k 48.0684 + delta_h -84.5 kcal +NH4+ + H+ + Fe+2 + 6Cyanide- = NH5Fe(Cyanide)6-2 + log_k 51.4035 + delta_h -83.9 kcal +Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3 + log_k 47.9885 + delta_h -84.9 kcal +2Na+ + Fe+2 + 6Cyanide- = Na2Fe(Cyanide)6-2 + log_k 48.7435 + delta_h -85 kcal +Na+ + H+ + Fe+2 + 6Cyanide- = NaHFe(Cyanide)6-2 + log_k 51.4335 + delta_h -85.6 kcal +2NH4+ + Fe+2 + 6Cyanide- = (NH4)2FeCyanide6-2 + log_k 48.8666 + delta_h -83 kcal +Cyanide- + Ag+ + H2O = Ag(Cyanide)OH- + H+ + log_k -0.56 + delta_h 0 kcal +2Cyanide- + Ag+ = Ag(Cyanide)2- + log_k 20.3814 + delta_h -32.675 kcal +6Cyanide- + 2K+ + 2H+ + Fe+2 = K2H2Fe(Cyanide)6 + log_k 52.3058 + delta_h -85.86 kcal +6Cyanide- + Ca+2 + Fe+3 = CaFe(Cyanide)6- + log_k 55.473 + delta_h -69.5 kcal +6Cyanide- + Ca+2 + Fe+2 = CaFe(Cyanide)6-2 + log_k 49.6898 + delta_h -83.1 kcal +6Cyanide- + 2Ca+2 + Fe+2 = Ca2Fe(Cyanide)6 + log_k 50.9952 + delta_h -83.7 kcal +Cyanide- + Cd+2 = CdCyanide+ + log_k 5.32 + delta_h 0 kcal +2Cyanide- + Cd+2 = Cd(Cyanide)2 + log_k 10.3703 + delta_h -13 kcal +3Cyanide- + Cd+2 = Cd(Cyanide)3- + log_k 14.8341 + delta_h -21.6 kcal +4Cyanide- + Cd+2 = Cd(Cyanide)4-2 + log_k 18.2938 + delta_h -23.56 kcal +4Cyanide- + Cu+ = Cu(Cyanide)4-3 + log_k 30.3456 + delta_h -51.4 kcal +2Cyanide- + Cu+ = Cu(Cyanide)2- + log_k 24.0272 + delta_h -29.1 kcal +3Cyanide- + Cu+ = Cu(Cyanide)3-2 + log_k 28.6524 + delta_h -40.2 kcal +6Cyanide- + Fe+2 = Fe(Cyanide)6-4 + log_k 45.6063 + delta_h -85.8 kcal +6Cyanide- + Fe+2 + H+ = HFe(Cyanide)6-3 + log_k 49.9969 + delta_h -84.16 kcal +6Cyanide- + 2H+ + Fe+2 = H2Fe(Cyanide)6-2 + log_k 52.445 + delta_h -83.1 kcal +6Cyanide- + Fe+3 = Fe(Cyanide)6-3 + log_k 52.6283 + delta_h -70.1 kcal +Cyanide- + H+ = HCyanide + log_k 9.2356 + delta_h -10.4 kcal +Cyanate- + H+ = HCyanate + log_k 3.445 + delta_h -2 kcal +Cyanide- + Hg(OH)2 + 2H+ = HgCyanide+ + 2H2O + log_k 24.1738 + delta_h -33.83 kcal +2Cyanide- + Hg(OH)2 + 2H+ = Hg(Cyanide)2 + 2H2O + log_k 40.6513 + delta_h -57.24 kcal +3Cyanide- + Hg(OH)2 + 2H+ = Hg(Cyanide)3- + 2H2O + log_k 44.4042 + delta_h -64.83 kcal +4Cyanide- + Hg(OH)2 + 2H+ = Hg(Cyanide)4-2 + 2H2O + log_k 47.4094 + delta_h -69.93 kcal +2Cyanide- + Cl- + Hg(OH)2 + 2H+ = Hg(Cyanide)2Cl- + 2H2O + log_k 40.3735 + delta_h 0 kcal +3Cyanide- + Cl- + Hg(OH)2 + 2H+ = Hg(Cyanide)3Cl-2 + 2H2O + log_k 43.8332 + delta_h 0 kcal +3Cyanide- + Br- + Hg(OH)2 + 2H+ = Hg(Cyanide)3Br-2 + 2H2O + log_k 44.9415 + delta_h 0 kcal +Cyanide- + 2I- = I2Cyanide- + 2e- + log_k -11.848 + delta_h 0 kcal +2Cyanide- + I- = I(Cyanide)2- + 2e- + log_k -11.458 + delta_h 0 kcal +6Cyanide- + 3K+ + H+ + Fe+2 = K3HFe(Cyanide)6 + log_k 50.2241 + delta_h -85.99 kcal +6Cyanide- + Li+ + Fe+2 = LiFe(Cyanide)6-3 + log_k 47.6858 + delta_h -80.149 kcal +6Cyanide- + Mg+2 + Fe+3 = MgFe(Cyanide)6- + log_k 55.3916 + delta_h -69.31 kcal +6Cyanide- + Mg+2 + Fe+2 = MgFe(Cyanide)6-2 + log_k 49.4251 + delta_h 0 kcal +4Cyanide- + Ni+2 = Ni(Cyanide)4-2 + log_k 30.1257 + delta_h -43.19 kcal +Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6- + log_k 55.6181 + delta_h -69.83 kcal +4Cyanide- + Tl+ = Tl(Cyanide)4- + 2e- + log_k -8.0189 + delta_h 0 kcal +6Cyanide- + Tl+ + Fe+2 = TlFe(Cyanide)6-3 + log_k 48.7508 + delta_h -84.88 kcal +4Cyanide- + Zn+2 = Zn(Cyanide)4-2 + log_k 16.715 + delta_h -25.539 kcal +3Cyanide- + Zn+2 = Zn(Cyanide)3- + log_k 16.048 + delta_h -20.199 kcal +2Cyanide- + Zn+2 = Zn(Cyanide)2 + log_k 11.071 + delta_h -10.999 kcal +3Cyanide- + Ni+2 = Ni(Cyanide)3- + log_k 22.6346 + delta_h 0 kcal +4Cyanide- + Ni+2 + H+ = NiH(Cyanide)4- + log_k 36.7482 + delta_h 0 kcal +4Cyanide- + Ni+2 + 2H+ = NiH2Cyanide4 + log_k 41.4576 + delta_h 0 kcal +4Cyanide- + Ni+2 + 3H+ = NiH3(Cyanide)4+ + log_k 43.9498 + delta_h 0 kcal +2Cyanide- + Ni+2 = Ni(Cyanide)2 + log_k 14.5864 + delta_h 0 kcal +6Cyanide- + 2Fe+3 = Fe2(Cyanide)6 + log_k 56.9822 + delta_h 0 kcal +2Cyanate- + Ag+ = Ag(Cyanate)2- + log_k 5.0034 + delta_h 0 kcal +3Cyanide- + Ag+ = Ag(Cyanide)3-2 + log_k 21.4002 + delta_h -33.495 kcal +6Cyanide- + Fe+2 + Ba+2 = BaFe(Cyanide)6-2 + log_k 49.4032 + delta_h 0 kcal +Acetate- + H+ = HAcetate + log_k 4.76 + delta_h 0 kcal + -gamma 0 0.06 +Tartrate-2 + H+ = HTartrate- + log_k 4.16 + delta_h 0 kcal + -gamma 0 0.01 +Tartrate-2 + 2H+ = H2Tartrate + log_k 6.67 + delta_h 0 kcal + -gamma 0 0.01 +Glycine- + H+ = HGlycine + log_k 9.78 + delta_h 0 kcal + -gamma 0 0.07 +Glycine- + 2H+ = H2Glycine+ + log_k 12.12 + delta_h 0 kcal + -gamma 0 0.07 +Salicylate-2 + H+ = HSalicylate- + log_k 13.4 + delta_h 0 kcal + -gamma 0 0.01 +Salicylate-2 + 2H+ = H2Salicylate + log_k 16.4 + delta_h 0 kcal + -gamma 0 0.01 +Glutamate-2 + H+ = HGlutamate- + log_k 9.95 + delta_h 0 kcal + -gamma 0 0.01 +Glutamate-2 + 2H+ = H2Glutamate + log_k 14.37 + delta_h 0 kcal + -gamma 0 0.01 +Phthalate-2 + H+ = HPhthalate- + log_k 5.4 + delta_h 0 kcal + -gamma 0 0.01 +Phthalate-2 + 2H+ = H2Phthalate + log_k 8.35 + delta_h 0 kcal + -gamma 0 0.01 +Cd+2 + Acetate- = CdAcetate+ + log_k 1.93 + delta_h 0 kcal + -gamma 0 0.01 +Cd+2 + Tartrate-2 = CdTartrate + log_k 3.9 + delta_h 0 kcal + -gamma 0 0.02 +Cd+2 + Glycine- = CdGlycine+ + log_k 4.8 + delta_h 0 kcal +Cd+2 + 2Glycine- = CdGlycine2 + log_k 8.4 + delta_h 0 kcal +Cd+2 + Glutamate-2 = CdGlutamate + log_k 4.78 + delta_h 0 kcal +Cd+2 + 2Glutamate-2 = CdGlutamate2-2 + log_k 2.78 + delta_h 0 kcal +Cd+2 + Phthalate-2 = CdPhthalate + log_k 2.5 + delta_h 0 kcal +Pb+2 + Tartrate-2 = PbTartrate + log_k 3.78 + delta_h 0 kcal +Pb+2 + Glycine- = PbGlycine+ + log_k 5.47 + delta_h 0 kcal +Pb+2 + 2Glycine- = PbGlycine2 + log_k 8.32 + delta_h 0 kcal +Ba+2 + Acetate- = BaAcetate+ + log_k 1.07 + delta_h 0 kcal +Ba+2 + Tartrate-2 = BaTartrate + log_k 2.54 + delta_h 0 kcal +Ba+2 + Glycine- = BaGlycine+ + log_k 0.77 + delta_h 0 kcal +Ba+2 + Salicylate-2 = BaSalicylate + log_k 0.21 + delta_h 0 kcal +Ba+2 + Glutamate-2 = BaGlutamate + log_k 1.28 + delta_h 0 kcal +Ba+2 + Phthalate-2 = BaPhthalate + log_k 2.33 + delta_h 0 kcal +Ag+ + Acetate- = AgAcetate + log_k 0.73 + delta_h 0 kcal +Ag+ + 2Acetate- = AgAcetate2- + log_k 0.64 + delta_h 0 kcal +Ag+ + Glycine- = AgGlycine + log_k 3.51 + delta_h 0 kcal +Ag+ + 2Glycine- = AgGlycine2- + log_k 3.38 + delta_h 0 kcal +Cr(OH)2+ + Acetate- + 2H+ = CrAcetate+2 + 2H2O + log_k 14.25 + delta_h 0 kcal +Cr(OH)2+ + 2Acetate- + 2H+ = CrAcetate2+ + 2H2O + log_k 16.68 + delta_h 0 kcal +Cr(OH)2+ + 3Acetate- + 2H+ = CrAcetate3 + 2H2O + log_k 19.2 + delta_h 0 kcal +# Could not interpret MINTEQ data +#Cr(OH)2+ + Glycine- = CrGlycine+2 +# log_k 8.4 +# delta_h 0 kcal +#Cr(OH)2+ + 2Glycine- = CrGlycine2 +# log_k 6.4 +# delta_h 0 kcal +#Cr(OH)2+ + 3Glycine- = CrGlycine3- +# log_k 5.7 +# delta_h 0 kcal +Cr(OH)2+ + Phthalate-2 + 2H+ = CrPhthalate+ + 2H2O + log_k 15.14 + delta_h 0 kcal +Cr(OH)2+ + 2Phthalate-2 + 2H+ = CrPhthalate2- + 2H2O + log_k 19.62 + delta_h 0 kcal +Cr(OH)2+ + 3Phthalate-2 + 2H+ = CrPhthalate3-3 + 2H2O + log_k 22.1 + delta_h 0 kcal +Tl+ + Tartrate-2 = TlTartrate- + log_k 1.39 + delta_h 0 kcal +Hg2+2 + Glycine- = Hg2Glycine+ + log_k 10.8 + delta_h 0 kcal +Hg2+2 + 2Glycine- = Hg2Glycine2 + log_k 20 + delta_h 0 kcal +Cd+2 + Butanoate- = CdButanoate+ + log_k 1.25 + delta_h 0 kcal +Cd+2 + Citrate-3 = CdCitrate- + log_k 5.3 + delta_h 0 kcal +Cd+2 + Citrate-3 + 2H+ = CdH2Citrate+ + log_k 2.05 + delta_h 0 kcal +Cd+2 + Citrate-3 + H+ = CdHCitrate + log_k 3.37 + delta_h 0 kcal +Cd+2 + 2Citrate-3 = CdCitrate2-4 + log_k 5.34 + delta_h 0 kcal +Cd+2 + Edta-4 + H+ = CdHEdta- + log_k 2.9 + delta_h 0 kcal +Cd+2 + 2Acetate- = CdAcetate2 + log_k 3.15 + delta_h 0 kcal +Cd+2 + 3Acetate- = CdAcetate3- + log_k 2.17 + delta_h 0 kcal +Cd+2 + 4Acetate- = CdAcetate4-2 + log_k 2.04 + delta_h 0 kcal +Cd+2 + Diethylamine = CdDiethylamine+2 + log_k 2.62 + delta_h 0 kcal +Cd+2 + 2Diethylamine = CdDiethylamine2+2 + log_k 4.86 + delta_h 0 kcal +Cd+2 + 3Diethylamine = CdDiethylamine3+2 + log_k 6.36 + delta_h 0 kcal +Cd+2 + 4Diethylamine = CdDiethylamine4+2 + log_k 7.31 + delta_h 0 kcal +Cd+2 + Propanoate- = CdPropanoate+ + log_k 1.19 + delta_h 0 kcal +Cd+2 + 2Propanoate- = CdPropanoate2 + log_k 1.86 + delta_h 0 kcal +Cd+2 + 3Propanoate- = CdPropanoate3- + log_k 2.345 + delta_h 0 kcal +Cd+2 + 4Propanoate- = CdPropanoate4-2 + log_k 1.98 + delta_h 0 kcal +Cd+2 + 2Butanoate- = CdButanoate2 + log_k 1.98 + delta_h 0 kcal +Cd+2 + 3Butanoate- = CdButanoate3- + log_k 2.34 + delta_h 0 kcal +Cd+2 + 4Butanoate- = CdButanoate4-2 + log_k 1.98 + delta_h 0 kcal +Cd+2 + Npropylamine = CdNpropylamine+2 + log_k 2.62 + delta_h 0 kcal +Cd+2 + 2Npropylamine = CdNpropylamine2+2 + log_k 4.64 + delta_h 0 kcal +Cd+2 + 3Npropylamine = CdNpropylamine3+2 + log_k 6.03 + delta_h 0 kcal +Cd+2 + Isopropylamine = CdIsopropylamine+2 + log_k 2.55 + delta_h 0 kcal +Cd+2 + 2Isopropylamine = CdIsopropylamine2+2 + log_k 4.57 + delta_h 0 kcal +Cd+2 + 3Isopropylamine = CdIsopropylamine3+2 + log_k 6.07 + delta_h 0 kcal +Cd+2 + 4Isopropylamine = CdIsopropylamine4+2 + log_k 6.9 + delta_h 0 kcal +Benzoate- + H+ = HBenzoate + log_k 4.2 + delta_h 0 kcal +Para_acetate- + 2H+ = H2Para_acetate+ + log_k 4.31 + delta_h 0 kcal +Isophthalate-2 + H+ = HIsophthalate- + log_k 3.5 + delta_h 0 kcal +Isophthalate-2 + 2H+ = H2Isophthalate + log_k 8 + delta_h 0 kcal +Propanoate- + Fe+3 = FePropanoate+2 + log_k 3.4 + delta_h 0 kcal +Isobutyrate- + Fe+3 = FeIsobutyrate+2 + log_k 3.6 + delta_h 0 kcal +Butanoate- + Fe+3 = FeButanoate+2 + log_k 5.56 + delta_h 0 kcal +Isovalerate- + Fe+3 = FeIsovalerate+2 + log_k 5.58 + delta_h 0 kcal +Valerate- + Fe+3 = FeValerate+2 + log_k 5.58 + delta_h 0 kcal +Benzoate- + Cu+2 = CuBenzoate+ + log_k 2.1 + delta_h 0 kcal +Para_acetate- + Cu+2 = CuPara_acetate+ + log_k 1.97 + delta_h 0 kcal +Isobutyrate- + Ba+2 = BaIsobutyrate+ + log_k 0.64 + delta_h 0 kcal +Isovalerate- + Ba+2 = BaIsovalerate+ + log_k 0.68 + delta_h 0 kcal +Valerate- + Ba+2 = BaValerate+ + log_k 0.66 + delta_h 0 kcal +Isophthalate-2 + Ba+2 = BaIsophthalate + log_k 1.55 + delta_h 0 kcal +Isobutyrate- + Cd+2 = CdIsobutyrate+ + log_k 1.17 + delta_h 0 kcal +Valerate- + Cd+2 = CdValerate+ + log_k 1.19 + delta_h 0 kcal +Benzoate- + Cd+2 = CdBenzoate+ + log_k 1.9 + delta_h 0 kcal +2Benzoate- + Cd+2 = CdBenzoate2 + log_k 1.65 + delta_h 0 kcal +Para_acetate- + Zn+2 = ZnPara_acetate+ + log_k 1.67 + delta_h 0 kcal +Para_acetate- + Cd+2 = CdPara_acetate+ + log_k 1.15 + delta_h 0 kcal +2Para_acetate- + Cd+2 = CdPara_acetate2 + log_k 1.92 + delta_h 0 kcal +Isophthalate-2 + Cd+2 = CdIsophthalate + log_k 1.33 + delta_h 0 kcal +2Isophthalate-2 + Cd+2 = CdIsophthalate2-2 + log_k 2.17 + delta_h 0 kcal +2Isophthalate-2 + Cd+2 + H+ = CdIsophthalate2H- + log_k 5.32 + delta_h 0 kcal +2H+ + Isobutyrate- + Cr(OH)2+ = CrIsobutyrate+2 + 2H2O + log_k 12.73 + delta_h 0 kcal +2H+ + Butanoate- + Cr(OH)2+ = CrButanoate+2 + 2H2O + log_k 12.74 + delta_h 0 kcal +2H+ + Isovalerate- + Cr(OH)2+ = CrIsovalerate+2 + 2H2O + log_k 12.76 + delta_h 0 kcal +2H+ + Valerate- + Cr(OH)2+ = CrValerate+2 + 2H2O + log_k 12.75 + delta_h 0 kcal +Isobutyrate- + Pb+2 = PbIsobutyrate+ + log_k 2.67 + delta_h 0 kcal +Isovalerate- + Pb+2 = PbIsovalerate+ + log_k 2.05 + delta_h 0 kcal +Valerate- + Pb+2 = PbValerate+ + log_k 2.06 + delta_h 0 kcal +Benzoate- + Pb+2 = PbBenzoate+ + log_k 2.5 + delta_h 0 kcal +Benzoate- + Mg+2 = MgBenzoate+ + log_k 0.1 + delta_h 0 kcal +Benzoate- + Ca+2 = CaBenzoate+ + log_k 0.2 + delta_h 0 kcal +Benzoate- + Zn+2 = ZnBenzoate+ + log_k 1.4 + delta_h 0 kcal +Isophthalate-2 + Pb+2 = PbIsophthalate + log_k 2.17 + delta_h 0 kcal +2Isophthalate-2 + Pb+2 = PbIsophthalate2-2 + log_k 3.36 + delta_h 0 kcal +Isophthalate-2 + Pb+2 + H+ = PbIsophthalateH+ + log_k 6.28 + delta_h 0 kcal +2H+ + Isobutyrate- + Hg(OH)2 = HgIsobutyrate+ + 2H2O + log_k 10.687 + delta_h 0 kcal +2H+ + Butanoate- + Hg(OH)2 = HgButanoate+ + 2H2O + log_k 10.097 + delta_h 0 kcal +2H+ + Isovalerate- + Hg(OH)2 = HgIsovalerate+ + 2H2O + log_k 10.717 + delta_h 0 kcal +2H+ + Valerate- + Hg(OH)2 = HgValerate+ + 2H2O + log_k 10.727 + delta_h 0 kcal +2H+ + Phthalate-2 + Hg(OH)2 = HgPhthalate + 2H2O + log_k 10.997 + delta_h 0 kcal +Isobutyrate- + Ni+2 = NiIsobutyrate+ + log_k 1.23 + delta_h 0 kcal +Isovalerate- + Ni+2 = NiIsovalerate+ + log_k 1.27 + delta_h 0 kcal +Valerate- + Ni+2 = NiValerate+ + log_k 1.26 + delta_h 0 kcal +Benzoate- + Ni+2 = NiBenzoate+ + log_k 1.4 + delta_h 0 kcal +Para_acetate- + Ni+2 = NiPara_acetate+ + log_k 0.65 + delta_h 0 kcal +2Para_acetate- + Ni+2 = NiPara_acetate2 + log_k 0.99 + delta_h 0 kcal +Phthalate-2 + Ni+2 + H+ = NiPhthalateH+ + log_k 6.1 + delta_h 0 kcal +Cr+2 + Edta-4 + H+ = CrHEdta- + log_k 6.1 + delta_h 0 kcal +Cr(OH)2+ + Propanoate- + 2H+ = CrPropanoate+2 + 2H2O + log_k 14.32 + delta_h 0 kcal +Cr(OH)2+ + 2Propanoate- + 2H+ = CrPropanoate2+ + 2H2O + log_k 16.66 + delta_h 0 kcal +Cr(OH)2+ + 3Propanoate- + 2H+ = CrPropanoate3 + 2H2O + log_k 19.32 + delta_h 0 kcal +Cr+2 + Acetate- = CrAcetate+ + log_k 1.8 + delta_h 0 kcal +Cr+2 + 2Acetate- = CrAcetate2 + log_k 2.92 + delta_h 0 kcal +Cu+2 + Edta-4 = CuEdta-2 + log_k 18.785 + delta_h 0 kcal +Cu+2 + Edta-4 + H+ = CuHEdta- + log_k 11.195 + delta_h 0 kcal +Cu+2 + 2Acetate- = CuAcetate2 + log_k 3.63 + delta_h 0 kcal +Cu+2 + 3Acetate- = CuAcetate3- + log_k 3.1 + delta_h 0 kcal +Cu+2 + 4Acetate- = CuAcetate4-2 + log_k 2.9 + delta_h 0 kcal +Cu+2 + Propanoate- = CuPropanoate+ + log_k 2.22 + delta_h 0 kcal +Cu+2 + 2Propanoate- = CuPropanoate2 + log_k 2.62 + delta_h 0 kcal +Cu+2 + 3Propanoate- = CuPropanoate3- + log_k 2.3 + delta_h 0 kcal +Cu+2 + 4Propanoate- = CuPropanoate4-2 + log_k 2.7 + delta_h 0 kcal +Cu+2 + 2Methylamine = CuMethylamine2+2 + log_k 7.51 + delta_h 0 kcal +Cu+2 + Dimethylamine = CuDimethylamine+2 + log_k 3.21 + delta_h 0 kcal +Cu+2 + 2Dimethylamine = CuDimethylamine2+2 + log_k 5.66 + delta_h 0 kcal +Cu+2 + 3Dimethylamine = CuDimethylamine3+2 + log_k 7.26 + delta_h 0 kcal +Cu+2 + Butanoate- = CuButanoate+ + log_k 2.14 + delta_h 0 kcal +Cu+2 + 2Butanoate- = CuButanoate2 + log_k 2.6 + delta_h 0 kcal +Cu+2 + 3Butanoate- = CuButanoate3- + log_k 2.3 + delta_h 0 kcal +Cu+2 + 4Butanoate- = CuButanoate4-2 + log_k 2.95 + delta_h 0 kcal +Cu+2 + Isobutyrate- = CuIsobutyrate+ + log_k 2.17 + delta_h 0 kcal +Cu+2 + 2Isobutyrate- = CuIsobutyrate2 + log_k 2.7 + delta_h 0 kcal +Pb+2 + Citrate-3 = PbCitrate- + log_k 4.34 + delta_h 0 kcal +Pb+2 + 2Citrate-3 = PbCitrate2-4 + log_k 6.08 + delta_h 0 kcal +Pb+2 + 3Citrate-3 = PbCitrate3-7 + log_k 6.97 + delta_h 0 kcal +Pb+2 + Nta-3 = PbNta- + log_k 11.6233 + delta_h 0 kcal +Pb+2 + Nta-3 + H+ = PbHNta + log_k 3.795 + delta_h 0 kcal +Pb+2 + Edta-4 + H+ = PbHEdta- + log_k 9.68 + delta_h 0 kcal +Pb+2 + Edta-4 + 2H+ = PbH2Edta + log_k 6.22 + delta_h 0 kcal +Pb+2 + Acetate- = PbAcetate+ + log_k 2.87 + delta_h 0 kcal +Pb+2 + 2Acetate- = PbAcetate2 + log_k 4.08 + delta_h 0 kcal +Pb+2 + 3Acetate- = PbAcetate3- + log_k 3.59 + delta_h 0 kcal +Pb+2 + Propanoate- = PbPropanoate+ + log_k 2.64 + delta_h 0 kcal +Pb+2 + 2Propanoate- = PbPropanoate2 + log_k 4.15 + delta_h 0 kcal +Pb+2 + 3Propanoate- = PbPropanoate3- + log_k 2.99 + delta_h 0 kcal +Pb+2 + 4Propanoate- = PbPropanoate4-2 + log_k 4.18 + delta_h 0 kcal +Pb+2 + Butanoate- = PbButanoate+ + log_k 2.125 + delta_h 0 kcal +Pb+2 + 2Butanoate- = PbButanoate2 + log_k 3.735 + delta_h 0 kcal +Pb+2 + 3Butanoate- = PbButanoate3- + log_k 4.125 + delta_h 0 kcal +Pb+2 + 4Butanoate- = PbButanoate4-2 + log_k 4.43 + delta_h 0 kcal +Ni+2 + Citrate-3 = NiCitrate- + log_k 6.62 + delta_h 0 kcal +Ni+2 + Citrate-3 + H+ = NiCitrateH + log_k 4.09 + delta_h 0 kcal +Ni+2 + Citrate-3 + 2H+ = NiCitrateH2+ + log_k 2.13 + delta_h 0 kcal +Ni+2 + Edta-4 = NiEdta-2 + log_k 20.33 + delta_h 0 kcal +Ni+2 + Edta-4 + H+ = NiHEdta- + log_k 11.56 + delta_h 0 kcal +Ni+2 + Propanoate- = NiPropanoate+ + log_k 0.73 + delta_h 0 kcal +Ni+2 + 2Propanoate- = NiPropanoate2 + log_k 0.8 + delta_h 0 kcal +Ni+2 + 3Propanoate- = NiPropanoate3- + log_k 0.97 + delta_h 0 kcal +Ni+2 + Butanoate- = NiButanoate+ + log_k 0.77 + delta_h 0 kcal +Ni+2 + 2Butanoate- = NiButanoate2 + log_k 0.85 + delta_h 0 kcal +Ni+2 + 3Butanoate- = NiButanoate3- + log_k 1.34 + delta_h 0 kcal +Ni+2 + Npropylamine = NiNpropylamine+2 + log_k 2.81 + delta_h 0 kcal +Ni+2 + 2Npropylamine = NiNpropylamine2+2 + log_k 5.02 + delta_h 0 kcal +Ni+2 + 3Npropylamine = NiNpropylamine3+2 + log_k 6.79 + delta_h 0 kcal +Ni+2 + 4Npropylamine = NiNpropylamine4+2 + log_k 8.31 + delta_h 0 kcal +Ni+2 + Isopropylamine = NiIsopropylamine+2 + log_k 2.71 + delta_h 0 kcal +Ni+2 + 2Isopropylamine = NiIsopropylamine2+2 + log_k 4.86 + delta_h 0 kcal +Ni+2 + 3Isopropylamine = NiIsopropylamine3+2 + log_k 6.57 + delta_h 0 kcal +Ni+2 + 4Isopropylamine = NiIsopropylamine4+2 + log_k 7.83 + delta_h 0 kcal +Ni+2 + 5Isopropylamine = NiIsopropylamine5+2 + log_k 8.43 + delta_h 0 kcal +Ag+ + Diethylamine = AgDiethylamine+ + log_k 3.965 + delta_h 0 kcal +Ag+ + 2Diethylamine = AgDiethylamine2+ + log_k 7.02 + delta_h 0 kcal +Ag+ + Methylamine = AgMethylamine+ + log_k 3.18 + delta_h 0 kcal +Ag+ + 2Methylamine = AgMethylamine2+ + log_k 7.14 + delta_h 0 kcal +Ag+ + Hexylamine = AgHexylamine+ + log_k 3.66 + delta_h 0 kcal +Ag+ + 2Hexylamine = AgHexylamine2+ + log_k 7.35 + delta_h 0 kcal +Ag+ + Isopropylamine = AgIsopropylamine+ + log_k 3.19 + delta_h 0 kcal +Ag+ + 2Isopropylamine = AgIsopropylamine2+ + log_k 6.85 + delta_h 0 kcal +Ag+ + Nbutylamine = AgNbutylamine+ + log_k 3.55 + delta_h 0 kcal +Ag+ + 2Nbutylamine = AgNbutylamine2+ + log_k 7.77 + delta_h 0 kcal +Ag+ + Glutamate-2 = AgGlutamate- + log_k 3.79 + delta_h 0 kcal +Ag+ + 2Glutamate-2 = AgGlutamate2-3 + log_k 6.55 + delta_h 0 kcal +Ag+ + Nta-3 = AgNta-2 + log_k 5.36 + delta_h 0 kcal +Ag+ + Edta-4 = AgEdta-3 + log_k 7.355 + delta_h 0 kcal +Ag+ + 2Edta-4 = AgEdta2-7 + log_k 11.355 + delta_h 0 kcal +Ag+ + Edta-4 + H+ = AgHEdta-2 + log_k 3.36 + delta_h 0 kcal +Ag+ + Two_methylpyridine = AgTwo_methylpyridine+ + log_k 2.32 + delta_h 0 kcal +Ag+ + 2Two_methylpyridine = AgTwo_methylpyridine2+ + log_k 4.68 + delta_h 0 kcal +Ag+ + Three_methylpyridine = AgThree_methylpyridine+ + log_k 2.2 + delta_h 0 kcal +Ag+ + 2Three_methylpyridine = AgThree_methylpyridine2+ + log_k 4.46 + delta_h 0 kcal +Ag+ + Four_methylpyridine = AgFour_methylpyridine+ + log_k 2.21 + delta_h 0 kcal +Ag+ + 2Four_methylpyridine = AgFour_methylpyridine2+ + log_k 4.67 + delta_h 0 kcal +Ag+ + Npropylamine = AgNpropylamine+ + log_k 3.47 + delta_h 0 kcal +Ag+ + 2Npropylamine = AgNpropylamine2+ + log_k 7.51 + delta_h 0 kcal +Zn+2 + Glutamate-2 = ZnGlutamate + log_k 3.79 + delta_h 0 kcal +Zn+2 + 2Glutamate-2 = ZnGlutamate2-2 + log_k 8.25 + delta_h 0 kcal +Zn+2 + 3Glutamate-2 = ZnGlutamate3-4 + log_k 9.8 + delta_h 0 kcal +Zn+2 + Three_methylpyridine = ZnThree_methylpyridine+2 + log_k 1 + delta_h 0 kcal +Zn+2 + 2Three_methylpyridine = ZnThree_methylpyridine2+2 + log_k 2.1 + delta_h 0 kcal +Zn+2 + 3Three_methylpyridine = ZnThree_methylpyridine3+2 + log_k 2.6 + delta_h 0 kcal +Zn+2 + 4Three_methylpyridine = ZnThree_methylpyridine4+2 + log_k 3.7 + delta_h 0 kcal +Zn+2 + Glycine- = ZnGlycine+ + log_k 5.38 + delta_h 0 kcal +Zn+2 + 2Glycine- = ZnGlycine2 + log_k 9.81 + delta_h 0 kcal +Zn+2 + 3Glycine- = ZnGlycine3- + log_k 12.3 + delta_h 0 kcal +Zn+2 + Citrate-3 = ZnCitrate- + log_k 6.1 + delta_h 0 kcal +Zn+2 + 2Citrate-3 = ZnCitrate2-4 + log_k 6.7 + delta_h 0 kcal +Zn+2 + Citrate-3 + H+ = ZnCitrateH + log_k 3.78 + delta_h 0 kcal +Zn+2 + Citrate-3 + 2H+ = ZnCitrateH2+ + log_k 1.68 + delta_h 0 kcal +Zn+2 + Phthalate-2 = ZnPhthalate + log_k 2.91 + delta_h 0 kcal +Zn+2 + 2Phthalate-2 = ZnPhthalate2-2 + log_k 4.2 + delta_h 0 kcal +Pb+2 + Glutamate-2 = PbGlutamate + log_k 4.7 + delta_h 0 kcal +Pb+2 + 2Glutamate-2 = PbGlutamate2-2 + log_k 7.55 + delta_h 0 kcal +Pb+2 + Edta-4 = PbEdta-2 + log_k 17.88 + delta_h 0 kcal +Pb+2 + Phthalate-2 = PbPhthalate + log_k 2.78 + delta_h 0 kcal +Pb+2 + 2Phthalate-2 = PbPhthalate2-2 + log_k 4.01 + delta_h 0 kcal +Pb+2 + Phthalate-2 + H+ = PbPhthalateH+ + log_k 6.56 + delta_h 0 kcal +Pb+2 + 4Acetate- = PbAcetate4-2 + log_k 3.4 + delta_h 0 kcal +Cu+2 + Nta-3 = CuNta- + log_k 13.1 + delta_h 0 kcal +Cu+2 + 2Nta-3 = CuNta2-4 + log_k 17.5 + delta_h 0 kcal +Cu+2 + Methylamine = CuMethylamine+2 + log_k 4.11 + delta_h 0 kcal +Cu+2 + 3Methylamine = CuMethylamine3+2 + log_k 10.21 + delta_h 0 kcal +Cu+2 + 4Methylamine = CuMethylamine4+2 + log_k 12.08 + delta_h 0 kcal +Cu+2 + Three_methylpyridine = CuThree_methylpyridine+2 + log_k 2.74 + delta_h 0 kcal +Cu+2 + 2Three_methylpyridine = CuThree_methylpyridine2+2 + log_k 4.8 + delta_h 0 kcal +Cu+2 + 3Three_methylpyridine = CuThree_methylpyridine3+2 + log_k 6.3 + delta_h 0 kcal +Cu+2 + 4Three_methylpyridine = CuThree_methylpyridine4+2 + log_k 7.2 + delta_h 0 kcal +Cu+2 + Four_methylpyridine = CuFour_methylpyridine+2 + log_k 2.88 + delta_h 0 kcal +Cu+2 + 2Four_methylpyridine = CuFour_methylpyridine2+2 + log_k 5.16 + delta_h 0 kcal +Cu+2 + 3Four_methylpyridine = CuFour_methylpyridine3+2 + log_k 6.77 + delta_h 0 kcal +Cu+2 + 4Four_methylpyridine = CuFour_methylpyridine4+2 + log_k 8.08 + delta_h 0 kcal +Cu+2 + 5Four_methylpyridine = CuFour_methylpyridine5+2 + log_k 8.3 + delta_h 0 kcal +# Duplicate entry +#Cu+2 + Glutamate-2 = CuGlutamate +# log_k 8.33 +# delta_h 0 kcal +Cu+2 + Citrate-3 = CuCitrate- + log_k 7.26 + delta_h 0 kcal +Cu+2 + 2Citrate-3 = CuCitrate2-4 + log_k 8.72 + delta_h 0 kcal +Cu+2 + Citrate-3 + H+ = CuHCitrate + log_k 4.27 + delta_h 0 kcal +Cu+2 + Citrate-3 + 2H+ = CuH2Citrate+ + log_k 2.2 + delta_h 0 kcal +Cu+2 + Isovalerate- = CuIsovalerate+ + log_k 2.08 + delta_h 0 kcal +Cu+2 + Phthalate-2 = CuPhthalate + log_k 4.04 + delta_h 0 kcal +Cu+2 + Phthalate-2 + H+ = CuPhthalateH+ + log_k 6.74 + delta_h 0 kcal + -gamma 4 0 +Cu+2 + Valerate- = CuValerate+ + log_k 2.12 + delta_h 0 kcal +Cu+2 + 2Valerate- = CuValerate2 + log_k 3 + delta_h 0 kcal +Ba+2 + Edta-4 = BaEdta-2 + log_k 8 + delta_h 0 kcal +Ba+2 + Citrate-3 = BaCitrate- + log_k 4.06 + delta_h 0 kcal +Ba+2 + Citrate-3 + H+ = BaCitrateH + log_k 2.7 + delta_h 0 kcal +Ba+2 + Citrate-3 + 2H+ = BaCitrateH2+ + log_k 1.27 + delta_h 0 kcal +Ba+2 + Propanoate- = BaPropanoate+ + log_k 0.34 + delta_h 0 kcal +Ba+2 + Butanoate- = BaButanoate+ + log_k 0.94 + delta_h 0 kcal +Cr+2 + Edta-4 = CrEdta-2 + log_k 13.61 + delta_h 0 kcal +Ni+2 + Two_methylpyridine = NiTwo_methylpyridine+2 + log_k 0.4 + delta_h 0 kcal +Ni+2 + Three_methylpyridine = NiThree_methylpyridine+2 + log_k 2.02 + delta_h 0 kcal +Ni+2 + 2Three_methylpyridine = NiThree_methylpyridine2+2 + log_k 3.3 + delta_h 0 kcal +Ni+2 + 3Three_methylpyridine = NiThree_methylpyridine3+2 + log_k 4.1 + delta_h 0 kcal +Ni+2 + 4Three_methylpyridine = NiThree_methylpyridine4+2 + log_k 4.6 + delta_h 0 kcal +Ni+2 + Four_methylpyridine = NiFour_methylpyridine+2 + log_k 2.11 + delta_h 0 kcal +Ni+2 + 2Four_methylpyridine = NiFour_methylpyridine2+2 + log_k 3.59 + delta_h 0 kcal +Ni+2 + 3Four_methylpyridine = NiFour_methylpyridine3+2 + log_k 4.34 + delta_h 0 kcal +Ni+2 + 4Four_methylpyridine = NiFour_methylpyridine4+2 + log_k 4.7 + delta_h 0 kcal + -gamma 0 0.04 +Ni+2 + Diethylamine = NiDiethylamine1+2 + log_k 2.78 + delta_h 0 kcal +Ni+2 + 2Diethylamine = NiDiethylamine2+2 + log_k 4.97 + delta_h 0 kcal +Ni+2 + 3Diethylamine = NiDiethylamine3+2 + log_k 6.72 + delta_h 0 kcal +Ni+2 + 4Diethylamine = NiDiethylamine4+2 + log_k 7.93 + delta_h 0 kcal +Ni+2 + 5Diethylamine = NiDiethylamine5+2 + log_k 8.87 + delta_h 0 kcal +Ni+2 + 3Glycine- = NiGlycine3- + log_k 14.2 + delta_h 0 kcal +Cd+2 + Three_methylpyridine = CdThree_methylpyridine+2 + log_k 1.62 + delta_h 0 kcal +Cd+2 + 2Three_methylpyridine = CdThree_methylpyridine2+2 + log_k 2.8 + delta_h 0 kcal +Cd+2 + 3Three_methylpyridine = CdThree_methylpyridine3+2 + log_k 3.6 + delta_h 0 kcal +Cd+2 + 4Three_methylpyridine = CdThree_methylpyridine4+2 + log_k 4 + delta_h 0 kcal +Cd+2 + Four_methylpyridine = CdFour_methylpyridine+2 + log_k 1.51 + delta_h 0 kcal +Cd+2 + 2Four_methylpyridine = CdFour_methylpyridine2+2 + log_k 2.5 + delta_h 0 kcal +Cd+2 + 3Four_methylpyridine = CdFour_methylpyridine3+2 + log_k 2.9 + delta_h 0 kcal +Cd+2 + 4Four_methylpyridine = CdFour_methylpyridine4+2 + log_k 4 + delta_h 0 kcal +Cd+2 + 3Glycine- = CdGlycine3- + log_k 10.7 + delta_h 0 kcal +Cd+2 + 2Phthalate-2 = CdPhthalate2-2 + log_k 2.88 + delta_h 0 kcal +Cd+2 + Phthalate-2 + H+ = CdPhthalateH+ + log_k 5.88 + delta_h 0 kcal +Cd+2 + Isovalerate- = CdIsovalerate+ + log_k 1.34 + delta_h 0 kcal +Cd+2 + 2Isovalerate- = CdIsovalerate2 + log_k 2.3 + delta_h 0 kcal +Cd+2 + 3Isovalerate- = CdIsovalerate3- + log_k 2.5 + delta_h 0 kcal +Cd+2 + 4Isovalerate- = CdIsovalerate4-2 + log_k 2 + delta_h 0 kcal +0.5Hg2+2 + Formate- = HgFormate + log_k 2.94 + delta_h 0 kcal +0.5Hg2+2 + 2Formate- = HgFormate2- + log_k 5.45 + delta_h 0 kcal +0.5Hg2+2 + Acetate- = HgAcetate + log_k 7.14 + delta_h 0 kcal +0.5Hg2+2 + 2Acetate- = HgAcetate2- + log_k 13.26 + delta_h 0 kcal +0.5Hg2+2 + Propanoate- = HgPropanoate + log_k 3.72 + delta_h 0 kcal +0.5Hg2+2 + 2Propanoate- = HgPropanoate2- + log_k 6.99 + delta_h 0 kcal +Hg(OH)2 + Propanoate- + 2H+ = HgPropanoate+ + 2H2O + log_k 9.417 + delta_h 0 kcal +Hg(OH)2 + 2Propanoate- + 2H+ = HgPropanoate2 + 2H2O + log_k 13.107 + delta_h 0 kcal +Tl+ + Citrate-3 = TlCitrate-2 + log_k 1.61 + delta_h 0 kcal +Tl+ + Nta-3 = TlNta-2 + log_k 4.71 + delta_h 0 kcal +Tl+ + Edta-4 = TlEdta-3 + log_k 6.41 + delta_h 0 kcal +Tl+ + Acetate- = TlAcetate + log_k -0.11 + delta_h 0 kcal +Zn+2 + Edta-4 = ZnEdta-2 + log_k 16.44 + delta_h 0 kcal +Zn+2 + Edta-4 + H+ = ZnHEdta- + log_k 9 + delta_h 0 kcal +Zn+2 + Acetate- = ZnAcetate+ + log_k 1.57 + delta_h 0 kcal +Zn+2 + 2Acetate- = ZnAcetate2 + log_k 1.9 + delta_h 0 kcal +Zn+2 + 3Acetate- = ZnAcetate3- + log_k 1.57 + delta_h 0 kcal +Zn+2 + 4Acetate- = ZnAcetate4-2 + log_k 1.36 + delta_h 0 kcal +Zn+2 + Diethylamine = ZnDiethylamine+2 + log_k 2.51 + delta_h 0 kcal +Zn+2 + 2Diethylamine = ZnDiethylamine2+2 + log_k 4.96 + delta_h 20 kcal +Zn+2 + 3Diethylamine = ZnDiethylamine3+2 + log_k 7.49 + delta_h 0 kcal +Zn+2 + 4Diethylamine = ZnDiethylamine4+2 + log_k 9.83 + delta_h 0 kcal +Zn+2 + Propanoate- = ZnPropanoate+ + log_k 0.72 + delta_h 0 kcal +Zn+2 + 2Propanoate- = ZnPropanoate2 + log_k 1.23 + delta_h 0 kcal +Zn+2 + 3Propanoate- = ZnPropanoate3- + log_k 1.82 + delta_h 0 kcal +Zn+2 + 4Propanoate- = ZnPropanoate4-2 + log_k 1.36 + delta_h 0 kcal +Zn+2 + Butanoate- = ZnButanoate+ + log_k 0.983 + delta_h 0 kcal +Zn+2 + 2Butanoate- = ZnButanoate2 + log_k 1.65 + delta_h 0 kcal +Zn+2 + 3Butanoate- = ZnButanoate3- + log_k 1.69 + delta_h 0 kcal +Zn+2 + 4Butanoate- = ZnButanoate4-2 + log_k 2.05 + delta_h 0 kcal +Zn+2 + Npropylamine = ZnNpropylamine+2 + log_k 2.42 + delta_h 0 kcal +Zn+2 + 2Npropylamine = ZnNpropylamine2+2 + log_k 4.85 + delta_h 0 kcal +Zn+2 + 3Npropylamine = ZnNpropylamine3+2 + log_k 7.38 + delta_h 0 kcal +Zn+2 + 4Npropylamine = ZnNpropylamine4+2 + log_k 9.49 + delta_h 0 kcal +Zn+2 + Isopropylamine = ZnIsopropylamine1+2 + log_k 2.37 + delta_h 0 kcal +Zn+2 + 2Isopropylamine = ZnIsopropylamine2+2 + log_k 4.67 + delta_h 0 kcal +Zn+2 + 3Isopropylamine = ZnIsopropylamine3+2 + log_k 7.14 + delta_h 0 kcal +Zn+2 + 4Isopropylamine = ZnIsopropylamine4+2 + log_k 9.44 + delta_h 0 kcal +H+ + Citrate-3 = CitrateH-2 + log_k 6.33 + delta_h 0 kcal +2H+ + Citrate-3 = CitrateH2- + log_k 11.05 + delta_h 0 kcal +3H+ + Citrate-3 = CitrateH3 + log_k 14.18 + delta_h 0 kcal +Ca+2 + Citrate-3 = CaCitrate- + log_k 4.73 + delta_h 0 kcal +Ca+2 + Citrate-3 + H+ = CaCitrateH + log_k 3.02 + delta_h 0 kcal +Ca+2 + Citrate-3 + 2H+ = CaCitrateH2+ + log_k 1.29 + delta_h 0 kcal +Mn+2 + Citrate-3 = MnCitrate- + log_k 5.28 + delta_h 0 kcal +Mn+2 + Citrate-3 + H+ = MnCitrateH + log_k 3.02 + delta_h 0 kcal +Fe+2 + Citrate-3 = FeCitrate- + log_k 5.7 + delta_h 0 kcal +Fe+2 + Citrate-3 + H+ = FeCitrateH + log_k 3.5 + delta_h 0 kcal +Fe+3 + Citrate-3 = FeCitrate + log_k 12.55 + delta_h 0 kcal +Fe+3 + Citrate-3 + H+ = FeCitrateH+ + log_k 19.8 + delta_h 0 kcal +H+ + Ethylenediamine = HEthylenediamine+ + log_k 9.96 + delta_h 0 kcal +2H+ + Ethylenediamine = H2Ethylenediamine+2 + log_k 16.85 + delta_h 0 kcal +Cu+2 + Ethylenediamine = CuEthylenediamine+2 + log_k 10.49 + delta_h 0 kcal +Cu+2 + 2Ethylenediamine = CuEthylenediamine2+2 + log_k 19.62 + delta_h 0 kcal +Cd+2 + Ethylenediamine = CdEthylenediamine+2 + log_k 5.61 + delta_h 0 kcal +Cd+2 + 2Ethylenediamine = CdEthylenediamine2+2 + log_k 10.34 + delta_h 0 kcal +Cd+2 + 3Ethylenediamine = CdEthylenediamine3+2 + log_k 12.26 + delta_h 0 kcal +Ag+ + Ethylenediamine = AgEthylenediamine+ + log_k 4.7 + delta_h 0 kcal +Ag+ + 2Ethylenediamine = AgEthylenediamine2+ + log_k 7.7 + delta_h 0 kcal +Ag+ + Ethylenediamine + H+ = AgEthylenediamineH+2 + log_k 7.31 + delta_h 0 kcal +2Ag+ + Ethylenediamine = Ag2Ethylenediamine+2 + log_k 1.43 + delta_h 0 kcal +2Ag+ + 2Ethylenediamine = Ag2Ethylenediamine2+2 + log_k 12.73 + delta_h 0 kcal +Ni+2 + Ethylenediamine = NiEthylenediamine+2 + log_k 7.24 + delta_h 0 kcal +Ni+2 + 2Ethylenediamine = NiEthylenediamine2+2 + log_k 13.36 + delta_h 0 kcal +Ni+2 + 3Ethylenediamine = NiEthylenediamine3+2 + log_k 17.54 + delta_h 0 kcal +Pb+2 + Ethylenediamine = PbEthylenediamine+2 + log_k 7 + delta_h 0 kcal +Pb+2 + 2Ethylenediamine = PbEthylenediamine2+2 + log_k 8.45 + delta_h 0 kcal +Zn+2 + Ethylenediamine = ZnEthylenediamine+2 + log_k 5.65 + delta_h 0 kcal +Zn+2 + 2Ethylenediamine = ZnEthylenediamine2+2 + log_k 10.62 + delta_h 0 kcal +Zn+2 + 3Ethylenediamine = ZnEthylenediamine3+2 + log_k 13.83 + delta_h 0 kcal +Mn+2 + Ethylenediamine = MnEthylenediamine+2 + log_k 2.67 + delta_h 0 kcal +Mn+2 + 2Ethylenediamine = MnEthylenediamine2+2 + log_k 4.2 + delta_h 0 kcal +Fe+2 + Ethylenediamine = FeEthylenediamine+2 + log_k 4.36 + delta_h 0 kcal +Fe+2 + 2Ethylenediamine = FeEthylenediamine2+2 + log_k 7.65 + delta_h 0 kcal +Fe+2 + 3Ethylenediamine = FeEthylenediamine3+2 + log_k 9.68 + delta_h 0 kcal +H+ + Nta-3 = NtaH-2 + log_k 10.334 + delta_h 0 kcal +2H+ + Nta-3 = NtaH2- + log_k 13.27 + delta_h 0 kcal +3H+ + Nta-3 = NtaH3 + log_k 14.12 + delta_h 0 kcal +H+ + Edta-4 = EdtaH-3 + log_k 9.96 + delta_h 0 kcal +2H+ + Edta-4 = EdtaH2-2 + log_k 16.21 + delta_h 0 kcal +3H+ + Edta-4 = EdtaH3- + log_k 18.86 + delta_h 0 kcal +4H+ + Edta-4 = EdtaH4 + log_k 20.93 + delta_h 0 kcal +H+ + Propanoate- = PropanoateH + log_k 4.874 + delta_h 0 kcal +H+ + Methylamine = MethylamineH+ + log_k 10.72 + delta_h 0 kcal +H+ + Hexylamine = HexylamineH+ + log_k 10.63 + delta_h 0 kcal +H+ + Butanoate- = ButanoateH + log_k 4.73 + delta_h 0 kcal +4H+ + Nta-3 = NtaH4+ + log_k 16.224 + delta_h 0 kcal +5H+ + Edta-4 = EdtaH5+ + log_k 23.464 + delta_h 0 kcal +H+ + Diethylamine = DiethylamineH+ + log_k 10.774 + delta_h 0 kcal +H+ + Trimethylamine = TrimethylamineH+ + log_k 9.8 + delta_h 0 kcal +H+ + Two_methylpyridine = Two_methylpyridineH+ + log_k 5.95 + delta_h 0 kcal +H+ + Three_methylpyridine = Three_methylpyridineH+ + log_k 5.7 + delta_h 0 kcal +H+ + Four_methylpyridine = Four_methylpyridineH+ + log_k 6 + delta_h 0 kcal +H+ + Npropylamine = NpropylamineH+ + log_k 10.8 + delta_h 0 kcal +3H+ + Glutamate-2 = GlutamateH3+ + log_k 16.6 + delta_h 0 kcal +H+ + Formate- = FormateH + log_k 3.745 + delta_h 0 kcal +H+ + Isovalerate- = IsovalerateH + log_k 4.781 + delta_h 0 kcal +H+ + Isobutyrate- = IsobutyrateH + log_k 4.849 + delta_h 0 kcal +H+ + Valerate- = ValerateH + log_k 4.843 + delta_h 0 kcal +Cd+2 + Edta-4 = CdEdta-2 + log_k 16.275 + delta_h 0 kcal +Cd+2 + Nta-3 = CdNta- + log_k 9.4 + delta_h 0 kcal +Cd+2 + 2Nta-3 = CdNta2-4 + log_k 14.3 + delta_h 0 kcal +Mg+2 + Ethylenediamine = MgEthylenediamine+2 + log_k 0.37 + delta_h 0 kcal +Ca+2 + Ethylenediamine = CaEthylenediamine+2 + log_k 0.1 + delta_h 0 kcal +Mg+2 + Citrate-3 = MgCitrate- + log_k 3.37 + delta_h 0 kcal +Mg+2 + Citrate-3 + H+ = MgCitrateH + log_k 8.17 + delta_h 0 kcal +Mg+2 + Citrate-3 + 2H+ = MgCitrateH2+ + log_k 11.59 + delta_h 0 kcal +Na+ + Acetate- = NaAcetate + log_k -0.18 + delta_h 0 kcal +Na+ + Phthalate-2 = NaPhthalate- + log_k 0.7 + delta_h 0 kcal +Mg+2 + Acetate- = MgAcetate+ + log_k 1.27 + delta_h 0 kcal +Mg+2 + Propanoate- = MgPropanoate+ + log_k 0.54 + delta_h 0 kcal +Mg+2 + Butanoate- = MgButanoate+ + log_k 0.53 + delta_h 0 kcal +Ca+2 + Acetate- = CaAcetate+ + log_k 1.18 + delta_h 0 kcal +Ca+2 + Isophthalate-2 = CaIsophthalate + log_k 2 + delta_h 0 kcal +Ca+2 + Propanoate- = CaPropanoate+ + log_k 0.5 + delta_h 0 kcal +Ca+2 + Butanoate- = CaButanoate+ + log_k 0.51 + delta_h 0 kcal +Ca+2 + Phthalate-2 = CaPhthalate + log_k 2.42 + delta_h 0 kcal +Mn+2 + Acetate- = MnAcetate+ + log_k 1.4 + delta_h 0 kcal +Fe+2 + Acetate- = FeAcetate+ + log_k 1.4 + delta_h 0 kcal +Hg(OH)2 + Acetate- + 2H+ = HgAcetate+ + 2H2O + log_k 9.417 + delta_h 0 kcal +Hg(OH)2 + 2Acetate- + 2H+ = HgAcetate2 + 2H2O + log_k 13.11 + delta_h 0 kcal +Hg(OH)2 + 3Acetate- + 2H+ = HgAcetate3- + 2H2O + log_k 19.38 + delta_h 0 kcal +Hg(OH)2 + 4Acetate- + 2H+ = HgAcetate4-2 + 2H2O + log_k 23.16 + delta_h 0 kcal +Fe+3 + Acetate- = FeAcetate+2 + log_k 3.21 + delta_h 0 kcal +Fe+3 + 2Acetate- = FeAcetate2+ + log_k 6.5 + delta_h 0 kcal +Fe+3 + 3Acetate- = FeAcetate3 + log_k 8.3 + delta_h 0 kcal +Ca+2 + Edta-4 = CaEdta-2 + log_k 12.4 + delta_h 0 kcal +Ca+2 + Edta-4 + H+ = CaHEdta- + log_k 16 + delta_h 0 kcal +Mg+2 + Edta-4 = MgEdta-2 + log_k 10.6 + delta_h 0 kcal +Mg+2 + Edta-4 + H+ = MgHEdta- + log_k 15.1 + delta_h 0 kcal +Fe+3 + Edta-4 = FeEdta- + log_k 27.7 + delta_h 0 kcal +Fe+2 + Edta-4 = FeEdta-2 + log_k 16.1 + delta_h 0 kcal +Fe+3 + Edta-4 + H+ = FeHEdta + log_k 29.2 + delta_h 0 kcal +Fe+2 + Edta-4 + H+ = FeHEdta- + log_k 19.3 + delta_h 0 kcal +Fe+3 + Edta-4 + H2O = FeOHEdta-2 + H+ + log_k 19.8 + delta_h 0 kcal +Fe+3 + Edta-4 + 2H2O = Fe(OH)2Edta-3 + 2H+ + log_k 9.7 + delta_h 0 kcal +Fe+2 + Edta-4 + H2O = FeOHEdta-3 + H+ + log_k 6.4 + delta_h 0 kcal +Fe+2 + Edta-4 + 2H2O = Fe(OH)2Edta-4 + 2H+ + log_k -4.3 + delta_h 0 kcal +Al+3 + Edta-4 = AlEdta- + log_k 18.9 + delta_h 0 kcal +Al+3 + Edta-4 + H+ = AlHEdta + log_k 21.6 + delta_h 0 kcal +K+ + Edta-4 = KEdta-3 + log_k 1.7 + delta_h 0 kcal +Na+ + Edta-4 = NaEdta-3 + log_k 2.5 + delta_h 0 kcal +PHASES +Uraninite + UO2 + 4H+ = U+4 + 2H2O + log_k -4.7 + delta_h -18.63 kcal +UO2(am) + UO2 + 4H+ = U+4 + 2H2O + log_k 0.934 + delta_h -26.23 kcal +U4O9(C) + U4O9 + 18H+ + 2e- = 4U+4 + 9H2O + log_k -3.384 + delta_h -101.235 kcal +U3O8(C) + U3O8 + 16H+ + 4e- = 3U+4 + 8H2O + log_k 21.107 + delta_h -116.02 kcal +USiO4(C) + USiO4 + 4H+ = U+4 + H4SiO4 + log_k -7.62 + delta_h -14.548 kcal +UF4(C) + UF4 = U+4 + 4F- + log_k -18.606 + delta_h -18.9 kcal +UF4:2.5H2O + UF4:2.5H2O = U+4 + 4F- + 2.5H2O + log_k -27.57 + delta_h -0.588 kcal +U(HPO4)2 +# Minteq equation: +# U(HPO4)2 = U+4 + 2PO4-3 + 2H+ + 4H2O + U(HPO4)2 = U+4 + 2PO4-3 + 2H+ + log_k -51.584 + delta_h 3.84 kcal +Ningyoite + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O + log_k -53.906 + delta_h -2.27 kcal +UO3(C) + UO3 + 2H+ = UO2+2 + H2O + log_k 7.719 + delta_h -19.315 kcal +Gummite + UO3 + 2H+ = UO2+2 + H2O + log_k 10.403 + delta_h -23.015 kcal +B_UO2(OH)2 + UO2(OH)2 + 2H+ = UO2+2 + 2H2O + log_k 5.544 + delta_h -13.73 kcal +Schoepite + UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O + log_k 5.404 + delta_h -12.045 kcal +Rutherfordine + UO2CO3 = UO2+2 + CO3-2 + log_k -14.439 + delta_h -1.44 kcal + -analytical 4.54 -0.03318 -2716.0 +(UO2)3(PO4)2 + (UO2)3(PO4)2 = 3UO2+2 + 2PO4-3 + log_k -49.037 + delta_h 94.9 kcal +H-Autunite + H2(UO2)2(PO4)2 = 2H+ + 2UO2+2 + 2PO4-3 + log_k -47.931 + delta_h -3.6 kcal +Na-Autunite + Na2(UO2)2(PO4)2 = 2Na+ + 2UO2+2 + 2PO4-3 + log_k -47.409 + delta_h -0.46 kcal +K-Autunite + K2(UO2)2(PO4)2 = 2K+ + 2UO2+2 + 2PO4-3 + log_k -48.244 + delta_h 5.86 kcal +Uramphite + (NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3 + log_k -51.749 + delta_h 9.7 kcal +Saleeite + Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3 + log_k -43.646 + delta_h -20.18 kcal +Autunite + Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3 + log_k -43.927 + delta_h -14.34 kcal +Sr-Autunite + Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3 + log_k -44.457 + delta_h -13.05 kcal +Uranocircite + Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3 + log_k -44.631 + delta_h -10.1 kcal +Bassetite + Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3 + log_k -44.485 + delta_h -19.9 kcal +Torbernite + Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3 + log_k -45.279 + delta_h -15.9 kcal +Przhevalskite + Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3 + log_k -44.365 + delta_h -11 kcal +Uranophane + Ca(UO2)2(SiO3OH)2 + 6H+ = 2UO2+2 + Ca+2 + 2H4SiO4 + log_k 17.49 + delta_h -0 kcal +UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2NO3- + log_k 12.369 + delta_h -20.14 kcal +UO2(NO3)2:2H2O + UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O + log_k 4.851 + delta_h -6.06 kcal +UO2(NO3)2:3H2O + UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O + log_k 3.642 + delta_h -2.405 kcal +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O + log_k 2.3 + delta_h 4.77 kcal +Al(OH)3(a) + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 10.38 + delta_h -27.045 kcal +AlOHSO4 + AlOHSO4 + H+ = Al+3 + SO4-2 + H2O + log_k -3.23 + delta_h -0 kcal +Al4(OH)10SO4 + Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O + log_k 22.7 + delta_h -0 kcal +AlumK + KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O + log_k -5.17 + delta_h 7.22 kcal +Alunite + KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O + log_k -1.346 + delta_h 3.918 kcal +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.637 + delta_h -3.769 kcal +Aragonite + CaCO3 = Ca+2 + CO3-2 + log_k -8.36 + delta_h -2.615 kcal +# Minteq a_e has more constants than phreeqc, can not use +# -analytical_expression 10.21 -0.0217 0.0 0.0 5.170E-005 +# This a_e is from wateq4f + -analytical -171.9773 -0.077993 2903.293 71.595 0.0 +Artinite + MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O + log_k 9.6 + delta_h -28.742 kcal +BaF2 + BaF2 = Ba+2 + 2F- + log_k -5.76 + delta_h 1 kcal +Barite + BaSO4 = Ba+2 + SO4-2 + log_k -9.976 + delta_h 6.28 kcal +Boehmite + AlOOH + 3H+ = Al+3 + 2H2O + log_k 8.578 + delta_h -28.13 kcal +Brucite + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + log_k 16.792 + delta_h -25.84 kcal +Calcite + CaCO3 = Ca+2 + CO3-2 + log_k -8.475 + delta_h -2.585 kcal + -analytical_expression 13.543 -0.0401 -3000.0 +Celestite + SrSO4 = Sr+2 + SO4-2 + log_k -6.465 + delta_h -0.47 kcal +Chalcedony + SiO2 + 2H2O = H4SiO4 + log_k -3.523 + delta_h 4.615 kcal +Chrysotile + Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O + log_k 32.188 + delta_h -52.485 kcal +Clinoenstatite + MgSiO3 + H2O + 2H+ = Mg+2 + H4SiO4 + log_k 11.338 + delta_h -20.015 kcal +Cristobalite + SiO2 + 2H2O = H4SiO4 + log_k -3.587 + delta_h 5.5 kcal +Diaspore + AlOOH + 3H+ = Al+3 + 2H2O + log_k 6.873 + delta_h -24.63 kcal +Diopside + CaMgSi2O6 + 2H2O + 4H+ = Ca+2 + Mg+2 + 2H4SiO4 + log_k 19.886 + delta_h -32.28 kcal +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 + log_k -17 + delta_h -8.29 kcal +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O + log_k -2.14 + delta_h 2.82 kcal +Sepiolite(c) + Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4 + log_k 15.913 + delta_h -27.268 kcal +Ferrihydrite + Fe(OH)3 + 3H+ = Fe+3 + 3H2O + log_k 4.891 + delta_h -0 kcal +Fe3(OH)8 + Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O + log_k 20.222 + delta_h -0 kcal +Fe(OH)2.7Cl0.3 + Fe(OH)2.7Cl0.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl- + log_k -3.04 + delta_h -0 kcal +FeS(ppt) + FeS + H+ = Fe+2 + HS- + log_k -3.915 + delta_h -0 kcal +Fe2(SO4)3 + Fe2(SO4)3 = 2Fe+3 + 3SO4-2 + log_k 3.58 + delta_h -59.12 kcal +Hydroxyapatite + Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O + log_k -44.199 + delta_h -0 kcal +FCO3Apatite +# FCO3APATITE = 9.496Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- + log_k -114.4 + delta_h 39.39 kcal +Fluorite + CaF2 = Ca+2 + 2F- + log_k -10.96 + delta_h 4.71 kcal +# Minteq a_e has more constants than phreeqc, can not use +# -analytical_expression -109.25 -0.0024 3120.98 37.624 4.900E-007 2088.47 298.4 +# This a_e is from wateq4f + -analytical 66.348 0.0 -4298.2 -25.271 0.0 + +Forsterite + Mg2SiO4 + 4H+ = 2Mg+2 + H4SiO4 + log_k 28.298 + delta_h -48.51 kcal +Gibbsite(C) + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 8.77 + delta_h -22.8 kcal +Al2O3 + Al2O3 + 6H+ = 2Al+3 + 3H2O + log_k 22.98 + delta_h -0 kcal +Goethite + FeOOH + 3H+ = Fe+3 + 2H2O + log_k 0.5 + delta_h -14.48 kcal +Greenalite + Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O + log_k 20.81 + delta_h -0 kcal +Greigite + Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- + log_k -45.035 + delta_h -0 kcal +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O +# # Log K gives too small a solubility < 10 mmol/L +# # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K +# log_k -4.848 +# delta_h 0.261 kcal + log_k -4.61 + delta_h 1 kJ + +Halite + NaCl = Na+ + Cl- + log_k 1.582 + delta_h 0.918 kcal +Hematite + Fe2O3 + 6H+ = 2Fe+3 + 3H2O + log_k -4.008 + delta_h -30.845 kcal +Huntite + CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 + log_k -29.968 + delta_h -25.76 kcal +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O + log_k -8.766 + delta_h -52.21 kcal +Jarosite-Na + NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -11.2 + delta_h -36.18 kcal +Jarosite-K + KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -14.8 + delta_h -31.28 kcal +Jarosite-H + (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O + log_k -12.1 + delta_h -55.15 kcal +Mackinawite + FeS + H+ = Fe+2 + HS- + log_k -4.648 + delta_h -0 kcal +Magadiite + NaSi7O13(OH)3:3H2O + H+ + 9H2O = Na+ + 7H4SiO4 + log_k -14.3 + delta_h -0 kcal +Maghemite + Fe2O3 + 6H+ = 2Fe+3 + 3H2O + log_k 6.386 + delta_h -0 kcal +Magnesite + MgCO3 = Mg+2 + CO3-2 + log_k -8.029 + delta_h -6.169 kcal +Magnetite + Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O + log_k 3.737 + delta_h -50.46 kcal +Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O + log_k -2.47 + delta_h 2.86 kcal +Mirabilite + Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O + log_k -1.114 + delta_h 18.987 kcal +Natron + Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O + log_k -1.311 + delta_h 15.745 kcal +Nesquehonite + MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O + log_k -5.621 + delta_h -5.789 kcal +Phlogopite + KMg3AlSi3O10(OH)2 + 10H+ = K+ + 3Mg+2 + Al+3 + 3H4SiO4 + log_k 66.3 + delta_h -86.36 kcal +Pyrite + FeS2 + 2H+ + 2e- = Fe+2 + 2HS- + log_k -18.479 + delta_h 11.3 kcal +Quartz + SiO2 + 2H2O = H4SiO4 + log_k -4.006 + delta_h 6.22 kcal +Sepiolite(a) + Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4 + log_k 18.78 + delta_h -0 kcal +Siderite + FeCO3 = Fe+2 + CO3-2 + log_k -10.55 + delta_h -5.328 kcal +SiO2(a) + SiO2 + 2H2O = H4SiO4 + log_k -3.018 + delta_h 4.44 kcal +SiO2(am) + SiO2 + 2H2O = H4SiO4 + log_k -2.71 + delta_h 3.91 kcal +SrF2 + SrF2 = Sr+2 + 2F- + log_k -8.54 + delta_h 1.25 kcal +Strengite + FePO4:2H2O = Fe+3 + PO4-3 + 2H2O + log_k -26.4 + delta_h -2.03 kcal + +Strontianite + SrCO3 = Sr+2 + CO3-2 + log_k -9.25 + delta_h -0.69 kcal +Talc + Mg3Si4O10(OH)2 + 4H2O + 6H+ = 3Mg+2 + 4H4SiO4 + log_k 23.055 + delta_h -35.005 kcal +Thenardite + Na2SO4 = 2Na+ + SO4-2 + log_k -0.179 + delta_h -0.572 kcal +Thermonatrite + Na2CO3:H2O = 2Na+ + CO3-2 + H2O + log_k 0.125 + delta_h -2.802 kcal +Tremolite + Ca2Mg5Si8O22(OH)2 + 8H2O + 14H+ = 2Ca+2 + 5Mg+2 + 8H4SiO4 + log_k 56.546 + delta_h -96.615 kcal +Vivianite + Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O + log_k -36 + delta_h -0 kcal +Witherite + BaCO3 = Ba+2 + CO3-2 + log_k -8.585 + delta_h 0.36 kcal +Pyrolusite + MnO2 + 4H+ + e- = Mn+3 + 2H2O + log_k 15.861 + delta_h -29.18 kcal +Birnessite + MnO2 + 4H+ + e- = Mn+3 + 2H2O + log_k 18.091 + delta_h -0 kcal +Nsutite + MnO2 + 4H+ + e- = Mn+3 + 2H2O + log_k 17.504 + delta_h -0 kcal +Bixbyite + Mn2O3 + 6H+ = 2Mn+3 + 3H2O + log_k -0.611 + delta_h -15.245 kcal +Hausmannite + Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O + log_k 61.54 + delta_h -80.14 kcal +Pyrocroite + Mn(OH)2 + 2H+ = Mn+2 + 2H2O + log_k 15.088 + delta_h -22.59 kcal +Manganite + MnOOH + 3H+ = Mn+3 + 2H2O + log_k -0.238 + delta_h -0 kcal +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + log_k -10.41 + delta_h -2.079 kcal +MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O + log_k 2.71 + delta_h 17.38 kcal +MnS(Green) + MnS + H+ = Mn+2 + HS- + log_k 3.8 + delta_h -5.79 kcal +MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.669 + delta_h -15.48 kcal +Mn2(SO4)3 + Mn2(SO4)3 = 2Mn+3 + 3SO4-2 + log_k -5.711 + delta_h -39.06 kcal +Mn3(PO4)2 + Mn3(PO4)2 = 3Mn+2 + 2PO4-3 + log_k -23.827 + delta_h 2.12 kcal +CuMetal + Cu = Cu+ + e- + log_k -8.76 + delta_h 17.13 kcal +Nantokite + CuCl = Cu+ + Cl- + log_k -6.76 + delta_h 9.98 kcal +CuF + CuF = Cu+ + F- + log_k 7.08 + delta_h -12.37 kcal +Cuprite + Cu2O + 2H+ = 2Cu+ + H2O + log_k -1.55 + delta_h 6.245 kcal +Chalcocite + Cu2S + H+ = 2Cu+ + HS- + log_k -34.619 + delta_h 49.35 kcal +Djurleite + Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- + log_k -33.92 + delta_h 47.881 kcal +Anilite + Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- + log_k -31.878 + delta_h 43.535 kcal +BlaubleiII + Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- + log_k -27.279 + delta_h -0 kcal +BlaubleiI + Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- + log_k -24.162 + delta_h -0 kcal +Covellite + CuS + H+ = Cu+2 + HS- + log_k -23.038 + delta_h 24.01 kcal +Cu2SO4 + Cu2SO4 = 2Cu+ + SO4-2 + log_k -1.95 + delta_h -4.56 kcal +CuprousFerrite + CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O + log_k -8.92 + delta_h -3.8 kcal +Melanothallite + CuCl2 = Cu+2 + 2Cl- + log_k 3.73 + delta_h -12.32 kcal +CuCO3 + CuCO3 = Cu+2 + CO3-2 + log_k -9.63 + delta_h -0 kcal +CuF2 + CuF2 = Cu+2 + 2F- + log_k -0.62 + delta_h -13.32 kcal +CuF2:2H2O + CuF2:2H2O = Cu+2 + 2F- + 2H2O + log_k -4.55 + delta_h -3.65 kcal +Cu(OH)2 + Cu(OH)2 + 2H+ = Cu+2 + 2H2O + log_k 8.64 + delta_h -15.25 kcal +Atacamite + Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- + log_k 7.34 + delta_h -18.69 kcal +Cu2(OH)3NO3 + Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- + log_k 9.24 + delta_h -17.35 kcal +Antlerite + Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 + log_k 8.29 + delta_h -0 kcal +Brochantite + Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 + log_k 15.34 + delta_h -0 kcal +Langite + Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 + log_k 16.79 + delta_h -39.61 kcal +Tenorite + CuO + 2H+ = Cu+2 + H2O + log_k 7.62 + delta_h -15.24 kcal +CuOCuSO4 + CuO:CuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 + log_k 11.53 + delta_h -35.575 kcal +Cu3(PO4)2 + Cu3(PO4)2 = 3Cu+2 + 2PO4-3 + log_k -36.85 + delta_h -0 kcal +Cu3(PO4)2:3H2O + Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O + log_k -35.12 + delta_h -0 kcal +CuSO4 + CuSO4 = Cu+2 + SO4-2 + log_k 3.01 + delta_h -18.14 kcal +Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O + log_k -2.64 + delta_h 1.44 kcal +Dioptase + CuSiO3:H2O + 2H+ = Cu+2 + H4SiO4 + log_k 6.5 + delta_h -8.96 kcal +CupricFerrite + CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O + log_k 5.88 + delta_h -38.69 kcal +Chalcopyrite + CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- + log_k -35.27 + delta_h 35.48 kcal +CuBr + CuBr = Cu+ + Br- + log_k -8.21 + delta_h 13.08 kcal +CuI + CuI = Cu+ + I- + log_k -11.89 + delta_h 20.14 kcal +ZnMetal + Zn = Zn+2 + 2e- + log_k 25.757 + delta_h -36.78 kcal +ZnCl2 + ZnCl2 = Zn+2 + 2Cl- + log_k 7.03 + delta_h -17.48 kcal +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + log_k -10 + delta_h -4.36 kcal +ZnCO3:H2O + ZnCO3:H2O = Zn+2 + CO3-2 + H2O + log_k -10.26 + delta_h -0 kcal +ZnF2 + ZnF2 = Zn+2 + 2F- + log_k -1.52 + delta_h -13.08 kcal +Zn(OH)2(A) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 12.45 + delta_h -0 kcal +Zn(OH)2(C) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 12.2 + delta_h -0 kcal +Zn(OH)2(B) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.75 + delta_h -0 kcal +Zn(OH)2(G) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.71 + delta_h -0 kcal +Zn(OH)2(E) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.5 + delta_h -0 kcal +Zn2(OH)3Cl + Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl- + log_k 15.2 + delta_h -0 kcal +Zn5(OH)8Cl2 + Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- + log_k 38.5 + delta_h -0 kcal +Zn2(OH)2SO4 + Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 + log_k 7.5 + delta_h -0 kcal +Zn4(OH)6SO4 + Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 + log_k 28.4 + delta_h -0 kcal +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O + log_k 3.44 + delta_h 5.51 kcal +ZnO(Active) + ZnO + 2H+ = Zn+2 + H2O + log_k 11.31 + delta_h -0 kcal +Zincite + ZnO + 2H+ = Zn+2 + H2O + log_k 11.14 + delta_h -21.86 kcal +Zn3O(SO4)2 + Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O + log_k 19.02 + delta_h -62 kcal +Zn3(PO4)2:4H2O + Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O + log_k -32.04 + delta_h -0 kcal +ZnS(A) + ZnS + H+ = Zn+2 + HS- + log_k -9.052 + delta_h 3.67 kcal +Sphalerite + ZnS + H+ = Zn+2 + HS- + log_k -11.618 + delta_h 8.25 kcal +Wurtzite + ZnS + H+ = Zn+2 + HS- + log_k -9.682 + delta_h 5.06 kcal +ZnSiO3 + ZnSiO3 + 2H+ + H2O = Zn+2 + H4SiO4 + log_k 2.93 + delta_h -18.27 kcal +Willemite + Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 + log_k 15.33 + delta_h -33.37 kcal +Zincosite + ZnSO4 = Zn+2 + SO4-2 + log_k 3.01 + delta_h -19.2 kcal +ZnSO4:H2O + ZnSO4:H2O = Zn+2 + SO4-2 + H2O + log_k -0.57 + delta_h -10.64 kcal +Bianchite + ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O + log_k -1.765 + delta_h -0.16 kcal +Goslarite + ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O + log_k -1.96 + delta_h 3.3 kcal +ZnBr2:2H2O + ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O + log_k 5.21 + delta_h -7.51 kcal +ZnI2 + ZnI2 = Zn+2 + 2I- + log_k 7.23 + delta_h -13.44 kcal +CdMetal + Cd = Cd+2 + 2e- + log_k 13.49 + delta_h -18 kcal +Cd(Gamma) + Cd = Cd+2 + 2e- + log_k 13.59 + delta_h -18.14 kcal +Otavite + CdCO3 = Cd+2 + CO3-2 + log_k -13.74 + delta_h -0.58 kcal +CdCl2 + CdCl2 = Cd+2 + 2Cl- + log_k -0.68 + delta_h -4.47 kcal +CdCl2:H2O + CdCl2:H2O = Cd+2 + 2Cl- + H2O + log_k -1.71 + delta_h -1.82 kcal +CdCl2:2.5H2O + CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O + log_k -1.94 + delta_h 1.71 kcal +CdF2 + CdF2 = Cd+2 + 2F- + log_k -2.98 + delta_h -9.72 kcal +Cd(OH)2(A) + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.73 + delta_h -20.77 kcal +Cd(OH)2(C) + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.65 + delta_h -0 kcal +CdOHCl + CdOHCl + H+ = Cd+2 + H2O + Cl- + log_k 3.52 + delta_h -7.407 kcal +Cd3(OH)4SO4 + Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 + log_k 22.56 + delta_h -0 kcal +Cd3(OH)2(SO4)2 + Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 + log_k 6.71 + delta_h -0 kcal +Cd4(OH)6SO4 + Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 + log_k 28.4 + delta_h -0 kcal +Monteponite + CdO + 2H+ = Cd+2 + H2O + log_k 15.12 + delta_h -24.76 kcal +Cd3(PO4)2 + Cd3(PO4)2 = 3Cd+2 + 2PO4-3 + log_k -32.6 + delta_h -0 kcal +CdSiO3 + CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 + log_k 9.06 + delta_h -16.63 kcal +CdSO4 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1 + delta_h -14.74 kcal +CdSO4:H2O + CdSO4:H2O = Cd+2 + SO4-2 + H2O + log_k -1.657 + delta_h -7.52 kcal +CdSO4:2.67H2O + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O + log_k -1.873 + delta_h -4.3 kcal +Greenockite + CdS + H+ = Cd+2 + HS- + log_k -15.93 + delta_h 16.36 kcal +CdBr2:4H2O + CdBr2:4H2O = Cd+2 + 2Br- + 4H2O + log_k -2.42 + delta_h 7.23 kcal +CdI2 + CdI2 = Cd+2 + 2I- + log_k -3.61 + delta_h 4.08 kcal +PbMetal + Pb = Pb+2 + 2e- + log_k 4.27 + delta_h 0.4 kcal +Cotunnite + PbCl2 = Pb+2 + 2Cl- + log_k -4.77 + delta_h 5.6 kcal +Matlockite + PbClF = Pb+2 + Cl- + F- + log_k -9.43 + delta_h 7.95 kcal +Phosgenite + PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 + log_k -19.81 + delta_h -0 kcal +Cerrusite + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 + delta_h 4.86 kcal +PbF2 + PbF2 = Pb+2 + 2F- + log_k -7.44 + delta_h -0.7 kcal +Massicot + PbO + 2H+ = Pb+2 + H2O + log_k 12.91 + delta_h -16.78 kcal +Litharge + PbO + 2H+ = Pb+2 + H2O + log_k 12.72 + delta_h -16.38 kcal +PbO:0.3H2O + PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O + log_k 12.98 + delta_h -0 kcal +Pb2OCO3 + Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2 + log_k -0.5 + delta_h -11.46 kcal +Larnakite + PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O + log_k -0.28 + delta_h -6.44 kcal +Pb3O2SO4 + Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O + log_k 10.4 + delta_h -20.75 kcal +Pb4O3SO4 + Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O + log_k 22.1 + delta_h -35.07 kcal +ClPyromorphite + Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- + log_k -84.43 + delta_h -0 kcal +Hxypyromorphite + Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O + log_k -62.79 + delta_h -0 kcal +Pb3O2CO3 + Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O + log_k 11.02 + delta_h -26.43 kcal +Plumbogummite + PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O + log_k -32.79 + delta_h -0 kcal +Hinsdalite + PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O + log_k -2.5 + delta_h -0 kcal +Tsumebite + Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O + log_k -9.79 + delta_h -0 kcal +PbSiO3 + PbSiO3 + H2O + 2H+ = Pb+2 + H4SiO4 + log_k 7.32 + delta_h -9.26 kcal +Pb2SiO4 + Pb2SiO4 + 4H+ = 2Pb+2 + H4SiO4 + log_k 19.76 + delta_h -26 kcal +Anglesite + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 + delta_h 2.15 kcal +Galena + PbS + H+ = Pb+2 + HS- + log_k -15.132 + delta_h 19.4 kcal +Plattnerite + PbO2 + 4H+ + 2e- = Pb+2 + 2H2O + log_k 49.3 + delta_h -70.73 kcal +Pb2O3 + Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O + log_k 61.04 + delta_h -0 kcal +Minium + Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O + log_k 73.69 + delta_h -102.76 kcal +Pb(OH)2(C) + Pb(OH)2 + 2H+ = Pb+2 + 2H2O + log_k 8.15 + delta_h -13.99 kcal +Laurionite + PbOHCl + H+ = Pb+2 + Cl- + H2O + log_k 0.623 + delta_h -0 kcal +Pb2(OH)3Cl + Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- + log_k 8.793 + delta_h -0 kcal +Hydcerrusite + Pb(OH)2:2PbCO3 + 2H+ = 3Pb+2 + 2CO3-2 + 2H2O + log_k -17.46 + delta_h -0 kcal +Pb2O(OH)2 + Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O + log_k 26.2 + delta_h -0 kcal +PbBr2 + PbBr2 = Pb+2 + 2Br- + log_k -5.18 + delta_h 8.1 kcal +PbBrF + PbBrF = Pb+2 + Br- + F- + log_k -8.49 + delta_h -0 kcal +PbI2 + PbI2 = Pb+2 + 2I- + log_k -8.07 + delta_h 15.16 kcal +Pb4(OH)6SO4 + Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O + log_k 21.1 + delta_h -0 kcal +NiCO3 + NiCO3 = Ni+2 + CO3-2 + log_k -6.84 + delta_h -9.94 kcal +Ni(OH)2 + Ni(OH)2 + 2H+ = Ni+2 + 2H2O + log_k 10.8 + delta_h 30.45 kcal +Ni4(OH)6SO4 + Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O + log_k 32 + delta_h -0 kcal +Bunsenite + NiO + 2H+ = Ni+2 + H2O + log_k 12.45 + delta_h -23.92 kcal +Ni3(PO4)2 + Ni3(PO4)2 = 3Ni+2 + 2PO4-3 + log_k -31.3 + delta_h -0 kcal +Millerite + NiS + H+ = Ni+2 + HS- + log_k -8.042 + delta_h 2.5 kcal +Retgersite + NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O + log_k -2.04 + delta_h 1.1 kcal +Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O + log_k -2.36 + delta_h 2.94 kcal +Ni2SiO4 + Ni2SiO4 + 4H+ = 2Ni+2 + H4SiO4 + log_k 14.54 + delta_h -33.36 kcal +AgMetal + Ag = Ag+ + e- + log_k -13.51 + delta_h 25.234 kcal +Bromyrite + AgBr = Ag+ + Br- + log_k -12.27 + delta_h 20.17 kcal +Cerargyrite + AgCl = Ag+ + Cl- + log_k -9.75 + delta_h 15.652 kcal +Ag2CO3 + Ag2CO3 = 2Ag+ + CO3-2 + log_k -11.07 + delta_h 9.53 kcal +AgF:4H2O + AgF:4H2O = Ag+ + F- + 4H2O + log_k 0.55 + delta_h 4.27 kcal +Iodyrite + AgI = Ag+ + I- + log_k -16.07 + delta_h 26.82 kcal +Ag2O + Ag2O + 2H+ = 2Ag+ + H2O + log_k 12.58 + delta_h -10.43 kcal +Ag3PO4 + Ag3PO4 = 3Ag+ + PO4-3 + log_k -17.55 + delta_h -0 kcal +Acanthite + Ag2S + H+ = 2Ag+ + HS- + log_k -36.05 + delta_h 53.3 kcal +Ag2SO4 + Ag2SO4 = 2Ag+ + SO4-2 + log_k -4.92 + delta_h 4.25 kcal +Analcime + NaAlSi2O6:H2O + H2O + 4H+ = Na+ + Al+3 + 2H4SiO4 + log_k 6.719 + delta_h -22.84 kcal +Halloysite + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O + log_k 8.994 + delta_h -39.73 kcal +Kaolinite + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O + log_k 5.726 + delta_h -35.28 kcal +Leonhardite + Ca2Al4Si8O24:7H2O + H2O + 16H+ = 2Ca+2 + 8H4SiO4 + 4Al+3 + log_k 16.49 + delta_h -85.36 kcal +Albite(low) + NaAlSi3O8 + 4H+ + 4H2O = Na+ + Al+3 + 3H4SiO4 + log_k 2.592 + delta_h -17.4 kcal +Albite + NaAlSi3O8 + 4H+ + 4H2O = Na+ + Al+3 + 3H4SiO4 + log_k 3.506 + delta_h -20 kcal +Muscovite + KAl3Si3O10(OH)2 + 10H+ = K+ + 3Al+3 + 3H4SiO4 + log_k 12.99 + delta_h -59.34 kcal +Annite + KFe3AlSi3O10(OH)2 + 10H+ = K+ + 3Fe+2 + Al+3 + 3H4SiO4 + log_k 23.29 + delta_h -65.72 kcal +Anorthite + CaAl2Si2O8 + 8H+ = Ca+2 + 2Al+3 + 2H4SiO4 + log_k 25.43 + delta_h -70.66 kcal +Pyrophyllite + Al2Si4O10(OH)2 + 4H2O + 6H+ = 2Al+3 + 4H4SiO4 + log_k -1.598 + delta_h -0 kcal +Laumontite + CaAl2Si4O12:4H2O + 8H+ = Ca+2 + 2Al+3 + 4H4SiO4 + log_k 14.46 + delta_h -50.45 kcal +Wairakite + CaAl2Si4O12:2H2O + 8H+ + 2H2O = Ca+2 + 2Al+3 + 4H4SiO4 + log_k 18.87 + delta_h -63.15 kcal +Malachite + Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2 + log_k -5.18 + delta_h -15.61 kcal +Azurite + Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2 + log_k -16.92 + delta_h -23.77 kcal +Arsenolite + As4O6 + 6H2O = 4H3AsO3 + log_k -2.801 + delta_h 14.33 kcal +Claudetite + As4O6 + 6H2O = 4H3AsO3 + log_k -3.065 + delta_h 13.29 kcal +AsI3 + AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ + log_k 4.155 + delta_h 1.875 kcal +Oripment + As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ + log_k -60.971 + delta_h 82.89 kcal +Realgar + AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- + log_k -19.747 + delta_h 30.545 kcal +As2O5 + As2O5 + 3H2O = 2H3AsO4 + log_k 6.699 + delta_h -5.405 kcal +Sb + Sb + 3H2O = Sb(OH)3 + 3H+ + 3e- + log_k -11.7058 + delta_h 20.045 kcal +Stibnite + Sb2S3 + 6H2O = 2Sb(OH)3 + 3HS- + 3H+ + log_k -60.156 + delta_h 69.29 kcal +Sb2Se3 + Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+ + log_k -67.7571 + delta_h 81.99 kcal +NiSb + NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2 + log_k -18.5225 + delta_h 22.945 kcal +ZnSb + ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+ + log_k 11.0138 + delta_h -13.116 kcal +AlSb + AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+ + log_k 65.6241 + delta_h -0 kcal +CdSb + CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2 + log_k -0.3943 + delta_h 5.345 kcal +Mg2Sb3 + Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e- + log_k 74.6838 + delta_h -0 kcal +Ag3Sb + Ag3Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ + log_k -56.1818 + delta_h -0 kcal +Na3Sb + Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e- + log_k 94.4084 + delta_h -103.245 kcal +NaSb + NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e- + log_k 23.177 + delta_h -22.385 kcal +Mn2Sb + Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+ + log_k 61.0796 + delta_h -0 kcal +Ca3Sb2 + Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e- + log_k 142.974 + delta_h -175.13 kcal +USb2 + USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+ + log_k 29.5246 + delta_h -24.68 kcal +Cu2Sb + Cu2Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2 + log_k -34.8827 + delta_h 55.745 kcal +MnSb + MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+ + log_k -2.9099 + delta_h 5.045 kcal +Cu3Sb + Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+ + log_k -42.5937 + delta_h 73.645 kcal +U3Sb4 + U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+ + log_k 152.329 + delta_h -235.72 kcal +Sb2O4 + Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3 + log_k 3.4597 + delta_h -16.27 kcal +Sb4O6II + Sb4O6 + 6H2O = 4Sb(OH)3 + log_k -19.6586 + delta_h 14.6 kcal +Sb4O6I + Sb4O6 + 6H2O = 4Sb(OH)3 + log_k -17.0346 + delta_h 8.99 kcal +Sb(OH)3(s) + Sb(OH)3 = Sb(OH)3 + log_k -7.1099 + delta_h 7.2 kcal +Cu(SbO3)2 + Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2 + log_k 45.2105 + delta_h -0 kcal +Sb2O3 + Sb2O3 + 3H2O = 2Sb(OH)3 + log_k -12.3654 + delta_h 7.325 kcal +Sb2O3 + Sb2O3 + 3H2O = 2Sb(OH)3 + log_k -8.4806 + delta_h 4.545 kcal +Sb2O5 + Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+ + log_k -12.4827 + delta_h -0 kcal +SbO2 + SbO2 + 4H2O = Sb(OH)6- + e- + 2H+ + log_k -27.8241 + delta_h -0 kcal +SbBr3 + SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+ + log_k 1.0562 + delta_h -5.072 kcal +SbCl3 + SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+ + log_k 0.5915 + delta_h -8.414 kcal +SbF3 + SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F- + log_k -10.2251 + delta_h -1.608 kcal +SbI3 + SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I- + log_k -0.538 + delta_h 3.248 kcal +Zn(BO2)2 + Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 + log_k 8.29 + delta_h -0 kcal +Cd(BO2)2 + Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 + log_k 9.84 + delta_h -0 kcal +Pb(BO2)2 + Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 + log_k 7.61 + delta_h -5.8 kcal +MnHPO4(C) + MnHPO4 = Mn+2 + PO4-3 + H+ + log_k -25.4 + delta_h -0 kcal +PbHPO4 + PbHPO4 = Pb+2 + PO4-3 + H+ + log_k -23.9 + delta_h -0 kcal +Pb3(PO4)2 + Pb3(PO4)2 = 3Pb+2 + 2PO4-3 + log_k -44.5 + delta_h -0 kcal +Sulfur + S + H+ + 2e- = HS- + log_k -2.11 + delta_h -4.2 kcal +AlAsO4:2H2O + AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O + log_k 4.8 + delta_h -0 kcal +Ca3(AsO4)2:6H2O + Ca3(AsO4)2:6H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 6H2O + log_k 22.3 + delta_h -0 kcal +Cu3(AsO4)2:6H2O + Cu3(AsO4)2:6H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 6H2O + log_k 6.1 + delta_h -0 kcal +FeAsO4:2H2O + FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O + log_k 0.4 + delta_h -0 kcal +Mn3(AsO4)2:8H2O + Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O + log_k 12.5 + delta_h -0 kcal +Ni3(AsO4)2:8H2O + Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O + log_k 15.7 + delta_h -0 kcal +Pb3(AsO4)2 + Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4 + log_k 5.8 + delta_h -0 kcal +Zn3(AsO4)2:2.5H2O + Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O + log_k 13.65 + delta_h -0 kcal +Ba3(AsO4)2 + Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4 + log_k -8.91 + delta_h 2.64 kcal +VMetal + V = V+3 + 3e- + log_k 42.35 + delta_h -62.9 kcal +VO + VO + 2H+ = V+3 + H2O + e- + log_k 13.08 + delta_h -28.02 kcal +VCl2 + VCl2 = V+3 + 2Cl- + e- + log_k 17.97 + delta_h -35.8 kcal +V2O3 + VO1.5 + 3H+ = V+3 + 1.5H2O + log_k 4.9 + delta_h -19.72 kcal +V(OH)3 + V(OH)3 + 3H+ = V+3 + 3H2O + log_k 7.65 + delta_h -0 kcal +VCl3 + VCl3 = V+3 + 3Cl- + log_k 21.73 + delta_h -43.96 kcal +VOCl + VOCl + 2H+ = V+3 + Cl- + H2O + log_k 9.41 + delta_h -26.17 kcal +V2O4 + VO2 + 2H+ = VO+2 + H2O + log_k 4.27 + delta_h -14.07 kcal +VO(OH)2 + VO(OH)2 + 2H+ = VO+2 + 2H2O + log_k 5.85 + delta_h -0 kcal +VF4 + VF4 + H2O = VO+2 + 4F- + 2H+ + log_k 14.93 + delta_h -47.59 kcal +VOSO4(C) + VOSO4 = VO+2 + SO4-2 + log_k 3.57 + delta_h -20.72 kcal +# equation does not balance +#(VO)3(PO4)2 +# (VO)3(PO4)2 = VO+2 + 0.667PO4-3 +# log_k -8.37 +# delta_h -0 kcal +VOCl2 + VOCl2 = VO+2 + 2Cl- + log_k 12.79 + delta_h -28.2 kcal +V2O5 + VO2.5 + H+ = VO2+ + 0.5H2O + log_k -0.72 + delta_h -4.16 kcal +Tyuyamunite + Ca0.5UO2VO4 + 4H+ = 0.5Ca+2 + UO2+2 + VO2+ + 2H2O + log_k 2.04 + delta_h -18.3 kcal +Ca_Vanadate + Ca0.5VO3 + 2H+ = 0.5Ca+2 + VO2+ + H2O + log_k 2.83 + delta_h -10.13 kcal +Ca3(VO4)2 + Ca1.5VO4 + 4H+ = 1.5Ca+2 + VO2+ + 2H2O + log_k 19.48 + delta_h -35.07 kcal +Ca2V2O7 + CaVO3.5 + 3H+ = Ca+2 + VO2+ + 1.5H2O + log_k 8.75 + delta_h -19.06 kcal +Fe_Vanadate + Fe0.5VO3 + 2H+ = 0.5Fe+2 + VO2+ + H2O + log_k -1.86 + delta_h -7.37 kcal +Mg_Vanadate + Mg0.5VO3 + 2H+ = 0.5Mg+2 + VO2+ + H2O + log_k 5.64 + delta_h -16.33 kcal +Mg2V2O7 + MgVO3.5 + 3H+ = Mg+2 + VO2+ + 1.5H2O + log_k 13.18 + delta_h -30.5 kcal +Mn_Vanadate + Mn0.5VO3 + 2H+ = 0.5Mn+2 + VO2+ + H2O + log_k 2.45 + delta_h -11.05 kcal +NH4VO3 + NH4VO3 + 2H+ = NH4+ + VO2+ + H2O + log_k 2.69 + delta_h -3.77 kcal +Na_Vanadate + NaVO3 + 2H+ = Na+ + VO2+ + H2O + log_k 3.71 + delta_h -7.01 kcal +Na3VO4 + Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O + log_k 36.94 + delta_h -44.42 kcal +Na4V2O7 + Na2VO3.5 + 3H+ = 2Na+ + VO2+ + 1.5H2O + log_k 18.7 + delta_h -24.03 kcal +Pb3(VO4)2 + Pb1.5VO4 + 4H+ = 1.5Pb+2 + VO2+ + 2H2O + log_k 3.07 + delta_h -8.68 kcal +Pb2V2O7 + PbVO3.5 + 3H+ = Pb+2 + VO2+ + 1.5H2O + log_k -0.95 + delta_h -3.22 kcal +Carnotite + KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O + log_k 0.23 + delta_h -8.7 kcal +Ag_Vanadate + AgVO3 + 2H+ = Ag+ + VO2+ + H2O + log_k 0.77 + delta_h -0 kcal +Ag2HVO4 + Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O + log_k 1.48 + delta_h -0 kcal +Ag3H2VO5 + Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O + log_k 5.18 + delta_h -0 kcal +VO2Cl + VO2Cl = VO2+ + Cl- + log_k 2.81 + delta_h -9.65 kcal +V3O5 + V3O5 + 4H+ = 3VO+2 + 2H2O + 2e- + log_k 1.87 + delta_h -23.53 kcal +V4O7 + V4O7 + 6H+ = 4VO+2 + 3H2O + 2e- + log_k 7.14 + delta_h -39.15 kcal +V6O13 + V6O13 + 2H+ = 6VO2+ + H2O + 4e- + log_k -60.86 + delta_h 64.89 kcal +Lime + CaO + 2H+ = Ca+2 + H2O + log_k 32.797 + delta_h -46.265 kcal +Portlandite + Ca(OH)2 + 2H+ = Ca+2 + 2H2O + log_k 22.675 + delta_h -30.69 kcal + +# not balanced +#Wustite +# WUSTITE + 2H+ = 0.947Fe+2 + H2O +# log_k 11.687 +# delta_h -24.846 kcal +Periclase + MgO + 2H+ = Mg+2 + H2O + log_k 21.51 + delta_h -36.135 kcal +Hercynite + FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O + log_k 27.162 + delta_h -78.36 kcal +Spinel + MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O + log_k 36.333 + delta_h -89.089 kcal +Mg-Ferrite + MgFe2O4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O + log_k 16.765 + delta_h -66.639 kcal +Cryolite + Na3AlF6 = Al+3 + 3Na+ + 6F- + log_k -31.49 + delta_h 10.904 kcal +Wollastonite + CaSiO3 + H2O + 2H+ = H4SiO4 + Ca+2 + log_k 12.996 + delta_h -19.498 kcal +P-Wollstanite + CaSiO3 + H2O + 2H+ = H4SiO4 + Ca+2 + log_k 13.846 + delta_h -21.068 kcal +Ca-Olivine + Ca2SiO4 + 4H+ = H4SiO4 + 2Ca+2 + log_k 37.649 + delta_h -54.695 kcal +Larnite + Ca2SiO4 + 4H+ = H4SiO4 + 2Ca+2 + log_k 39.141 + delta_h -57.238 kcal +Ca3SiO5 + Ca3SiO5 + 6H+ = H4SiO4 + 3Ca+2 + H2O + log_k 73.867 + delta_h -106.335 kcal +Monticellite + CaMgSiO4 + 4H+ = H4SiO4 + Ca+2 + Mg+2 + log_k 30.272 + delta_h -49.421 kcal +Akerminite + Ca2MgSi2O7 + H2O + 6H+ = 2H4SiO4 + 2Ca+2 + Mg+2 + log_k 47.472 + delta_h -76.445 kcal +Merwinite + Ca3MgSi2O8 + 8H+ = 2H4SiO4 + Mg+2 + 3Ca+2 + log_k 68.543 + delta_h -107.111 kcal +Kalsilite + KAlSiO4 + 4H+ = H4SiO4 + Al+3 + K+ + log_k 12.838 + delta_h -28.919 kcal +Leucite + KAlSi2O6 + 2H2O + 4H+ = 2H4SiO4 + Al+3 + K+ + log_k 6.423 + delta_h -22.085 kcal +Microcline + KAlSi3O8 + 4H2O + 4H+ = 3H4SiO4 + Al+3 + K+ + log_k 0.616 + delta_h -12.309 kcal +Sanidine(H) + KAlSi3O8 + 4H2O + 4H+ = 3H4SiO4 + Al+3 + K+ + log_k 1.062 + delta_h -14.252 kcal +Nepheline + NaAlSiO4 + 4H+ = H4SiO4 + Al+3 + Na+ + log_k 14.218 + delta_h -33.204 kcal +Gehlenite + Ca2Al2SiO7 + 10H+ = 2Al+3 + H4SiO4 + 2Ca+2 + 3H2O + log_k 56.822 + delta_h -116.125 kcal +Lepidocrocite + FeOOH + 3H+ = Fe+3 + 2H2O + log_k 1.371 + delta_h -0 kcal +Na-Nontronite + Fe2Al.33Si3.67O10(OH)2Na0.33 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.33Na+ + 3.67H4SiO4 + log_k -14.504 + delta_h -0 kcal +K-Nontronite + Fe2Al.33Si3.67O10(OH)2K0.33 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.33K+ + 3.67H4SiO4 + log_k -15.549 + delta_h -0 kcal +Ca-Nontronite + Fe2Al.33Si3.67O10(OH)2Ca0.165 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.165Ca+2 + 3.67H4SiO4 + log_k -20.889 + delta_h -0 kcal +Mg-Nontronite + Fe2Al.33Si3.67O10(OH)2Mg0.165 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.165Mg+2 + 3.67H4SiO4 + log_k -20.589 + delta_h -0 kcal +Montmorillonite + Mg0.485Fe.22Al1.71Si3.81O10(OH)2 + 6.76H+ + 3.24H2O = 3.81H4SiO4 + 0.485Mg+2 + 0.22Fe+3 + 1.71Al+3 + log_k 2.67 + delta_h -0 kcal +TlMetal + Tl = Tl+ + e- + log_k 5.6733 + delta_h 1.28 kcal +Tl2O + Tl2O + 2H+ = 2Tl+ + H2O + log_k 27.0984 + delta_h -23.055 kcal +TlOH + TlOH + H+ = Tl+ + H2O + log_k 12.9225 + delta_h -9.935 kcal +TlCl + TlCl = Tl+ + Cl- + log_k -3.7243 + delta_h 10.137 kcal +TlBr + TlBr = Tl+ + Br- + log_k -5.419 + delta_h 13.641 kcal +TlI + TlI = Tl+ + I- + log_k -7.1964 + delta_h 17.281 kcal +Tl2S + Tl2S + H+ = 2Tl+ + HS- + log_k -7.1832 + delta_h 21.56 kcal +Tl2SO4 + Tl2SO4 = 2Tl+ + SO4-2 + log_k -3.6942 + delta_h 7.94 kcal +Tl2Se + Tl2Se + H+ = 2Tl+ + HSe- + log_k -6.6848 + delta_h 20.36 kcal +Tl2SeO4 + Tl2SeO4 = 2Tl+ + SeO4-2 + log_k -4.0168 + delta_h 9.76 kcal +TlNO3 + TlNO3 = Tl+ + NO3- + log_k -1.5319 + delta_h 10.02 kcal +Tl2CO3 + Tl2CO3 = 2Tl+ + CO3-2 + log_k -3.8482 + delta_h 8.02 kcal +Tl(OH)3 + Tl(OH)3 = Tl(OH)3 + log_k -6.4503 + delta_h -0 kcal +Avicennite + Tl2O3 + 3H2O = 2Tl(OH)3 + log_k -16.3236 + delta_h -0 kcal +Se(hex) + Se + H+ + 2e- = HSe- + log_k -7.6963 + delta_h 3.8 kcal +Se(A) + Se + H+ + 2e- = HSe- + log_k -7.1099 + delta_h 2.6 kcal +Ferroselite + FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2 + log_k -18.5959 + delta_h 11.3 kcal +Clausthalite + PbSe + H+ = HSe- + Pb+2 + log_k -21.2162 + delta_h 28 kcal +Ag2Se + Ag2Se + H+ = HSe- + 2Ag+ + log_k -43.6448 + delta_h 64.95 kcal +CdSe + CdSe + H+ = HSe- + Cd+2 + log_k -18.0739 + delta_h 18.16 kcal +CuSe + CuSe + H+ = HSe- + Cu+2 + log_k -26.5121 + delta_h 28.95 kcal +Cu2Se(alpha) + Cu2Se + H+ = HSe- + 2Cu+ + log_k -36.0922 + delta_h 51.21 kcal +CuSe2 + CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2 + log_k -33.3655 + delta_h 33.6 kcal +Cu3Se2 + Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2 + log_k -63.4911 + delta_h 81.34 kcal +FeSe + FeSe + H+ = HSe- + Fe+2 + log_k -7.1466 + delta_h 0.5 kcal +MnSe + MnSe + H+ = HSe- + Mn+2 + log_k 5.3508 + delta_h -13.46 kcal +ZnSe + ZnSe + H+ = HSe- + Zn+2 + log_k -11.3642 + delta_h 6.439 kcal + +# cobalt not defined +#CoSe +# CoSe + H+ = HSe- + Co+2 +# log_k -16.2723 +# delta_h -0 kcal + +NiSe + NiSe + H+ = HSe- + Ni+2 + log_k -17.7382 + delta_h -0 kcal +SeO2 + SeO2 + H2O = HSeO3- + H+ + log_k 0.1246 + delta_h 0.335 kcal +BaSeO3 + BaSeO3 + H+ = HSeO3- + Ba+2 + log_k 4.1634 + delta_h -6.28 kcal +CaSeO3:2H2O + CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O + log_k 2.8139 + delta_h -4.65 kcal +CuSeO3:2H2O + CuSeO3:2H2O + H+ = HSeO3- + Cu+2 + 2H2O + log_k 0.4838 + delta_h -8.81 kcal +Fe2(SeO3)3:2H2O + Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O + log_k -20.6262 + delta_h -0 kcal +Fe2(OH)4SeO3 + Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O + log_k 1.5539 + delta_h -0 kcal +MgSeO3:6H2O + MgSeO3:6H2O + H+ = HSeO3- + Mg+2 + 6H2O + log_k 4.0314 + delta_h 1.25 kcal +MnSeO3:2H2O + MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O + log_k 0.9822 + delta_h 2.03 kcal +NiSeO3:2H2O + NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O + log_k 2.8147 + delta_h -7.41 kcal +SrSeO3 + SrSeO3 + H+ = HSeO3- + Sr+2 + log_k 0.1034 + delta_h -0 kcal +MnSeO3 + MnSeO3 + H+ = HSeO3- + Mn+2 + log_k 1.21 + delta_h -0 kcal + +# cobalt not defined +#CoSeO3 +# CoSeO3 + H+ = HSeO3- + Co+2 +# log_k 0.1906 +# delta_h -0 kcal +Ag2SeO3 + Ag2SeO3 + H+ = HSeO3- + 2Ag+ + log_k -7.07 + delta_h 9.47 kcal +SeO3 + SeO3 + H2O = SeO4-2 + 2H+ + log_k 21.044 + delta_h -34.985 kcal +Ag2SeO4 + Ag2SeO4 = SeO4-2 + 2Ag+ + log_k -8.9014 + delta_h 10.45 kcal +BaSeO4 + BaSeO4 = SeO4-2 + Ba+2 + log_k -5.1895 + delta_h 2 kcal +CaSeO4:2H2O + CaSeO4:2H2O = SeO4-2 + Ca+2 + 2H2O + log_k -2.9473 + delta_h 0.88 kcal +PbSeO4 + PbSeO4 = SeO4-2 + Pb+2 + log_k -6.8387 + delta_h 3.8 kcal +SrSeO4 + SrSeO4 = SeO4-2 + Sr+2 + log_k -6.8747 + delta_h 2.69 kcal +HgMetal + Hg = 0.5Hg2+2 + e- + log_k -13.4552 + delta_h 19.935 kcal +Hg2Br2 + Hg2Br2 = Hg2+2 + 2Br- + log_k -22.2091 + delta_h 31.252 kcal +Hg2CO3 + Hg2CO3 = Hg2+2 + CO3-2 + log_k -13.9586 + delta_h -0 kcal +Calomel + Hg2Cl2 = Hg2+2 + 2Cl- + log_k -17.8427 + delta_h 23.444 kcal +Hg2F2 + Hg2F2 = Hg2+2 + 2F- + log_k -3.0811 + delta_h -4.432 kcal +Hg2I2 + Hg2I2 = Hg2+2 + 2I- + log_k -28.2782 + delta_h -0 kcal +Hg2(OH)2 + Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O + log_k 5.2603 + delta_h -0 kcal +Hg2HPO4 + Hg2HPO4 = Hg2+2 + H+ + PO4-3 + log_k -25.9795 + delta_h -0 kcal +Hg2S + Hg2S + H+ = Hg2+2 + HS- + log_k -11.6765 + delta_h 16.67 kcal +Hg2SO4 + Hg2SO4 = Hg2+2 + SO4-2 + log_k -6.1593 + delta_h 0.23 kcal +Hg2SeO3 + Hg2SeO3 + H+ = Hg2+2 + HSeO3- + log_k -4.657 + delta_h -0 kcal +HgBr2 + HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ + log_k -25.373 + delta_h 34.452 kcal +HgCO3 + HgCO3 + 2H2O = Hg(OH)2 + CO3-2 + 2H+ + log_k -28.6817 + delta_h 22.13 kcal +HgCl2 + HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+ + log_k -21.7858 + delta_h 27.264 kcal +Coccinite + HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+ + log_k -34.6599 + delta_h 49.732 kcal +Montroydite + HgO + H2O = Hg(OH)2 + log_k -3.6503 + delta_h 5.115 kcal +Hg(OH)2 + Hg(OH)2 = Hg(OH)2 + log_k -3.4963 + delta_h -0 kcal +Cinnabar + HgS + 2H2O = Hg(OH)2 + HS- + H+ + log_k -45.1885 + delta_h 60.43 kcal +Metacinnabar + HgS + 2H2O = Hg(OH)2 + HS- + H+ + log_k -44.822 + delta_h 59.53 kcal +HgSO4 + HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+ + log_k -9.4189 + delta_h 3.51 kcal +HgSeO3 + HgSeO3 + 2H2O = Hg(OH)2 + HSeO3- + H+ + log_k -12.6953 + delta_h -0 kcal +HgI2:2NH3 + HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+ + log_k -16.1066 + delta_h 32.632 kcal +HgI2:6NH3 + HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+ + log_k 33.8566 + delta_h -20.568 kcal +Cr(OH)2 + Cr(OH)2 + 2H+ = Cr+2 + 2H2O + log_k 10.8189 + delta_h -8.51 kcal +CrBr3 + CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+ + log_k 19.9086 + delta_h -33.777 kcal +CrCl3 + CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+ + log_k 13.5067 + delta_h -27.509 kcal +CrF3 + CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+ + log_k -13.2597 + delta_h -4.363 kcal +CrI3 + CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+ + log_k 20.4767 + delta_h -32.127 kcal +FeCr2O4 + FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2 + log_k -0.9016 + delta_h -24.86 kcal +MgCr2O4 + MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2 + log_k 12.0796 + delta_h -39.86 kcal +CrMetal + Cr = Cr+2 + 2e- + log_k 32.244 + delta_h -34.3 kcal +Cr2O3 + Cr2O3 + 2H+ + H2O = 2Cr(OH)2+ + log_k -3.3937 + delta_h -12.125 kcal +Cr(OH)3(A) + Cr(OH)3 + H+ = Cr(OH)2+ + H2O + log_k -0.75 + delta_h -0 kcal +Cr(OH)3(C) + Cr(OH)3 + H+ = Cr(OH)2+ + H2O + log_k 1.7005 + delta_h -7.115 kcal +CrCl2 + CrCl2 = Cr+2 + 2Cl- + log_k 15.8676 + delta_h -19.666 kcal +Ag2CrO4 + Ag2CrO4 = CrO4-2 + 2Ag+ + log_k -11.5548 + delta_h 14.04 kcal +BaCrO4 + BaCrO4 = CrO4-2 + Ba+2 + log_k -9.6681 + delta_h 6.39 kcal + +# Cesium not defined +#Cs2CrO4 +# Cs2CrO4 = CrO4-2 + 2Cs+ +# log_k -0.5541 +# delta_h 7.504 kcal +#Cs2Cr2O7 +# Cs2Cr2O7 + H2O = 2CrO4-2 + 2Cs+ + 2H+ +# log_k -17.7793 +# delta_h 22.899 kcal + +CuCrO4 + CuCrO4 = CrO4-2 + Cu+2 + log_k -5.4754 + delta_h -0 kcal +K2CrO4 + K2CrO4 = CrO4-2 + 2K+ + log_k 0.0073 + delta_h 4.25 kcal +K2Cr2O7 + K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+ + log_k -15.6712 + delta_h 18.125 kcal +Li2CrO4 + Li2CrO4 = CrO4-2 + 2Li+ + log_k 4.8568 + delta_h -10.822 kcal +MgCrO4 + MgCrO4 = CrO4-2 + Mg+2 + log_k 5.3801 + delta_h -21.26 kcal +(NH4)2CrO4 + (NH4)2CrO4 = CrO4-2 + 2NH4+ + log_k 0.4046 + delta_h 2.19 kcal +Na2CrO4 + Na2CrO4 = CrO4-2 + 2Na+ + log_k 3.2618 + delta_h -4.61 kcal +Na2Cr2O7 + Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+ + log_k -9.8953 + delta_h 5.305 kcal +PbCrO4 + PbCrO4 = CrO4-2 + Pb+2 + log_k -13.6848 + delta_h 10.23 kcal +Rb2CrO4 + Rb2CrO4 = CrO4-2 + 2Rb+ + log_k -0.0968 + delta_h 5.892 kcal +SrCrO4 + SrCrO4 = CrO4-2 + Sr+2 + log_k -4.8443 + delta_h -2.42 kcal +CrO3 + CrO3 + H2O = CrO4-2 + 2H+ + log_k -3.2105 + delta_h -1.245 kcal +CaCrO4 + CaCrO4 = Ca+2 + CrO4-2 + log_k -2.2657 + delta_h -6.44 kcal +Hg2CrO4 + Hg2CrO4 = Hg2+2 + CrO4-2 + log_k -8.7031 + delta_h -0 kcal +Tl2CrO4 + Tl2CrO4 = 2Tl+ + CrO4-2 + log_k -12.0136 + delta_h 25.31 kcal +Ag4FeCyanide6:H2O + Ag4FeCyanide6:H2O = 6Cyanide- + 4Ag+ + Fe+2 + H2O + log_k -89.6909 + delta_h -0 kcal +AgCyanide + AgCyanide = Cyanide- + Ag+ + log_k -16.218 + delta_h 26.385 kcal +Cd2FeCyanide6:7H2O + Cd2FeCyanide6:7H2O = 6Cyanide- + 2Cd+2 + Fe+2 + 7H2O + log_k -62.9824 + delta_h -0 kcal +CrCyanide + CrCyanide = Cyanide- + Cr+2 + e- + log_k 23.888 + delta_h -0 kcal +Cr2Cyanide + Cr2Cyanide = Cyanide- + 2Cr+2 + 3e- + log_k 56.645 + delta_h -0 kcal +CuCyanide + CuCyanide = Cyanide- + Cu+ + log_k -19.4974 + delta_h 30.2 kcal +Cu2FeCyanide6 + Cu2FeCyanide6 = 6Cyanide- + 2Cu+2 + Fe+2 + log_k -61.4168 + delta_h -0 kcal +CyanideI + CyanideI + 2e- = Cyanide- + I- + log_k 11.3114 + delta_h -17.309 kcal +K12Ni8(FeCyanide6)7 + K12Ni8(FeCyanide6)7 = 42Cyanide- + 12K+ + 8Ni+2 + 7Fe+2 + log_k -431.09 + delta_h -0 kcal +KCyanide(I) + KCyanide = Cyanide- + K+ + log_k 1.4403 + delta_h 2.74 kcal +K2CdFeCyanide6 + K2CdFeCyanide6 = 6Cyanide- + 2K+ + Cd+2 + Fe+2 + log_k -63.0279 + delta_h -0 kcal +K4Ni4(FeCyanide6)3 + K4Ni4(FeCyanide6)3 = 18Cyanide- + 4K+ + 4Ni+2 + 3Fe+2 + log_k -183.547 + delta_h -0 kcal +K4FeCyanide6 + K4FeCyanide6 = 6Cyanide- + 4K+ + Fe+2 + log_k -48.8241 + delta_h 95.62 kcal +K2Mn3(FeCyanide6)2 + K2Mn3(FeCyanide6)2 = 12Cyanide- + 2K+ + 3Mn+2 + 2Fe+2 + log_k -121.001 + delta_h -0 kcal +K2Ni3(FeCyanide6)2 + K2Ni3(FeCyanide6)2 = 12Cyanide- + 2K+ + 3Ni+2 + 2Fe+2 + log_k -123.127 + delta_h -0 kcal +K4FeCyanide6:3H2O + K4FeCyanide6:3H2O = 6Cyanide- + 4K+ + Fe+2 + 3H2O + log_k -49.5424 + delta_h 99.175 kcal +K12Cd8(FeCyanide6)7 + K12Cd8(FeCyanide6)7 = 42Cyanide- + 12K+ + 8Cd+2 + 7Fe+2 + log_k -441.985 + delta_h -0 kcal +KZn1.5FeCyanide6 + KZn1.5FeCyanide6 = 6Cyanide- + K+ + 1.5Zn+2 + Fe+2 + log_k -66.8086 + delta_h -0 kcal +K3FeCyanide6 + K3FeCyanide6 = 6Cyanide- + 3K+ + Fe+3 + log_k -54.644 + delta_h 83.29 kcal +K8Mn6(FeCyanide6)5 + K8Mn6(FeCyanide6)5 = 30Cyanide- + 8K+ + 6Mn+2 + 5Fe+2 + log_k -293.685 + delta_h -0 kcal +K2Cu2FeCyanide6 + K2Cu2FeCyanide6 = 6Cyanide- + 2K+ + 2Cu+ + Fe+2 + log_k -72.5142 + delta_h -0 kcal +Mn2FeCyanide6 + Mn2FeCyanide6 = 6Cyanide- + 2Mn+2 + Fe+2 + log_k -59.0272 + delta_h -0 kcal +NaCyanide + NaCyanide = Cyanide- + Na+ + log_k 2.2869 + delta_h -0.52 kcal +Pb2FeCyanide6:3H2O + Pb2FeCyanide6:3H2O = 6Cyanide- + 2Pb+2 + Fe+2 + 3H2O + log_k -63.6011 + delta_h -0 kcal +Tl4FeCyanide6:2H2O + Tl4FeCyanide6:2H2O = 6Cyanide- + 4Tl+ + Fe+2 + 2H2O + log_k -56.9162 + delta_h -0 kcal +Zn2FeCyanide6:2H2O + Zn2FeCyanide6:2H2O = 6Cyanide- + 2Zn+2 + Fe+2 + 2H2O + log_k -61.2321 + delta_h -0 kcal +AgCyanate + AgCyanate = Cyanate- + Ag+ + log_k -6.6159 + delta_h 13.175 kcal +Ag4Fe(Cyanide)6 + Ag4Fe(Cyanide)6 = 6Cyanide- + 4Ag+ + Fe+2 + log_k -193.914 + delta_h 260.91 kcal +Cd2Fe(Cyanide)6 + Cd2Fe(Cyanide)6 = 6Cyanide- + 2Cd+2 + Fe+2 + log_k -28.2243 + delta_h -0 kcal +Hg(Cyanide)2 + Hg(Cyanide)2 + 2H2O = Hg(OH)2 + 2Cyanide- + 2H+ + log_k -45.3791 + delta_h 60.73 kcal +Pb2Fe(Cyanide)6 + Pb2Fe(Cyanide)6 = 6Cyanide- + 2Pb+2 + Fe+2 + log_k -27.5895 + delta_h -0 kcal +Zn2Fe(Cyanide)6 + Zn2Fe(Cyanide)6 = 6Cyanide- + 2Zn+2 + Fe+2 + log_k -29.9263 + delta_h -0 kcal +CH4(g) + CH4 + 3H2O = CO3-2 + 8e- + 10H+ + log_k -40.1 + delta_h 61 kcal +CO2(g) + CO2 + H2O = CO3-2 + 2H+ + log_k -18.16 + delta_h 0.53 kcal +O2(g) + O2 + 4H+ + 4e- = 2H2O + log_k 83.12 + delta_h -133.83 kcal +Hg(g) + Hg = 0.5Hg2+2 + e- + log_k -7.8708 + delta_h 5.265 kcal +Hg2(g) + Hg2 = Hg2+2 + 2e- + log_k -14.963 + delta_h 13.87 kcal +Hg(CH3)2(g) + Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+ + log_k -73.724 + delta_h 115.4 kcal +HgBr(g) + HgBr = 0.5Hg2+2 + Br- + log_k 16.79 + delta_h -34.004 kcal +HgCl(g) + HgCl = 0.5Hg2+2 + Cl- + log_k 20.5 + delta_h -40.098 kcal +HgF(g) + HgF = 0.5Hg2+2 + F- + log_k 32.72 + delta_h -60.916 kcal +HgI(g) + HgI = 0.5Hg2+2 + I- + log_k 11.15 + delta_h -25.264 kcal +HgBr2(g) + HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ + log_k -18.47 + delta_h 14.35 kcal +HgF2(g) + HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+ + log_k 0.38 + delta_h -0 kcal +HgI2(g) + HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+ + log_k -27.28 + delta_h 28.63 kcal +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +Hfo_wOH = Hfo_wOH + log_k 0.0 +Hfo_sOH = Hfo_sOH + log_k 0.0 +Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 +Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 +Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 +Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 +Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -1.99 +Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.97 +Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + log_k -2.9 +Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + log_k 0.43 +Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + log_k 2.85 +Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + log_k 0.6 +Hfo_sOH + Be+2 = Hfo_sOBe+ + H+ + log_k 1.898 +Hfo_wOH + Be+2 = Hfo_wOBe+ + H+ + log_k -0.8626 +Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ + log_k 0.15 +Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ + log_k -2.5 +Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + log_k 4.71 +Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + log_k 0.3 +Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 +Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + log_k 4.97 +Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + log_k 5.46 +Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + log_k -7.2 +Hfo_sOH + H+ + SO4-2 = Hfo_sSO4- + H2O + log_k 7.78 +Hfo_wOH + H+ + SO4-2 = Hfo_wSO4- + H2O + log_k 7.78 +Hfo_sOH + SO4-2 = Hfo_sOHSO4-2 + log_k 0.79 +Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + log_k 0.79 +Hfo_sOH + PO4-3 + 3H+ = Hfo_sH2PO4 + H2O + log_k 31.29 +Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + log_k 31.29 +Hfo_sOH + PO4-3 + 2H+ = Hfo_sHPO4- + H2O + log_k 25.39 +Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + log_k 25.39 +Hfo_sOH + PO4-3 + H+ = Hfo_sPO4-2 + H2O + log_k 17.72 +Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + log_k 17.72 +Hfo_sOH + H3AsO3 = Hfo_sH2AsO3 + H2O + log_k 5.41 +Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O + log_k 5.41 +Hfo_sOH + H3AsO4 = Hfo_sH2AsO4 + H2O + log_k 8.67 +Hfo_wOH + H3AsO4 = Hfo_wH2AsO4 + H2O + log_k 8.67 +Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+ + log_k 2.99 +Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+ + log_k 2.99 +Hfo_sOH + H3AsO4 = Hfo_sAsO4-2 + H2O + 2H+ + log_k -4.7 +Hfo_wOH + H3AsO4 = Hfo_wAsO4-2 + H2O + 2H+ + log_k -4.7 +Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3H+ + log_k -10.15 +Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3H+ + log_k -10.15 +Hfo_sOH + H3BO3 = Hfo_sH2BO3 + H2O + log_k 0.62 +Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + log_k 0.62 +END + diff --git a/minteq.v4.dat b/minteq.v4.dat new file mode 100644 index 00000000..525a169c --- /dev/null +++ b/minteq.v4.dat @@ -0,0 +1,13208 @@ +# $Id$ +SOLUTION_MASTER_SPECIES +Alkalinity CO3-2 2.0 HCO3 61.0173 +E e- 0 0 0 +O H2O 0 O 16.00 +O(-2) H2O 0 O +O(0) O2 0 O +Ag Ag+ 0.0 Ag 107.868 +Al Al+3 0.0 Al 26.9815 +As H3AsO4 -1.0 As 74.9216 +As(3) H3AsO3 0.0 As +As(5) H3AsO4 -1.0 As +B H3BO3 0.0 B 10.81 +Ba Ba+2 0.0 Ba 137.33 +Be Be+2 0.0 Be 9.0122 +Br Br- 0.0 Br 79.904 +C CO3-2 2.0 CO3 12.0111 +C(4) CO3-2 2.0 CO3 12.0111 +Cyanide Cyanide- 1.0 Cyanide 26.0177 +Dom_a Dom_a 0.0 C 12.0111 +Dom_b Dom_b 0.0 C 12.0111 +Dom_c Dom_c 0.0 C 12.0111 +Ca Ca+2 0.0 Ca 40.078 +Cd Cd+2 0.0 Cd 112.41 +Cl Cl- 0.0 Cl 35.453 +Co Co+3 -1.0 Co 58.9332 +Co(2) Co+2 0.0 Co +Co(3) Co+3 -1.0 Co +Cr CrO4-2 1.0 Cr 51.996 +Cr(2) Cr+2 0.0 Cr +Cr(3) Cr(OH)2+ 0.0 Cr +Cr(6) CrO4-2 1.0 Cr +Cu Cu+2 0.0 Cu 63.546 +Cu(1) Cu+ 0.0 Cu +Cu(2) Cu+2 0.0 Cu +F F- 0.0 F 18.9984 +Fe Fe+3 -2.0 Fe 55.847 +Fe(2) Fe+2 0.0 Fe +Fe(3) Fe+3 -2.0 Fe +H H+ -1.0 H 1.0079 +H(0) H2 0 H +H(1) H+ -1.0 H +Hg Hg(OH)2 0.0 Hg 200.59 +Hg(0) Hg 0.0 Hg +Hg(1) Hg2+2 0.0 Hg +Hg(2) Hg(OH)2 0.0 Hg +I I- 0.0 I 126.904 +K K+ 0.0 K 39.0983 +Li Li+ 0.0 Li 6.941 +Mg Mg+2 0.0 Mg 24.305 +Mn Mn+3 0.0 Mn 54.938 +Mn(2) Mn+2 0.0 Mn +Mn(3) Mn+3 0.0 Mn +Mn(6) MnO4-2 0.0 Mn +Mn(7) MnO4- 0.0 Mn +Mo MoO4-2 0.0 Mo 95.94 +N NO3- 0.0 N 14.0067 +N(-3) NH4+ 0.0 N +N(3) NO2- 0.0 N +N(5) NO3- 0.0 N +Na Na+ 0.0 Na 22.9898 +Ni Ni+2 0.0 Ni 58.69 +P PO4-3 2.0 P 30.9738 +Pb Pb+2 0.0 Pb 207.2 +S SO4-2 0.0 SO4 32.066 +S(-2) HS- 1.0 S +#S(0) S 0.0 S +S(6) SO4-2 0.0 SO4 +Sb Sb(OH)6- 0.0 Sb 121.75 +Sb(3) Sb(OH)3 0.0 Sb +Sb(5) Sb(OH)6- 0.0 Sb +Se SeO4-2 0.0 Se 78.96 +Se(-2) HSe- 0.0 Se +Se(4) HSeO3- 0.0 Se +Se(6) SeO4-2 0.0 Se +Si H4SiO4 0.0 SiO2 28.0843 +Sn Sn(OH)6-2 0.0 Sn 118.71 +Sn(2) Sn(OH)2 0.0 Sn +Sn(4) Sn(OH)6-2 0.0 Sn +Sr Sr+2 0.0 Sr 87.62 +Tl Tl(OH)3 0.0 Tl 204.383 +Tl(1) Tl+ 0.0 Tl +Tl(3) Tl(OH)3 0.0 Tl +U UO2+2 0.0 U 238.029 +U(3) U+3 0.0 U +U(4) U+4 -4.0 U +U(5) UO2+ 0.0 U +U(6) UO2+2 0.0 U +V VO2+ -2.0 V 50.94 +V(2) V+2 0.0 V +V(3) V+3 -3.0 V +V(4) VO+2 0.0 V +V(5) VO2+ -2.0 V +Zn Zn+2 0.0 Zn 65.39 +Benzoate Benzoate- 0.0 121.116 121.116 +Phenylacetate Phenylacetate- 0.0 135.142 135.142 +Isophthalate Isophthalate-2 0.0 164.117 164.117 +Diethylamine Diethylamine 1.0 73.138 73.138 +Butylamine Butylamine 1.0 73.138 73.138 +Methylamine Methylamine 1.0 31.057 31.057 +Dimethylamine Dimethylamine 1.0 45.084 45.084 +Hexylamine Hexylamine 1.0 101.192 101.192 +Ethylenediamine Ethylenediamine 2.0 60.099 60.099 +Propylamine Propylamine 1.0 59.111 59.111 +Isopropylamine Isopropylamine 1.0 59.111 59.111 +Trimethylamine Trimethylamine 1.0 59.111 59.111 +Citrate Citrate-3 2.0 189.102 189.102 +Nta Nta-3 1.0 188.117 188.117 +Edta Edta-4 2.0 288.214 288.214 +Propionate Propionate- 1.0 73.072 73.072 +Butyrate Butyrate- 1.0 87.098 87.098 +Isobutyrate Isobutyrate- 1.0 87.098 87.098 +Two_picoline Two_picoline 1.0 93.128 93.128 +Three_picoline Three_picoline 1.0 93.128 93.128 +Four_picoline Four_picoline 1.0 93.128 93.128 +Formate Formate- 0.0 45.018 45.018 +Isovalerate Isovalerate- 1.0 101.125 101.125 +Valerate Valerate- 1.0 101.125 101.125 +Acetate Acetate- 1.0 59.045 59.045 +Tartarate Tartarate-2 0.0 148.072 148.072 +Glycine Glycine- 1.0 74.059 74.059 +Salicylate Salicylate-2 1.0 136.107 136.107 +Glutamate Glutamate-2 1.0 145.115 145.115 +Phthalate Phthalate-2 1.0 164.117 164.117 +SOLUTION_SPECIES +e- = e- + log_k 0 +H2O = H2O + log_k 0 +Ag+ = Ag+ + log_k 0 +Al+3 = Al+3 + log_k 0 +H3AsO4 = H3AsO4 + log_k 0 +H3BO3 = H3BO3 + log_k 0 +Ba+2 = Ba+2 + log_k 0 +Be+2 = Be+2 + log_k 0 +Br- = Br- + log_k 0 +CO3-2 = CO3-2 + log_k 0 +Cyanide- = Cyanide- + log_k 0 +Dom_a = Dom_a + log_k 0 +Dom_b = Dom_b + log_k 0 +Dom_c = Dom_c + log_k 0 +Ca+2 = Ca+2 + log_k 0 +Cd+2 = Cd+2 + log_k 0 +Cl- = Cl- + log_k 0 +Co+3 = Co+3 + log_k 0 +CrO4-2 = CrO4-2 + log_k 0 +Cu+2 = Cu+2 + log_k 0 +F- = F- + log_k 0 +Fe+3 = Fe+3 + log_k 0 +H+ = H+ + log_k 0 +Hg(OH)2 = Hg(OH)2 + log_k 0 +I- = I- + log_k 0 +K+ = K+ + log_k 0 +Li+ = Li+ + log_k 0 +Mg+2 = Mg+2 + log_k 0 +Mn+3 = Mn+3 + log_k 0 +MoO4-2 = MoO4-2 + log_k 0 +NO3- = NO3- + log_k 0 +Na+ = Na+ + log_k 0 +Ni+2 = Ni+2 + log_k 0 +PO4-3 = PO4-3 + log_k 0 +Pb+2 = Pb+2 + log_k 0 +SO4-2 = SO4-2 + log_k 0 +Sb(OH)6- = Sb(OH)6- + log_k 0 +SeO4-2 = SeO4-2 + log_k 0 +H4SiO4 = H4SiO4 + log_k 0 +Sn(OH)6-2 = Sn(OH)6-2 + log_k 0 +Sr+2 = Sr+2 + log_k 0 +Tl(OH)3 = Tl(OH)3 + log_k 0 +UO2+2 = UO2+2 + log_k 0 +VO2+ = VO2+ + log_k 0 +Benzoate- = Benzoate- + log_k 0 +Phenylacetate- = Phenylacetate- + log_k 0 +Isophthalate-2 = Isophthalate-2 + log_k 0 +Zn+2 = Zn+2 + log_k 0 +Diethylamine = Diethylamine + log_k 0 +Butylamine = Butylamine + log_k 0 +Methylamine = Methylamine + log_k 0 +Dimethylamine = Dimethylamine + log_k 0 +Hexylamine = Hexylamine + log_k 0 +Ethylenediamine = Ethylenediamine + log_k 0 +Propylamine = Propylamine + log_k 0 +Isopropylamine = Isopropylamine + log_k 0 +Trimethylamine = Trimethylamine + log_k 0 +Citrate-3 = Citrate-3 + log_k 0 +Nta-3 = Nta-3 + log_k 0 +Edta-4 = Edta-4 + log_k 0 +Propionate- = Propionate- + log_k 0 +Butyrate- = Butyrate- + log_k 0 +Isobutyrate- = Isobutyrate- + log_k 0 +Two_picoline = Two_picoline + log_k 0 +Three_picoline = Three_picoline + log_k 0 +Four_picoline = Four_picoline + log_k 0 +Formate- = Formate- + log_k 0 +Isovalerate- = Isovalerate- + log_k 0 +Valerate- = Valerate- + log_k 0 +Acetate- = Acetate- + log_k 0 +Tartarate-2 = Tartarate-2 + log_k 0 +Glycine- = Glycine- + log_k 0 +Salicylate-2 = Salicylate-2 + log_k 0 +Glutamate-2 = Glutamate-2 + log_k 0 +Phthalate-2 = Phthalate-2 + log_k 0 +SOLUTION_SPECIES +Fe+3 + e- = Fe+2 + log_k 13.032 + delta_h -42.7 kJ + -gamma 0 0 + # Id: 2802810 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: +H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O + log_k 18.898 + delta_h -125.6 kJ + -gamma 0 0 + # Id: 600610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O + log_k 24.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 7407410 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 3e- + 4H+ = U+3 + 2H2O + log_k 0.42 + delta_h -42 kJ + -gamma 0 0 + # Id: 8908930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 2e- + 4H+ = U+4 + 2H2O + log_k 9.216 + delta_h -144.1 kJ + -gamma 0 0 + # Id: 8918930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + e- = UO2+ + log_k 2.785 + delta_h -13.8 kJ + -gamma 0 0 + # Id: 8928930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +e- + Mn+3 = Mn+2 + log_k 25.35 + delta_h -107.8 kJ + -gamma 0 0 + # Id: 4704710 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Co+3 + e- = Co+2 + log_k 32.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2002010 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+2 + e- = Cu+ + log_k 2.69 + delta_h 6.9 kJ + -gamma 0 0 + # Id: 2302310 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +V+3 + e- = V+2 + log_k -4.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 9009010 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO+2 + e- + 2H+ = V+3 + H2O + log_k 5.696 + delta_h 0 kJ + -gamma 0 0 + # Id: 9019020 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO2+ + e- + 2H+ = VO+2 + H2O + log_k 16.903 + delta_h -122.7 kJ + -gamma 0 0 + # Id: 9029030 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +SO4-2 + 9H+ + 8e- = HS- + 4H2O + log_k 33.66 + delta_h -60.14 kJ + -gamma 0 0 + # Id: 7307320 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 + 2e- + 4H+ = Sn(OH)2 + 4H2O + log_k 19.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 7907910 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O + log_k 45.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 8708710 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +HSeO3- + 6e- + 6H+ = HSe- + 3H2O + log_k 44.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 7607610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +SeO4-2 + 2e- + 3H+ = HSeO3- + H2O + log_k 36.308 + delta_h -201.2 kJ + -gamma 0 0 + # Id: 7617620 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +0.5Hg2+2 + e- = Hg + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 + # Id: 3600000 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: + +2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O + log_k 43.185 + delta_h -63.59 kJ + -gamma 0 0 + # Id: 3603610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O + log_k 2.947 + delta_h 6.36 kJ + -gamma 0 0 + # Id: 2102110 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O + log_k 67.376 + delta_h -103 kJ + -gamma 0 0 + # Id: 2112120 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: + +2H2O = O2 + 4H+ + 4e- +# Adjusted for equation to aqueous species + log_k -85.9951 + -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 + +2 H+ + 2 e- = H2 + log_k -3.15 + delta_h -1.759 kcal + +NO3- + 2 H+ + 2 e- = NO2- + H2O + log_k 28.570 + delta_h -43.760 kcal + -gamma 3.0000 0.0000 + +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5000 0.0000 + +Mn+2 + 4H2O = MnO4- + 8H+ + 5e- + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 + # Id: 4700020 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 + # Id: 4700021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S-2 + H+ + log_k -17.3 + delta_h 49.4 kJ + -gamma 5 0 + # Id: 3307301 + # log K source: LMa1987 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +HSe- = Se-2 + H+ + log_k -15 + delta_h 48.116 kJ + -gamma 0 0 + # Id: 3307601 + # log K source: SCD3.02 (1968 DKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ = Tl+3 + 3H2O + log_k 3.291 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +0.5Hg2+2 + e- = Hg + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 + # Id: 3600000 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + 2H+ = Hg+2 + 2H2O + log_k 6.194 + delta_h -39.72 kJ + -gamma 0 0 + # Id: 3613300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ = Cr+3 + 2H2O + log_k 9.5688 + delta_h -129.62 kJ + -gamma 0 0 + # Id: 2113300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.10 20.0 +H2O = OH- + H+ + log_k -13.997 + delta_h 55.81 kJ + -gamma 3.5 0 + # Id: 3300020 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ = Sn+2 + 2H2O + log_k 7.094 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + H+ = SnOH+ + H2O + log_k 3.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + H2O = Sn(OH)3- + H+ + log_k -9.497 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Sn(OH)2 + 2H+ = Sn2(OH)2+2 + 2H2O + log_k 9.394 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +3Sn(OH)2 + 2H+ = Sn3(OH)4+2 + 2H2O + log_k 14.394 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903305 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 = HSnO2- + H+ + log_k -8.9347 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903306 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 + 6H+ = Sn+4 + 6H2O + log_k 21.2194 + delta_h 0 kJ + -gamma 0 0 + # Id: 7913301 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 = SnO3-2 + 3H2O + log_k -2.2099 + delta_h 0 kJ + -gamma 0 0 + # Id: 7913302 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Pb+2 + H2O = PbOH+ + H+ + log_k -7.597 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2H2O = Pb(OH)2 + 2H+ + log_k -17.094 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 3H2O = Pb(OH)3- + 3H+ + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.397 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ + log_k -23.888 + delta_h 115.24 kJ + -gamma 0 0 + # Id: 6003304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ + log_k -39.699 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003305 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +4Pb+2 + 4H2O = Pb4(OH)4+4 + 4H+ + log_k -19.988 + delta_h 88.24 kJ + -gamma 0 0 + # Id: 6003306 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H3BO3 + F- = BF(OH)3- + log_k -0.399 + delta_h 7.7404 kJ + -gamma 2.5 0 + # Id: 902700 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3BO3 + 2F- + H+ = BF2(OH)2- + H2O + log_k 7.63 + delta_h 6.8408 kJ + -gamma 2.5 0 + # Id: 902701 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O + log_k 13.22 + delta_h -20.4897 kJ + -gamma 2.5 0 + # Id: 902702 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Al+3 + H2O = AlOH+2 + H+ + log_k -4.997 + delta_h 47.81 kJ + -gamma 5.4 0 + # Id: 303300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 2H2O = Al(OH)2+ + 2H+ + log_k -10.094 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 303301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Al+3 + 3H2O = Al(OH)3 + 3H+ + log_k -16.791 + delta_h 0 kJ + -gamma 0 0 + # Id: 303303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Al+3 + 4H2O = Al(OH)4- + 4H+ + log_k -22.688 + delta_h 173.24 kJ + -gamma 4.5 0 + # Id: 303302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + H2O = TlOH + H+ + log_k -13.207 + delta_h 56.81 kJ + -gamma 0 0 + # Id: 8703300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 2H+ = TlOH+2 + 2H2O + log_k 2.694 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + H+ = Tl(OH)2+ + H2O + log_k 1.897 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + H2O = Tl(OH)4- + H+ + log_k -11.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + H2O = ZnOH+ + H+ + log_k -8.997 + delta_h 55.81 kJ + -gamma 0 0 + # Id: 9503300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2H2O = Zn(OH)2 + 2H+ + log_k -17.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 3H2O = Zn(OH)3- + 3H+ + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ + log_k -40.488 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cd+2 + H2O = CdOH+ + H+ + log_k -10.097 + delta_h 54.81 kJ + -gamma 0 0 + # Id: 1603300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2H2O = Cd(OH)2 + 2H+ + log_k -20.294 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cd+2 + 3H2O = Cd(OH)3- + 3H+ + log_k -32.505 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ + log_k -47.288 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.397 + delta_h 45.81 kJ + -gamma 0 0 + # Id: 1603304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + H+ = HgOH+ + H2O + log_k 2.797 + delta_h -18.91 kJ + -gamma 0 0 + # Id: 3613302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + H2O = Hg(OH)3- + H+ + log_k -14.897 + delta_h 0 kJ + -gamma 0 0 + # Id: 3613303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + H2O = CuOH+ + H+ + log_k -7.497 + delta_h 35.81 kJ + -gamma 4 0 + # Id: 2313300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2H2O = Cu(OH)2 + 2H+ + log_k -16.194 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 3H2O = Cu(OH)3- + 3H+ + log_k -26.879 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ + log_k -39.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + log_k -10.594 + delta_h 76.62 kJ + -gamma 0 0 + # Id: 2313304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + H2O = AgOH + H+ + log_k -11.997 + delta_h 0 kJ + -gamma 0 0 + # Id: 203300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 2H2O = Ag(OH)2- + 2H+ + log_k -24.004 + delta_h 0 kJ + -gamma 0 0 + # Id: 203301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + H2O = NiOH+ + H+ + log_k -9.897 + delta_h 51.81 kJ + -gamma 0 0 + # Id: 5403300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + 2H2O = Ni(OH)2 + 2H+ + log_k -18.994 + delta_h 0 kJ + -gamma 0 0 + # Id: 5403301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + 3H2O = Ni(OH)3- + 3H+ + log_k -29.991 + delta_h 0 kJ + -gamma 0 0 + # Id: 5403302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + H2O = CoOH+ + H+ + log_k -9.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 2H2O = Co(OH)2 + 2H+ + log_k -18.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 3H2O = Co(OH)3- + 3H+ + log_k -31.491 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 4H2O = Co(OH)4-2 + 4H+ + log_k -46.288 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Co+2 + H2O = Co2OH+3 + H+ + log_k -10.997 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +4Co+2 + 4H2O = Co4(OH)4+4 + 4H+ + log_k -30.488 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003306 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 2H2O = CoOOH- + 3H+ + log_k -32.0915 + delta_h 260.454 kJ + -gamma 0 0 + # Id: 2003305 + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: +Co+3 + H2O = CoOH+2 + H+ + log_k -1.291 + delta_h 0 kJ + -gamma 0 0 + # Id: 2013300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Fe+2 + H2O = FeOH+ + H+ + log_k -9.397 + delta_h 55.81 kJ + -gamma 5 0 + # Id: 2803300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+2 + 2H2O = Fe(OH)2 + 2H+ + log_k -20.494 + delta_h 119.62 kJ + -gamma 0 0 + # Id: 2803302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+2 + 3H2O = Fe(OH)3- + 3H+ + log_k -28.991 + delta_h 126.43 kJ + -gamma 5 0 + # Id: 2803301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + H2O = FeOH+2 + H+ + log_k -2.187 + delta_h 41.81 kJ + -gamma 5 0 + # Id: 2813300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2H2O = Fe(OH)2+ + 2H+ + log_k -4.594 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2813301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+3 + 3H2O = Fe(OH)3 + 3H+ + log_k -12.56 + delta_h 103.8 kJ + -gamma 0 0 + # Id: 2813302 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Fe+3 + 4H2O = Fe(OH)4- + 4H+ + log_k -21.588 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2813303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ + log_k -2.854 + delta_h 57.62 kJ + -gamma 0 0 + # Id: 2813304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ + log_k -6.288 + delta_h 65.24 kJ + -gamma 0 0 + # Id: 2813305 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Mn+2 + H2O = MnOH+ + H+ + log_k -10.597 + delta_h 55.81 kJ + -gamma 5 0 + # Id: 4703300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Mn+2 + 3H2O = Mn(OH)3- + 3H+ + log_k -34.8 + delta_h 0 kJ + -gamma 5 0 + # Id: 4703301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Mn+2 + 4H2O = Mn(OH)4-2 + 4H+ + log_k -48.288 + delta_h 0 kJ + -gamma 5 0 + # Id: 4703302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + 4H2O = MnO4- + 8H+ + 5e- + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 + # Id: 4700020 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 + # Id: 4700021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cr(OH)2+ + H+ = Cr(OH)+2 + H2O + log_k 5.9118 + delta_h -77.91 kJ + -gamma 0 0 + # Id: 2113301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + H2O = Cr(OH)3 + H+ + log_k -8.4222 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113302 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+ + log_k -17.8192 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113303 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ = CrO2- + 2H+ + log_k -17.7456 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +V+2 + H2O = VOH+ + H+ + log_k -6.487 + delta_h 59.81 kJ + -gamma 0 0 + # Id: 9003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +V+3 + H2O = VOH+2 + H+ + log_k -2.297 + delta_h 43.81 kJ + -gamma 0 0 + # Id: 9013300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +V+3 + 2H2O = V(OH)2+ + 2H+ + log_k -6.274 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +V+3 + 3H2O = V(OH)3 + 3H+ + log_k -3.0843 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013302 + # log K source: SCD3.02 (1978 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +2V+3 + 2H2O = V2(OH)2+4 + 2H+ + log_k -3.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013304 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2V+3 + 3H2O = V2(OH)3+3 + 3H+ + log_k -10.1191 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +VO+2 + 2H2O = V(OH)3+ + H+ + log_k -5.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 9023300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2VO+2 + 2H2O = H2V2O4+2 + 2H+ + log_k -6.694 + delta_h 53.62 kJ + -gamma 0 0 + # Id: 9023301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +U+4 + H2O = UOH+3 + H+ + log_k -0.597 + delta_h 47.81 kJ + -gamma 0 0 + # Id: 8913300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +U+4 + 2H2O = U(OH)2+2 + 2H+ + log_k -2.27 + delta_h 74.1823 kJ + -gamma 0 0 + # Id: 8913301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 3H2O = U(OH)3+ + 3H+ + log_k -4.935 + delta_h 94.7467 kJ + -gamma 0 0 + # Id: 8913302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 4H2O = U(OH)4 + 4H+ + log_k -8.498 + delta_h 103.596 kJ + -gamma 0 0 + # Id: 8913303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 5H2O = U(OH)5- + 5H+ + log_k -13.12 + delta_h 115.374 kJ + -gamma 0 0 + # Id: 8913304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +6U+4 + 15H2O = U6(OH)15+9 + 15H+ + log_k -17.155 + delta_h 0 kJ + -gamma 0 0 + # Id: 8913305 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +UO2+2 + H2O = UO2OH+ + H+ + log_k -5.897 + delta_h 47.81 kJ + -gamma 0 0 + # Id: 8933300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ + log_k -5.574 + delta_h 41.82 kJ + -gamma 0 0 + # Id: 8933301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ + log_k -15.585 + delta_h 108.05 kJ + -gamma 0 0 + # Id: 8933302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + H2O = BeOH+ + H+ + log_k -5.397 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Be+2 + 2H2O = Be(OH)2 + 2H+ + log_k -13.594 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Be+2 + 3H2O = Be(OH)3- + 3H+ + log_k -23.191 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Be+2 + 4H2O = Be(OH)4-2 + 4H+ + log_k -37.388 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Be+2 + H2O = Be2OH+3 + H+ + log_k -3.177 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103305 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +3Be+2 + 3H2O = Be3(OH)3+3 + 3H+ + log_k -8.8076 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103306 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Mg+2 + H2O = MgOH+ + H+ + log_k -11.397 + delta_h 67.81 kJ + -gamma 6.5 0 + # Id: 4603300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + H2O = CaOH+ + H+ + log_k -12.697 + delta_h 64.11 kJ + -gamma 6 0 + # Id: 1503300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + H2O = SrOH+ + H+ + log_k -13.177 + delta_h 60.81 kJ + -gamma 5 0 + # Id: 8003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ba+2 + H2O = BaOH+ + H+ + log_k -13.357 + delta_h 60.81 kJ + -gamma 5 0 + # Id: 1003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +H+ + F- = HF + log_k 3.17 + delta_h 13.3 kJ + -gamma 0 0 + # Id: 3302700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +H+ + 2F- = HF2- + log_k 3.75 + delta_h 17.4 kJ + -gamma 3.5 0 + # Id: 3302701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2F- + 2H+ = H2F2 + log_k 6.768 + delta_h 0 kJ + -gamma 0 0 + # Id: 3302702 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sb(OH)3 + F- + H+ = SbOF + 2H2O + log_k 6.1864 + delta_h 0 kJ + -gamma 0 0 + # Id: 7402700 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O + log_k 6.1937 + delta_h 0 kJ + -gamma 0 0 + # Id: 7402702 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O + log_k 30.18 + delta_h -68 kJ + -gamma 5 0 + # Id: 7702700 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + F- = SnF+ + 2H2O + log_k 11.582 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902701 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)2 + 2H+ + 2F- = SnF2 + 2H2O + log_k 14.386 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902702 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)2 + 2H+ + 3F- = SnF3- + 2H2O + log_k 17.206 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902703 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)6-2 + 6H+ + 6F- = SnF6-2 + 6H2O + log_k 33.5844 + delta_h 0 kJ + -gamma 0 0 + # Id: 7912701 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Pb+2 + F- = PbF+ + log_k 1.848 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Pb+2 + 2F- = PbF2 + log_k 3.142 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Pb+2 + 3F- = PbF3- + log_k 3.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002702 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 4F- = PbF4-2 + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002703 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +H3BO3 + 3H+ + 4F- = BF4- + 3H2O + log_k 19.912 + delta_h -18.67 kJ + -gamma 2.5 0 + # Id: 902703 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 1.00 25.0 +Al+3 + F- = AlF+2 + log_k 7 + delta_h 4.6 kJ + -gamma 5.4 0 + # Id: 302700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 2F- = AlF2+ + log_k 12.6 + delta_h 8.3 kJ + -gamma 5.4 0 + # Id: 302701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 3F- = AlF3 + log_k 16.7 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 302702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 4F- = AlF4- + log_k 19.4 + delta_h 8.7 kJ + -gamma 4.5 0 + # Id: 302703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + F- = TlF + log_k 0.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 8702700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + F- = ZnF+ + log_k 1.3 + delta_h 11 kJ + -gamma 0 0 + # Id: 9502700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + F- = CdF+ + log_k 1.2 + delta_h 5 kJ + -gamma 0 0 + # Id: 1602700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2F- = CdF2 + log_k 1.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 1602701 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2H+ + F- = HgF+ + 2H2O + log_k 7.763 + delta_h -35.72 kJ + -gamma 0 0 + # Id: 3612701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Cu+2 + F- = CuF+ + log_k 1.8 + delta_h 13 kJ + -gamma 0 0 + # Id: 2312700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + F- = AgF + log_k 0.4 + delta_h 12 kJ + -gamma 0 0 + # Id: 202700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + F- = NiF+ + log_k 1.4 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 5402700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Co+2 + F- = CoF+ + log_k 1.5 + delta_h 9.2 kJ + -gamma 0 0 + # Id: 2002700 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Fe+3 + F- = FeF+2 + log_k 6.04 + delta_h 10 kJ + -gamma 5 0 + # Id: 2812700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2F- = FeF2+ + log_k 10.4675 + delta_h 17 kJ + -gamma 5 0 + # Id: 2812701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Fe+3 + 3F- = FeF3 + log_k 13.617 + delta_h 29 kJ + -gamma 0 0 + # Id: 2812702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Mn+2 + F- = MnF+ + log_k 1.6 + delta_h 11 kJ + -gamma 5 0 + # Id: 4702700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + F- = CrF+2 + 2H2O + log_k 14.7688 + delta_h -70.2452 kJ + -gamma 0 0 + # Id: 2112700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +VO+2 + F- = VOF+ + log_k 3.778 + delta_h 7.9 kJ + -gamma 0 0 + # Id: 9022700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO+2 + 2F- = VOF2 + log_k 6.352 + delta_h 14 kJ + -gamma 0 0 + # Id: 9022701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO+2 + 3F- = VOF3- + log_k 7.902 + delta_h 20 kJ + -gamma 0 0 + # Id: 9022702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO+2 + 4F- = VOF4-2 + log_k 8.508 + delta_h 26 kJ + -gamma 0 0 + # Id: 9022703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO2+ + F- = VO2F + log_k 3.244 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +VO2+ + 2F- = VO2F2- + log_k 5.804 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +VO2+ + 3F- = VO2F3-2 + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032702 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +VO2+ + 4F- = VO2F4-3 + log_k 6.592 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032703 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +U+4 + F- = UF+3 + log_k 9.3 + delta_h 21.1292 kJ + -gamma 0 0 + # Id: 8912700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +U+4 + 2F- = UF2+2 + log_k 16.4 + delta_h 30.1248 kJ + -gamma 0 0 + # Id: 8912701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +U+4 + 3F- = UF3+ + log_k 21.6 + delta_h 29.9156 kJ + -gamma 0 0 + # Id: 8912702 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +U+4 + 4F- = UF4 + log_k 23.64 + delta_h 19.2464 kJ + -gamma 0 0 + # Id: 8912703 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 5F- = UF5- + log_k 25.238 + delta_h 20.2924 kJ + -gamma 0 0 + # Id: 8912704 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 6F- = UF6-2 + log_k 27.718 + delta_h 13.8072 kJ + -gamma 0 0 + # Id: 8912705 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + F- = UO2F+ + log_k 5.14 + delta_h 1 kJ + -gamma 0 0 + # Id: 8932700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2F- = UO2F2 + log_k 8.6 + delta_h 2 kJ + -gamma 0 0 + # Id: 8932701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 3F- = UO2F3- + log_k 11 + delta_h 2 kJ + -gamma 0 0 + # Id: 8932702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 4F- = UO2F4-2 + log_k 11.9 + delta_h 0.4 kJ + -gamma 0 0 + # Id: 8932703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + F- = BeF+ + log_k 5.249 + delta_h 0 kJ + -gamma 0 0 + # Id: 1102701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Be+2 + 2F- = BeF2 + log_k 9.1285 + delta_h -4 kJ + -gamma 0 0 + # Id: 1102702 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Be+2 + 3F- = BeF3- + log_k 11.9085 + delta_h -8 kJ + -gamma 0 0 + # Id: 1102703 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Mg+2 + F- = MgF+ + log_k 2.05 + delta_h 13 kJ + -gamma 4.5 0 + # Id: 4602700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + F- = CaF+ + log_k 1.038 + delta_h 14 kJ + -gamma 5 0 + # Id: 1502700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Sr+2 + F- = SrF+ + log_k 0.548 + delta_h 16 kJ + -gamma 0 0 + # Id: 8002701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +Na+ + F- = NaF + log_k -0.2 + delta_h 12 kJ + -gamma 0 0 + # Id: 5002700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + Cl- = SnCl+ + 2H2O + log_k 8.734 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 2Cl- = SnCl2 + 2H2O + log_k 9.524 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 3Cl- = SnCl3- + 2H2O + log_k 8.3505 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901803 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 +Pb+2 + Cl- = PbCl+ + log_k 1.55 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 6001800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2Cl- = PbCl2 + log_k 2.2 + delta_h 12 kJ + -gamma 0 0 + # Id: 6001801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 3Cl- = PbCl3- + log_k 1.8 + delta_h 4 kJ + -gamma 0 0 + # Id: 6001802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 4Cl- = PbCl4-2 + log_k 1.46 + delta_h 14.7695 kJ + -gamma 0 0 + # Id: 6001803 + # log K source: SCD3.02 (1984 SEa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl+ + Cl- = TlCl + log_k 0.51 + delta_h -6.2 kJ + -gamma 0 0 + # Id: 8701800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + 2Cl- = TlCl2- + log_k 0.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 8701801 + # log K source: SCD3.02 (1992 RAb) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + Cl- = TlCl+2 + 3H2O + log_k 11.011 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + 2Cl- = TlCl2+ + 3H2O + log_k 16.771 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + 3Cl- = TlCl3 + 3H2O + log_k 19.791 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + 4Cl- = TlCl4- + 3H2O + log_k 21.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711803 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O + log_k 10.629 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + Cl- = ZnCl+ + log_k 0.4 + delta_h 5.4 kJ + -gamma 4 0 + # Id: 9501800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2Cl- = ZnCl2 + log_k 0.6 + delta_h 37 kJ + -gamma 0 0 + # Id: 9501801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 3Cl- = ZnCl3- + log_k 0.5 + delta_h 39.999 kJ + -gamma 4 0 + # Id: 9501802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 4Cl- = ZnCl4-2 + log_k 0.199 + delta_h 45.8566 kJ + -gamma 5 0 + # Id: 9501803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + H2O + Cl- = ZnOHCl + H+ + log_k -7.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + Cl- = CdCl+ + log_k 1.98 + delta_h 1 kJ + -gamma 0 0 + # Id: 1601800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Cl- = CdCl2 + log_k 2.6 + delta_h 3 kJ + -gamma 0 0 + # Id: 1601801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 3Cl- = CdCl3- + log_k 2.4 + delta_h 10 kJ + -gamma 0 0 + # Id: 1601802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + H2O + Cl- = CdOHCl + H+ + log_k -7.404 + delta_h 18.2213 kJ + -gamma 0 0 + # Id: 1601803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2H+ + Cl- = HgCl+ + 2H2O + log_k 13.494 + delta_h -62.72 kJ + -gamma 0 0 + # Id: 3611800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 2Cl- = HgCl2 + 2H2O + log_k 20.194 + delta_h -92.42 kJ + -gamma 0 0 + # Id: 3611801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 3Cl- = HgCl3- + 2H2O + log_k 21.194 + delta_h -94.02 kJ + -gamma 0 0 + # Id: 3611802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 4Cl- = HgCl4-2 + 2H2O + log_k 21.794 + delta_h -100.72 kJ + -gamma 0 0 + # Id: 3611803 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O + log_k 25.532 + delta_h -135.3 kJ + -gamma 0 0 + # Id: 3611804 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + H+ + Cl- = HgClOH + H2O + log_k 10.444 + delta_h -42.72 kJ + -gamma 0 0 + # Id: 3611805 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Cu+2 + Cl- = CuCl+ + log_k 0.2 + delta_h 8.3 kJ + -gamma 4 0 + # Id: 2311800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2Cl- = CuCl2 + log_k -0.26 + delta_h 44.183 kJ + -gamma 0 0 + # Id: 2311801 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 3Cl- = CuCl3- + log_k -2.29 + delta_h 57.279 kJ + -gamma 4 0 + # Id: 2311802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+2 + 4Cl- = CuCl4-2 + log_k -4.59 + delta_h 32.5515 kJ + -gamma 5 0 + # Id: 2311803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+ + 2Cl- = CuCl2- + log_k 5.42 + delta_h -1.7573 kJ + -gamma 4 0 + # Id: 2301800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+ + 3Cl- = CuCl3-2 + log_k 4.75 + delta_h 1.0878 kJ + -gamma 5 0 + # Id: 2301801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+ + Cl- = CuCl + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2301802 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + Cl- = AgCl + log_k 3.31 + delta_h -12 kJ + -gamma 0 0 + # Id: 201800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Cl- = AgCl2- + log_k 5.25 + delta_h -16 kJ + -gamma 0 0 + # Id: 201801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + 3Cl- = AgCl3-2 + log_k 5.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 201802 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 4Cl- = AgCl4-3 + log_k 5.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 201803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ni+2 + Cl- = NiCl+ + log_k 0.408 + delta_h 2 kJ + -gamma 0 0 + # Id: 5401800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Ni+2 + 2Cl- = NiCl2 + log_k -1.89 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401801 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + Cl- = CoCl+ + log_k 0.539 + delta_h 2 kJ + -gamma 0 0 + # Id: 2001800 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Co+3 + Cl- = CoCl+2 + log_k 2.3085 + delta_h 16 kJ + -gamma 0 0 + # Id: 2011800 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Fe+3 + Cl- = FeCl+2 + log_k 1.48 + delta_h 23 kJ + -gamma 5 0 + # Id: 2811800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2Cl- = FeCl2+ + log_k 2.13 + delta_h 0 kJ + -gamma 5 0 + # Id: 2811801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+3 + 3Cl- = FeCl3 + log_k 1.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 2811802 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + Cl- = MnCl+ + log_k 0.1 + delta_h 0 kJ + -gamma 5 0 + # Id: 4701800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 20.0 +Mn+2 + 2Cl- = MnCl2 + log_k 0.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 4701801 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + 3Cl- = MnCl3- + log_k -0.31 + delta_h 0 kJ + -gamma 5 0 + # Id: 4701802 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + Cl- = CrCl+2 + 2H2O + log_k 9.6808 + delta_h -103.62 kJ + -gamma 0 0 + # Id: 2111800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O + log_k 8.658 + delta_h -39.2208 kJ + -gamma 0 0 + # Id: 2111801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O + log_k 2.9627 + delta_h 0 kJ + -gamma 0 0 + # Id: 2111802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO+2 + Cl- = VOCl+ + log_k 0.448 + delta_h 0 kJ + -gamma 0 0 + # Id: 9021800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +U+4 + Cl- = UCl+3 + log_k 1.7 + delta_h -20 kJ + -gamma 0 0 + # Id: 8911800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + Cl- = UO2Cl+ + log_k 0.21 + delta_h 16 kJ + -gamma 0 0 + # Id: 8931800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + Cl- = BeCl+ + log_k 0.2009 + delta_h 0 kJ + -gamma 5 0 + # Id: 1101801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 20.0 +Sn(OH)2 + 2H+ + Br- = SnBr+ + 2H2O + log_k 8.254 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 2Br- = SnBr2 + 2H2O + log_k 8.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901302 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 3Br- = SnBr3- + 2H2O + log_k 7.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901303 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 3.00 25.0 +Pb+2 + Br- = PbBr+ + log_k 1.7 + delta_h 8 kJ + -gamma 0 0 + # Id: 6001300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2Br- = PbBr2 + log_k 2.6 + delta_h -4 kJ + -gamma 0 0 + # Id: 6001301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + Br- = TlBr + log_k 0.91 + delta_h -12 kJ + -gamma 0 0 + # Id: 8701300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + 2Br- = TlBr2- + log_k -0.384 + delta_h 12.36 kJ + -gamma 0 0 + # Id: 8701301 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 4.00 25.0 +Tl+ + Br- + Cl- = TlBrCl- + log_k 0.8165 + delta_h 0 kJ + -gamma 0 0 + # Id: 8701302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl+ + I- + Br- = TlIBr- + log_k 2.185 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 3H+ + Br- = TlBr+2 + 3H2O + log_k 12.803 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Tl(OH)3 + 3H+ + 2Br- = TlBr2+ + 3H2O + log_k 20.711 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O + log_k 27.0244 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O + log_k 31.1533 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + Br- = ZnBr+ + log_k -0.07 + delta_h 1 kJ + -gamma 0 0 + # Id: 9501300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2Br- = ZnBr2 + log_k -0.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + Br- = CdBr+ + log_k 2.15 + delta_h -3 kJ + -gamma 0 0 + # Id: 1601300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Br- = CdBr2 + log_k 3 + delta_h -3 kJ + -gamma 0 0 + # Id: 1601301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + Br- = HgBr+ + 2H2O + log_k 15.803 + delta_h -81.92 kJ + -gamma 0 0 + # Id: 3611301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 2Br- = HgBr2 + 2H2O + log_k 24.2725 + delta_h -127.12 kJ + -gamma 0 0 + # Id: 3611302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O + log_k 26.7025 + delta_h -138.82 kJ + -gamma 0 0 + # Id: 3611303 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O + log_k 27.933 + delta_h -153.72 kJ + -gamma 0 0 + # Id: 3611304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O + log_k 22.1811 + delta_h -113.77 kJ + -gamma 0 0 + # Id: 3611305 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O + log_k 27.3133 + delta_h -151.27 kJ + -gamma 0 0 + # Id: 3611306 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O + log_k 34.2135 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611307 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O + log_k 32.3994 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611308 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O + log_k 30.1528 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611309 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + H+ + Br- = HgBrOH + H2O + log_k 12.433 + delta_h 0 kJ + -gamma 0 0 + # Id: 3613301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Ag+ + Br- = AgBr + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 201300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Br- = AgBr2- + log_k 7.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 201301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 3Br- = AgBr3-2 + log_k 8.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 201302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + Br- = NiBr+ + log_k 0.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O + log_k 7.5519 + delta_h -46.9068 kJ + -gamma 0 0 + # Id: 2111300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Be+2 + Br- = BeBr+ + log_k 0.1009 + delta_h 0 kJ + -gamma 5 0 + # Id: 1101301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 20.0 +Pb+2 + I- = PbI+ + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2I- = PbI2 + log_k 3.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl+ + I- = TlI + log_k 1.4279 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl+ + 2I- = TlI2- + log_k 1.8588 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O + log_k 34.7596 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + I- = ZnI+ + log_k -2.0427 + delta_h -4 kJ + -gamma 0 0 + # Id: 9503800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 3.00 25.0 +Zn+2 + 2I- = ZnI2 + log_k -1.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + I- = CdI+ + log_k 2.28 + delta_h -9.6 kJ + -gamma 0 0 + # Id: 1603800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2I- = CdI2 + log_k 3.92 + delta_h -12 kJ + -gamma 0 0 + # Id: 1603801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + I- = HgI+ + 2H2O + log_k 19.603 + delta_h -111.22 kJ + -gamma 0 0 + # Id: 3613801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 2I- = HgI2 + 2H2O + log_k 30.8225 + delta_h -182.72 kJ + -gamma 0 0 + # Id: 3613802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 3I- = HgI3- + 2H2O + log_k 34.6025 + delta_h -194.22 kJ + -gamma 0 0 + # Id: 3613803 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 4I- = HgI4-2 + 2H2O + log_k 36.533 + delta_h -220.72 kJ + -gamma 0 0 + # Id: 3613804 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Ag+ + I- = AgI + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 203800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 +Ag+ + 2I- = AgI2- + log_k 11.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 203801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 +Ag+ + 3I- = AgI3-2 + log_k 12.6 + delta_h -122 kJ + -gamma 0 0 + # Id: 203802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + 4I- = AgI4-3 + log_k 14.229 + delta_h 0 kJ + -gamma 0 0 + # Id: 203803 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 +Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O + log_k 4.8289 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H+ + HS- = H2S + log_k 7.02 + delta_h -22 kJ + -gamma 0 0 + # Id: 3307300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2HS- = Pb(HS)2 + log_k 15.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Pb+2 + 3HS- = Pb(HS)3- + log_k 16.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl+ + HS- = TlHS + log_k 2.474 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +2Tl+ + HS- = Tl2HS+ + log_k 5.974 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+ + log_k 1.0044 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+ + log_k -11.0681 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 2HS- = Zn(HS)2 + log_k 12.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507300 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 3HS- = Zn(HS)3- + log_k 16.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 3HS- = ZnS(HS)2-2 + H+ + log_k 6.12 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507302 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2HS- + 2HS- = Zn(HS)4-2 + log_k 14.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507303 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2HS- = ZnS(HS)- + H+ + log_k 6.81 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507304 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cd+2 + HS- = CdHS+ + log_k 8.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + 2HS- = Cd(HS)2 + log_k 15.212 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + 3HS- = Cd(HS)3- + log_k 17.112 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + 4HS- = Cd(HS)4-2 + log_k 19.308 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Hg(OH)2 + 2HS- = HgS2-2 + 2H2O + log_k 29.414 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Hg(OH)2 + 2H+ + 2HS- = Hg(HS)2 + 2H2O + log_k 44.516 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Hg(OH)2 + H+ + 2HS- = HgHS2- + 2H2O + log_k 38.122 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Cu+2 + 3HS- = Cu(HS)3- + log_k 25.899 + delta_h 0 kJ + -gamma 0 0 + # Id: 2317300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + HS- = AgHS + log_k 13.8145 + delta_h 0 kJ + -gamma 0 0 + # Id: 207300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Ag+ + 2HS- = Ag(HS)2- + log_k 17.9145 + delta_h 0 kJ + -gamma 0 0 + # Id: 207301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Fe+2 + 2HS- = Fe(HS)2 + log_k 8.95 + delta_h 0 kJ + -gamma 0 0 + # Id: 2807300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Fe+2 + 3HS- = Fe(HS)3- + log_k 10.987 + delta_h 0 kJ + -gamma 0 0 + # Id: 2807301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +HS- = S2-2 + H+ + log_k -11.7828 + delta_h 46.4 kJ + -gamma 0 0 + -no_check + # Id: 7317300 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S3-2 + H+ + log_k -10.7667 + delta_h 42.2 kJ + -gamma 0 0 + -no_check + # Id: 7317301 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S4-2 + H+ + log_k -9.9608 + delta_h 39.3 kJ + -gamma 0 0 + -no_check + # Id: 7317302 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S5-2 + H+ + log_k -9.3651 + delta_h 37.6 kJ + -gamma 0 0 + -no_check + # Id: 7317303 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S6-2 + H+ + log_k -9.881 + delta_h 0 kJ + -gamma 0 0 + -no_check + # Id: 7317304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O + log_k 49.3886 + delta_h -321.78 kJ + -gamma 0 0 + # Id: 7407300 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cu+ + 2HS- = Cu(S4)2-3 + 2H+ + log_k 3.39 + delta_h 0 kJ + -gamma 23 0 + -no_check + # Id: 2307300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+ + 2HS- = CuS4S5-3 + 2H+ + log_k 2.66 + delta_h 0 kJ + -gamma 25 0 + -no_check + # Id: 2307301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2HS- = Ag(S4)2-3 + 2H+ + log_k 0.991 + delta_h 0 kJ + -gamma 22 0 + -no_check + # Id: 207302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2HS- = AgS4S5-3 + 2H+ + log_k 0.68 + delta_h 0 kJ + -gamma 24 0 + -no_check + # Id: 207303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2HS- = Ag(HS)S4-2 + H+ + log_k 10.431 + delta_h 0 kJ + -gamma 15 0 + -no_check + # Id: 207304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H+ + SO4-2 = HSO4- + log_k 1.99 + delta_h 22 kJ + -gamma 4.5 0 + # Id: 3307320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +NH4+ + SO4-2 = NH4SO4- + log_k 1.03 + delta_h 0 kJ + -gamma 5 0 + # Id: 4907320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + SO4-2 = PbSO4 + log_k 2.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2SO4-2 = Pb(SO4)2-2 + log_k 3.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007321 + # log K source: SCD3.02 (1960 RKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Al+3 + SO4-2 = AlSO4+ + log_k 3.89 + delta_h 28 kJ + -gamma 4.5 0 + # Id: 307320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 2SO4-2 = Al(SO4)2- + log_k 4.92 + delta_h 11.9 kJ + -gamma 4.5 0 + # Id: 307321 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Tl+ + SO4-2 = TlSO4- + log_k 1.37 + delta_h -0.8 kJ + -gamma 0 0 + # Id: 8707320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + SO4-2 = ZnSO4 + log_k 2.34 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 9507320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2SO4-2 = Zn(SO4)2-2 + log_k 3.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507321 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + SO4-2 = CdSO4 + log_k 2.37 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 1607320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2SO4-2 = Cd(SO4)2-2 + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607321 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2H+ + SO4-2 = HgSO4 + 2H2O + log_k 8.612 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Cu+2 + SO4-2 = CuSO4 + log_k 2.36 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 2317320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + SO4-2 = AgSO4- + log_k 1.3 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 207320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + SO4-2 = NiSO4 + log_k 2.3 + delta_h 5.8 kJ + -gamma 0 0 + # Id: 5407320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + 2SO4-2 = Ni(SO4)2-2 + log_k 0.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 5407321 + # log K source: SCD3.02 (1978 BLa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + SO4-2 = CoSO4 + log_k 2.3 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 2007320 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Fe+2 + SO4-2 = FeSO4 + log_k 2.39 + delta_h 8 kJ + -gamma 0 0 + # Id: 2807320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + SO4-2 = FeSO4+ + log_k 4.05 + delta_h 25 kJ + -gamma 5 0 + # Id: 2817320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2SO4-2 = Fe(SO4)2- + log_k 5.38 + delta_h 19.2 kJ + -gamma 0 0 + # Id: 2817321 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Mn+2 + SO4-2 = MnSO4 + log_k 2.25 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 4707320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + SO4-2 = CrSO4+ + 2H2O + log_k 12.9371 + delta_h -98.62 kJ + -gamma 0 0 + # Id: 2117320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 50.0 +Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O + log_k 8.2871 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117321 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O + log_k 16.155 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117323 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O + log_k 17.9288 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117324 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + SO4-2 = USO4+2 + log_k 6.6 + delta_h 8 kJ + -gamma 0 0 + # Id: 8917320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +U+4 + 2SO4-2 = U(SO4)2 + log_k 10.5 + delta_h 33 kJ + -gamma 0 0 + # Id: 8917321 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + SO4-2 = UO2SO4 + log_k 3.18 + delta_h 20 kJ + -gamma 0 0 + # Id: 8937320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2SO4-2 = UO2(SO4)2-2 + log_k 4.3 + delta_h 38 kJ + -gamma 0 0 + # Id: 8937321 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +V+3 + SO4-2 = VSO4+ + log_k 2.674 + delta_h 0 kJ + -gamma 0 0 + # Id: 9017320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +VO+2 + SO4-2 = VOSO4 + log_k 2.44 + delta_h 17 kJ + -gamma 0 0 + # Id: 9027320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +VO2+ + SO4-2 = VO2SO4- + log_k 1.378 + delta_h 0 kJ + -gamma 0 0 + # Id: 9037320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Be+2 + SO4-2 = BeSO4 + log_k 2.19 + delta_h 29 kJ + -gamma 0 0 + # Id: 1107321 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Be+2 + 2SO4-2 = Be(SO4)2-2 + log_k 2.596 + delta_h 0 kJ + -gamma 0 0 + # Id: 1107322 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Mg+2 + SO4-2 = MgSO4 + log_k 2.26 + delta_h 5.8 kJ + -gamma 0 0 + # Id: 4607320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + SO4-2 = CaSO4 + log_k 2.36 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 1507320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + SO4-2 = SrSO4 + log_k 2.3 + delta_h 8 kJ + -gamma 0 0 + # Id: 8007321 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Li+ + SO4-2 = LiSO4- + log_k 0.64 + delta_h 0 kJ + -gamma 5 0 + # Id: 4407320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Na+ + SO4-2 = NaSO4- + log_k 0.73 + delta_h 1 kJ + -gamma 5.4 0 + # Id: 5007320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +K+ + SO4-2 = KSO4- + log_k 0.85 + delta_h 4.1 kJ + -gamma 5.4 0 + # Id: 4107320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +HSe- + H+ = H2Se + log_k 3.89 + delta_h 3.3 kJ + -gamma 0 0 + # Id: 3307600 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +2Ag+ + HSe- = Ag2Se + H+ + log_k 34.911 + delta_h 0 kJ + -gamma 0 0 + # Id: 207600 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Ag+ + H2O + 2HSe- = AgOH(Se)2-4 + 3H+ + log_k -20.509 + delta_h 0 kJ + -gamma 0 0 + # Id: 207601 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Mn+2 + HSe- = MnSe + H+ + log_k -5.385 + delta_h 0 kJ + -gamma 0 0 + # Id: 4707600 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +HSeO3- = SeO3-2 + H+ + log_k -8.4 + delta_h 5.02 kJ + -gamma 0 0 + # Id: 3307611 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +HSeO3- + H+ = H2SeO3 + log_k 2.63 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 3307610 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2HSeO3- = Cd(SeO3)2-2 + 2H+ + log_k -10.884 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607610 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Ag+ + HSeO3- = AgSeO3- + H+ + log_k -5.592 + delta_h 0 kJ + -gamma 0 0 + # Id: 207610 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Ag+ + 2HSeO3- = Ag(SeO3)2-3 + 2H+ + log_k -13.04 + delta_h 0 kJ + -gamma 0 0 + # Id: 207611 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Fe+3 + HSeO3- = FeHSeO3+2 + log_k 3.422 + delta_h 25 kJ + -gamma 0 0 + # Id: 2817610 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +SeO4-2 + H+ = HSeO4- + log_k 1.7 + delta_h 23 kJ + -gamma 0 0 + # Id: 3307620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Zn+2 + SeO4-2 = ZnSeO4 + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507620 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2SeO4-2 = Zn(SeO4)2-2 + log_k 2.196 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507621 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + SeO4-2 = CdSeO4 + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607620 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + SeO4-2 = NiSeO4 + log_k 2.67 + delta_h 14 kJ + -gamma 0 0 + # Id: 5407620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + SeO4-2 = CoSeO4 + log_k 2.7 + delta_h 12 kJ + -gamma 0 0 + # Id: 2007621 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mn+2 + SeO4-2 = MnSeO4 + log_k 2.43 + delta_h 14 kJ + -gamma 0 0 + # Id: 4707620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +NH4+ = NH3 + H+ + log_k -9.244 + delta_h -52 kJ + -gamma 0 0 + # Id: 3304900 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + NH4+ = AgNH3+ + H+ + log_k -5.934 + delta_h -72 kJ + -gamma 0 0 + # Id: 204901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2NH4+ = Ag(NH3)2+ + 2H+ + log_k -11.268 + delta_h -160 kJ + -gamma 0 0 + # Id: 204902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2H2O + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614900 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 22.0 +Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O + log_k 5.506 + delta_h -246.72 kJ + -gamma 0 0 + # Id: 3614901 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + 2H2O + H+ + log_k -3.138 + delta_h -312.72 kJ + -gamma 0 0 + # Id: 3614902 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 2.00 25.0 +Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H2O + 2H+ + log_k -11.482 + delta_h -379.72 kJ + -gamma 0 0 + # Id: 3614903 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.10 25.0 +Cu+2 + NH4+ = CuNH3+2 + H+ + log_k -5.234 + delta_h -72 kJ + -gamma 0 0 + # Id: 2314901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + NH4+ = NiNH3+2 + H+ + log_k -6.514 + delta_h -67 kJ + -gamma 0 0 + # Id: 5404901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Ni+2 + 2NH4+ = Ni(NH3)2+2 + 2H+ + log_k -13.598 + delta_h -111.6 kJ + -gamma 0 0 + # Id: 5404902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + NH4+ = Co(NH3)+2 + H+ + log_k -7.164 + delta_h -65 kJ + -gamma 0 0 + # Id: 2004900 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 2NH4+ = Co(NH3)2+2 + 2H+ + log_k -14.778 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 +Co+2 + 3NH4+ = Co(NH3)3+2 + 3H+ + log_k -22.922 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004902 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 +Co+2 + 4NH4+ = Co(NH3)4+2 + 4H+ + log_k -31.446 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004903 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 30.0 +Co+2 + 5NH4+ = Co(NH3)5+2 + 5H+ + log_k -40.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004904 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 30.0 +Co+3 + 6NH4+ + H2O = Co(NH3)6OH+2 + 7H+ + log_k -43.7148 + delta_h 0 kJ + -gamma 0 0 + # Id: 2014901 + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: +Co+3 + 5NH4+ + Cl- = Co(NH3)5Cl+2 + 5H+ + log_k -17.9584 + delta_h 113.38 kJ + -gamma 0 0 + # Id: 2014902 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + Cl- = Co(NH3)6Cl+2 + 6H+ + log_k -33.9179 + delta_h 104.34 kJ + -gamma 0 0 + # Id: 2014903 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + Br- = Co(NH3)6Br+2 + 6H+ + log_k -33.8884 + delta_h 110.57 kJ + -gamma 0 0 + # Id: 2014904 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + I- = Co(NH3)6I+2 + 6H+ + log_k -33.4808 + delta_h 115.44 kJ + -gamma 0 0 + # Id: 2014905 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + SO4-2 = Co(NH3)6SO4+ + 6H+ + log_k -28.9926 + delta_h 124.5 kJ + -gamma 0 0 + # Id: 2014906 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 2H2O + 4H+ + log_k -32.8952 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114900 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 4.50 25.0 +Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O + log_k -30.2759 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114901 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+ + log_k -31.7932 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114904 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O + log_k -31.887 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114905 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O + log_k -32.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114906 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +#Cr(OH)2+ + 4NH4+ = cis+ + 4H+ +# log_k -29.8574 +# delta_h 0 kJ +# -gamma 0 0 +# # Id: 4902113 +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: +#Cr(OH)2+ + 4NH4+ = trans+ + 4H+ +# log_k -30.5537 +# delta_h 0 kJ +# -gamma 0 0 +# # Id: 4902114 +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: +Ca+2 + NH4+ = CaNH3+2 + H+ + log_k -9.144 + delta_h 0 kJ + -gamma 0 0 + # Id: 1504901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Ca+2 + 2NH4+ = Ca(NH3)2+2 + 2H+ + log_k -18.788 + delta_h 0 kJ + -gamma 0 0 + # Id: 1504902 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Sr+2 + NH4+ = SrNH3+2 + H+ + log_k -9.344 + delta_h 0 kJ + -gamma 0 0 + # Id: 8004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Ba+2 + NH4+ = BaNH3+2 + H+ + log_k -9.444 + delta_h 0 kJ + -gamma 0 0 + # Id: 1004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Tl+ + NO2- = TlNO2 + log_k 0.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 8704910 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + NO2- = AgNO2 + log_k 2.32 + delta_h -29 kJ + -gamma 0 0 + # Id: 204911 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2NO2- = Ag(NO2)2- + log_k 2.51 + delta_h -46 kJ + -gamma 0 0 + # Id: 204910 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cu+2 + NO2- = CuNO2+ + log_k 2.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314911 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2NO2- = Cu(NO2)2 + log_k 3.03 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314912 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + NO2- = CoNO2+ + log_k 0.848 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004911 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)2 + 2H+ + NO3- = SnNO3+ + 2H2O + log_k 7.942 + delta_h 0 kJ + -gamma 0 0 + # Id: 7904921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Pb+2 + NO3- = PbNO3+ + log_k 1.17 + delta_h 2 kJ + -gamma 0 0 + # Id: 6004920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2NO3- = Pb(NO3)2 + log_k 1.4 + delta_h -6.6 kJ + -gamma 0 0 + # Id: 6004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Tl+ + NO3- = TlNO3 + log_k 0.33 + delta_h -2 kJ + -gamma 0 0 + # Id: 8704920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O + log_k 7.0073 + delta_h 0 kJ + -gamma 0 0 + # Id: 8714920 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + NO3- = CdNO3+ + log_k 0.5 + delta_h -21 kJ + -gamma 0 0 + # Id: 1604920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2NO3- = Cd(NO3)2 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1604921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + NO3- = HgNO3+ + 2H2O + log_k 5.7613 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Hg(OH)2 + 2H+ + 2NO3- = Hg(NO3)2 + 2H2O + log_k 5.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614921 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Cu+2 + NO3- = CuNO3+ + log_k 0.5 + delta_h -4.1 kJ + -gamma 0 0 + # Id: 2314921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2NO3- = Cu(NO3)2 + log_k -0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + NO3- = ZnNO3+ + log_k 0.4 + delta_h -4.6 kJ + -gamma 0 0 + # Id: 9504921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2NO3- = Zn(NO3)2 + log_k -0.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 9504922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + NO3- = AgNO3 + log_k -0.1 + delta_h 22.6 kJ + -gamma 0 0 + # Id: 204920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + NO3- = NiNO3+ + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 5404921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + NO3- = CoNO3+ + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 2NO3- = Co(NO3)2 + log_k 0.5085 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Fe+3 + NO3- = FeNO3+2 + log_k 1 + delta_h -37 kJ + -gamma 0 0 + # Id: 2814921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mn+2 + NO3- = MnNO3+ + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 4704921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + 2NO3- = Mn(NO3)2 + log_k 0.6 + delta_h -1.6569 kJ + -gamma 0 0 + # Id: 4704920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O + log_k 8.2094 + delta_h -65.4378 kJ + -gamma 0 0 + # Id: 2114920 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + NO3- = UO2NO3+ + log_k 0.3 + delta_h -12 kJ + -gamma 0 0 + # Id: 8934921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +VO2+ + NO3- = VO2NO3 + log_k -0.296 + delta_h 0 kJ + -gamma 0 0 + # Id: 9034920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Ca+2 + NO3- = CaNO3+ + log_k 0.5 + delta_h -5.4 kJ + -gamma 0 0 + # Id: 1504921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + NO3- = SrNO3+ + log_k 0.6 + delta_h -10 kJ + -gamma 0 0 + # Id: 8004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + NO3- = BaNO3+ + log_k 0.7 + delta_h -13 kJ + -gamma 0 0 + # Id: 1004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H+ + Cyanide- = HCyanide + log_k 9.21 + delta_h -43.63 kJ + -gamma 0 0 + # Id: 3301431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + Cyanide- = CdCyanide+ + log_k 6.01 + delta_h -30 kJ + -gamma 0 0 + # Id: 1601431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Cyanide- = Cd(Cyanide)2 + log_k 11.12 + delta_h -54.3 kJ + -gamma 0 0 + # Id: 1601432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 3Cyanide- = Cd(Cyanide)3- + log_k 15.65 + delta_h -90.3 kJ + -gamma 0 0 + # Id: 1601433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 4Cyanide- = Cd(Cyanide)4-2 + log_k 17.92 + delta_h -112 kJ + -gamma 0 0 + # Id: 1601434 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + Cyanide- = HgCyanide+ + 2H2O + log_k 23.194 + delta_h -136.72 kJ + -gamma 0 0 + # Id: 3611431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 2Cyanide- = Hg(Cyanide)2 + 2H2O + log_k 38.944 + delta_h 154.28 kJ + -gamma 0 0 + # Id: 3611432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 3Cyanide- = Hg(Cyanide)3- + 2H2O + log_k 42.504 + delta_h -262.72 kJ + -gamma 0 0 + # Id: 3611433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 4Cyanide- = Hg(Cyanide)4-2 + 2H2O + log_k 45.164 + delta_h -288.72 kJ + -gamma 0 0 + # Id: 3611434 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+ + 2Cyanide- = Cu(Cyanide)2- + log_k 21.9145 + delta_h -121 kJ + -gamma 0 0 + # Id: 2301432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Cu+ + 3Cyanide- = Cu(Cyanide)3-2 + log_k 27.2145 + delta_h -167.4 kJ + -gamma 0 0 + # Id: 2301433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+ + 4Cyanide- = Cu(Cyanide)4-3 + log_k 28.7145 + delta_h -214.2 kJ + -gamma 0 0 + # Id: 2301431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Cyanide- = Ag(Cyanide)2- + log_k 20.48 + delta_h -137 kJ + -gamma 0 0 + # Id: 201432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 3Cyanide- = Ag(Cyanide)3-2 + log_k 21.7 + delta_h -140 kJ + -gamma 0 0 + # Id: 201433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+ + log_k -0.777 + delta_h 0 kJ + -gamma 0 0 + # Id: 201431 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + 4Cyanide- = Ni(Cyanide)4-2 + log_k 30.2 + delta_h -180 kJ + -gamma 0 0 + # Id: 5401431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + 4Cyanide- + H+ = NiH(Cyanide)4- + log_k 36.0289 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401432 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Ni+2 + 4Cyanide- + 2H+ = NiH2Cyanide4 + log_k 40.7434 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401433 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Ni+2 + 4Cyanide- + 3H+ = NiH3(Cyanide)4+ + log_k 43.3434 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401434 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Co+2 + 3Cyanide- = Co(Cyanide)3- + log_k 14.312 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001431 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Co+2 + 5Cyanide- = Co(Cyanide)5-3 + log_k 23 + delta_h -257 kJ + -gamma 0 0 + # Id: 2001432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +Fe+2 + 6Cyanide- = Fe(Cyanide)6-4 + log_k 35.4 + delta_h -358 kJ + -gamma 0 0 + # Id: 2801431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H+ + Fe+2 + 6Cyanide- = HFe(Cyanide)6-3 + log_k 39.71 + delta_h -356 kJ + -gamma 0 0 + # Id: 2801432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2H+ + Fe+2 + 6Cyanide- = H2Fe(Cyanide)6-2 + log_k 42.11 + delta_h -352 kJ + -gamma 0 0 + # Id: 2801433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Fe+3 + 6Cyanide- = Fe(Cyanide)6-3 + log_k 43.6 + delta_h -293 kJ + -gamma 0 0 + # Id: 2811431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2Fe+3 + 6Cyanide- = Fe2(Cyanide)6 + log_k 47.6355 + delta_h -218 kJ + -gamma 0 0 + # Id: 2811432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Sn(OH)2 + Fe+3 + 6Cyanide- + 2H+ = SnFe(Cyanide)6- + 2H2O + log_k 53.54 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901431 + # log K source: Ba1987 + # Delta H source: + #T and ionic strength: 0.00 25.0 +NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3 + log_k 37.7 + delta_h -354 kJ + -gamma 0 0 + # Id: 4901431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Tl+ + Fe+2 + 6Cyanide- = TlFe(Cyanide)6-3 + log_k 38.4 + delta_h -365.5 kJ + -gamma 0 0 + # Id: 8701432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mg+2 + Fe+3 + 6Cyanide- = MgFe(Cyanide)6- + log_k 46.39 + delta_h -290 kJ + -gamma 0 0 + # Id: 4601431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mg+2 + Fe+2 + 6Cyanide- = MgFe(Cyanide)6-2 + log_k 39.21 + delta_h -346 kJ + -gamma 0 0 + # Id: 4601432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ca+2 + Fe+3 + 6Cyanide- = CaFe(Cyanide)6- + log_k 46.43 + delta_h -291 kJ + -gamma 0 0 + # Id: 1501431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ca+2 + Fe+2 + 6Cyanide- = CaFe(Cyanide)6-2 + log_k 39.1 + delta_h -347 kJ + -gamma 0 0 + # Id: 1501432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2Ca+2 + Fe+2 + 6Cyanide- = Ca2Fe(Cyanide)6 + log_k 40.6 + delta_h -350.201 kJ + -gamma 0 0 + # Id: 1501433 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6- + log_k 46.45 + delta_h -292 kJ + -gamma 0 0 + # Id: 8001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + Fe+2 + 6Cyanide- = SrFe(Cyanide)6-2 + log_k 39.1 + delta_h -350 kJ + -gamma 0 0 + # Id: 8001432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + Fe+2 + 6Cyanide- = BaFe(Cyanide)6-2 + log_k 39.19 + delta_h -342 kJ + -gamma 0 0 + # Id: 1001430 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6- + log_k 46.48 + delta_h -292 kJ + -gamma 0 0 + # Id: 1001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3 + log_k 37.6 + delta_h -354 kJ + -gamma 0 0 + # Id: 5001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3 + log_k 37.75 + delta_h -353.9 kJ + -gamma 0 0 + # Id: 4101433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +K+ + Fe+3 + 6Cyanide- = KFe(Cyanide)6-2 + log_k 45.04 + delta_h -291 kJ + -gamma 0 0 + # Id: 4101430 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H+ + PO4-3 = HPO4-2 + log_k 12.375 + delta_h -15 kJ + -gamma 5 0 + # Id: 3305800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2H+ + PO4-3 = H2PO4- + log_k 19.573 + delta_h -18 kJ + -gamma 5.4 0 + # Id: 3305801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +3H+ + PO4-3 = H3PO4 + log_k 21.721 + delta_h -10.1 kJ + -gamma 0 0 + # Id: 3305802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Co+2 + H+ + PO4-3 = CoHPO4 + log_k 15.4128 + delta_h 0 kJ + -gamma 0 0 + # Id: 2005800 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Fe+2 + 2H+ + PO4-3 = FeH2PO4+ + log_k 22.273 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2805800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+2 + H+ + PO4-3 = FeHPO4 + log_k 15.975 + delta_h 0 kJ + -gamma 0 0 + # Id: 2805801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2H+ + PO4-3 = FeH2PO4+2 + log_k 23.8515 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2815801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Fe+3 + H+ + PO4-3 = FeHPO4+ + log_k 22.292 + delta_h -30.5432 kJ + -gamma 5.4 0 + # Id: 2815800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O + log_k 31.9068 + delta_h 0 kJ + -gamma 0 0 + # Id: 2115800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + PO4-3 + H+ = UHPO4+2 + log_k 24.443 + delta_h 31.38 kJ + -gamma 0 0 + # Id: 8915800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 2PO4-3 + 2H+ = U(HPO4)2 + log_k 46.833 + delta_h 7.1128 kJ + -gamma 0 0 + # Id: 8915801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2 + log_k 67.564 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 8915802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4 + log_k 88.483 + delta_h -110.876 kJ + -gamma 0 0 + # Id: 8915803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + H+ + PO4-3 = UO2HPO4 + log_k 19.655 + delta_h -8.7864 kJ + -gamma 0 0 + # Id: 8935800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 + log_k 42.988 + delta_h -47.6934 kJ + -gamma 0 0 + # Id: 8935801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 2H+ + PO4-3 = UO2H2PO4+ + log_k 22.833 + delta_h -15.4808 kJ + -gamma 0 0 + # Id: 8935802 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 + log_k 44.7 + delta_h -69.036 kJ + -gamma 0 0 + # Id: 8935803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- + log_k 66.245 + delta_h -119.662 kJ + -gamma 0 0 + # Id: 8935804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + PO4-3 = UO2PO4- + log_k 13.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 8935805 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mg+2 + PO4-3 = MgPO4- + log_k 4.654 + delta_h 12.9704 kJ + -gamma 5.4 0 + # Id: 4605800 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.20 25.0 +Mg+2 + 2H+ + PO4-3 = MgH2PO4+ + log_k 21.2561 + delta_h -4.6861 kJ + -gamma 5.4 0 + # Id: 4605801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 37.0 +Mg+2 + H+ + PO4-3 = MgHPO4 + log_k 15.175 + delta_h -3 kJ + -gamma 0 0 + # Id: 4605802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + H+ + PO4-3 = CaHPO4 + log_k 15.035 + delta_h -3 kJ + -gamma 0 0 + # Id: 1505800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + PO4-3 = CaPO4- + log_k 6.46 + delta_h 12.9704 kJ + -gamma 5.4 0 + # Id: 1505801 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ca+2 + 2H+ + PO4-3 = CaH2PO4+ + log_k 20.923 + delta_h -6 kJ + -gamma 5.4 0 + # Id: 1505802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + H+ + PO4-3 = SrHPO4 + log_k 14.8728 + delta_h 0 kJ + -gamma 0 0 + # Id: 8005800 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Sr+2 + 2H+ + PO4-3 = SrH2PO4+ + log_k 20.4019 + delta_h 0 kJ + -gamma 0 0 + # Id: 8005801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Na+ + H+ + PO4-3 = NaHPO4- + log_k 13.445 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 5005800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +K+ + H+ + PO4-3 = KHPO4- + log_k 13.255 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 4105800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +H3AsO3 = AsO3-3 + 3H+ + log_k -34.744 + delta_h 84.726 kJ + -gamma 0 0 + # Id: 3300602 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO3 = HAsO3-2 + 2H+ + log_k -21.33 + delta_h 59.4086 kJ + -gamma 0 0 + # Id: 3300601 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO3 = H2AsO3- + H+ + log_k -9.29 + delta_h 27.41 kJ + -gamma 0 0 + # Id: 3300600 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +H3AsO3 + H+ = H4AsO3+ + log_k -0.305 + delta_h 0 kJ + -gamma 0 0 + # Id: 3300603 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO4 = AsO4-3 + 3H+ + log_k -20.7 + delta_h 12.9 kJ + -gamma 0 0 + # Id: 3300613 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H3AsO4 = HAsO4-2 + 2H+ + log_k -9.2 + delta_h -4.1 kJ + -gamma 0 0 + # Id: 3300612 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H3AsO4 = H2AsO4- + H+ + log_k -2.24 + delta_h -7.1 kJ + -gamma 0 0 + # Id: 3300611 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sb(OH)3 + H2O = Sb(OH)4- + H+ + log_k -12.0429 + delta_h 69.8519 kJ + -gamma 0 0 + # Id: 7400020 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 + H+ = Sb(OH)2+ + H2O + log_k 1.3853 + delta_h 0 kJ + -gamma 0 0 + # Id: 7403302 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 = HSbO2 + H2O + log_k -0.0105 + delta_h -0.13 kJ + -gamma 0 0 + # Id: 7400021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Sb(OH)3 = SbO2- + H2O + H+ + log_k -11.8011 + delta_h 70.1866 kJ + -gamma 0 0 + # Id: 7403301 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 + H+ = SbO+ + 2H2O + log_k 0.9228 + delta_h 8.2425 kJ + -gamma 0 0 + # Id: 7403300 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)6- = SbO3- + 3H2O + log_k 2.9319 + delta_h 0 kJ + -gamma 0 0 + # Id: 7410021 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)6- + 2H+ = SbO2+ + 4H2O + log_k 2.3895 + delta_h 0 kJ + -gamma 0 0 + # Id: 7413300 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +H+ + CO3-2 = HCO3- + log_k 10.329 + delta_h -14.6 kJ + -gamma 5.4 0 + # Id: 3301400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2H+ + CO3-2 = H2CO3 + log_k 16.681 + delta_h -23.76 kJ + -gamma 0 0 + # Id: 3301401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2CO3-2 = Pb(CO3)2-2 + log_k 9.938 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001400 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Pb+2 + CO3-2 = PbCO3 + log_k 6.478 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001401 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Pb+2 + CO3-2 + H+ = PbHCO3+ + log_k 13.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001402 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + CO3-2 = ZnCO3 + log_k 4.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + H+ + CO3-2 = ZnHCO3+ + log_k 11.829 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + CO3-2 = HgCO3 + 2H2O + log_k 18.272 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 2CO3-2 = Hg(CO3)2-2 + 2H2O + log_k 21.772 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611402 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 3H+ + CO3-2 = HgHCO3+ + 2H2O + log_k 22.542 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611403 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Cd+2 + CO3-2 = CdCO3 + log_k 4.3578 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Cd+2 + H+ + CO3-2 = CdHCO3+ + log_k 10.6863 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Cd+2 + 2CO3-2 = Cd(CO3)2-2 + log_k 7.2278 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601403 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Cu+2 + CO3-2 = CuCO3 + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + H+ + CO3-2 = CuHCO3+ + log_k 12.129 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311402 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2CO3-2 = Cu(CO3)2-2 + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + CO3-2 = NiCO3 + log_k 4.5718 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401401 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 +Ni+2 + H+ + CO3-2 = NiHCO3+ + log_k 12.4199 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401400 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 +Co+2 + CO3-2 = CoCO3 + log_k 4.228 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Co+2 + H+ + CO3-2 = CoHCO3+ + log_k 12.2199 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 +Fe+2 + H+ + CO3-2 = FeHCO3+ + log_k 11.429 + delta_h 0 kJ + -gamma 6 0 + # Id: 2801400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + H+ + CO3-2 = MnHCO3+ + log_k 11.629 + delta_h -10.6 kJ + -gamma 5 0 + # Id: 4701400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +UO2+2 + CO3-2 = UO2CO3 + log_k 9.6 + delta_h 4 kJ + -gamma 0 0 + # Id: 8931400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2CO3-2 = UO2(CO3)2-2 + log_k 16.9 + delta_h 16 kJ + -gamma 0 0 + # Id: 8931401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 3CO3-2 = UO2(CO3)3-4 + log_k 21.6 + delta_h -40 kJ + -gamma 0 0 + # Id: 8931402 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + CO3-2 = BeCO3 + log_k 6.2546 + delta_h 0 kJ + -gamma 0 0 + # Id: 1101401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Mg+2 + CO3-2 = MgCO3 + log_k 2.92 + delta_h 12 kJ + -gamma 0 0 + # Id: 4601400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Mg+2 + H+ + CO3-2 = MgHCO3+ + log_k 11.339 + delta_h -10.6 kJ + -gamma 4 0 + # Id: 4601401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + H+ + CO3-2 = CaHCO3+ + log_k 11.599 + delta_h 5.4 kJ + -gamma 6 0 + # Id: 1501400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +CO3-2 + Ca+2 = CaCO3 + log_k 3.2 + delta_h 16 kJ + -gamma 0 0 + # Id: 1501401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + CO3-2 = SrCO3 + log_k 2.81 + delta_h 20 kJ + -gamma 0 0 + # Id: 8001401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + H+ + CO3-2 = SrHCO3+ + log_k 11.539 + delta_h 10.4 kJ + -gamma 6 0 + # Id: 8001400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + CO3-2 = BaCO3 + log_k 2.71 + delta_h 16 kJ + -gamma 0 0 + # Id: 1001401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + H+ + CO3-2 = BaHCO3+ + log_k 11.309 + delta_h 10.4 kJ + -gamma 6 0 + # Id: 1001400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Na+ + CO3-2 = NaCO3- + log_k 1.27 + delta_h -20.35 kJ + -gamma 5.4 0 + # Id: 5001400 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +Na+ + H+ + CO3-2 = NaHCO3 + log_k 10.079 + delta_h -28.3301 kJ + -gamma 0 0 + # Id: 5001401 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +H4SiO4 = H2SiO4-2 + 2H+ + log_k -23.04 + delta_h 61 kJ + -gamma 5.4 0 + # Id: 3307701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H4SiO4 = H3SiO4- + H+ + log_k -9.84 + delta_h 20 kJ + -gamma 4 0 + # Id: 3307700 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +UO2+2 + H4SiO4 = UO2H3SiO4+ + H+ + log_k -1.9111 + delta_h 0 kJ + -gamma 0 0 + # Id: 8937700 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +H3BO3 = H2BO3- + H+ + log_k -9.236 + delta_h 13 kJ + -gamma 2.5 0 + # Id: 3300900 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2H3BO3 = H5(BO3)2- + H+ + log_k -9.306 + delta_h 8.4 kJ + -gamma 2.5 0 + # Id: 3300901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +3H3BO3 = H8(BO3)3- + H+ + log_k -7.306 + delta_h 29.4 kJ + -gamma 2.5 0 + # Id: 3300902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + H3BO3 = AgH2BO3 + H+ + log_k -8.036 + delta_h 0 kJ + -gamma 2.5 0 + # Id: 200901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mg+2 + H3BO3 = MgH2BO3+ + H+ + log_k -7.696 + delta_h 13 kJ + -gamma 2.5 0 + # Id: 4600901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ca+2 + H3BO3 = CaH2BO3+ + H+ + log_k -7.476 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 1500901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + H3BO3 = SrH2BO3+ + H+ + log_k -7.686 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 8000901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + H3BO3 = BaH2BO3+ + H+ + log_k -7.746 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 1000901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Na+ + H3BO3 = NaH2BO3 + H+ + log_k -9.036 + delta_h 0 kJ + -gamma 2.5 0 + # Id: 5000901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +CrO4-2 + H+ = HCrO4- + log_k 6.51 + delta_h 2 kJ + -gamma 0 0 + # Id: 2123300 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +CrO4-2 + 2H+ = H2CrO4 + log_k 6.4188 + delta_h 39 kJ + -gamma 0 0 + # Id: 2123301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 +2CrO4-2 + 2H+ = Cr2O7-2 + H2O + log_k 14.56 + delta_h -15 kJ + -gamma 0 0 + # Id: 2123302 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O + log_k 7.3086 + delta_h 0 kJ + -gamma 0 0 + # Id: 2121800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O + log_k 8.9937 + delta_h 0 kJ + -gamma 0 0 + # Id: 2127320 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O + log_k 29.3634 + delta_h 0 kJ + -gamma 0 0 + # Id: 2125800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O + log_k 26.6806 + delta_h 0 kJ + -gamma 0 0 + # Id: 2125801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + Na+ = NaCrO4- + log_k 0.6963 + delta_h 0 kJ + -gamma 0 0 + # Id: 5002120 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +K+ + CrO4-2 = KCrO4- + log_k 0.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 4102120 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 +MoO4-2 + H+ = HMoO4- + log_k 4.2988 + delta_h 20 kJ + -gamma 0 0 + # Id: 3304801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 +MoO4-2 + 2H+ = H2MoO4 + log_k 8.1636 + delta_h -26 kJ + -gamma 0 0 + # Id: 3304802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 +7MoO4-2 + 8H+ = Mo7O24-6 + 4H2O + log_k 52.99 + delta_h -228 kJ + -gamma 0 0 + # Id: 3304803 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +7MoO4-2 + 9H+ = HMo7O24-5 + 4H2O + log_k 59.3768 + delta_h -218 kJ + -gamma 0 0 + # Id: 3304804 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +7MoO4-2 + 10H+ = H2Mo7O24-4 + 4H2O + log_k 64.159 + delta_h -215 kJ + -gamma 0 0 + # Id: 3304805 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +7MoO4-2 + 11H+ = H3Mo7O24-3 + 4H2O + log_k 67.405 + delta_h -217 kJ + -gamma 0 0 + # Id: 3304806 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +6MoO4-2 + Al+3 + 6H+ = AlMo6O21-3 + 3H2O + log_k 54.9925 + delta_h 0 kJ + -gamma 0 0 + # Id: 304801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +MoO4-2 + 2Ag+ = Ag2MoO4 + log_k -0.4219 + delta_h -1.18 kJ + -gamma 0 0 + # Id: 204801 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: +VO2+ + 2H2O = VO4-3 + 4H+ + log_k -30.2 + delta_h -25 kJ + -gamma 0 0 + # Id: 9033303 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +VO2+ + 2H2O = HVO4-2 + 3H+ + log_k -15.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9033302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +VO2+ + 2H2O = H2VO4- + 2H+ + log_k -7.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 9033301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +VO2+ + 2H2O = H3VO4 + H+ + log_k -3.3 + delta_h 44.4759 kJ + -gamma 0 0 + # Id: 9033300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2VO2+ + 3H2O = V2O7-4 + 6H+ + log_k -31.24 + delta_h -28 kJ + -gamma 0 0 + # Id: 9030020 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2VO2+ + 3H2O = HV2O7-3 + 5H+ + log_k -20.67 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030021 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2VO2+ + 3H2O = H3V2O7- + 3H+ + log_k -3.79 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030022 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +3VO2+ + 3H2O = V3O9-3 + 6H+ + log_k -15.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030023 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +4VO2+ + 4H2O = V4O12-4 + 8H+ + log_k -20.56 + delta_h -87 kJ + -gamma 0 0 + # Id: 9030024 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +10VO2+ + 8H2O = V10O28-6 + 16H+ + log_k -24.0943 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030025 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +10VO2+ + 8H2O = HV10O28-5 + 15H+ + log_k -15.9076 + delta_h 90.0397 kJ + -gamma 0 0 + # Id: 9030026 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +10VO2+ + 8H2O = H2V10O28-4 + 14H+ + log_k -10.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030027 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Benzoate- + H+ = H(Benzoate) + log_k 4.202 + delta_h -0.4602 kJ + -gamma 0 0 + # Id: 3309171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Pb+2 = Pb(Benzoate)+ + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Al+3 = Al(Benzoate)+2 + log_k 2.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 309171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+ + log_k -0.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 309172 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Zn+2 = Zn(Benzoate)+ + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Benzoate- + Cd+2 = Cd(Benzoate)+ + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Benzoate- + Cd+2 = Cd(Benzoate)2 + log_k 1.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609172 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Benzoate- + Cu+2 = Cu(Benzoate)+ + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Ag+ = Ag(Benzoate) + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 + # Id: 209171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Ni+2 = Ni(Benzoate)+ + log_k 1.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Benzoate- = Co(Benzoate)+ + log_k 1.0537 + delta_h 12 kJ + -gamma 0 0 + # Id: 2009171 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 30.0 +Benzoate- + Mn+2 = Mn(Benzoate)+ + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Mg+2 = Mg(Benzoate)+ + log_k 1.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Benzoate- + Ca+2 = Ca(Benzoate)+ + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Phenylacetate- + H+ = H(Phenylacetate) + log_k 4.31 + delta_h 2.1757 kJ + -gamma 0 0 + # Id: 3309181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Phenylacetate- + Zn+2 = Zn(Phenylacetate)+ + log_k 1.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Phenylacetate- + Cu+2 = Cu(Phenylacetate)+ + log_k 1.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Phenylacetate- = Co(Phenylacetate)+ + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009181 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Co+2 + 2Phenylacetate- = Co(Phenylacetate)2 + log_k 0.4765 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009182 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Isophthalate-2 + H+ = H(Isophthalate)- + log_k 4.5 + delta_h 1.6736 kJ + -gamma 0 0 + # Id: 3309201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + 2H+ = H2(Isophthalate) + log_k 8 + delta_h 1.6736 kJ + -gamma 0 0 + # Id: 3309202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Pb+2 = Pb(Isophthalate) + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2 + log_k 4.18 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+ + log_k 6.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009203 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Cd+2 = Cd(Isophthalate) + log_k 2.15 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2 + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+ + log_k 5.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609203 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Ca+2 = Ca(Isophthalate) + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509200 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Ba+2 = Ba(Isophthalate) + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Diethylamine = H(Diethylamine)+ + log_k 10.933 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 3309551 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Diethylamine = Zn(Diethylamine)+2 + log_k 2.74 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Diethylamine = Zn(Diethylamine)2+2 + log_k 5.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Diethylamine = Zn(Diethylamine)3+2 + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4Diethylamine = Zn(Diethylamine)4+2 + log_k 9.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Diethylamine = Cd(Diethylamine)+2 + log_k 2.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Diethylamine = Cd(Diethylamine)2+2 + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Diethylamine = Cd(Diethylamine)3+2 + log_k 6.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4Diethylamine = Cd(Diethylamine)4+2 + log_k 7.32 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ag+ + Diethylamine = Ag(Diethylamine)+ + log_k 2.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 209551 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Diethylamine = Ag(Diethylamine)2+ + log_k 6.38 + delta_h -44.7688 kJ + -gamma 0 0 + # Id: 209552 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Diethylamine = Ni(Diethylamine)+2 + log_k 2.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2Diethylamine = Ni(Diethylamine)2+2 + log_k 4.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3Diethylamine = Ni(Diethylamine)3+2 + log_k 6.72 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4Diethylamine = Ni(Diethylamine)4+2 + log_k 7.93 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 5Diethylamine = Ni(Diethylamine)5+2 + log_k 8.87 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409555 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Butylamine = H(Butylamine)+ + log_k 10.64 + delta_h -58.2831 kJ + -gamma 0 0 + # Id: 3309561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Butylamine + 2H+ = Hg(Butylamine)+2 + 2H2O + log_k 14.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Butylamine + 2H+ = Hg(Butylamine)2+2 + 2H2O + log_k 24.24 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619562 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 3Butylamine + 2H+ = Hg(Butylamine)3+2 + 2H2O + log_k 25.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619563 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 4Butylamine + 2H+ = Hg(Butylamine)4+2 + 2H2O + log_k 26.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619564 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Butylamine = Ag(Butylamine)+ + log_k 3.42 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 209561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Butylamine = Ag(Butylamine)2+ + log_k 7.47 + delta_h -52.7184 kJ + -gamma 0 0 + # Id: 209562 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Methylamine = H(Methylamine)+ + log_k 10.64 + delta_h -55.2288 kJ + -gamma 0 0 + # Id: 3309581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Methylamine = Cd(Methylamine)+2 + log_k 2.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Methylamine = Cd(Methylamine)2+2 + log_k 4.81 + delta_h -29.288 kJ + -gamma 0 0 + # Id: 1609582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3Methylamine = Cd(Methylamine)3+2 + log_k 5.94 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 4Methylamine = Cd(Methylamine)4+2 + log_k 6.55 + delta_h -58.576 kJ + -gamma 0 0 + # Id: 1609584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Methylamine + 2H+ = Hg(Methylamine)+2 + 2H2O + log_k 14.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Methylamine + 2H+ = Hg(Methylamine)2+2 + 2H2O + log_k 23.96 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 3Methylamine + 2H+ = Hg(Methylamine)3+2 + 2H2O + log_k 24.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 4Methylamine + 2H+ = Hg(Methylamine)4+2 + 2H2O + log_k 24.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Methylamine = Cu(Methylamine)+2 + log_k 4.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Methylamine = Cu(Methylamine)2+2 + log_k 7.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3Methylamine = Cu(Methylamine)3+2 + log_k 10.21 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4Methylamine = Cu(Methylamine)4+2 + log_k 12.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Methylamine = Ag(Methylamine)+ + log_k 3.07 + delta_h -12.552 kJ + -gamma 0 0 + # Id: 209581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Methylamine = Ag(Methylamine)2+ + log_k 6.89 + delta_h -48.9528 kJ + -gamma 0 0 + # Id: 209582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Methylamine = Ni(Methylamine)+2 + log_k 2.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Dimethylamine = H(Dimethylamine)+ + log_k 10.774 + delta_h -50.208 kJ + -gamma 0 0 + # Id: 3309591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Dimethylamine = Ag(Dimethylamine)2+ + log_k 5.37 + delta_h -40.5848 kJ + -gamma 0 0 + # Id: 209591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Dimethylamine = Ni(Dimethylamine)+2 + log_k 1.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Hexylamine = H(Hexylamine)+ + log_k 10.63 + delta_h -58.576 kJ + -gamma 0 0 + # Id: 3309611 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Hexylamine = Ag(Hexylamine)+ + log_k 3.54 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 209611 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Hexylamine = Ag(Hexylamine)2+ + log_k 7.55 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 209612 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Ethylenediamine = H(Ethylenediamine)+ + log_k 9.928 + delta_h -49.7896 kJ + -gamma 0 0 + # Id: 3309631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Ethylenediamine = H2(Ethylenediamine)+2 + log_k 16.776 + delta_h -95.3952 kJ + -gamma 0 0 + # Id: 3309632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2 + log_k 5.04 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + 2Ethylenediamine = Pb(Ethylenediamine)2+2 + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2 + log_k 5.66 + delta_h -29.288 kJ + -gamma 0 0 + # Id: 9509631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Ethylenediamine = Zn(Ethylenediamine)2+2 + log_k 10.6 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 9509632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Ethylenediamine = Zn(Ethylenediamine)3+2 + log_k 13.9 + delta_h -71.5464 kJ + -gamma 0 0 + # Id: 9509633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2 + log_k 5.41 + delta_h -28.4512 kJ + -gamma 0 0 + # Id: 1609631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Ethylenediamine = Cd(Ethylenediamine)2+2 + log_k 9.9 + delta_h -55.6472 kJ + -gamma 0 0 + # Id: 1609632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3Ethylenediamine = Cd(Ethylenediamine)3+2 + log_k 11.6 + delta_h -82.4248 kJ + -gamma 0 0 + # Id: 1609633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Ethylenediamine + 2H+ = Hg(Ethylenediamine)+2 + 2H2O + log_k 20.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Ethylenediamine + 2H+ = Hg(Ethylenediamine)2+2 + 2H2O + log_k 29.3 + delta_h -173.218 kJ + -gamma 0 0 + # Id: 3619632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Ethylenediamine + 3H+ = HgH(Ethylenediamine)2+3 + 2H2O + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Ethylenediamine = Cu(Ethylenediamine)2+ + log_k 11.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2 + log_k 10.5 + delta_h -52.7184 kJ + -gamma 0 0 + # Id: 2319631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Ethylenediamine = Cu(Ethylenediamine)2+2 + log_k 19.6 + delta_h -105.437 kJ + -gamma 0 0 + # Id: 2319632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Ethylenediamine = Ag(Ethylenediamine)+ + log_k 4.6 + delta_h -48.9528 kJ + -gamma 0 0 + # Id: 209631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Ethylenediamine = Ag(Ethylenediamine)2+ + log_k 7.5 + delta_h -52.3 kJ + -gamma 0 0 + # Id: 209632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2 + log_k 11.99 + delta_h -75.312 kJ + -gamma 0 0 + # Id: 209633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2 + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 209634 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Ag+ + 2Ethylenediamine = Ag2(Ethylenediamine)2+2 + log_k 12.7 + delta_h -97.0688 kJ + -gamma 0 0 + # Id: 209635 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Ethylenediamine + 2H+ = Ag(HEthylenediamine)2+3 + log_k 24 + delta_h -150.206 kJ + -gamma 0 0 + # Id: 209636 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Ethylenediamine + H+ = AgH(Ethylenediamine)2+2 + log_k 8.4 + delta_h -47.6976 kJ + -gamma 0 0 + # Id: 209637 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2 + log_k 7.32 + delta_h -37.656 kJ + -gamma 0 0 + # Id: 5409631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Ethylenediamine = Ni(Ethylenediamine)2+2 + log_k 13.5 + delta_h -76.5672 kJ + -gamma 0 0 + # Id: 5409632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Ethylenediamine = Ni(Ethylenediamine)3+2 + log_k 17.6 + delta_h -117.152 kJ + -gamma 0 0 + # Id: 5409633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Ethylenediamine = Co(Ethylenediamine)+2 + log_k 5.5 + delta_h -28 kJ + -gamma 0 0 + # Id: 2009631 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 2Ethylenediamine = Co(Ethylenediamine)2+2 + log_k 10.1 + delta_h -58.5 kJ + -gamma 0 0 + # Id: 2009632 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 3Ethylenediamine = Co(Ethylenediamine)3+2 + log_k 13.2 + delta_h -92.8 kJ + -gamma 0 0 + # Id: 2009633 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+3 + 2Ethylenediamine = Co(Ethylenediamine)2+3 + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019631 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Co+3 + 3Ethylenediamine = Co(Ethylenediamine)3+3 + log_k 48.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019632 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.50 30.0 +Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2 + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Ethylenediamine = Fe(Ethylenediamine)2+2 + log_k 7.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 3Ethylenediamine = Fe(Ethylenediamine)3+2 + log_k 10.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2 + log_k 2.74 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 4709631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Ethylenediamine = Mn(Ethylenediamine)2+2 + log_k 4.8 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 4709632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + 2Ethylenediamine + 2H+ = Cr(Ethylenediamine)2+3 + 2H2O + log_k 22.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + 3Ethylenediamine + 2H+ = Cr(Ethylenediamine)3+3 + 2H2O + log_k 29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2 + log_k 0.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2 + log_k 0.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Propylamine = H(Propylamine)+ + log_k 10.566 + delta_h -57.53 kJ + -gamma 0 0 + # Id: 3309641 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Propylamine = Zn(Propylamine)+2 + log_k 2.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Propylamine = Zn(Propylamine)2+2 + log_k 4.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Propylamine = Zn(Propylamine)3+2 + log_k 7.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4Propylamine = Zn(Propylamine)4+2 + log_k 9.49 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509644 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Propylamine = Cd(Propylamine)+2 + log_k 2.62 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Propylamine = Cd(Propylamine)2+2 + log_k 4.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Propylamine = Cd(Propylamine)3+2 + log_k 6.03 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ag+ + Propylamine = Ag(Propylamine)+ + log_k 3.45 + delta_h -12.552 kJ + -gamma 0 0 + # Id: 209641 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Propylamine = Ag(Propylamine)2+ + log_k 7.44 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 209642 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Propylamine = Ni(Propylamine)+2 + log_k 2.81 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2Propylamine = Ni(Propylamine)2+2 + log_k 5.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3Propylamine = Ni(Propylamine)3+2 + log_k 6.79 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4Propylamine = Ni(Propylamine)4+2 + log_k 8.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409644 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Isopropylamine = H(Isopropylamine)+ + log_k 10.67 + delta_h -58.3668 kJ + -gamma 0 0 + # Id: 3309651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Isopropylamine = Zn(Isopropylamine)+2 + log_k 2.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Isopropylamine = Zn(Isopropylamine)2+2 + log_k 4.67 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Isopropylamine = Zn(Isopropylamine)3+2 + log_k 7.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4Isopropylamine = Zn(Isopropylamine)4+2 + log_k 9.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Isopropylamine = Cd(Isopropylamine)+2 + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Isopropylamine = Cd(Isopropylamine)2+2 + log_k 4.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Isopropylamine = Cd(Isopropylamine)3+2 + log_k 6.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4Isopropylamine = Cd(Isopropylamine)4+2 + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + Isopropylamine + 2H+ = Hg(Isopropylamine)+2 + 2H2O + log_k 14.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Isopropylamine + 2H+ = Hg(Isopropylamine)2+2 + 2H2O + log_k 24.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619652 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Isopropylamine = Ag(Isopropylamine)+ + log_k 3.67 + delta_h -23.8488 kJ + -gamma 0 0 + # Id: 209651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Isopropylamine = Ag(Isopropylamine)2+ + log_k 7.77 + delta_h -59.8312 kJ + -gamma 0 0 + # Id: 209652 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Isopropylamine = Ni(Isopropylamine)+2 + log_k 2.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2Isopropylamine = Ni(Isopropylamine)2+2 + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3Isopropylamine = Ni(Isopropylamine)3+2 + log_k 6.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4Isopropylamine = Ni(Isopropylamine)4+2 + log_k 7.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 5Isopropylamine = Ni(Isopropylamine)5+2 + log_k 8.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409655 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Trimethylamine = H(Trimethylamine)+ + log_k 9.8 + delta_h -36.8192 kJ + -gamma 0 0 + # Id: 3309661 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Trimethylamine = Ag(Trimethylamine)+ + log_k 1.701 + delta_h 0 kJ + -gamma 0 0 + # Id: 209661 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Citrate-3 = H(Citrate)-2 + log_k 6.396 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 3309671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Citrate-3 = H2(Citrate)- + log_k 11.157 + delta_h 1.297 kJ + -gamma 0 0 + # Id: 3309672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Citrate-3 = H3(Citrate) + log_k 14.285 + delta_h -2.7614 kJ + -gamma 0 0 + # Id: 3309673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Citrate-3 = Pb(Citrate)- + log_k 7.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2Citrate-3 = Pb(Citrate)2-4 + log_k 6.53 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Citrate-3 = Al(Citrate) + log_k 9.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 309671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2Citrate-3 = Al(Citrate)2-3 + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 309672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Citrate-3 + H+ = AlH(Citrate)+ + log_k 12.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 309673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Citrate-3 = Tl(Citrate)-2 + log_k 1.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Citrate-3 = Zn(Citrate)- + log_k 6.21 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 9509671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Citrate-3 = Zn(Citrate)2-4 + log_k 7.4 + delta_h 25.104 kJ + -gamma 0 0 + # Id: 9509672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Citrate-3 + H+ = ZnH(Citrate) + log_k 10.2 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 9509673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Citrate-3 + 2H+ = ZnH2(Citrate)+ + log_k 12.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509674 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Citrate-3 = Cd(Citrate)- + log_k 4.98 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 1609671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Citrate-3 + H+ = CdH(Citrate) + log_k 9.44 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1609672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Citrate-3 + 2H+ = CdH2(Citrate)+ + log_k 12.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Citrate-3 = Cd(Citrate)2-4 + log_k 5.9 + delta_h 20.92 kJ + -gamma 0 0 + # Id: 1609674 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Citrate-3 + 2H+ = Hg(Citrate)- + 2H2O + log_k 18.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Citrate-3 = Cu(Citrate)- + log_k 7.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+2 + 2Citrate-3 = Cu(Citrate)2-4 + log_k 8.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319672 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+2 + Citrate-3 + H+ = CuH(Citrate) + log_k 10.87 + delta_h 11.7152 kJ + -gamma 0 0 + # Id: 2319673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Citrate-3 + 2H+ = CuH2(Citrate)+ + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319674 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2Cu+2 + 2Citrate-3 = Cu2(Citrate)2-2 + log_k 16.9 + delta_h 41.84 kJ + -gamma 0 0 + # Id: 2319675 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Citrate-3 = Ni(Citrate)- + log_k 6.59 + delta_h 16.736 kJ + -gamma 0 0 + # Id: 5409671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Citrate-3 + H+ = NiH(Citrate) + log_k 10.5 + delta_h 15.8992 kJ + -gamma 0 0 + # Id: 5409672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Citrate-3 + 2H+ = NiH2(Citrate)+ + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Citrate-3 = Ni(Citrate)2-4 + log_k 8.77 + delta_h 12.552 kJ + -gamma 0 0 + # Id: 5409674 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Citrate-3 + H+ = NiH(Citrate)2-3 + log_k 14.9 + delta_h 32.6352 kJ + -gamma 0 0 + # Id: 5409675 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Citrate-3 = Co(Citrate)- + log_k 6.1867 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+2 + H+ + Citrate-3 = CoHCitrate + log_k 10.4438 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+2 + 2H+ + Citrate-3 = CoH2Citrate+ + log_k 12.7859 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009673 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+2 + Citrate-3 = Fe(Citrate)- + log_k 6.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Citrate-3 + H+ = FeH(Citrate) + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Citrate-3 = Fe(Citrate) + log_k 13.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Citrate-3 + H+ = FeH(Citrate)+ + log_k 14.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Citrate-3 = Mn(Citrate)- + log_k 4.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mn+2 + Citrate-3 + H+ = MnH(Citrate) + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Citrate-3 = Be(Citrate)- + log_k 5.534 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Be+2 + H+ + Citrate-3 = BeH(Citrate) + log_k 9.442 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Ca+2 + Citrate-3 = Ca(Citrate)- + log_k 4.87 + delta_h -8.368 kJ + -gamma 0 0 + # Id: 1509671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Citrate-3 + H+ = CaH(Citrate) + log_k 9.26 + delta_h -0.8368 kJ + -gamma 0 0 + # Id: 1509672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Citrate-3 + 2H+ = CaH2(Citrate)+ + log_k 12.257 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mg+2 + Citrate-3 = Mg(Citrate)- + log_k 4.89 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 4609671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Citrate-3 + H+ = MgH(Citrate) + log_k 8.91 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 4609672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Citrate-3 + 2H+ = MgH2(Citrate)+ + log_k 12.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Sr+2 + Citrate-3 = Sr(Citrate)- + log_k 4.3367 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Sr+2 + H+ + Citrate-3 = SrH(Citrate) + log_k 8.9738 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Sr+2 + 2H+ + Citrate-3 = SrH2(Citrate)+ + log_k 12.4859 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009673 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Citrate-3 = Ba(Citrate)- + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Citrate-3 + H+ = BaH(Citrate) + log_k 8.74 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Citrate-3 + 2H+ = BaH2(Citrate)+ + log_k 12.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Citrate-3 = Na(Citrate)-2 + log_k 1.03 + delta_h -2.8033 kJ + -gamma 0 0 + # Id: 5009671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2Na+ + Citrate-3 = Na2(Citrate)- + log_k 1.5 + delta_h -5.1045 kJ + -gamma 0 0 + # Id: 5009672 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Na+ + Citrate-3 + H+ = NaH(Citrate)- + log_k 6.45 + delta_h -3.5982 kJ + -gamma 0 0 + # Id: 5009673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +K+ + Citrate-3 = K(Citrate)-2 + log_k 1.1 + delta_h 5.4392 kJ + -gamma 0 0 + # Id: 4109671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Nta-3 = H(Nta)-2 + log_k 10.278 + delta_h -18.828 kJ + -gamma 0 0 + # Id: 3309681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Nta-3 = H2(Nta)- + log_k 13.22 + delta_h -17.9912 kJ + -gamma 0 0 + # Id: 3309682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Nta-3 = H3(Nta) + log_k 15.22 + delta_h -16.3176 kJ + -gamma 0 0 + # Id: 3309683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +4H+ + Nta-3 = H4(Nta)+ + log_k 16.22 + delta_h -16.3176 kJ + -gamma 0 0 + # Id: 3309684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Nta-3 = Pb(Nta)- + log_k 12.7 + delta_h -15.8992 kJ + -gamma 0 0 + # Id: 6009681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Nta-3 + H+ = PbH(Nta) + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Nta-3 = Al(Nta) + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 309681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Nta-3 + H+ = AlH(Nta)+ + log_k 15.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 309682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+ + log_k 8 + delta_h 0 kJ + -gamma 0 0 + # Id: 309683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Nta-3 = Tl(Nta)-2 + log_k 5.39 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Nta-3 = Zn(Nta)- + log_k 11.95 + delta_h -3.7656 kJ + -gamma 0 0 + # Id: 9509681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Nta-3 = Zn(Nta)2-4 + log_k 14.88 + delta_h -15.0624 kJ + -gamma 0 0 + # Id: 9509682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+ + log_k 1.46 + delta_h 46.4424 kJ + -gamma 0 0 + # Id: 9509683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Nta-3 = Cd(Nta)- + log_k 11.07 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 1609681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Nta-3 = Cd(Nta)2-4 + log_k 15.03 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 1609682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+ + log_k -0.61 + delta_h 29.288 kJ + -gamma 0 0 + # Id: 1609683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Nta-3 + 2H+ = Hg(Nta)- + 2H2O + log_k 21.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Nta-3 = Cu(Nta)- + log_k 14.4 + delta_h -7.9496 kJ + -gamma 0 0 + # Id: 2319681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Nta-3 = Cu(Nta)2-4 + log_k 18.1 + delta_h -37.2376 kJ + -gamma 0 0 + # Id: 2319682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Nta-3 + H+ = CuH(Nta) + log_k 16.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+ + log_k 4.8 + delta_h 25.5224 kJ + -gamma 0 0 + # Id: 2319684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Nta-3 = Ag(Nta)-2 + log_k 6 + delta_h -26.3592 kJ + -gamma 0 0 + # Id: 209681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Nta-3 = Ni(Nta)- + log_k 12.79 + delta_h -10.0416 kJ + -gamma 0 0 + # Id: 5409681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Nta-3 = Ni(Nta)2-4 + log_k 16.96 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 5409682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+ + log_k 1.5 + delta_h 15.0624 kJ + -gamma 0 0 + # Id: 5409683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Nta-3 = Co(Nta)- + log_k 11.6667 + delta_h -0.4 kJ + -gamma 0 0 + # Id: 2009681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 2Nta-3 = Co(Nta)2-4 + log_k 14.9734 + delta_h -20 kJ + -gamma 0 0 + # Id: 2009682 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+ + log_k 0.4378 + delta_h 45.6 kJ + -gamma 0 0 + # Id: 2009683 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Fe+2 + Nta-3 = Fe(Nta)- + log_k 10.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Nta-3 = Fe(Nta)2-4 + log_k 12.62 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Nta-3 + H+ = FeH(Nta) + log_k 12.29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+ + log_k -1.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Nta-3 = Fe(Nta) + log_k 17.8 + delta_h 13.3888 kJ + -gamma 0 0 + # Id: 2819681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + 2Nta-3 = Fe(Nta)2-3 + log_k 25.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+ + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Nta-3 = Mn(Nta)- + log_k 8.573 + delta_h 5.8576 kJ + -gamma 0 0 + # Id: 4709681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Nta-3 = Mn(Nta)2-4 + log_k 11.58 + delta_h -17.1544 kJ + -gamma 0 0 + # Id: 4709682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Nta-3 + 2H+ = Cr(Nta) + 2H2O + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119681 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Nta-3 + 2H+ = Cr(Nta)2-3 + 2H2O + log_k 29.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119682 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +MoO4-2 + 2H+ + Nta-3 = MoO3(Nta)-3 + H2O + log_k 19.5434 + delta_h -69 kJ + -gamma 0 0 + # Id: 4809681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +MoO4-2 + 3H+ + Nta-3 = MoO3H(Nta)-2 + H2O + log_k 23.3954 + delta_h -71 kJ + -gamma 0 0 + # Id: 4809682 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +MoO4-2 + 4H+ + Nta-3 = MoO3H2(Nta)- + H2O + log_k 25.3534 + delta_h -71 kJ + -gamma 0 0 + # Id: 4809683 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +Be+2 + Nta-3 = Be(Nta)- + log_k 9.0767 + delta_h 25 kJ + -gamma 0 0 + # Id: 1109681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Mg+2 + Nta-3 = Mg(Nta)- + log_k 6.5 + delta_h 17.9912 kJ + -gamma 0 0 + # Id: 4609681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Nta-3 = Ca(Nta)- + log_k 7.608 + delta_h -5.6902 kJ + -gamma 0 0 + # Id: 1509681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + 2Nta-3 = Ca(Nta)2-4 + log_k 8.81 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 1509682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Nta-3 = Sr(Nta)- + log_k 6.2767 + delta_h -2.2 kJ + -gamma 0 0 + # Id: 8009681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Ba+2 + Nta-3 = Ba(Nta)- + log_k 5.875 + delta_h -6.025 kJ + -gamma 0 0 + # Id: 1009681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Edta-4 = H(Edta)-3 + log_k 10.948 + delta_h -23.4304 kJ + -gamma 0 0 + # Id: 3309691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Edta-4 = H2(Edta)-2 + log_k 17.221 + delta_h -41.0032 kJ + -gamma 0 0 + # Id: 3309692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Edta-4 = H3(Edta)- + log_k 20.34 + delta_h -35.564 kJ + -gamma 0 0 + # Id: 3309693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +4H+ + Edta-4 = H4(Edta) + log_k 22.5 + delta_h -34.3088 kJ + -gamma 0 0 + # Id: 3309694 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +5H+ + Edta-4 = H5(Edta)+ + log_k 24 + delta_h -32.2168 kJ + -gamma 0 0 + # Id: 3309695 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sn(OH)2 + 2H+ + Edta-4 = Sn(Edta)-2 + 2H2O + log_k 27.026 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909691 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Sn(OH)2 + 3H+ + Edta-4 = SnH(Edta)- + 2H2O + log_k 29.934 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Sn(OH)2 + 4H+ + Edta-4 = SnH2(Edta) + 2H2O + log_k 31.638 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909693 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Pb+2 + Edta-4 = Pb(Edta)-2 + log_k 19.8 + delta_h -54.8104 kJ + -gamma 0 0 + # Id: 6009691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Edta-4 + H+ = PbH(Edta)- + log_k 23 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Edta-4 + 2H+ = PbH2(Edta) + log_k 24.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Edta-4 = Al(Edta)- + log_k 19.1 + delta_h 52.7184 kJ + -gamma 0 0 + # Id: 309690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Edta-4 + H+ = AlH(Edta) + log_k 21.8 + delta_h 36.4008 kJ + -gamma 0 0 + # Id: 309691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+ + log_k 12.8 + delta_h 73.6384 kJ + -gamma 0 0 + # Id: 309692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Edta-4 = Tl(Edta)-3 + log_k 7.27 + delta_h -43.5136 kJ + -gamma 0 0 + # Id: 8709691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Edta-4 + H+ = TlH(Edta)-2 + log_k 13.68 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Edta-4 = Zn(Edta)-2 + log_k 18 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 9509691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Edta-4 + H+ = ZnH(Edta)- + log_k 21.4 + delta_h -28.4512 kJ + -gamma 0 0 + # Id: 9509692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+ + log_k 5.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Edta-4 = Cd(Edta)-2 + log_k 18.2 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 1609691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Edta-4 + H+ = CdH(Edta)- + log_k 21.5 + delta_h -39.748 kJ + -gamma 0 0 + # Id: 1609692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Edta-4 + 2H+ = Hg(Edta)-2 + 2H2O + log_k 29.3 + delta_h -125.102 kJ + -gamma 0 0 + # Id: 3619691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Edta-4 + 3H+ = HgH(Edta)- + 2H2O + log_k 32.9 + delta_h -128.449 kJ + -gamma 0 0 + # Id: 3619692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 = Cu(Edta)-2 + log_k 20.5 + delta_h -34.7272 kJ + -gamma 0 0 + # Id: 2319691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 + H+ = CuH(Edta)- + log_k 24 + delta_h -43.0952 kJ + -gamma 0 0 + # Id: 2319692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 + 2H+ = CuH2(Edta) + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+ + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319694 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Edta-4 = Ag(Edta)-3 + log_k 8.08 + delta_h -31.38 kJ + -gamma 0 0 + # Id: 209691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Edta-4 + H+ = AgH(Edta)-2 + log_k 15.21 + delta_h 0 kJ + -gamma 0 0 + # Id: 209693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + Edta-4 = Ni(Edta)-2 + log_k 20.1 + delta_h -30.9616 kJ + -gamma 0 0 + # Id: 5409691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Edta-4 + H+ = NiH(Edta)- + log_k 23.6 + delta_h -38.4928 kJ + -gamma 0 0 + # Id: 5409692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+ + log_k 7.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Edta-4 = Co(Edta)-2 + log_k 18.1657 + delta_h -15 kJ + -gamma 0 0 + # Id: 2009691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + Edta-4 + H+ = CoH(Edta)- + log_k 21.5946 + delta_h -22.9 kJ + -gamma 0 0 + # Id: 2009692 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + Edta-4 + 2H+ = CoH2(Edta) + log_k 23.4986 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009693 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Co+3 + Edta-4 = Co(Edta)- + log_k 43.9735 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019691 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+3 + Edta-4 + H+ = CoH(Edta) + log_k 47.168 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+2 + Edta-4 = Fe(Edta)-2 + log_k 16 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 2809690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Edta-4 + H+ = FeH(Edta)- + log_k 19.06 + delta_h -27.6144 kJ + -gamma 0 0 + # Id: 2809691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+ + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809692 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Fe+2 + Edta-4 + 2H2O = Fe(OH)2(Edta)-4 + 2H+ + log_k -4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Fe+3 + Edta-4 = Fe(Edta)- + log_k 27.7 + delta_h -11.2968 kJ + -gamma 0 0 + # Id: 2819690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Edta-4 + H+ = FeH(Edta) + log_k 29.2 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 2819691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+ + log_k 19.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Edta-4 + 2H2O = Fe(OH)2(Edta)-3 + 2H+ + log_k 9.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mn+2 + Edta-4 = Mn(Edta)-2 + log_k 15.6 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 4709691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Edta-4 + H+ = MnH(Edta)- + log_k 19.1 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 4709692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr+2 + Edta-4 = Cr(Edta)-2 + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr+2 + Edta-4 + H+ = CrH(Edta)- + log_k 19.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109692 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + 2H+ = Cr(Edta)- + 2H2O + log_k 35.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + 3H+ = CrH(Edta) + 2H2O + log_k 37.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O + log_k 27.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Edta-4 = Be(Edta)-2 + log_k 11.4157 + delta_h 41 kJ + -gamma 0 0 + # Id: 1109691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Mg+2 + Edta-4 = Mg(Edta)-2 + log_k 10.57 + delta_h 13.8072 kJ + -gamma 0 0 + # Id: 4609690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Edta-4 + H+ = MgH(Edta)- + log_k 14.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Edta-4 = Ca(Edta)-2 + log_k 12.42 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 1509690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Edta-4 + H+ = CaH(Edta)- + log_k 15.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Edta-4 = Sr(Edta)-2 + log_k 10.4357 + delta_h -17 kJ + -gamma 0 0 + # Id: 8009691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Sr+2 + Edta-4 + H+ = SrH(Edta)- + log_k 14.7946 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Ba+2 + Edta-4 = Ba(Edta)-2 + log_k 7.72 + delta_h -20.5016 kJ + -gamma 0 0 + # Id: 1009691 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Na+ + Edta-4 = Na(Edta)-3 + log_k 2.7 + delta_h -5.8576 kJ + -gamma 0 0 + # Id: 5009690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +K+ + Edta-4 = K(Edta)-3 + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 4109690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Propionate- = H(Propionate) + log_k 4.874 + delta_h 0.66 kJ + -gamma 0 0 + # Id: 3309711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + Propionate- = Pb(Propionate)+ + log_k 2.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.00 35.0 +Pb+2 + 2Propionate- = Pb(Propionate)2 + log_k 3.1765 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 +Zn+2 + Propionate- = Zn(Propionate)+ + log_k 1.4389 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Zn+2 + 2Propionate- = Zn(Propionate)2 + log_k 1.842 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Cd+2 + Propionate- = Cd(Propionate)+ + log_k 1.598 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Cd+2 + 2Propionate- = Cd(Propionate)2 + log_k 2.472 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Hg(OH)2 + 2H+ + Propionate- = Hg(Propionate)+ + 2H2O + log_k 10.594 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cu+2 + Propionate- = Cu(Propionate)+ + log_k 2.22 + delta_h 4.1 kJ + -gamma 0 0 + # Id: 2319711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2Propionate- = Cu(Propionate)2 + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ni+2 + Propionate- = Ni(Propionate)+ + log_k 0.908 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 1.00 25.0 +Co+2 + Propionate- = Co(Propionate)+ + log_k 0.671 + delta_h 4.6 kJ + -gamma 0 0 + # Id: 2009711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 +Co+2 + 2Propionate- = Co(Propionate)2 + log_k 0.5565 + delta_h 16 kJ + -gamma 0 0 + # Id: 2009712 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 +Fe+3 + Propionate- = Fe(Propionate)+2 + log_k 4.012 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Cr(OH)2+ + 2H+ + Propionate- = Cr(Propionate)+2 + 2H2O + log_k 15.0773 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 2Propionate- = Cr(Propionate)2+ + 2H2O + log_k 17.9563 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 3Propionate- = Cr(Propionate)3 + 2H2O + log_k 20.8858 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119713 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 +Mg+2 + Propionate- = Mg(Propionate)+ + log_k 0.9689 + delta_h 4.2677 kJ + -gamma 0 0 + # Id: 4609710 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ca+2 + Propionate- = Ca(Propionate)+ + log_k 0.9289 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1509710 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Sr+2 + Propionate- = Sr(Propionate)+ + log_k 0.8589 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Propionate- = Ba(Propionate)+ + log_k 0.7689 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ba+2 + 2Propionate- = Ba(Propionate)2 + log_k 0.9834 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +H+ + Butyrate- = H(Butyrate) + log_k 4.819 + delta_h 2.8 kJ + -gamma 0 0 + # Id: 3309721 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + Butyrate- = Pb(Butyrate)+ + log_k 2.101 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 +Zn+2 + Butyrate- = Zn(Butyrate)+ + log_k 1.4289 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Hg(OH)2 + 2H+ + Butyrate- = Hg(Butyrate)+ + 2H2O + log_k 10.3529 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Cu+2 + Butyrate- = Cu(Butyrate)+ + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ni+2 + Butyrate- = Ni(Butyrate)+ + log_k 0.691 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 +Co+2 + Butyrate- = Co(Butyrate)+ + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Co+2 + 2Butyrate- = Co(Butyrate)2 + log_k 0.7765 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009722 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Mg+2 + Butyrate- = Mg(Butyrate)+ + log_k 0.9589 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609720 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ca+2 + Butyrate- = Ca(Butyrate)+ + log_k 0.9389 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1509720 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Sr+2 + Butyrate- = Sr(Butyrate)+ + log_k 0.7889 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Butyrate- = Ba(Butyrate)+ + log_k 0.7389 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ba+2 + 2Butyrate- = Ba(Butyrate)2 + log_k 0.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009722 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Isobutyrate- = H(Isobutyrate) + log_k 4.849 + delta_h 3.2217 kJ + -gamma 0 0 + # Id: 3309731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Isobutyrate- = Zn(Isobutyrate)+ + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Isobutyrate- = Cu(Isobutyrate)+ + log_k 2.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Isobutyrate- = Cu(Isobutyrate)2 + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319732 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2 + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Isobutyrate- = Ca(Isobutyrate)+ + log_k 0.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509731 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Two_picoline = H(Two_picoline)+ + log_k 5.95 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 3309801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Two_picoline = Cu(Two_picoline)+2 + log_k 1.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Two_picoline = Cu(Two_picoline)2+2 + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + Two_picoline = Cu(Two_picoline)+ + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Two_picoline = Cu(Two_picoline)2+ + log_k 7.65 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3Two_picoline = Cu(Two_picoline)3+ + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309803 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Two_picoline = Ag(Two_picoline)+ + log_k 2.32 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 209801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Two_picoline = Ag(Two_picoline)2+ + log_k 4.68 + delta_h -42.6768 kJ + -gamma 0 0 + # Id: 209802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Two_picoline = Ni(Two_picoline)+2 + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Three_picoline = H(Three_picoline)+ + log_k 5.7 + delta_h -23.8488 kJ + -gamma 0 0 + # Id: 3309811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Three_picoline = Zn(Three_picoline)+2 + log_k 1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Three_picoline = Zn(Three_picoline)2+2 + log_k 2.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Three_picoline = Zn(Three_picoline)3+2 + log_k 2.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 4Three_picoline = Zn(Three_picoline)4+2 + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Three_picoline = Cd(Three_picoline)+2 + log_k 1.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609811 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Three_picoline = Cd(Three_picoline)2+2 + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609812 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Three_picoline = Cd(Three_picoline)3+2 + log_k 3.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 4Three_picoline = Cd(Three_picoline)4+2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + Three_picoline = Cu(Three_picoline)+ + log_k 5.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Three_picoline = Cu(Three_picoline)2+ + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3Three_picoline = Cu(Three_picoline)3+ + log_k 8.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 4Three_picoline = Cu(Three_picoline)4+ + log_k 9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Three_picoline = Cu(Three_picoline)+2 + log_k 2.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Three_picoline = Cu(Three_picoline)2+2 + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3Three_picoline = Cu(Three_picoline)3+2 + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4Three_picoline = Cu(Three_picoline)4+2 + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Three_picoline = Ag(Three_picoline)+ + log_k 2.2 + delta_h -21.7568 kJ + -gamma 0 0 + # Id: 209811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Three_picoline = Ag(Three_picoline)2+ + log_k 4.46 + delta_h -49.7896 kJ + -gamma 0 0 + # Id: 209812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Three_picoline = Ni(Three_picoline)+2 + log_k 1.87 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Three_picoline = Ni(Three_picoline)2+2 + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Three_picoline = Ni(Three_picoline)3+2 + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 4Three_picoline = Ni(Three_picoline)4+2 + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Three_picoline = Co(Three_picoline)+2 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009811 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 2Three_picoline = Co(Three_picoline)2+2 + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009812 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 3Three_picoline = Co(Three_picoline)3+2 + log_k 2.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009813 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +H+ + Four_picoline = H(Four_picoline)+ + log_k 6.03 + delta_h -25.3132 kJ + -gamma 0 0 + # Id: 3309821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Four_picoline = Zn(Four_picoline)+2 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Four_picoline = Zn(Four_picoline)2+2 + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Four_picoline = Zn(Four_picoline)3+2 + log_k 2.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Four_picoline = Cd(Four_picoline)+2 + log_k 1.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609821 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Four_picoline = Cd(Four_picoline)2+2 + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609822 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Four_picoline = Cd(Four_picoline)3+2 + log_k 3.18 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609823 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4Four_picoline = Cd(Four_picoline)4+2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + Four_picoline = Cu(Four_picoline)+ + log_k 5.65 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Four_picoline = Cu(Four_picoline)2+ + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3Four_picoline = Cu(Four_picoline)3+ + log_k 8.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 4Four_picoline = Cu(Four_picoline)4+ + log_k 9.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Four_picoline = Cu(Four_picoline)+2 + log_k 2.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Four_picoline = Cu(Four_picoline)2+2 + log_k 5.16 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3Four_picoline = Cu(Four_picoline)3+2 + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4Four_picoline = Cu(Four_picoline)4+2 + log_k 8.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 5Four_picoline = Cu(Four_picoline)5+2 + log_k 8.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319825 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Four_picoline = Ag(Four_picoline)+ + log_k 2.03 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 209821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Four_picoline = Ag(Four_picoline)2+ + log_k 4.39 + delta_h -53.5552 kJ + -gamma 0 0 + # Id: 209822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Four_picoline = Ni(Four_picoline)+2 + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Four_picoline = Ni(Four_picoline)2+2 + log_k 3.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Four_picoline = Ni(Four_picoline)3+2 + log_k 4.34 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 4Four_picoline = Ni(Four_picoline)4+2 + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Four_picoline = Co(Four_picoline)+2 + log_k 1.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009821 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 2Four_picoline = Co(Four_picoline)2+2 + log_k 2.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009822 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 3Four_picoline = Co(Four_picoline)3+2 + log_k 2.94 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009823 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 4Four_picoline = Co(Four_picoline)4+2 + log_k 3.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009824 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +H+ + Formate- = H(Formate) + log_k 3.745 + delta_h 0.1674 kJ + -gamma 0 0 + # Id: 3309831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Formate- = Pb(Formate)+ + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + Formate- = Zn(Formate)+ + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Formate- = Cd(Formate)+ + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + Formate- + 2H+ = Hg(Formate)+ + 2H2O + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Formate- = Cu(Formate)+ + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Formate- = Ni(Formate)+ + log_k 1.22 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Formate- = Co(Formate)+ + log_k 1.209 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009831 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 30.0 +Co+2 + 2Formate- = Co(Formate)2 + log_k 1.1365 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009832 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Cr+2 + Formate- = Cr(Formate)+ + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Formate- = Mg(Formate)+ + log_k 1.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Formate- = Ca(Formate)+ + log_k 1.43 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 1509831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Formate- = Sr(Formate)+ + log_k 1.39 + delta_h 4 kJ + -gamma 0 0 + # Id: 8009831 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + Formate- = Ba(Formate)+ + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Isovalerate- = H(Isovalerate) + log_k 4.781 + delta_h 4.5606 kJ + -gamma 0 0 + # Id: 3309841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Isovalerate- = Zn(Isovalerate)+ + log_k 1.39 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Isovalerate- = Cu(Isovalerate)+ + log_k 2.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Isovalerate- = Ca(Isovalerate)+ + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509841 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Valerate- = H(Valerate) + log_k 4.843 + delta_h 2.887 kJ + -gamma 0 0 + # Id: 3309851 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Valerate- = Cu(Valerate)+ + log_k 2.12 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319851 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Valerate- = Ca(Valerate)+ + log_k 0.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509851 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ba+2 + Valerate- = Ba(Valerate)+ + log_k -0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009851 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Acetate- = H(Acetate) + log_k 4.757 + delta_h 0.41 kJ + -gamma 0 0 + # Id: 3309921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + Acetate- = Sn(Acetate)+ + 2H2O + log_k 10.0213 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 +Sn(OH)2 + 2H+ + 2Acetate- = Sn(Acetate)2 + 2H2O + log_k 12.32 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 +Sn(OH)2 + 2H+ + 3Acetate- = Sn(Acetate)3- + 2H2O + log_k 13.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909923 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 +Pb+2 + Acetate- = Pb(Acetate)+ + log_k 2.68 + delta_h -0.4 kJ + -gamma 0 0 + # Id: 6009921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2Acetate- = Pb(Acetate)2 + log_k 4.08 + delta_h -0.8 kJ + -gamma 0 0 + # Id: 6009922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Tl+ + Acetate- = Tl(Acetate) + log_k -0.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Zn+2 + Acetate- = Zn(Acetate)+ + log_k 1.58 + delta_h 8.3 kJ + -gamma 0 0 + # Id: 9509921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2Acetate- = Zn(Acetate)2 + log_k 2.6434 + delta_h 22 kJ + -gamma 0 0 + # Id: 9509922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Cd+2 + Acetate- = Cd(Acetate)+ + log_k 1.93 + delta_h 9.6 kJ + -gamma 0 0 + # Id: 1609921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Acetate- = Cd(Acetate)2 + log_k 2.86 + delta_h 15 kJ + -gamma 0 0 + # Id: 1609922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + Acetate- = Hg(Acetate)+ + 2H2O + log_k 10.494 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 2Acetate- = Hg(Acetate)2 + 2H2O + log_k 13.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619921 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 3.00 25.0 +Cu+2 + Acetate- = Cu(Acetate)+ + log_k 2.21 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 2319921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2Acetate- = Cu(Acetate)2 + log_k 3.4 + delta_h 12 kJ + -gamma 0 0 + # Id: 2319922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 3Acetate- = Cu(Acetate)3- + log_k 3.9434 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 2319923 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Ag+ + Acetate- = Ag(Acetate) + log_k 0.73 + delta_h 3 kJ + -gamma 0 0 + # Id: 209921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Acetate- = Ag(Acetate)2- + log_k 0.64 + delta_h 3 kJ + -gamma 0 0 + # Id: 209922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + Acetate- = Ni(Acetate)+ + log_k 1.37 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 5409921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + 2Acetate- = Ni(Acetate)2 + log_k 2.1 + delta_h 10 kJ + -gamma 0 0 + # Id: 5409922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + Acetate- = Co(Acetate)+ + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Co+2 + 2Acetate- = Co(Acetate)2 + log_k 0.7565 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Fe+2 + Acetate- = Fe(Acetate)+ + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Fe+3 + Acetate- = Fe(Acetate)+2 + log_k 4.0234 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+3 + 2Acetate- = Fe(Acetate)2+ + log_k 7.5723 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+3 + 3Acetate- = Fe(Acetate)3 + log_k 9.5867 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Mn+2 + Acetate- = Mn(Acetate)+ + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cr+2 + Acetate- = Cr(Acetate)+ + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cr+2 + 2Acetate- = Cr(Acetate)2 + log_k 2.92 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + Acetate- = Cr(Acetate)+2 + 2H2O + log_k 15.0073 + delta_h -125.62 kJ + -gamma 0 0 + # Id: 2119921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 2Acetate- = Cr(Acetate)2+ + 2H2O + log_k 17.9963 + delta_h -117.62 kJ + -gamma 0 0 + # Id: 2119922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 3Acetate- = Cr(Acetate)3 + 2H2O + log_k 20.7858 + delta_h -96.62 kJ + -gamma 0 0 + # Id: 2119923 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Be+2 + Acetate- = Be(Acetate)+ + log_k 2.0489 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Be+2 + 2Acetate- = Be(Acetate)2 + log_k 3.0034 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mg+2 + Acetate- = Mg(Acetate)+ + log_k 1.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ca+2 + Acetate- = Ca(Acetate)+ + log_k 1.18 + delta_h 4 kJ + -gamma 0 0 + # Id: 1509920 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + Acetate- = Sr(Acetate)+ + log_k 1.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ba+2 + Acetate- = Ba(Acetate)+ + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Na+ + Acetate- = Na(Acetate) + log_k -0.18 + delta_h 12 kJ + -gamma 0 0 + # Id: 5009920 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +K+ + Acetate- = K(Acetate) + log_k -0.1955 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 4109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +H+ + Tartarate-2 = H(Tartarate)- + log_k 4.366 + delta_h -0.7531 kJ + -gamma 0 0 + # Id: 3309931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Tartarate-2 = H2(Tartarate) + log_k 7.402 + delta_h -3.6819 kJ + -gamma 0 0 + # Id: 3309932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sn(OH)2 + 2H+ + Tartarate-2 = Sn(Tartarate) + 2H2O + log_k 13.1518 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Pb+2 + Tartarate-2 = Pb(Tartarate) + log_k 3.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2Tartarate-2 = Al(Tartarate)2- + log_k 9.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 309931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Tartarate-2 = Tl(Tartarate)- + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Tartarate-2 + H+ = TlH(Tartarate) + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Tartarate-2 = Zn(Tartarate) + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Tartarate-2 = Zn(Tartarate)2-2 + log_k 5.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+ + log_k 5.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509933 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Tartarate-2 = Cd(Tartarate) + log_k 2.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Tartarate-2 = Cd(Tartarate)2-2 + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Tartarate-2 + 2H+ = Hg(Tartarate) + 2H2O + log_k 14 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Tartarate-2 = Cu(Tartarate) + log_k 3.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+ + log_k 6.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Tartarate-2 = Ni(Tartarate) + log_k 3.46 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+ + log_k 5.89 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Tartarate-2 = Co(Tartarate) + log_k 3.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Co+2 + 2Tartarate-2 = Co(Tartarate)2-2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+ + log_k 5.754 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009933 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Fe+2 + Tartarate-2 = Fe(Tartarate) + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Tartarate-2 = Fe(Tartarate)+ + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Tartarate-2 = Mn(Tartarate) + log_k 3.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+ + log_k 6 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Tartarate-2 = Mg(Tartarate) + log_k 2.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+ + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Tartarate-2 = Be(Tartarate) + log_k 2.768 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Be+2 + 2Tartarate-2 = Be(Tartarate)2-2 + log_k 4.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Ca+2 + Tartarate-2 = Ca(Tartarate) + log_k 2.8 + delta_h -8.368 kJ + -gamma 0 0 + # Id: 1509931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+ + log_k 5.86 + delta_h -9.1211 kJ + -gamma 0 0 + # Id: 1509932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Tartarate-2 = Sr(Tartarate) + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 20.0 +Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+ + log_k 5.8949 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Tartarate-2 = Ba(Tartarate) + log_k 2.54 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+ + log_k 5.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Tartarate-2 = Na(Tartarate)- + log_k 0.9 + delta_h -0.8368 kJ + -gamma 0 0 + # Id: 5009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Tartarate-2 + H+ = NaH(Tartarate) + log_k 4.58 + delta_h -2.8451 kJ + -gamma 0 0 + # Id: 5009932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +K+ + Tartarate-2 = K(Tartarate)- + log_k 0.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 4109931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Glycine- = H(Glycine) + log_k 9.778 + delta_h -44.3504 kJ + -gamma 0 0 + # Id: 3309941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Glycine- = H2(Glycine)+ + log_k 12.128 + delta_h -48.4507 kJ + -gamma 0 0 + # Id: 3309942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Glycine- = Pb(Glycine)+ + log_k 5.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + 2Glycine- = Pb(Glycine)2 + log_k 8.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Tl+ + Glycine- = Tl(Glycine) + log_k 1.72 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Glycine- = Zn(Glycine)+ + log_k 5.38 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 9509941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Glycine- = Zn(Glycine)2 + log_k 9.81 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 9509942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Glycine- = Zn(Glycine)3- + log_k 12.3 + delta_h -39.748 kJ + -gamma 0 0 + # Id: 9509943 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Glycine- = Cd(Glycine)+ + log_k 4.69 + delta_h -8.7864 kJ + -gamma 0 0 + # Id: 1609941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Glycine- = Cd(Glycine)2 + log_k 8.4 + delta_h -22.5936 kJ + -gamma 0 0 + # Id: 1609942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3Glycine- = Cd(Glycine)3- + log_k 10.7 + delta_h -35.9824 kJ + -gamma 0 0 + # Id: 1609943 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Glycine- + 2H+ = Hg(Glycine)+ + 2H2O + log_k 17 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619941 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + 2Glycine- + 2H+ = Hg(Glycine)2 + 2H2O + log_k 25.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+ + 2Glycine- = Cu(Glycine)2- + log_k 10.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Glycine- = Cu(Glycine)+ + log_k 8.57 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 2319941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Glycine- = Cu(Glycine)2 + log_k 15.7 + delta_h -54.8104 kJ + -gamma 0 0 + # Id: 2319942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Glycine- = Ag(Glycine) + log_k 3.51 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 209941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Glycine- = Ag(Glycine)2- + log_k 6.89 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 209942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Glycine- = Ni(Glycine)+ + log_k 6.15 + delta_h -18.828 kJ + -gamma 0 0 + # Id: 5409941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Glycine- = Ni(Glycine)2 + log_k 11.12 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 5409942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Glycine- = Ni(Glycine)3- + log_k 14.63 + delta_h -62.3416 kJ + -gamma 0 0 + # Id: 5409943 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Glycine- = Co(Glycine)+ + log_k 5.07 + delta_h -12 kJ + -gamma 0 0 + # Id: 2009941 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + 2Glycine- = Co(Glycine)2 + log_k 9.07 + delta_h -26 kJ + -gamma 0 0 + # Id: 2009942 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + 3Glycine- = Co(Glycine)3- + log_k 11.6 + delta_h -41 kJ + -gamma 0 0 + # Id: 2009943 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + Glycine- + H2O = CoOH(Glycine) + H+ + log_k -5.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009944 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Fe+2 + Glycine- = Fe(Glycine)+ + log_k 4.31 + delta_h -15.0624 kJ + -gamma 0 0 + # Id: 2809941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Glycine- = Fe(Glycine)2 + log_k 8.29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Glycine- = Fe(Glycine)+2 + log_k 9.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Glycine- + H+ = FeH(Glycine)+3 + log_k 11.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Glycine- = Mn(Glycine)+ + log_k 3.19 + delta_h -1.2552 kJ + -gamma 0 0 + # Id: 4709941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Glycine- = Mn(Glycine)2 + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Glycine- + 2H+ = Cr(Glycine)+2 + 2H2O + log_k 18.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119941 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Glycine- + 2H+ = Cr(Glycine)2+ + 2H2O + log_k 25.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 3Glycine- + 2H+ = Cr(Glycine)3 + 2H2O + log_k 31.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119943 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mg+2 + Glycine- = Mg(Glycine)+ + log_k 2.08 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 4609941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glycine- = Ca(Glycine)+ + log_k 1.39 + delta_h -4.184 kJ + -gamma 0 0 + # Id: 1509941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glycine- + H+ = CaH(Glycine)+2 + log_k 10.1 + delta_h -35.9824 kJ + -gamma 0 0 + # Id: 1509942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Glycine- = Sr(Glycine)+ + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009941 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ba+2 + Glycine- = Ba(Glycine)+ + log_k 0.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Salicylate-2 = H(Salicylate)- + log_k 13.7 + delta_h -35.7732 kJ + -gamma 0 0 + # Id: 3309951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Salicylate-2 = H2(Salicylate) + log_k 16.8 + delta_h -38.7857 kJ + -gamma 0 0 + # Id: 3309952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Salicylate-2 = Zn(Salicylate) + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509951 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+ + log_k 15.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Salicylate-2 = Cd(Salicylate) + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+ + log_k 16 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Salicylate-2 = Cu(Salicylate) + log_k 11.3 + delta_h -17.9912 kJ + -gamma 0 0 + # Id: 2319951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Salicylate-2 = Cu(Salicylate)2-2 + log_k 19.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+ + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319953 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Salicylate-2 = Ni(Salicylate) + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Salicylate-2 = Ni(Salicylate)2-2 + log_k 12.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409952 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Salicylate-2 = Co(Salicylate) + log_k 7.4289 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009951 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Co+2 + 2Salicylate-2 = Co(Salicylate)2-2 + log_k 11.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009952 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+2 + Salicylate-2 = Fe(Salicylate) + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Salicylate-2 = Fe(Salicylate)2-2 + log_k 11.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Salicylate-2 = Fe(Salicylate)+ + log_k 17.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + 2Salicylate-2 = Fe(Salicylate)2- + log_k 29.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Salicylate-2 = Mn(Salicylate) + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Salicylate-2 = Mn(Salicylate)2-2 + log_k 10.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Salicylate-2 = Be(Salicylate) + log_k 13.3889 + delta_h -31.7732 kJ + -gamma 0 0 + # Id: 1109951 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Be+2 + 2Salicylate-2 = Be(Salicylate)2-2 + log_k 23.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109952 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mg+2 + Salicylate-2 = Mg(Salicylate) + log_k 5.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+ + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609952 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ca+2 + Salicylate-2 = Ca(Salicylate) + log_k 4.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+ + log_k 14.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+ + log_k 13.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009951 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Glutamate-2 = H(Glutamate)- + log_k 9.96 + delta_h -41.0032 kJ + -gamma 0 0 + # Id: 3309961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Glutamate-2 = H2(Glutamate) + log_k 14.26 + delta_h -43.5136 kJ + -gamma 0 0 + # Id: 3309962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Glutamate-2 = H3(Glutamate)+ + log_k 16.42 + delta_h -46.8608 kJ + -gamma 0 0 + # Id: 3309963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Glutamate-2 = Pb(Glutamate) + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2Glutamate-2 = Pb(Glutamate)2-2 + log_k 8.61 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+ + log_k 14.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2 + log_k 13.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 309961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Glutamate-2 = Zn(Glutamate) + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Glutamate-2 = Zn(Glutamate)2-2 + log_k 9.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Glutamate-2 = Zn(Glutamate)3-4 + log_k 9.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Glutamate-2 = Cd(Glutamate) + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Glutamate-2 = Cd(Glutamate)2-2 + log_k 7.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Glutamate-2 + 2H+ = Hg(Glutamate) + 2H2O + log_k 19.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + 2Glutamate-2 + 2H+ = Hg(Glutamate)2-2 + 2H2O + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+2 + Glutamate-2 = Cu(Glutamate) + log_k 9.17 + delta_h -20.92 kJ + -gamma 0 0 + # Id: 2319961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Glutamate-2 = Cu(Glutamate)2-2 + log_k 15.78 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 2319962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+ + log_k 13.3 + delta_h -28.0328 kJ + -gamma 0 0 + # Id: 2319963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Glutamate-2 = Ag(Glutamate)- + log_k 4.22 + delta_h 0 kJ + -gamma 0 0 + # Id: 209961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Glutamate-2 = Ag(Glutamate)2-3 + log_k 7.36 + delta_h 0 kJ + -gamma 0 0 + # Id: 209962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2Ag+ + Glutamate-2 = Ag2(Glutamate) + log_k 3.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 209963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Glutamate-2 = Ni(Glutamate) + log_k 6.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Glutamate-2 = Ni(Glutamate)2-2 + log_k 10.7 + delta_h -30.9616 kJ + -gamma 0 0 + # Id: 5409962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Glutamate-2 = Co(Glutamate) + log_k 5.4178 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009961 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+2 + 2Glutamate-2 = Co(Glutamate)2-2 + log_k 8.7178 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009962 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mn+2 + Glutamate-2 = Mn(Glutamate) + log_k 4.95 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mn+2 + 2Glutamate-2 = Mn(Glutamate)2-2 + log_k 8.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Glutamate-2 + 2H+ = Cr(Glutamate)+ + 2H2O + log_k 22.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Glutamate-2 + 2H+ = Cr(Glutamate)2- + 2H2O + log_k 30.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Glutamate-2 + 3H+ = CrH(Glutamate)+2 + 2H2O + log_k 25.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mg+2 + Glutamate-2 = Mg(Glutamate) + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glutamate-2 = Ca(Glutamate) + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+ + log_k 11.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Glutamate-2 = Sr(Glutamate) + log_k 2.2278 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009961 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Glutamate-2 = Ba(Glutamate) + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Phthalate-2 = H(Phthalate)- + log_k 5.408 + delta_h 2.1757 kJ + -gamma 0 0 + # Id: 3309971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Phthalate-2 = H2(Phthalate) + log_k 8.358 + delta_h 4.8534 kJ + -gamma 0 0 + # Id: 3309972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Phthalate-2 = Pb(Phthalate) + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2Phthalate-2 = Pb(Phthalate)2-2 + log_k 4.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+ + log_k 6.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009973 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Phthalate-2 = Al(Phthalate)+ + log_k 4.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 309971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2Phthalate-2 = Al(Phthalate)2- + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 309972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Phthalate-2 = Zn(Phthalate) + log_k 2.91 + delta_h 13.3888 kJ + -gamma 0 0 + # Id: 9509971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Phthalate-2 = Zn(Phthalate)2-2 + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Phthalate-2 = Cd(Phthalate) + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+ + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609973 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Phthalate-2 = Cd(Phthalate)2-2 + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Phthalate-2 = Cu(Phthalate) + log_k 4.02 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 2319971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+ + log_k 7.1 + delta_h 3.8493 kJ + -gamma 0 0 + # Id: 2319970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Phthalate-2 = Cu(Phthalate)2-2 + log_k 5.3 + delta_h 15.8992 kJ + -gamma 0 0 + # Id: 2319972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Phthalate-2 = Ni(Phthalate) + log_k 2.95 + delta_h 7.5312 kJ + -gamma 0 0 + # Id: 5409971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+ + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Phthalate-2 = Co(Phthalate) + log_k 2.83 + delta_h 7.9 kJ + -gamma 0 0 + # Id: 2009971 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+ + log_k 7.227 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009972 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Mn+2 + Phthalate-2 = Mn(Phthalate) + log_k 2.74 + delta_h 10.0416 kJ + -gamma 0 0 + # Id: 4709971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Phthalate-2 + 2H+ = Cr(Phthalate)+ + 2H2O + log_k 16.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Phthalate-2 + 2H+ = Cr(Phthalate)2- + 2H2O + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119972 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 3Phthalate-2 + 2H+ = Cr(Phthalate)3-3 + 2H2O + log_k 23.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119973 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Be+2 + Phthalate-2 = Be(Phthalate) + log_k 4.8278 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109971 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Be+2 + 2Phthalate-2 = Be(Phthalate)2-2 + log_k 6.5478 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109972 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mg+2 + Phthalate-2 = Mg(Phthalate) + log_k 2.49 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ca+2 + Phthalate-2 = Ca(Phthalate) + log_k 2.45 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+ + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Phthalate-2 = Ba(Phthalate) + log_k 2.33 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Phthalate-2 = Na(Phthalate)- + log_k 0.8 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 5009970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +K+ + Phthalate-2 = K(Phthalate)- + log_k 0.7 + delta_h 3.7656 kJ + -gamma 0 0 + # Id: 4109971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +PHASES +Sulfur + S + H+ + 2e- = HS- + log_k -2.1449 + delta_h -16.3 kJ +Semetal(hex + Se + H+ + 2e- = HSe- + log_k -7.7084 + delta_h 15.9 kJ +Semetal(am) + Se + H+ + 2e- = HSe- + log_k -7.1099 + delta_h 10.8784 kJ +Sbmetal + Sb + 3H2O = Sb(OH)3 + 3H+ + 3e- + log_k -11.6889 + delta_h 83.89 kJ +Snmetal(wht) + Sn + 2H2O = Sn(OH)2 + 2H+ + 2e- + log_k -2.3266 + delta_h -0 kJ +Pbmetal + Pb = Pb+2 + 2e- + log_k 4.2462 + delta_h 0.92 kJ +Tlmetal + Tl = Tl+ + e- + log_k 5.6762 + delta_h 5.36 kJ +Znmetal + Zn = Zn+2 + 2e- + log_k 25.7886 + delta_h -153.39 kJ +Cdmetal(alpha) + Cd = Cd+2 + 2e- + log_k 13.5147 + delta_h -75.33 kJ +Cdmetal(gamma) + Cd = Cd+2 + 2e- + log_k 13.618 + delta_h -75.92 kJ +Hgmetal(l) + Hg = 0.5Hg2+2 + e- + log_k -13.4517 + delta_h 83.435 kJ +Cumetal + Cu = Cu+ + e- + log_k -8.756 + delta_h 71.67 kJ +Agmetal + Ag = Ag+ + e- + log_k -13.5065 + delta_h 105.79 kJ +Crmetal + Cr = Cr+2 + 2e- + log_k 30.4831 + delta_h -172 kJ +Vmetal + V = V+3 + 3e- + log_k 44.0253 + delta_h -259 kJ +Stibnite + Sb2S3 + 6H2O = 2Sb(OH)3 + 3H+ + 3HS- + log_k -50.46 + delta_h 293.78 kJ +Orpiment + As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ + log_k -61.0663 + delta_h 350.68 kJ +Realgar + AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- + log_k -19.747 + delta_h 127.8 kJ +SnS + SnS + 2H2O = Sn(OH)2 + H+ + HS- + log_k -19.114 + delta_h -0 kJ +SnS2 + SnS2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HS- + log_k -57.4538 + delta_h -0 kJ +Galena + PbS + H+ = Pb+2 + HS- + log_k -13.97 + delta_h 80 kJ +Tl2S + Tl2S + H+ = 2Tl+ + HS- + log_k -7.19 + delta_h 91.52 kJ +ZnS(am) + ZnS + H+ = Zn+2 + HS- + log_k -9.052 + delta_h 15.3553 kJ +Sphalerite + ZnS + H+ = Zn+2 + HS- + log_k -11.45 + delta_h 30 kJ +Wurtzite + ZnS + H+ = Zn+2 + HS- + log_k -8.95 + delta_h 21.171 kJ +Greenockite + CdS + H+ = Cd+2 + HS- + log_k -14.36 + delta_h 55 kJ +Hg2S + Hg2S + H+ = Hg2+2 + HS- + log_k -11.6765 + delta_h 69.7473 kJ +Cinnabar + HgS + 2H2O = Hg(OH)2 + H+ + HS- + log_k -45.694 + delta_h 253.76 kJ +Metacinnabar + HgS + 2H2O = Hg(OH)2 + H+ + HS- + log_k -45.094 + delta_h 253.72 kJ +Chalcocite + Cu2S + H+ = 2Cu+ + HS- + log_k -34.92 + delta_h 168 kJ +Djurleite + Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- + log_k -33.92 + delta_h 200.334 kJ +Anilite + Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- + log_k -31.878 + delta_h 182.15 kJ +BlaubleiII + Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- + log_k -27.279 + delta_h -0 kJ +BlaubleiI + Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- + log_k -24.162 + delta_h -0 kJ +Covellite + CuS + H+ = Cu+2 + HS- + log_k -22.3 + delta_h 97 kJ +Chalcopyrite + CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- + log_k -35.27 + delta_h 148.448 kJ +Acanthite + Ag2S + H+ = 2Ag+ + HS- + log_k -36.22 + delta_h 227 kJ +NiS(alpha) + NiS + H+ = Ni+2 + HS- + log_k -5.6 + delta_h -0 kJ +NiS(beta) + NiS + H+ = Ni+2 + HS- + log_k -11.1 + delta_h -0 kJ +NiS(gamma) + NiS + H+ = Ni+2 + HS- + log_k -12.8 + delta_h -0 kJ +CoS(alpha) + CoS + H+ = Co+2 + HS- + log_k -7.44 + delta_h -0 kJ +CoS(beta) + CoS + H+ = Co+2 + HS- + log_k -11.07 + delta_h -0 kJ +FeS(ppt) + FeS + H+ = Fe+2 + HS- + log_k -2.95 + delta_h -11 kJ +Greigite + Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- + log_k -45.035 + delta_h -0 kJ +Mackinawite + FeS + H+ = Fe+2 + HS- + log_k -3.6 + delta_h -0 kJ +Pyrite + FeS2 + 2H+ + 2e- = Fe+2 + 2HS- + log_k -18.5082 + delta_h 49.844 kJ +MnS(grn) + MnS + H+ = Mn+2 + HS- + log_k 0.17 + delta_h -32 kJ +MnS(pnk) + MnS + H+ = Mn+2 + HS- + log_k 3.34 + delta_h -0 kJ +MoS2 + MoS2 + 4H2O = MoO4-2 + 6H+ + 2HS- + 2e- + log_k -70.2596 + delta_h 389.02 kJ +BeS + BeS + H+ = Be+2 + HS- + log_k 19.38 + delta_h -0 kJ +BaS + BaS + H+ = Ba+2 + HS- + log_k 16.18 + delta_h -0 kJ +Hg2(Cyanide)2 + Hg2(Cyanide)2 = Hg2+2 + 2Cyanide- + log_k -39.3 + delta_h -0 kJ +CuCyanide + CuCyanide = Cu+ + Cyanide- + log_k -19.5 + delta_h -19 kJ +AgCyanide + AgCyanide = Ag+ + Cyanide- + log_k -15.74 + delta_h 110.395 kJ +Ag2(Cyanide)2 + Ag2(Cyanide)2 = 2Ag+ + 2Cyanide- + log_k -11.3289 + delta_h -0 kJ +NaCyanide(cubic) + NaCyanide = Cyanide- + Na+ + log_k 1.6012 + delta_h 0.969 kJ +KCyanide(cubic) + KCyanide = Cyanide- + K+ + log_k 1.4188 + delta_h 11.93 kJ +Pb2Fe(Cyanide)6 + Pb2Fe(Cyanide)6 = 2Pb+2 + Fe+2 + 6Cyanide- + log_k -53.42 + delta_h -0 kJ +Zn2Fe(Cyanide)6 + Zn2Fe(Cyanide)6 = 2Zn+2 + Fe+2 + 6Cyanide- + log_k -51.08 + delta_h -0 kJ +Cd2Fe(Cyanide)6 + Cd2Fe(Cyanide)6 = 2Cd+2 + Fe+2 + 6Cyanide- + log_k -52.78 + delta_h -0 kJ +Ag4Fe(Cyanide)6 + Ag4Fe(Cyanide)6 = 4Ag+ + Fe+2 + 6Cyanide- + log_k -79.47 + delta_h -0 kJ +Ag3Fe(Cyanide)6 + Ag3Fe(Cyanide)6 = 3Ag+ + Fe+3 + 6Cyanide- + log_k -72.7867 + delta_h -0 kJ +Mn3(Fe(Cyanide)6)2 + Mn3(Fe(Cyanide)6)2 = 3Mn+2 + 2Fe+3 + 12Cyanide- + log_k -105.4 + delta_h -0 kJ +Sb2Se3 + Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+ + log_k -67.7571 + delta_h 343.046 kJ +SnSe + SnSe + 2H2O = Sn(OH)2 + H+ + HSe- + log_k -30.494 + delta_h -0 kJ +SnSe2 + SnSe2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HSe- + log_k -65.1189 + delta_h -0 kJ +Clausthalite + PbSe + H+ = Pb+2 + HSe- + log_k -27.1 + delta_h 119.72 kJ +Tl2Se + Tl2Se + H+ = 2Tl+ + HSe- + log_k -18.1 + delta_h 85.62 kJ +ZnSe + ZnSe + H+ = Zn+2 + HSe- + log_k -14.4 + delta_h 25.51 kJ +CdSe + CdSe + H+ = Cd+2 + HSe- + log_k -20.2 + delta_h 75.9814 kJ +HgSe + HgSe + 2H2O = Hg(OH)2 + H+ + HSe- + log_k -55.694 + delta_h -0 kJ +Cu2Se(alpha) + Cu2Se + H+ = 2Cu+ + HSe- + log_k -45.8 + delta_h 214.263 kJ +Cu3Se2 + Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2 + log_k -63.4911 + delta_h 340.327 kJ +CuSe + CuSe + H+ = Cu+2 + HSe- + log_k -33.1 + delta_h 121.127 kJ +CuSe2 + CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2 + log_k -33.3655 + delta_h 140.582 kJ +Ag2Se + Ag2Se + H+ = 2Ag+ + HSe- + log_k -48.7 + delta_h 265.48 kJ +NiSe + NiSe + H+ = Ni+2 + HSe- + log_k -17.7 + delta_h -0 kJ +CoSe + CoSe + H+ = Co+2 + HSe- + log_k -16.2 + delta_h -0 kJ +FeSe + FeSe + H+ = Fe+2 + HSe- + log_k -11 + delta_h 2.092 kJ +Ferroselite + FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2 + log_k -18.5959 + delta_h 47.2792 kJ +MnSe + MnSe + H+ = Mn+2 + HSe- + log_k 3.5 + delta_h -98.15 kJ +AlSb + AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+ + log_k 65.6241 + delta_h -0 kJ +ZnSb + ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+ + log_k 11.0138 + delta_h -54.8773 kJ +CdSb + CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2 + log_k -0.3501 + delta_h 22.36 kJ +Cu2Sb:3H2O + Cu2Sb:3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2 + log_k -34.8827 + delta_h 233.237 kJ +Cu3Sb + Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+ + log_k -42.5937 + delta_h 308.131 kJ +#Ag4Sb +# Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ +# log_k -56.1818 +# delta_h -0 kJ +Breithauptite + NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2 + log_k -18.5225 + delta_h 96.0019 kJ +MnSb + MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+ + log_k -2.9099 + delta_h 21.1083 kJ +Mn2Sb + Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+ + log_k 61.0796 + delta_h -0 kJ +USb2 + USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+ + log_k 29.5771 + delta_h -103.56 kJ +U3Sb4 + U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+ + log_k 152.383 + delta_h -986.04 kJ +Mg2Sb3 + Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e- + log_k 74.6838 + delta_h -0 kJ +Ca3Sb2 + Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e- + log_k 142.974 + delta_h -732.744 kJ +NaSb + NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e- + log_k 23.1658 + delta_h -93.45 kJ +Na3Sb + Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e- + log_k 94.4517 + delta_h -432.13 kJ +SeO2 + SeO2 + H2O = HSeO3- + H+ + log_k 0.1246 + delta_h 1.4016 kJ +SeO3 + SeO3 + H2O = SeO4-2 + 2H+ + log_k 21.044 + delta_h -146.377 kJ +Sb2O5 + Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+ + log_k -9.6674 + delta_h -0 kJ +SbO2 + SbO2 + 4H2O = Sb(OH)6- + e- + 2H+ + log_k -27.8241 + delta_h -0 kJ +Sb2O4 + Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3 + log_k 3.4021 + delta_h -68.04 kJ +Sb4O6(cubic) + Sb4O6 + 6H2O = 4Sb(OH)3 + log_k -18.2612 + delta_h 61.1801 kJ +Sb4O6(orth) + Sb4O6 + 6H2O = 4Sb(OH)3 + log_k -17.9012 + delta_h 37.6801 kJ +Sb(OH)3 + Sb(OH)3 = Sb(OH)3 + log_k -7.1099 + delta_h 30.1248 kJ +Senarmontite + Sb2O3 + 3H2O = 2Sb(OH)3 + log_k -12.3654 + delta_h 30.6478 kJ +Valentinite + Sb2O3 + 3H2O = 2Sb(OH)3 + log_k -8.4806 + delta_h 19.0163 kJ +Chalcedony + SiO2 + 2H2O = H4SiO4 + log_k -3.55 + delta_h 19.7 kJ +Cristobalite + SiO2 + 2H2O = H4SiO4 + log_k -3.35 + delta_h 20.006 kJ +Quartz + SiO2 + 2H2O = H4SiO4 + log_k -4 + delta_h 22.36 kJ +SiO2(am-gel) + SiO2 + 2H2O = H4SiO4 + log_k -2.71 + delta_h 14 kJ +SiO2(am-ppt) + SiO2 + 2H2O = H4SiO4 + log_k -2.74 + delta_h 15.15 kJ +SnO + SnO + H2O = Sn(OH)2 + log_k -4.9141 + delta_h -0 kJ +SnO2 + SnO2 + 4H2O = Sn(OH)6-2 + 2H+ + log_k -28.9749 + delta_h -0 kJ +Sn(OH)2 + Sn(OH)2 = Sn(OH)2 + log_k -5.4309 + delta_h -0 kJ +Sn(OH)4 + Sn(OH)4 + 2H2O = Sn(OH)6-2 + 2H+ + log_k -22.2808 + delta_h -0 kJ +H2Sn(OH)6 + H2Sn(OH)6 = Sn(OH)6-2 + 2H+ + log_k -23.5281 + delta_h -0 kJ +Massicot + PbO + 2H+ = Pb+2 + H2O + log_k 12.894 + delta_h -66.848 kJ +Litharge + PbO + 2H+ = Pb+2 + H2O + log_k 12.694 + delta_h -65.501 kJ +PbO:0.3H2O + PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O + log_k 12.98 + delta_h -0 kJ +Plattnerite + PbO2 + 4H+ + 2e- = Pb+2 + 2H2O + log_k 49.6001 + delta_h -296.27 kJ +Pb(OH)2 + Pb(OH)2 + 2H+ = Pb+2 + 2H2O + log_k 8.15 + delta_h -58.5342 kJ +Pb2O(OH)2 + Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O + log_k 26.188 + delta_h -0 kJ +Al(OH)3(am) + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 10.8 + delta_h -111 kJ +Boehmite + AlOOH + 3H+ = Al+3 + 2H2O + log_k 8.578 + delta_h -117.696 kJ +Diaspore + AlOOH + 3H+ = Al+3 + 2H2O + log_k 6.873 + delta_h -103.052 kJ +Gibbsite + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 8.291 + delta_h -95.3952 kJ +Tl2O + Tl2O + 2H+ = 2Tl+ + H2O + log_k 27.0915 + delta_h -96.41 kJ +TlOH + TlOH + H+ = Tl+ + H2O + log_k 12.9186 + delta_h -41.57 kJ +Avicennite + Tl2O3 + 3H2O = 2Tl(OH)3 + log_k -13 + delta_h -0 kJ +Tl(OH)3 + Tl(OH)3 = Tl(OH)3 + log_k -5.441 + delta_h -0 kJ +Zn(OH)2(am) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 12.474 + delta_h -80.62 kJ +Zn(OH)2 + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 12.2 + delta_h -0 kJ +Zn(OH)2(beta) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.754 + delta_h -83.14 kJ +Zn(OH)2(gamma) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.734 + delta_h -0 kJ +Zn(OH)2(epsilon) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.534 + delta_h -81.8 kJ +ZnO(active) + ZnO + 2H+ = Zn+2 + H2O + log_k 11.1884 + delta_h -88.76 kJ +Zincite + ZnO + 2H+ = Zn+2 + H2O + log_k 11.334 + delta_h -89.62 kJ +Cd(OH)2(am) + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.73 + delta_h -86.9017 kJ +Cd(OH)2 + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.644 + delta_h -94.62 kJ +Monteponite + CdO + 2H+ = Cd+2 + H2O + log_k 15.1034 + delta_h -103.4 kJ +Hg2(OH)2 + Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O + log_k 5.2603 + delta_h -0 kJ +Montroydite + HgO + H2O = Hg(OH)2 + log_k -3.64 + delta_h -38.9 kJ +Hg(OH)2 + Hg(OH)2 = Hg(OH)2 + log_k -3.4963 + delta_h -0 kJ +Cuprite + Cu2O + 2H+ = 2Cu+ + H2O + log_k -1.406 + delta_h -124.02 kJ +Cu(OH)2 + Cu(OH)2 + 2H+ = Cu+2 + 2H2O + log_k 8.674 + delta_h -56.42 kJ +Tenorite + CuO + 2H+ = Cu+2 + H2O + log_k 7.644 + delta_h -64.867 kJ +Ag2O + Ag2O + 2H+ = 2Ag+ + H2O + log_k 12.574 + delta_h -45.62 kJ +Ni(OH)2 + Ni(OH)2 + 2H+ = Ni+2 + 2H2O + log_k 12.794 + delta_h -95.96 kJ +Bunsenite + NiO + 2H+ = Ni+2 + H2O + log_k 12.4456 + delta_h -100.13 kJ +CoO + CoO + 2H+ = Co+2 + H2O + log_k 13.5864 + delta_h -106.295 kJ +Co(OH)2 + Co(OH)2 + 2H+ = Co+2 + 2H2O + log_k 13.094 + delta_h -0 kJ +Co(OH)3 + Co(OH)3 + 3H+ = Co+3 + 3H2O + log_k -2.309 + delta_h -92.43 kJ +#Wustite-0.11 +# WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O +# log_k 11.6879 +# delta_h -103.938 kJ +Fe(OH)2 + Fe(OH)2 + 2H+ = Fe+2 + 2H2O + log_k 13.564 + delta_h -0 kJ +Ferrihydrite + Fe(OH)3 + 3H+ = Fe+3 + 3H2O + log_k 3.191 + delta_h -73.374 kJ +Fe3(OH)8 + Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O + log_k 20.222 + delta_h -0 kJ +Goethite + FeOOH + 3H+ = Fe+3 + 2H2O + log_k 0.491 + delta_h -60.5843 kJ +Pyrolusite + MnO2 + 4H+ + 2e- = Mn+2 + 2H2O + log_k 41.38 + delta_h -272 kJ +Birnessite + MnO2 + 4H+ + e- = Mn+3 + 2H2O + log_k 18.091 + delta_h -0 kJ +Nsutite + MnO2 + 4H+ + e- = Mn+3 + 2H2O + log_k 17.504 + delta_h -0 kJ +Pyrochroite + Mn(OH)2 + 2H+ = Mn+2 + 2H2O + log_k 15.194 + delta_h -97.0099 kJ +Manganite + MnOOH + 3H+ + e- = Mn+2 + 2H2O + log_k 25.34 + delta_h -0 kJ +Cr(OH)2 + Cr(OH)2 + 2H+ = Cr+2 + 2H2O + log_k 10.8189 + delta_h -35.6058 kJ +Cr(OH)3(am) + Cr(OH)3 + H+ = Cr(OH)2+ + H2O + log_k -0.75 + delta_h -0 kJ +Cr(OH)3 + Cr(OH)3 + H+ = Cr(OH)2+ + H2O + log_k 1.3355 + delta_h -29.7692 kJ +CrO3 + CrO3 + H2O = CrO4-2 + 2H+ + log_k -3.2105 + delta_h -5.2091 kJ +MoO3 + MoO3 + H2O = MoO4-2 + 2H+ + log_k -8 + delta_h -0 kJ +VO + VO + 2H+ = V+3 + H2O + e- + log_k 14.7563 + delta_h -113.041 kJ +V(OH)3 + V(OH)3 + 3H+ = V+3 + 3H2O + log_k 7.591 + delta_h -0 kJ +VO(OH)2 + VO(OH)2 + 2H+ = VO+2 + 2H2O + log_k 5.1506 + delta_h -0 kJ +Uraninite + UO2 + 4H+ = U+4 + 2H2O + log_k -4.6693 + delta_h -77.86 kJ +UO2(am) + UO2 + 4H+ = U+4 + 2H2O + log_k 0.934 + delta_h -109.746 kJ +UO3 + UO3 + 2H+ = UO2+2 + H2O + log_k 7.7 + delta_h -81.0299 kJ +Gummite + UO3 + 2H+ = UO2+2 + H2O + log_k 7.6718 + delta_h -81.0299 kJ +UO2(OH)2(beta) + UO2(OH)2 + 2H+ = UO2+2 + 2H2O + log_k 5.6116 + delta_h -56.7599 kJ +Schoepite + UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O + log_k 5.994 + delta_h -49.79 kJ +Be(OH)2(am) + Be(OH)2 + 2H+ = Be+2 + 2H2O + log_k 7.194 + delta_h -0 kJ +Be(OH)2(alpha) + Be(OH)2 + 2H+ = Be+2 + 2H2O + log_k 6.894 + delta_h -0 kJ +Be(OH)2(beta) + Be(OH)2 + 2H+ = Be+2 + 2H2O + log_k 6.494 + delta_h -0 kJ +Brucite + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + log_k 16.844 + delta_h -113.996 kJ +Periclase + MgO + 2H+ = Mg+2 + H2O + log_k 21.5841 + delta_h -151.23 kJ +Mg(OH)2(active) + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + log_k 18.794 + delta_h -0 kJ +Lime + CaO + 2H+ = Ca+2 + H2O + log_k 32.6993 + delta_h -193.91 kJ +Portlandite + Ca(OH)2 + 2H+ = Ca+2 + 2H2O + log_k 22.804 + delta_h -128.62 kJ +Ba(OH)2:8H2O + Ba(OH)2:8H2O + 2H+ = Ba+2 + 10H2O + log_k 24.394 + delta_h -54.32 kJ +Cu(SbO3)2 + Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2 + log_k 45.2105 + delta_h -0 kJ +Arsenolite + As4O6 + 6H2O = 4H3AsO3 + log_k -2.76 + delta_h 59.9567 kJ +Claudetite + As4O6 + 6H2O = 4H3AsO3 + log_k -3.065 + delta_h 55.6054 kJ +As2O5 + As2O5 + 3H2O = 2H3AsO4 + log_k 6.7061 + delta_h -22.64 kJ +Pb2O3 + Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O + log_k 61.04 + delta_h -0 kJ +Minium + Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O + log_k 73.5219 + delta_h -421.874 kJ +Al2O3 + Al2O3 + 6H+ = 2Al+3 + 3H2O + log_k 19.6524 + delta_h -258.59 kJ +Co3O4 + Co3O4 + 8H+ = Co+2 + 2Co+3 + 4H2O + log_k -10.4956 + delta_h -107.5 kJ +CoFe2O4 + CoFe2O4 + 8H+ = Co+2 + 2Fe+3 + 4H2O + log_k -3.5281 + delta_h -158.82 kJ +Magnetite + Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O + log_k 3.4028 + delta_h -208.526 kJ +Hercynite + FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O + log_k 22.893 + delta_h -313.92 kJ +Hematite + Fe2O3 + 6H+ = 2Fe+3 + 3H2O + log_k -1.418 + delta_h -128.987 kJ +Maghemite + Fe2O3 + 6H+ = 2Fe+3 + 3H2O + log_k 6.386 + delta_h -0 kJ +Lepidocrocite + FeOOH + 3H+ = Fe+3 + 2H2O + log_k 1.371 + delta_h -0 kJ +Hausmannite + Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O + log_k 61.03 + delta_h -421 kJ +Bixbyite + Mn2O3 + 6H+ = 2Mn+3 + 3H2O + log_k -0.6445 + delta_h -124.49 kJ +Cr2O3 + Cr2O3 + H2O + 2H+ = 2Cr(OH)2+ + log_k -2.3576 + delta_h -50.731 kJ +#V2O3 +# V2O3 + 3H+ = V+3 + 1.5H2O +# log_k 4.9 +# delta_h -82.5085 kJ +V3O5 + V3O5 + 4H+ = 3VO+2 + 2H2O + 2e- + log_k 1.8361 + delta_h -98.46 kJ +#V2O4 +# V2O4 + 2H+ = VO+2 + H2O +# log_k 4.27 +# delta_h -58.8689 kJ +V4O7 + V4O7 + 6H+ = 4VO+2 + 3H2O + 2e- + log_k 7.1865 + delta_h -163.89 kJ +V6O13 + V6O13 + 2H+ = 6VO2+ + H2O + 4e- + log_k -60.86 + delta_h 271.5 kJ +V2O5 + V2O5 + 2H+ = 2VO2+ + H2O + log_k -1.36 + delta_h 34 kJ +U4O9 + U4O9 + 18H+ + 2e- = 4U+4 + 9H2O + log_k -3.0198 + delta_h -426.87 kJ +U3O8 + U3O8 + 16H+ + 4e- = 3U+4 + 8H2O + log_k 21.0834 + delta_h -485.44 kJ +Spinel + MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O + log_k 36.8476 + delta_h -388.012 kJ +Magnesioferrite + Fe2MgO4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O + log_k 16.8597 + delta_h -278.92 kJ +Natron + Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O + log_k -1.311 + delta_h 65.8771 kJ +Cuprousferrite + CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O + log_k -8.9171 + delta_h -15.89 kJ +Cupricferrite + CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O + log_k 5.9882 + delta_h -210.21 kJ +FeCr2O4 + FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2 + log_k 7.2003 + delta_h -140.4 kJ +MgCr2O4 + MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2 + log_k 16.2007 + delta_h -179.4 kJ +SbF3 + SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F- + log_k -10.2251 + delta_h -6.7279 kJ +PbF2 + PbF2 = Pb+2 + 2F- + log_k -7.44 + delta_h 20 kJ +ZnF2 + ZnF2 = Zn+2 + 2F- + log_k -0.5343 + delta_h -59.69 kJ +CdF2 + CdF2 = Cd+2 + 2F- + log_k -1.2124 + delta_h -46.22 kJ +Hg2F2 + Hg2F2 = Hg2+2 + 2F- + log_k -10.3623 + delta_h -18.486 kJ +CuF + CuF = Cu+ + F- + log_k -4.9056 + delta_h 16.648 kJ +CuF2 + CuF2 = Cu+2 + 2F- + log_k 1.115 + delta_h -66.901 kJ +CuF2:2H2O + CuF2:2H2O = Cu+2 + 2F- + 2H2O + log_k -4.55 + delta_h -15.2716 kJ +AgF:4H2O + AgF:4H2O = Ag+ + F- + 4H2O + log_k 1.0491 + delta_h 15.4202 kJ +CoF2 + CoF2 = Co+2 + 2F- + log_k -1.5969 + delta_h -57.368 kJ +CoF3 + CoF3 = Co+3 + 3F- + log_k -1.4581 + delta_h -123.692 kJ +CrF3 + CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+ + log_k -11.3367 + delta_h -23.3901 kJ +VF4 + VF4 + H2O = VO+2 + 4F- + 2H+ + log_k 14.93 + delta_h -199.117 kJ +UF4 + UF4 = U+4 + 4F- + log_k -29.5371 + delta_h -79.0776 kJ +UF4:2.5H2O + UF4:2.5H2O = U+4 + 4F- + 2.5H2O + log_k -32.7179 + delta_h 24.325 kJ +MgF2 + MgF2 = Mg+2 + 2F- + log_k -8.13 + delta_h -8 kJ +Fluorite + CaF2 = Ca+2 + 2F- + log_k -10.5 + delta_h 8 kJ +SrF2 + SrF2 = Sr+2 + 2F- + log_k -8.58 + delta_h 4 kJ +BaF2 + BaF2 = Ba+2 + 2F- + log_k -5.82 + delta_h 4 kJ +Cryolite + Na3AlF6 = 3Na+ + Al+3 + 6F- + log_k -33.84 + delta_h 38 kJ +SbCl3 + SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+ + log_k 0.5719 + delta_h -35.18 kJ +SnCl2 + SnCl2 + 2H2O = Sn(OH)2 + 2H+ + 2Cl- + log_k -9.2752 + delta_h -0 kJ +Cotunnite + PbCl2 = Pb+2 + 2Cl- + log_k -4.78 + delta_h 26.166 kJ +Matlockite + PbClF = Pb+2 + Cl- + F- + log_k -8.9733 + delta_h 33.19 kJ +Phosgenite + PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 + log_k -19.81 + delta_h -0 kJ +Laurionite + PbOHCl + H+ = Pb+2 + Cl- + H2O + log_k 0.623 + delta_h -0 kJ +Pb2(OH)3Cl + Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- + log_k 8.793 + delta_h -0 kJ +TlCl + TlCl = Tl+ + Cl- + log_k -3.74 + delta_h 41 kJ +ZnCl2 + ZnCl2 = Zn+2 + 2Cl- + log_k 7.05 + delta_h -72.5 kJ +Zn2(OH)3Cl + Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl- + log_k 15.191 + delta_h -0 kJ +Zn5(OH)8Cl2 + Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- + log_k 38.5 + delta_h -0 kJ +CdCl2 + CdCl2 = Cd+2 + 2Cl- + log_k -0.6588 + delta_h -18.58 kJ +CdCl2:1H2O + CdCl2:1H2O = Cd+2 + 2Cl- + H2O + log_k -1.6932 + delta_h -7.47 kJ +CdCl2:2.5H2O + CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O + log_k -1.913 + delta_h 7.2849 kJ +CdOHCl + CdOHCl + H+ = Cd+2 + H2O + Cl- + log_k 3.5373 + delta_h -30.93 kJ +Calomel + Hg2Cl2 = Hg2+2 + 2Cl- + log_k -17.91 + delta_h 92 kJ +HgCl2 + HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+ + log_k -21.2621 + delta_h 107.82 kJ +Nantokite + CuCl = Cu+ + Cl- + log_k -6.73 + delta_h 42.662 kJ +Melanothallite + CuCl2 = Cu+2 + 2Cl- + log_k 6.2572 + delta_h -63.407 kJ +Atacamite + Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- + log_k 7.391 + delta_h -93.43 kJ +Cerargyrite + AgCl = Ag+ + Cl- + log_k -9.75 + delta_h 65.2 kJ +CoCl2 + CoCl2 = Co+2 + 2Cl- + log_k 8.2672 + delta_h -79.815 kJ +CoCl2:6H2O + CoCl2:6H2O = Co+2 + 2Cl- + 6H2O + log_k 2.5365 + delta_h 8.0598 kJ +(Co(NH3)6)Cl3 + (Co(NH3)6)Cl3 + 6H+ = Co+3 + 6NH4+ + 3Cl- + log_k 20.0317 + delta_h -33.1 kJ +(Co(NH3)5OH2)Cl3 + (Co(NH3)5OH2)Cl3 + 5H+ = Co+3 + 5NH4+ + 3Cl- + H2O + log_k 11.7351 + delta_h -25.37 kJ +(Co(NH3)5Cl)Cl2 + (Co(NH3)5Cl)Cl2 + 5H+ = Co+3 + 5NH4+ + 3Cl- + log_k 4.5102 + delta_h -10.74 kJ +Fe(OH)2.7Cl.3 + Fe(OH)2.7Cl.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl- + log_k -3.04 + delta_h -0 kJ +MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O + log_k 2.7151 + delta_h -10.83 kJ +CrCl2 + CrCl2 = Cr+2 + 2Cl- + log_k 14.0917 + delta_h -110.76 kJ +CrCl3 + CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+ + log_k 15.1145 + delta_h -121.08 kJ +VCl2 + VCl2 = V+3 + 2Cl- + e- + log_k 18.8744 + delta_h -141.16 kJ +VCl3 + VCl3 = V+3 + 3Cl- + log_k 23.4326 + delta_h -179.54 kJ +VOCl + VOCl + 2H+ = V+3 + Cl- + H2O + log_k 11.1524 + delta_h -104.91 kJ +VOCl2 + VOCl2 = VO+2 + 2Cl- + log_k 12.7603 + delta_h -117.76 kJ +VO2Cl + VO2Cl = VO2+ + Cl- + log_k 2.8413 + delta_h -40.28 kJ +Halite + NaCl = Na+ + Cl- + log_k 1.6025 + delta_h 3.7 kJ +SbBr3 + SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+ + log_k 0.9689 + delta_h -20.94 kJ +SnBr2 + SnBr2 + 2H2O = Sn(OH)2 + 2H+ + 2Br- + log_k -9.5443 + delta_h -0 kJ +SnBr4 + SnBr4 + 6H2O = Sn(OH)6-2 + 6H+ + 4Br- + log_k -28.8468 + delta_h -0 kJ +PbBr2 + PbBr2 = Pb+2 + 2Br- + log_k -5.3 + delta_h 35.499 kJ +PbBrF + PbBrF = Pb+2 + Br- + F- + log_k -8.49 + delta_h -0 kJ +TlBr + TlBr = Tl+ + Br- + log_k -5.44 + delta_h 54 kJ +ZnBr2:2H2O + ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O + log_k 5.2005 + delta_h -30.67 kJ +CdBr2:4H2O + CdBr2:4H2O = Cd+2 + 2Br- + 4H2O + log_k -2.425 + delta_h 30.5001 kJ +Hg2Br2 + Hg2Br2 = Hg2+2 + 2Br- + log_k -22.25 + delta_h 133 kJ +HgBr2 + HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ + log_k -25.2734 + delta_h 138.492 kJ +CuBr + CuBr = Cu+ + Br- + log_k -8.3 + delta_h 54.86 kJ +Cu2(OH)3Br + Cu2(OH)3Br + 3H+ = 2Cu+2 + 3H2O + Br- + log_k 7.9085 + delta_h -93.43 kJ +Bromyrite + AgBr = Ag+ + Br- + log_k -12.3 + delta_h 84.5 kJ +(Co(NH3)6)Br3 + (Co(NH3)6)Br3 + 6H+ = Co+3 + 6NH4+ + 3Br- + log_k 18.3142 + delta_h -21.1899 kJ +(Co(NH3)5Cl)Br2 + (Co(NH3)5Cl)Br2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2Br- + log_k 5.0295 + delta_h -6.4 kJ +CrBr3 + CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+ + log_k 19.9086 + delta_h -141.323 kJ +AsI3 + AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ + log_k 4.2307 + delta_h 3.15 kJ +SbI3 + SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I- + log_k -0.538 + delta_h 13.5896 kJ +PbI2 + PbI2 = Pb+2 + 2I- + log_k -8.1 + delta_h 62 kJ +TlI + TlI = Tl+ + I- + log_k -7.23 + delta_h 75 kJ +ZnI2 + ZnI2 = Zn+2 + 2I- + log_k 7.3055 + delta_h -58.92 kJ +CdI2 + CdI2 = Cd+2 + 2I- + log_k -3.5389 + delta_h 13.82 kJ +Hg2I2 + Hg2I2 = Hg2+2 + 2I- + log_k -28.34 + delta_h 163 kJ +Coccinite + HgI2 + 2H2O = Hg(OH)2 + 2H+ + 2I- + log_k -34.9525 + delta_h 210.72 kJ +HgI2:2NH3 + HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+ + log_k -16.2293 + delta_h 132.18 kJ +HgI2:6NH3 + HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+ + log_k 33.7335 + delta_h -90.3599 kJ +CuI + CuI = Cu+ + I- + log_k -12 + delta_h 82.69 kJ +Iodyrite + AgI = Ag+ + I- + log_k -16.08 + delta_h 110 kJ +(Co(NH3)6)I3 + (Co(NH3)6)I3 + 6H+ = Co+3 + 6NH4+ + 3I- + log_k 16.5831 + delta_h -9.6999 kJ +(Co(NH3)5Cl)I2 + (Co(NH3)5Cl)I2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2I- + log_k 5.5981 + delta_h 0.66 kJ +CrI3 + CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+ + log_k 20.4767 + delta_h -134.419 kJ +Cerrusite + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 + delta_h 24.79 kJ +Pb2OCO3 + Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2 + log_k -0.5578 + delta_h -40.8199 kJ +Pb3O2CO3 + Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O + log_k 11.02 + delta_h -110.583 kJ +Hydrocerrusite + Pb3(OH)2(CO3)2 + 2H+ = 3Pb+2 + 2H2O + 2CO3-2 + log_k -18.7705 + delta_h -0 kJ +Pb10(OH)6O(CO3)6 + Pb10(OH)6O(CO3)6 + 8H+ = 10Pb+2 + 6CO3-2 + 7H2O + log_k -8.76 + delta_h -0 kJ +Tl2CO3 + Tl2CO3 = 2Tl+ + CO3-2 + log_k -3.8367 + delta_h 35.49 kJ +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + log_k -10 + delta_h -15.84 kJ +ZnCO3:1H2O + ZnCO3:1H2O = Zn+2 + CO3-2 + H2O + log_k -10.26 + delta_h -0 kJ +Otavite + CdCO3 = Cd+2 + CO3-2 + log_k -12 + delta_h -0.55 kJ +Hg2CO3 + Hg2CO3 = Hg2+2 + CO3-2 + log_k -16.05 + delta_h 45.14 kJ +Hg3O2CO3 + Hg3O2CO3 + 4H2O = 3Hg(OH)2 + 2H+ + CO3-2 + log_k -29.682 + delta_h -0 kJ +CuCO3 + CuCO3 = Cu+2 + CO3-2 + log_k -11.5 + delta_h -0 kJ +Malachite + Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2 + log_k -5.306 + delta_h 76.38 kJ +Azurite + Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2 + log_k -16.906 + delta_h -95.22 kJ +Ag2CO3 + Ag2CO3 = 2Ag+ + CO3-2 + log_k -11.09 + delta_h 42.15 kJ +NiCO3 + NiCO3 = Ni+2 + CO3-2 + log_k -6.87 + delta_h -41.589 kJ +CoCO3 + CoCO3 = Co+2 + CO3-2 + log_k -9.98 + delta_h -12.7612 kJ +Siderite + FeCO3 = Fe+2 + CO3-2 + log_k -10.24 + delta_h -16 kJ +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + log_k -10.58 + delta_h -1.88 kJ +Rutherfordine + UO2CO3 = UO2+2 + CO3-2 + log_k -14.5 + delta_h -3.03 kJ +Artinite + MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O + log_k 9.6 + delta_h -120.257 kJ +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O + log_k -8.766 + delta_h -218.447 kJ +Magnesite + MgCO3 = Mg+2 + CO3-2 + log_k -7.46 + delta_h 20 kJ +Nesquehonite + MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O + log_k -4.67 + delta_h -24.2212 kJ +Aragonite + CaCO3 = Ca+2 + CO3-2 + log_k -8.3 + delta_h -12 kJ +Calcite + CaCO3 = Ca+2 + CO3-2 + log_k -8.48 + delta_h -8 kJ +Dolomite(ordered) + CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 + log_k -17.09 + delta_h -39.5 kJ +Dolomite(disordered) + CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 + log_k -16.54 + delta_h -46.4 kJ +Huntite + CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 + log_k -29.968 + delta_h -107.78 kJ +Strontianite + SrCO3 = Sr+2 + CO3-2 + log_k -9.27 + delta_h -0 kJ +Witherite + BaCO3 = Ba+2 + CO3-2 + log_k -8.57 + delta_h 4 kJ +Thermonatrite + Na2CO3:H2O = 2Na+ + CO3-2 + H2O + log_k 0.637 + delta_h -10.4799 kJ +TlNO3 + TlNO3 = Tl+ + NO3- + log_k -1.6127 + delta_h 42.44 kJ +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O + log_k 3.3153 + delta_h 24.5698 kJ +Cu2(OH)3NO3 + Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- + log_k 9.251 + delta_h -72.5924 kJ +(Co(NH3)6)(NO3)3 + (Co(NH3)6)(NO3)3 + 6H+ = Co+3 + 6NH4+ + 3NO3- + log_k 17.9343 + delta_h 1.59 kJ +(Co(NH3)5Cl)(NO3)2 + (Co(NH3)5Cl)(NO3)2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2NO3- + log_k 6.2887 + delta_h 6.4199 kJ +UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2NO3- + log_k 12.1476 + delta_h -83.3999 kJ +UO2(NO3)2:2H2O + UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O + log_k 4.851 + delta_h -25.355 kJ +UO2(NO3)2:3H2O + UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O + log_k 3.39 + delta_h -9.1599 kJ +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O + log_k 2.0464 + delta_h 20.8201 kJ +Pb(BO2)2 + Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 + log_k 6.5192 + delta_h -15.6119 kJ +Zn(BO2)2 + Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 + log_k 8.29 + delta_h -0 kJ +Cd(BO2)2 + Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 + log_k 9.84 + delta_h -0 kJ +Co(BO2)2 + Co(BO2)2 + 2H2O + 2H+ = Co+2 + 2H3BO3 + log_k 27.0703 + delta_h -0 kJ +SnSO4 + SnSO4 + 2H2O = Sn(OH)2 + 2H+ + SO4-2 + log_k -56.9747 + delta_h -0 kJ +Sn(SO4)2 + Sn(SO4)2 + 6H2O = Sn(OH)6-2 + 6H+ + 2SO4-2 + log_k -15.2123 + delta_h -0 kJ +Larnakite + PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O + log_k -0.4344 + delta_h -21.83 kJ +Pb3O2SO4 + Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O + log_k 10.6864 + delta_h -79.14 kJ +Pb4O3SO4 + Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O + log_k 21.8772 + delta_h -136.45 kJ +Anglesite + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 + delta_h 12 kJ +Pb4(OH)6SO4 + Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O + log_k 21.1 + delta_h -0 kJ +AlOHSO4 + AlOHSO4 + H+ = Al+3 + SO4-2 + H2O + log_k -3.23 + delta_h -0 kJ +Al4(OH)10SO4 + Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O + log_k 22.7 + delta_h -0 kJ +Tl2SO4 + Tl2SO4 = 2Tl+ + SO4-2 + log_k -3.7868 + delta_h 33.1799 kJ +Zn2(OH)2SO4 + Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 + log_k 7.5 + delta_h -0 kJ +Zn4(OH)6SO4 + Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ +Zn3O(SO4)2 + Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O + log_k 18.9135 + delta_h -258.08 kJ +Zincosite + ZnSO4 = Zn+2 + SO4-2 + log_k 3.9297 + delta_h -82.586 kJ +ZnSO4:1H2O + ZnSO4:1H2O = Zn+2 + SO4-2 + H2O + log_k -0.638 + delta_h -44.0699 kJ +Bianchite + ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O + log_k -1.765 + delta_h -0.6694 kJ +Goslarite + ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O + log_k -2.0112 + delta_h 14.21 kJ +Cd3(OH)4SO4 + Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 + log_k 22.56 + delta_h -0 kJ +Cd3(OH)2(SO4)2 + Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 + log_k 6.71 + delta_h -0 kJ +Cd4(OH)6SO4 + Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ +CdSO4 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1722 + delta_h -51.98 kJ +CdSO4:1H2O + CdSO4:1H2O = Cd+2 + SO4-2 + H2O + log_k -1.7261 + delta_h -31.5399 kJ +CdSO4:2.67H2O + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O + log_k -1.873 + delta_h -17.9912 kJ +Hg2SO4 + Hg2SO4 = Hg2+2 + SO4-2 + log_k -6.13 + delta_h 5.4 kJ +HgSO4 + HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+ + log_k -9.4189 + delta_h 14.6858 kJ +Cu2SO4 + Cu2SO4 = 2Cu+ + SO4-2 + log_k -1.95 + delta_h -19.079 kJ +Antlerite + Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 + log_k 8.788 + delta_h -0 kJ +Brochantite + Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 + log_k 15.222 + delta_h -202.86 kJ +Langite + Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 + log_k 17.4886 + delta_h -165.55 kJ +CuOCuSO4 + CuOCuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 + log_k 10.3032 + delta_h -137.777 kJ +CuSO4 + CuSO4 = Cu+2 + SO4-2 + log_k 2.9395 + delta_h -73.04 kJ +Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O + log_k -2.64 + delta_h 6.025 kJ +Ag2SO4 + Ag2SO4 = 2Ag+ + SO4-2 + log_k -4.82 + delta_h 17 kJ +Ni4(OH)6SO4 + Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O + log_k 32 + delta_h -0 kJ +Retgersite + NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O + log_k -2.04 + delta_h 4.6024 kJ +Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O + log_k -2.1449 + delta_h 12.1802 kJ +CoSO4 + CoSO4 = Co+2 + SO4-2 + log_k 2.8024 + delta_h -79.277 kJ +CoSO4:6H2O + CoSO4:6H2O = Co+2 + SO4-2 + 6H2O + log_k -2.4726 + delta_h 1.0801 kJ +Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O + log_k -2.209 + delta_h 20.5 kJ +Fe2(SO4)3 + Fe2(SO4)3 = 2Fe+3 + 3SO4-2 + log_k -3.7343 + delta_h -242.028 kJ +H-Jarosite + (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O + log_k -12.1 + delta_h -230.748 kJ +Na-Jarosite + NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -11.2 + delta_h -151.377 kJ +K-Jarosite + KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -14.8 + delta_h -130.875 kJ +MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.5831 + delta_h -64.8401 kJ +Mn2(SO4)3 + Mn2(SO4)3 = 2Mn+3 + 3SO4-2 + log_k -5.711 + delta_h -163.427 kJ +VOSO4 + VOSO4 = VO+2 + SO4-2 + log_k 3.6097 + delta_h -86.7401 kJ +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O + log_k -2.1265 + delta_h 11.5601 kJ +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 + delta_h -7.2 kJ +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O + log_k -4.61 + delta_h 1 kJ +Celestite + SrSO4 = Sr+2 + SO4-2 + log_k -6.62 + delta_h 2 kJ +Barite + BaSO4 = Ba+2 + SO4-2 + log_k -9.98 + delta_h 23 kJ +Mirabilite + Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O + log_k -1.114 + delta_h 79.4416 kJ +Thenardite + Na2SO4 = 2Na+ + SO4-2 + log_k 0.3217 + delta_h -9.121 kJ +K-Alum + KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O + log_k -5.17 + delta_h 30.2085 kJ +Alunite + KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O + log_k -1.4 + delta_h -210 kJ +(NH4)2CrO4 + (NH4)2CrO4 = CrO4-2 + 2NH4+ + log_k 0.4046 + delta_h 9.163 kJ +PbCrO4 + PbCrO4 = Pb+2 + CrO4-2 + log_k -12.6 + delta_h 44.18 kJ +Tl2CrO4 + Tl2CrO4 = 2Tl+ + CrO4-2 + log_k -12.01 + delta_h 74.27 kJ +Hg2CrO4 + Hg2CrO4 = Hg2+2 + CrO4-2 + log_k -8.7 + delta_h -0 kJ +CuCrO4 + CuCrO4 = Cu+2 + CrO4-2 + log_k -5.44 + delta_h -0 kJ +Ag2CrO4 + Ag2CrO4 = 2Ag+ + CrO4-2 + log_k -11.59 + delta_h 62 kJ +MgCrO4 + MgCrO4 = CrO4-2 + Mg+2 + log_k 5.3801 + delta_h -88.9518 kJ +CaCrO4 + CaCrO4 = Ca+2 + CrO4-2 + log_k -2.2657 + delta_h -26.945 kJ +SrCrO4 + SrCrO4 = Sr+2 + CrO4-2 + log_k -4.65 + delta_h -10.1253 kJ +BaCrO4 + BaCrO4 = Ba+2 + CrO4-2 + log_k -9.67 + delta_h 33 kJ +Li2CrO4 + Li2CrO4 = CrO4-2 + 2Li+ + log_k 4.8568 + delta_h -45.2792 kJ +Na2CrO4 + Na2CrO4 = CrO4-2 + 2Na+ + log_k 2.9302 + delta_h -19.6301 kJ +Na2Cr2O7 + Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+ + log_k -9.8953 + delta_h 22.1961 kJ +K2CrO4 + K2CrO4 = CrO4-2 + 2K+ + log_k -0.5134 + delta_h 18.2699 kJ +K2Cr2O7 + K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+ + log_k -17.2424 + delta_h 80.7499 kJ +Hg2SeO3 + Hg2SeO3 + H+ = Hg2+2 + HSeO3- + log_k -4.657 + delta_h -0 kJ +HgSeO3 + HgSeO3 + 2H2O = Hg(OH)2 + H+ + HSeO3- + log_k -12.43 + delta_h -0 kJ +Ag2SeO3 + Ag2SeO3 + H+ = 2Ag+ + HSeO3- + log_k -7.15 + delta_h 39.68 kJ +CuSeO3:2H2O + CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2H2O + log_k 0.5116 + delta_h -36.861 kJ +NiSeO3:2H2O + NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O + log_k 2.8147 + delta_h -31.0034 kJ +CoSeO3 + CoSeO3 + H+ = Co+2 + HSeO3- + log_k 1.32 + delta_h -0 kJ +Fe2(SeO3)3:2H2O + Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O + log_k -20.6262 + delta_h -0 kJ +Fe2(OH)4SeO3 + Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O + log_k 1.5539 + delta_h -0 kJ +MnSeO3 + MnSeO3 + H+ = Mn+2 + HSeO3- + log_k 1.13 + delta_h -0 kJ +MnSeO3:2H2O + MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O + log_k 0.9822 + delta_h 8.4935 kJ +MgSeO3:6H2O + MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6H2O + log_k 3.0554 + delta_h 5.23 kJ +CaSeO3:2H2O + CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O + log_k 2.8139 + delta_h -19.4556 kJ +SrSeO3 + SrSeO3 + H+ = Sr+2 + HSeO3- + log_k 2.3 + delta_h -0 kJ +BaSeO3 + BaSeO3 + H+ = Ba+2 + HSeO3- + log_k 1.83 + delta_h 11.98 kJ +Na2SeO3:5H2O + Na2SeO3:5H2O + H+ = 2Na+ + HSeO3- + 5H2O + log_k 10.3 + delta_h -0 kJ +PbSeO4 + PbSeO4 = Pb+2 + SeO4-2 + log_k -6.84 + delta_h 15 kJ +Tl2SeO4 + Tl2SeO4 = 2Tl+ + SeO4-2 + log_k -4.1 + delta_h 43 kJ +ZnSeO4:6H2O + ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6H2O + log_k -1.52 + delta_h -0 kJ +CdSeO4:2H2O + CdSeO4:2H2O = Cd+2 + SeO4-2 + 2H2O + log_k -1.85 + delta_h -0 kJ +Ag2SeO4 + Ag2SeO4 = 2Ag+ + SeO4-2 + log_k -8.91 + delta_h -43.5 kJ +CuSeO4:5H2O + CuSeO4:5H2O = Cu+2 + SeO4-2 + 5H2O + log_k -2.44 + delta_h -0 kJ +NiSeO4:6H2O + NiSeO4:6H2O = Ni+2 + SeO4-2 + 6H2O + log_k -1.52 + delta_h -0 kJ +CoSeO4:6H2O + CoSeO4:6H2O = Co+2 + SeO4-2 + 6H2O + log_k -1.53 + delta_h -0 kJ +MnSeO4:5H2O + MnSeO4:5H2O = Mn+2 + SeO4-2 + 5H2O + log_k -2.05 + delta_h -0 kJ +UO2SeO4:4H2O + UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4H2O + log_k -2.25 + delta_h -0 kJ +MgSeO4:6H2O + MgSeO4:6H2O = Mg+2 + SeO4-2 + 6H2O + log_k -1.2 + delta_h -0 kJ +CaSeO4:2H2O + CaSeO4:2H2O = Ca+2 + SeO4-2 + 2H2O + log_k -3.02 + delta_h -8.3 kJ +SrSeO4 + SrSeO4 = Sr+2 + SeO4-2 + log_k -4.4 + delta_h 0.4 kJ +BaSeO4 + BaSeO4 = Ba+2 + SeO4-2 + log_k -7.46 + delta_h 22 kJ +BeSeO4:4H2O + BeSeO4:4H2O = Be+2 + SeO4-2 + 4H2O + log_k -2.94 + delta_h -0 kJ +Na2SeO4 + Na2SeO4 = 2Na+ + SeO4-2 + log_k 1.28 + delta_h -0 kJ +K2SeO4 + K2SeO4 = 2K+ + SeO4-2 + log_k -0.73 + delta_h -0 kJ +(NH4)2SeO4 + (NH4)2SeO4 = 2NH4+ + SeO4-2 + log_k 0.45 + delta_h -0 kJ +H2MoO4 + H2MoO4 = MoO4-2 + 2H+ + log_k -12.8765 + delta_h 49 kJ +PbMoO4 + PbMoO4 = Pb+2 + MoO4-2 + log_k -15.62 + delta_h 53.93 kJ +Al2(MoO4)3 + Al2(MoO4)3 = 3MoO4-2 + 2Al+3 + log_k 2.3675 + delta_h -260.8 kJ +Tl2MoO4 + Tl2MoO4 = MoO4-2 + 2Tl+ + log_k -7.9887 + delta_h -0 kJ +ZnMoO4 + ZnMoO4 = MoO4-2 + Zn+2 + log_k -10.1254 + delta_h -10.6901 kJ +CdMoO4 + CdMoO4 = MoO4-2 + Cd+2 + log_k -14.1497 + delta_h 19.48 kJ +CuMoO4 + CuMoO4 = MoO4-2 + Cu+2 + log_k -13.0762 + delta_h 12.2 kJ +Ag2MoO4 + Ag2MoO4 = 2Ag+ + MoO4-2 + log_k -11.55 + delta_h 52.7 kJ +NiMoO4 + NiMoO4 = MoO4-2 + Ni+2 + log_k -11.1421 + delta_h 1.3 kJ +CoMoO4 + CoMoO4 = MoO4-2 + Co+2 + log_k -7.7609 + delta_h -23.3999 kJ +FeMoO4 + FeMoO4 = MoO4-2 + Fe+2 + log_k -10.091 + delta_h -11.1 kJ +BeMoO4 + BeMoO4 = MoO4-2 + Be+2 + log_k -1.7817 + delta_h -56.4 kJ +MgMoO4 + MgMoO4 = Mg+2 + MoO4-2 + log_k -1.85 + delta_h -0 kJ +CaMoO4 + CaMoO4 = Ca+2 + MoO4-2 + log_k -7.95 + delta_h -2 kJ +BaMoO4 + BaMoO4 = MoO4-2 + Ba+2 + log_k -6.9603 + delta_h 10.96 kJ +Li2MoO4 + Li2MoO4 = MoO4-2 + 2Li+ + log_k 2.4416 + delta_h -33.9399 kJ +Na2MoO4 + Na2MoO4 = MoO4-2 + 2Na+ + log_k 1.4901 + delta_h -9.98 kJ +Na2MoO4:2H2O + Na2MoO4:2H2O = MoO4-2 + 2Na+ + 2H2O + log_k 1.224 + delta_h -0 kJ +Na2Mo2O7 + Na2Mo2O7 + H2O = 2MoO4-2 + 2Na+ + 2H+ + log_k -16.5966 + delta_h 56.2502 kJ +K2MoO4 + K2MoO4 = MoO4-2 + 2K+ + log_k 3.2619 + delta_h -3.38 kJ +PbHPO4 + PbHPO4 = Pb+2 + H+ + PO4-3 + log_k -23.805 + delta_h -0 kJ +Pb3(PO4)2 + Pb3(PO4)2 = 3Pb+2 + 2PO4-3 + log_k -43.53 + delta_h -0 kJ +Pyromorphite + Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- + log_k -84.43 + delta_h -0 kJ +Hydroxylpyromorphite + Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O + log_k -62.79 + delta_h -0 kJ +Plumbgummite + PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O + log_k -32.79 + delta_h -0 kJ +Hinsdalite + PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O + log_k -2.5 + delta_h -0 kJ +Tsumebite + Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O + log_k -9.79 + delta_h -0 kJ +Zn3(PO4)2:4H2O + Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O + log_k -35.42 + delta_h -0 kJ +Cd3(PO4)2 + Cd3(PO4)2 = 3Cd+2 + 2PO4-3 + log_k -32.6 + delta_h -0 kJ +Hg2HPO4 + Hg2HPO4 = Hg2+2 + H+ + PO4-3 + log_k -24.775 + delta_h -0 kJ +Cu3(PO4)2 + Cu3(PO4)2 = 3Cu+2 + 2PO4-3 + log_k -36.85 + delta_h -0 kJ +Cu3(PO4)2:3H2O + Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O + log_k -35.12 + delta_h -0 kJ +Ag3PO4 + Ag3PO4 = 3Ag+ + PO4-3 + log_k -17.59 + delta_h -0 kJ +Ni3(PO4)2 + Ni3(PO4)2 = 3Ni+2 + 2PO4-3 + log_k -31.3 + delta_h -0 kJ +CoHPO4 + CoHPO4 = Co+2 + PO4-3 + H+ + log_k -19.0607 + delta_h -0 kJ +Co3(PO4)2 + Co3(PO4)2 = 3Co+2 + 2PO4-3 + log_k -34.6877 + delta_h -0 kJ +Vivianite + Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O + log_k -36 + delta_h -0 kJ +Strengite + FePO4:2H2O = Fe+3 + PO4-3 + 2H2O + log_k -26.4 + delta_h -9.3601 kJ +Mn3(PO4)2 + Mn3(PO4)2 = 3Mn+2 + 2PO4-3 + log_k -23.827 + delta_h 8.8701 kJ +MnHPO4 + MnHPO4 = Mn+2 + PO4-3 + H+ + log_k -25.4 + delta_h -0 kJ +(VO)3(PO4)2 + (VO)3(PO4)2 = 3VO+2 + 2PO4-3 + log_k -25.1 + delta_h -0 kJ +Mg3(PO4)2 + Mg3(PO4)2 = 3Mg+2 + 2PO4-3 + log_k -23.28 + delta_h -0 kJ +MgHPO4:3H2O + MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3H2O + log_k -18.175 + delta_h -0 kJ +FCO3Apatite + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- + log_k -114.4 + delta_h 164.808 kJ +Hydroxylapatite + Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O + log_k -44.333 + delta_h -0 kJ +CaHPO4:2H2O + CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2H2O + log_k -18.995 + delta_h 23 kJ +CaHPO4 + CaHPO4 = Ca+2 + H+ + PO4-3 + log_k -19.275 + delta_h 31 kJ +Ca3(PO4)2(beta) + Ca3(PO4)2 = 3Ca+2 + 2PO4-3 + log_k -28.92 + delta_h 54 kJ +Ca4H(PO4)3:3H2O + Ca4H(PO4)3:3H2O = 4Ca+2 + H+ + 3PO4-3 + 3H2O + log_k -47.08 + delta_h -0 kJ +SrHPO4 + SrHPO4 = Sr+2 + H+ + PO4-3 + log_k -19.295 + delta_h -0 kJ +BaHPO4 + BaHPO4 = Ba+2 + H+ + PO4-3 + log_k -19.775 + delta_h -0 kJ +U(HPO4)2:4H2O + U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O + log_k -51.584 + delta_h 16.0666 kJ +(UO2)3(PO4)2 + (UO2)3(PO4)2 = 3UO2+2 + 2PO4-3 + log_k -49.4 + delta_h 397.062 kJ +UO2HPO4 + UO2HPO4 = UO2+2 + H+ + PO4-3 + log_k -24.225 + delta_h -0 kJ +Uramphite + (NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3 + log_k -51.749 + delta_h 40.5848 kJ +Przhevalskite + Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3 + log_k -44.365 + delta_h -46.024 kJ +Torbernite + Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3 + log_k -45.279 + delta_h -66.5256 kJ +Bassetite + Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3 + log_k -44.485 + delta_h -83.2616 kJ +Saleeite + Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3 + log_k -43.646 + delta_h -84.4331 kJ +Ningyoite + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O + log_k -53.906 + delta_h -9.4977 kJ +H-Autunite + H2(UO2)2(PO4)2 = 2UO2+2 + 2H+ + 2PO4-3 + log_k -47.931 + delta_h -15.0624 kJ +Autunite + Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3 + log_k -43.927 + delta_h -59.9986 kJ +Sr-Autunite + Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3 + log_k -44.457 + delta_h -54.6012 kJ +Na-Autunite + Na2(UO2)2(PO4)2 = 2UO2+2 + 2Na+ + 2PO4-3 + log_k -47.409 + delta_h -1.9246 kJ +K-Autunite + K2(UO2)2(PO4)2 = 2UO2+2 + 2K+ + 2PO4-3 + log_k -48.244 + delta_h 24.5182 kJ +Uranocircite + Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3 + log_k -44.631 + delta_h -42.2584 kJ +Pb3(AsO4)2 + Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4 + log_k 5.8 + delta_h -0 kJ +AlAsO4:2H2O + AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O + log_k 4.8 + delta_h -0 kJ +Zn3(AsO4)2:2.5H2O + Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O + log_k 13.65 + delta_h -0 kJ +Cu3(AsO4)2:2H2O + Cu3(AsO4)2:2H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 2H2O + log_k 6.1 + delta_h -0 kJ +Ag3AsO3 + Ag3AsO3 + 3H+ = 3Ag+ + H3AsO3 + log_k 2.1573 + delta_h -0 kJ +Ag3AsO4 + Ag3AsO4 + 3H+ = 3Ag+ + H3AsO4 + log_k -2.7867 + delta_h -0 kJ +Ni3(AsO4)2:8H2O + Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O + log_k 15.7 + delta_h -0 kJ +Co3(AsO4)2 + Co3(AsO4)2 + 6H+ = 3Co+2 + 2H3AsO4 + log_k 13.0341 + delta_h -0 kJ +FeAsO4:2H2O + FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O + log_k 0.4 + delta_h -0 kJ +Mn3(AsO4)2:8H2O + Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O + log_k 12.5 + delta_h -0 kJ +Ca3(AsO4)2:4H2O + Ca3(AsO4)2:4H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 4H2O + log_k 22.3 + delta_h -0 kJ +Ba3(AsO4)2 + Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4 + log_k -8.91 + delta_h 11.0458 kJ +#NH4VO3 +# NH4VO3 + 2H+ = 2VO2+ + H2O +# log_k 3.8 +# delta_h 30 kJ +Pb3(VO4)2 + Pb3(VO4)2 + 8H+ = 3Pb+2 + 2VO2+ + 4H2O + log_k 6.14 + delta_h -72.6342 kJ +Pb2V2O7 + Pb2V2O7 + 6H+ = 2Pb+2 + 2VO2+ + 3H2O + log_k -1.9 + delta_h -26.945 kJ +AgVO3 + AgVO3 + 2H+ = Ag+ + VO2+ + H2O + log_k 0.77 + delta_h -0 kJ +Ag2HVO4 + Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O + log_k 1.48 + delta_h -0 kJ +Ag3H2VO5 + Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O + log_k 5.18 + delta_h -0 kJ +Fe(VO3)2 + Fe(VO3)2 + 4H+ = Fe+2 + 2VO2+ + 2H2O + log_k -3.72 + delta_h -61.6722 kJ +Mn(VO3)2 + Mn(VO3)2 + 4H+ = Mn+2 + 2VO2+ + 2H2O + log_k 4.9 + delta_h -92.4664 kJ +Mg(VO3)2 + Mg(VO3)2 + 4H+ = Mg+2 + 2VO2+ + 2H2O + log_k 11.28 + delta_h -136.649 kJ +Mg2V2O7 + Mg2V2O7 + 6H+ = 2Mg+2 + 2VO2+ + 3H2O + log_k 26.36 + delta_h -255.224 kJ +Carnotite + KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O + log_k 0.23 + delta_h -36.4008 kJ +Tyuyamunite + Ca(UO2)2(VO4)2 + 8H+ = Ca+2 + 2UO2+2 + 2VO2+ + 4H2O + log_k 4.08 + delta_h -153.134 kJ +Ca(VO3)2 + Ca(VO3)2 + 4H+ = Ca+2 + 2VO2+ + 2H2O + log_k 5.66 + delta_h -84.7678 kJ +Ca3(VO4)2 + Ca3(VO4)2 + 8H+ = 3Ca+2 + 2VO2+ + 4H2O + log_k 38.96 + delta_h -293.466 kJ +Ca2V2O7 + Ca2V2O7 + 6H+ = 2Ca+2 + 2VO2+ + 3H2O + log_k 17.5 + delta_h -159.494 kJ +Ca3(VO4)2:4H2O + Ca3(VO4)2:4H2O + 8H+ = 3Ca+2 + 2VO2+ + 8H2O + log_k 39.86 + delta_h -0 kJ +Ca2V2O7:2H2O + Ca2V2O7:2H2O + 6H+ = 2Ca+2 + 2VO2+ + 5H2O + log_k 21.552 + delta_h -0 kJ +Ba3(VO4)2:4H2O + Ba3(VO4)2:4H2O + 8H+ = 3Ba+2 + 2VO2+ + 8H2O + log_k 32.94 + delta_h -0 kJ +Ba2V2O7:2H2O + Ba2V2O7:2H2O + 6H+ = 2Ba+2 + 2VO2+ + 5H2O + log_k 15.872 + delta_h -0 kJ +NaVO3 + NaVO3 + 2H+ = Na+ + VO2+ + H2O + log_k 3.8582 + delta_h -30.1799 kJ +Na3VO4 + Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O + log_k 36.6812 + delta_h -184.61 kJ +Na4V2O7 + Na4V2O7 + 6H+ = 4Na+ + 2VO2+ + 3H2O + log_k 37.4 + delta_h -201.083 kJ +Halloysite + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O + log_k 9.5749 + delta_h -181.43 kJ +Kaolinite + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O + log_k 7.435 + delta_h -148 kJ +Greenalite + Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O + log_k 20.81 + delta_h -0 kJ +Chrysotile + Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O + log_k 32.2 + delta_h -196 kJ +Sepiolite + Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 2Mg+2 + 3H4SiO4 + log_k 15.76 + delta_h -114.089 kJ +Sepiolite(A) + Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4 + log_k 18.78 + delta_h -0 kJ +PHASES +O2(g) + O2 + 4H+ + 4e- = 2H2O + log_k 83.0894 + delta_h -571.66 kJ +CH4(g) + CH4 + 3H2O = CO3-2 + 8e- + 10H+ + log_k -41.0452 + delta_h 257.133 kJ +CO2(g) + CO2 + H2O = 2H+ + CO3-2 + log_k -18.147 + delta_h 4.06 kJ +H2S(g) + H2S = H+ + HS- + log_k -8.01 + delta_h -0 kJ +H2Se(g) + H2Se = HSe- + H+ + log_k -4.96 + delta_h -15.3 kJ +Hg(g) + Hg = 0.5Hg2+2 + e- + log_k -7.8733 + delta_h 22.055 kJ +Hg2(g) + Hg2 = Hg2+2 + 2e- + log_k -14.9554 + delta_h 58.07 kJ +Hg(CH3)2(g) + Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+ + log_k -73.7066 + delta_h 481.99 kJ +HgF(g) + HgF = 0.5Hg2+2 + F- + log_k 32.6756 + delta_h -254.844 kJ +HgF2(g) + HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+ + log_k 12.5652 + delta_h -165.186 kJ +HgCl(g) + HgCl = 0.5Hg2+2 + Cl- + log_k 19.4966 + delta_h -162.095 kJ +HgBr(g) + HgBr = 0.5Hg2+2 + Br- + log_k 16.7566 + delta_h -142.157 kJ +HgBr2(g) + HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ + log_k -18.3881 + delta_h 54.494 kJ +HgI(g) + HgI = 0.5Hg2+2 + I- + log_k 11.3322 + delta_h -106.815 kJ +HgI2(g) + HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+ + log_k -27.2259 + delta_h 114.429 kJ +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +Hfo_wOH = Hfo_wOH + log_k 0.0 +Hfo_sOH = Hfo_sOH + log_k 0.0 +Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 + delta_h 0 kJ + # Id: 8113302 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 + delta_h 0 kJ + # Id: 8113301 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 + delta_h 0 kJ + # Id: 8123302 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 + delta_h 0 kJ + # Id: 8123301 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + log_k 5.46 + delta_h 0 kJ + # Id: 8111000 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + log_k -7.2 + delta_h 0 kJ + # Id: 8121000 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + log_k 4.97 + delta_h 0 kJ + # Id: 8111500 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 + delta_h 0 kJ + # Id: 8121500 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + log_k -4.6 + delta_h 0 kJ + # Id: 8124600 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Ag+ = Hfo_sOAg + H+ + log_k -1.72 + delta_h 0 kJ + # Id: 8110200 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Ag+ = Hfo_wOAg + H+ + log_k -5.3 + delta_h 0 kJ + # Id: 8120200 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ + log_k 0.37 + delta_h 0 kJ + # Id: 8115400 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ + log_k -2.5 + delta_h 0 kJ + # Id: 8125400 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + log_k 0.47 + delta_h 0 kJ + # Id: 8111600 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + log_k -2.9 + delta_h 0 kJ + # Id: 8121600 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Co+2 = Hfo_sOCo+ + H+ + log_k -0.46 + delta_h 0 kJ + # Id: 8112000 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Co+2 = Hfo_wOCo+ + H+ + log_k -3.01 + delta_h 0 kJ + # Id: 8122000 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.99 + delta_h 0 kJ + # Id: 8119500 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -1.99 + delta_h 0 kJ + # Id: 8129500 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + log_k 2.89 + delta_h 0 kJ + # Id: 8112310 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + log_k 0.6 + delta_h 0 kJ + # Id: 8123100 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + log_k 4.65 + delta_h 0 kJ + # Id: 8116000 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + log_k 0.3 + delta_h 0 kJ + # Id: 8126000 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Be+2 = Hfo_sOBe+ + H+ + log_k 5.7 + delta_h 0 kJ + # Id: 8111100 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Be+2 = Hfo_wOBe+ + H+ + log_k 3.3 + delta_h 0 kJ + # Id: 8121100 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Hg(OH)2 + H+ = Hfo_sOHg+ + 2H2O + log_k 13.95 + delta_h 0 kJ + # Id: 8113610 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Hg(OH)2 + H+ = Hfo_wOHg+ + 2H2O + log_k 12.64 + delta_h 0 kJ + # Id: 8123610 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Sn(OH)2 + H+ = Hfo_sOSn+ + 2H2O + log_k 15.1 + delta_h 0 kJ + # Id: 8117900 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Sn(OH)2 + H+ = Hfo_wOSn+ + 2H2O + log_k 13 + delta_h 0 kJ + # Id: 8127900 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Cr(OH)2+ = Hfo_sOCrOH+ + H2O + log_k 11.63 + delta_h 0 kJ + # Id: 8112110 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + H3AsO3 = Hfo_sH2AsO3 + H2O + log_k 5.41 + delta_h 0 kJ + # Id: 8110600 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O + log_k 5.41 + delta_h 0 kJ + # Id: 8120600 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + H3BO3 = Hfo_sH2BO3 + H2O + log_k 0.62 + delta_h 0 kJ + # Id: 8110900 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + log_k 0.62 + delta_h 0 kJ + # Id: 8120900 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + PO4-3 + 3H+ = Hfo_sH2PO4 + H2O + log_k 31.29 + delta_h 0 kJ + # Id: 8115800 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + log_k 31.29 + delta_h 0 kJ + # Id: 8125800 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + PO4-3 + 2H+ = Hfo_sHPO4- + H2O + log_k 25.39 + delta_h 0 kJ + # Id: 8115801 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + log_k 25.39 + delta_h 0 kJ + # Id: 8125801 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + PO4-3 + H+ = Hfo_sPO4-2 + H2O + log_k 17.72 + delta_h 0 kJ + # Id: 8115802 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + log_k 17.72 + delta_h 0 kJ + # Id: 8125802 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + H3AsO4 = Hfo_sH2AsO4 + H2O + log_k 8.61 + delta_h 0 kJ + # Id: 8110610 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + H3AsO4 = Hfo_wH2AsO4 + H2O + log_k 8.61 + delta_h 0 kJ + # Id: 8120610 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+ + log_k 2.81 + delta_h 0 kJ + # Id: 8110611 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+ + log_k 2.81 + delta_h 0 kJ + # Id: 8120611 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3H+ + log_k -10.12 + delta_h 0 kJ + # Id: 8110613 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3H+ + log_k -10.12 + delta_h 0 kJ + # Id: 8120613 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + VO2+ + 2H2O = Hfo_sOHVO4-3 + 4H+ + log_k -16.63 + delta_h 0 kJ + # Id: 8119031 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + VO2+ + 2H2O = Hfo_wOHVO4-3 + 4H+ + log_k -16.63 + delta_h 0 kJ + # Id: 8129031 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + SO4-2 + H+ = Hfo_sSO4- + H2O + log_k 7.78 + delta_h 0 kJ + # Id: 8117320 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + log_k 7.78 + delta_h 0 kJ + # Id: 8127320 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + SO4-2 = Hfo_sOHSO4-2 + log_k 0.79 + delta_h 0 kJ + # Id: 8117321 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + log_k 0.79 + delta_h 0 kJ + # Id: 8127321 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + HSeO3- = Hfo_sSeO3- + H2O + log_k 4.29 + delta_h 0 kJ + # Id: 8117610 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + HSeO3- = Hfo_wSeO3- + H2O + log_k 4.29 + delta_h 0 kJ + # Id: 8127610 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + HSeO3- = Hfo_sOHSeO3-2 + H+ + log_k -3.23 + delta_h 0 kJ + # Id: 8117611 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + HSeO3- = Hfo_wOHSeO3-2 + H+ + log_k -3.23 + delta_h 0 kJ + # Id: 8127611 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + SeO4-2 + H+ = Hfo_sSeO4- + H2O + log_k 7.73 + delta_h 0 kJ + # Id: 8117620 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O + log_k 7.73 + delta_h 0 kJ + # Id: 8127620 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + SeO4-2 = Hfo_sOHSeO4-2 + log_k 0.8 + delta_h 0 kJ + # Id: 8117621 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2 + log_k 0.8 + delta_h 0 kJ + # Id: 8127621 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + CrO4-2 + H+ = Hfo_sCrO4- + H2O + log_k 10.85 + delta_h 0 kJ + # Id: 8112120 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + CrO4-2 + H+ = Hfo_wCrO4- + H2O + log_k 10.85 + delta_h 0 kJ + # Id: 8122120 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + CrO4-2 = Hfo_sOHCrO4-2 + log_k 3.9 + delta_h 0 kJ + # Id: 8112121 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + CrO4-2 = Hfo_wOHCrO4-2 + log_k 3.9 + delta_h 0 kJ + # Id: 8122121 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + MoO4-2 + H+ = Hfo_sMoO4- + H2O + log_k 9.5 + delta_h 0 kJ + # Id: 8114800 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + MoO4-2 + H+ = Hfo_wMoO4- + H2O + log_k 9.5 + delta_h 0 kJ + # Id: 8124800 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + MoO4-2 = Hfo_sOHMoO4-2 + log_k 2.4 + delta_h 0 kJ + # Id: 8114801 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + MoO4-2 = Hfo_wOHMoO4-2 + log_k 2.4 + delta_h 0 kJ + # Id: 8124801 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Sb(OH)6- + H+ = Hfo_sSbO(OH)4 + 2H2O + log_k 8.4 + delta_h 0 kJ + # Id: 8117410 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Sb(OH)6- + H+ = Hfo_wSbO(OH)4 + 2H2O + log_k 8.4 + delta_h 0 kJ + # Id: 8127410 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Sb(OH)6- = Hfo_sOHSbO(OH)4- + H2O + log_k 1.3 + delta_h 0 kJ + # Id: 8117411 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Sb(OH)6- = Hfo_wOHSbO(OH)4- + H2O + log_k 1.3 + delta_h 0 kJ + # Id: 8127411 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Cyanide- + H+ = Hfo_sCyanide + H2O + log_k 13 + delta_h 0 kJ + # Id: 8111430 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Cyanide- + H+ = Hfo_wCyanide + H2O + log_k 13 + delta_h 0 kJ + # Id: 8121430 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_sOH + Cyanide- = Hfo_sOHCyanide- + log_k 5.7 + delta_h 0 kJ + # Id: 8111431 + # log K source: + # Delta H source: + #T and ionic strength: +Hfo_wOH + Cyanide- = Hfo_wOHCyanide- + log_k 5.7 + delta_h 0 kJ + # Id: 8121431 + # log K source: + # Delta H source: + #T and ionic strength: +END + + diff --git a/phreeqc.dat b/phreeqc.dat new file mode 100644 index 00000000..dc5264e1 --- /dev/null +++ b/phreeqc.dat @@ -0,0 +1,1692 @@ +# PHREEQC.DAT for calculating pressure dependence of reactions, with +# molal volumina of aqueous species and of minerals, and +# critical temperatures and pressures of gases used in Peng-Robinson's EOS. +# Details are given at the end of this file. + +SOLUTION_MASTER_SPECIES +# +#element species alk gfw_formula element_gfw +# +H H+ -1.0 H 1.008 +H(0) H2 0.0 H +H(1) H+ -1.0 0.0 +Hdg Hdg 0 Hdg 2.016 # H2 gas +E e- 0.0 0.0 0.0 +O H2O 0.0 O 16.0 +O(0) O2 0.0 O +O(-2) H2O 0.0 0.0 +Oxg Oxg 0 Oxg 32 # Oxygen gas +Ca Ca+2 0.0 Ca 40.08 +Mg Mg+2 0.0 Mg 24.312 +Na Na+ 0.0 Na 22.9898 +K K+ 0.0 K 39.102 +Fe Fe+2 0.0 Fe 55.847 +Fe(+2) Fe+2 0.0 Fe +Fe(+3) Fe+3 -2.0 Fe +Mn Mn+2 0.0 Mn 54.938 +Mn(+2) Mn+2 0.0 Mn +Mn(+3) Mn+3 0.0 Mn +Al Al+3 0.0 Al 26.9815 +Ba Ba+2 0.0 Ba 137.34 +Sr Sr+2 0.0 Sr 87.62 +Si H4SiO4 0.0 SiO2 28.0843 +Cl Cl- 0.0 Cl 35.453 +C CO3-2 2.0 HCO3 12.0111 +C(+4) CO3-2 2.0 HCO3 +C(-4) CH4 0.0 CH4 +Mtg Mtg 0.0 Mtg 16.032 # CH4 gas +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 +S SO4-2 0.0 SO4 32.064 +S(6) SO4-2 0.0 SO4 +S(-2) HS- 1.0 S +Sg H2Sg 1.0 H2Sg 34.08 +N NO3- 0.0 N 14.0067 +N(+5) NO3- 0.0 N +N(+3) NO2- 0.0 N +N(0) N2 0.0 N +N(-3) NH4+ 0.0 N +Ntg Ntg 0 Ntg 28.0134 # N2 gas +B H3BO3 0.0 B 10.81 +P PO4-3 2.0 P 30.9738 +F F- 0.0 F 18.9984 +Li Li+ 0.0 Li 6.939 +Br Br- 0.0 Br 79.904 +Zn Zn+2 0.0 Zn 65.37 +Cd Cd+2 0.0 Cd 112.4 +Pb Pb+2 0.0 Pb 207.19 +Cu Cu+2 0.0 Cu 63.546 +Cu(+2) Cu+2 0.0 Cu +Cu(+1) Cu+1 0.0 Cu + +SOLUTION_SPECIES + +H+ = H+ + -gamma 9.0 0.0 + -dw 9.31e-9 +e- = e- +H2O = H2O +Ca+2 = Ca+2 + -gamma 5.0 0.1650 + -dw 0.793e-9 + -Vm -17.95 -0.033 6.23e-4 -0.473 4.72e-2 -5.77e-4 -1e-3 4.2 # CaCl2.xls, Laliberte, 2009, 0-127 oC. Gypsum/Anhydrite solubility 0-170 oC, 1-1000 atm. +Mg+2 = Mg+2 + -gamma 5.5 0.20 + -dw 0.705e-9 + -Vm -21.1 -2.41e-2 -1.06e-5 -0.242 3.39e-2 -4.52e-4 -1e-3 4.3 # MgCl2.xls, Laliberte, 0-100 oC +Na+ = Na+ + -gamma 4.0 0.075 + -dw 1.33e-9 + -Vm -2.15 0.0193 2.23e-4 6.2e-3 0.015 -2.74e-4 -0.9e-3 0.35 # NaCl.xls, Laliberte, 2009. Halite solubility +K+ = K+ + -gamma 3.5 0.015 + -dw 1.96e-9 + -Vm 8.14 2.55e-2 2.17e-6 0.168 6.13e-3 -1.66e-4 -1e-3 0.184 # (corrected) KCl.xls, Laliberte, 2009. 0-125 oC. +Fe+2 = Fe+2 + -gamma 6.0 0.0 + -dw 0.719e-9 + -Vm -23.0 0.04 -8e-4 # Millero, 2001, App 14. +Mn+2 = Mn+2 + -gamma 6.0 0.0 + -dw 0.688e-9 + -Vm -17 0.02 -8e-4 # Millero, 2001, App 14. +Al+3 = Al+3 + -gamma 9.0 0.0 + -dw 0.559e-9 + -Vm -42.5 -0.088 -3e-4 # Millero, 2001, App 14. +Ba+2 = Ba+2 + -gamma 5.0 0.0 + -dw 0.848e-9 + -Vm -14 7.8e-3 5.2e-4 -5e-3 0.034 -5.7e-4 -10e-3 1.6 # 0-250 oC. BaCl2.xls, Laliberte, 2009. Barite solubility, Blount 1977, Lyashchenko and Churagulov, 1981. 0-250 oC, 1-500 atm. +Sr+2 = Sr+2 + -dw 0.794e-9 + -gamma 5.260 0.121 + -Vm -15.4 -0.168 23e-4 0.051 0.075 -9.2e-4 -10e-3 97 # SrCl2.xls, Laliberte, 2009. Celestite solubility, Howell et al., 1992, JCED 37, 464. 0-200 OC, 1-600 atm. +H4SiO4 = H4SiO4 + -dw 1.10e-9 + -Vm 51 # from quartz solubilities +Cl- = Cl- + -gamma 3.5 0.015 + -dw 2.03e-9 + -Vm 16.26 0.104 -1.25e-3 0.467 -0.027 2.95e-4 -1e-3 0.04 # 0-100 oC, HCl.xls, Laliberte, 2009. Halite solubility +CO3-2 = CO3-2 + -gamma 5.4 0.0 + -dw 0.955e-9 + -Vm -10.85 0.37 -3.82e-3 3.18 -0.14 1.09e-3 0 1e-3 # NaHCO3.xls, Na2CO3.xls, Laliberte + PHREEQC speciation +SO4-2 = SO4-2 + -gamma 5.0 -0.04 + -dw 1.07e-9 +# with Pitzer.dat... +# -Vm 9.55 0.297 -3e-3 2.06 -0.08 7.08e-4 -10e-3 0.017 # Na2SO4.xls, Laliberte, 2009; Phulela and Pitzer, 1986; Gypsum/Anhydrite solubility. 0-200 oC, 1-1000 atm. +# with Phreeqc.dat && NaSO4- complex... + -Vm 7.76 0.324 -3.4e-3 -0.094 -1.2e-3 2.57e-5 -10e-3 0.93 +Na+ + SO4-2 = NaSO4- + log_k 0.7 + delta_h 1.120 kcal + -dw 6.18e-10 + -Vm 21.3 0.1 -1.7e-3 7.03 -0.144 1.56e-3 0 1.9 +NO3- = NO3- + -gamma 3.0 0.0 + -dw 1.9e-9 + -millero 25.51 0.1888 -0.001984 -0.654; # d is value for 25 oC, e and f not reported by Millero, 2000 +H3BO3 = H3BO3 + -dw 1.1e-9 + -millero 36.56 0.130 -0.00081 # d, e and f not reported by Millero, 2000 +PO4-3 = PO4-3 + -gamma 4.0 0.0 + -dw 0.612e-9 + -Vm -30.5 # Millero, 2001, App. 14 +F- = F- + -gamma 3.5 0.0 + -dw 1.46e-9 + -millero -3.05 0.3276 -0.00352 1.271 -0.074 8.857e-05 +Li+ = Li+ + -gamma 6.0 0.0 + -dw 1.03e-9 + -Vm -0.37 -0.029 4E-4 # Table 43.4 +Br- = Br- + -gamma 3.0 0.0 + -dw 2.01e-9 + -millero 22.98 0.0934 -0.000968 -1.675 0.05 -0.001105 +Zn+2 = Zn+2 + -gamma 5.0 0.0 + -dw 0.715e-9 + -Vm -25 # Millero, 2001, App. 14 +Cd+2 = Cd+2 + -dw 0.717e-9 + -Vm -14.2 # Millero, 2001, App. 14 +Pb+2 = Pb+2 + -dw 0.945e-9 + -Vm -17.8 # Millero, 2001, App. 14 +Cu+2 = Cu+2 + -gamma 6.0 0.0 + -dw 0.733e-9 + -Vm -26.0 # Millero, 2001, App. 14 +# redox-uncoupled gases +Hdg = Hdg # H2 + -Vm 20 +Oxg = Oxg # O2 + -Vm 35 +Mtg = Mtg # CH4 + -Vm 33 +# -Vm 37.5 8.7e-3 4e-4 0 0 0 5.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125 +Ntg = Ntg # N2 + -Vm 30 +H2Sg = H2Sg # H2S + -Vm 34 0.021 3e-4 0 0 0 2.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125 +# aqueous species +H2O = OH- + H+ + log_k -14.0 + delta_h 13.362 kcal + -analytic 235.27 8.638e-2 -9.9073e3 -96.2854 2.8e+03 -4.0136e-5 # 0 - 200 oC + -gamma 3.5 0.0 + -dw 5.27e-9 + -Vm -5.7 0.11 -13e-4 1 0 0 -3.77e-3 0 # NaOH.xls, KOH.xls Laliberte, tc >= 15oC, Na, K < 0.51M. 1 - 1000 atm, pKw(T, rho) from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15. +2 H2O = O2 + 4 H+ + 4 e- + log_k -86.08 + delta_h 134.79 kcal + -dw 2.35e-9 + -Vm 35 # Pray et al., 1952, IEC 44. 1146 +2 H+ + 2 e- = H2 + log_k -3.15 + delta_h -1.759 kcal + -dw 5.13e-9 + -Vm 20 # Pray et al., 1952, IEC 44. 1146 +CO3-2 + H+ = HCO3- + log_k 10.329 + delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0.0 + -dw 1.18e-9 + -Vm 20.4 0.238 -2.38e-3 4.47 -0.149 1.49e-3 -5e-3 0.17 # NaHCO3.xls, Na2CO3.xls, Laliberte; 1-1400 atm, Read, 1975 +CO3-2 + 2 H+ = CO2 + H2O + log_k 16.681 + delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -dw 1.92e-9 + -Vm 26.5 -0.066 0 0 0 0 -9.7E-03 # Data in Duan et al., 2006, MC 98, 131. 1-100 oC, 1-700 atm. +# -Vm 33 0.01 4e-4 0 0 0 5e-4 # 25-200 oC, Hnedkovsky et al., 1996, JCT 28, 125 +CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O + log_k 41.071 + delta_h -61.039 kcal + -dw 1.85e-9 + -Vm 33 +# -Vm 37.5 8.7e-3 4e-4 0 0 0 5.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125 +SO4-2 + H+ = HSO4- + log_k 1.988 + delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 0.0 + -dw 1.33e-9 +HS- = S-2 + H+ + log_k -12.918 + delta_h 12.1 kcal + -gamma 5.0 0.0 + -dw 0.731e-9 +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + log_k 33.65 + delta_h -60.140 kcal + -gamma 3.5 0.0 + -dw 1.73e-9 + -Vm 15 # H2S dissociation, delta_v = -15, Table 43.37. +HS- + H+ = H2S + log_k 6.994 + delta_h -5.30 kcal + -analytical -11.17 0.02386 3279.0 + -dw 2.1e-9 + -Vm 34 0.021 3e-4 0 0 0 2.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125 +H2Sg = HSg- + H+ + log_k -6.994 + delta_h 5.30 kcal + -analytical 11.17 -0.02386 -3279.0 + -dw 2.1e-9 + -Vm 15 # H2S dissociation, delta_v = -15, Table 43.37. +NO3- + 2 H+ + 2 e- = NO2- + H2O + log_k 28.570 + delta_h -43.760 kcal + -gamma 3.0 0.0 + -dw 1.91e-9 +2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O + log_k 207.08 + delta_h -312.130 kcal + -dw 1.96e-9 + -Vm 30 # Pray et al., 1952, IEC 44. 1146 +NH4+ = NH3 + H+ + log_k -9.252 + delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -dw 2.28e-9 +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5000 0.0000 + -dw 1.98e-9 + -millero 17.47 -3.400e-3 7.600e-4 # From Millero, 1971, d, e and f not reported +NH4+ + SO4-2 = NH4SO4- + log_k 1.11 + +H3BO3 = H2BO3- + H+ + log_k -9.24 + delta_h 3.224 kcal + -Vm 38.4 0.0636 + +H3BO3 + F- = BF(OH)3- + log_k -0.4 + delta_h 1.850 kcal + +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + log_k 7.63 + delta_h 1.618 kcal + +H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + log_k 13.67 + delta_h -1.614 kcal + +H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + log_k 20.28 + delta_h -1.846 kcal + +PO4-3 + H+ = HPO4-2 + log_k 12.346 + delta_h -3.530 kcal + -gamma 4.0 0.0 + -dw 0.69e-9 + -Vm 5.5 +PO4-3 + 2 H+ = H2PO4- + log_k 19.553 + delta_h -4.520 kcal + -gamma 4.5 0.0 + -dw 0.846e-9 + -Vm 31.4 +H+ + F- = HF + log_k 3.18 + delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 12.5 + +H+ + 2 F- = HF2- + log_k 3.76 + delta_h 4.550 kcal + +Ca+2 + H2O = CaOH+ + H+ + log_k -12.78 + +Ca+2 + CO3-2 = CaCO3 + log_k 3.224 + delta_h 3.545 kcal + -analytic -1228.732 -0.299440 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm 25 0 0 # 1 - 1000 atm, calcite dissolution, McDonald and North, 1974, Can. J. Chem. 52, 3181 +Ca+2 + CO3-2 + H+ = CaHCO3+ + log_k 11.435 + delta_h -0.871 kcal + -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -gamma 5.4 0.0 + -dw 5.06e-10 + -Vm 20 +Ca+2 + SO4-2 = CaSO4 + log_k 2.25 + delta_h 1.325 kcal + -dw 4.71e-10 + -Vm 11.1 0.115 -2e-3 0 0 0 -1e-3 # 50 - 185oC, 1 - 1000 atm, gypsum dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. +Ca+2 + HSO4- = CaHSO4+ + log_k 1.08 + +Ca+2 + PO4-3 = CaPO4- + log_k 6.459 + delta_h 3.10 kcal + +Ca+2 + HPO4-2 = CaHPO4 + log_k 2.739 + delta_h 3.3 kcal + +Ca+2 + H2PO4- = CaH2PO4+ + log_k 1.408 + delta_h 3.4 kcal + +Ca+2 + F- = CaF+ + log_k 0.94 + delta_h 4.120 kcal + +Mg+2 + H2O = MgOH+ + H+ + log_k -11.44 + delta_h 15.952 kcal + +Mg+2 + CO3-2 = MgCO3 + log_k 2.98 + delta_h 2.713 kcal + -analytic 0.9910 0.00667 + -dw 4.21e-10 + -Vm 25 # by analogy with CaCO3 +Mg+2 + H+ + CO3-2 = MgHCO3+ + log_k 11.399 + delta_h -2.771 kcal + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -dw 4.78e-10 +Mg+2 + SO4-2 = MgSO4 + log_k 2.37 + delta_h 4.550 kcal + -dw 4.45e-10 + -Vm 11 0.115 -2e-3 0 0 0 -1e-3 # by analogy with CaSO4, Vm is 2* smaller at 25oC +Mg+2 + PO4-3 = MgPO4- + log_k 6.589 + delta_h 3.10 kcal + +Mg+2 + HPO4-2 = MgHPO4 + log_k 2.87 + delta_h 3.3 kcal + +Mg+2 + H2PO4- = MgH2PO4+ + log_k 1.513 + delta_h 3.4 kcal + +Mg+2 + F- = MgF+ + log_k 1.82 + delta_h 3.20 kcal + +Na+ + OH- = NaOH + log_k -10 # remove this complex + +Na+ + CO3-2 = NaCO3- + log_k 1.27 + delta_h 8.910 kcal + -dw 5.85e-10 + -Vm -5.41 0.14 -1.2e-3 4.45 0.026 -2.17e-4 0 0 # NaHCO3.xls + Na2CO3.xls Laliberte, 2009 + PHREEQC speciation +Na+ + HCO3- = NaHCO3 + log_k 0 + -delta_h -9.9 kcal + -dw 6.73e-10 + -Vm 15.6 1.37 -0.031 16.6 -2 4.95e-2 0 0 # NaHCO3.xls + Na2CO3.xls Laliberte, 2009 + PHREEQC speciation +# Na+ + SO4-2 = NaSO4- # is defined above with SO4-2 = SO4-2 + +Na+ + HPO4-2 = NaHPO4- + log_k 0.29 + +Na+ + F- = NaF + log_k -0.24 + +K+ + H2O = KOH + H+ + log_k -14.46 + +K+ + SO4-2 = KSO4- + log_k 0.85 + delta_h 2.250 kcal + -analytical 3.106 0.0 -673.6 + -dw 7.46e-10 +K+ + HPO4-2 = KHPO4- + log_k 0.29 + +Fe+2 + H2O = FeOH+ + H+ + log_k -9.5 + delta_h 13.20 kcal + +Fe+2 + Cl- = FeCl+ + log_k 0.14 + +Fe+2 + CO3-2 = FeCO3 + log_k 4.38 + +Fe+2 + HCO3- = FeHCO3+ + log_k 2.0 + +Fe+2 + SO4-2 = FeSO4 + log_k 2.25 + delta_h 3.230 kcal + +Fe+2 + HSO4- = FeHSO4+ + log_k 1.08 + +Fe+2 + 2HS- = Fe(HS)2 + log_k 8.95 + +Fe+2 + 3HS- = Fe(HS)3- + log_k 10.987 + +Fe+2 + HPO4-2 = FeHPO4 + log_k 3.6 + +Fe+2 + H2PO4- = FeH2PO4+ + log_k 2.7 + +Fe+2 + F- = FeF+ + log_k 1.0 + +Fe+2 = Fe+3 + e- + log_k -13.02 + delta_h 9.680 kcal + -gamma 9.0 0.0 + +Fe+3 + H2O = FeOH+2 + H+ + log_k -2.19 + delta_h 10.4 kcal + +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + log_k -5.67 + delta_h 17.1 kcal + +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + log_k -12.56 + delta_h 24.8 kcal + +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + log_k -21.6 + delta_h 31.9 kcal + +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + log_k -2.95 + delta_h 13.5 kcal + +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + log_k -6.3 + delta_h 14.3 kcal + +Fe+3 + Cl- = FeCl+2 + log_k 1.48 + delta_h 5.6 kcal + +Fe+3 + 2 Cl- = FeCl2+ + log_k 2.13 + +Fe+3 + 3 Cl- = FeCl3 + log_k 1.13 + +Fe+3 + SO4-2 = FeSO4+ + log_k 4.04 + delta_h 3.91 kcal + +Fe+3 + HSO4- = FeHSO4+2 + log_k 2.48 + +Fe+3 + 2 SO4-2 = Fe(SO4)2- + log_k 5.38 + delta_h 4.60 kcal + +Fe+3 + HPO4-2 = FeHPO4+ + log_k 5.43 + delta_h 5.76 kcal + +Fe+3 + H2PO4- = FeH2PO4+2 + log_k 5.43 + +Fe+3 + F- = FeF+2 + log_k 6.2 + delta_h 2.7 kcal + +Fe+3 + 2 F- = FeF2+ + log_k 10.8 + delta_h 4.8 kcal + +Fe+3 + 3 F- = FeF3 + log_k 14.0 + delta_h 5.4 kcal + +Mn+2 + H2O = MnOH+ + H+ + log_k -10.59 + delta_h 14.40 kcal + +Mn+2 + Cl- = MnCl+ + log_k 0.61 + +Mn+2 + 2 Cl- = MnCl2 + log_k 0.25 + +Mn+2 + 3 Cl- = MnCl3- + log_k -0.31 + +Mn+2 + CO3-2 = MnCO3 + log_k 4.9 + +Mn+2 + HCO3- = MnHCO3+ + log_k 1.95 + +Mn+2 + SO4-2 = MnSO4 + log_k 2.25 + delta_h 3.370 kcal + +Mn+2 + 2 NO3- = Mn(NO3)2 + log_k 0.6 + delta_h -0.396 kcal + +Mn+2 + F- = MnF+ + log_k 0.84 + +Mn+2 = Mn+3 + e- + log_k -25.51 + delta_h 25.80 kcal + +Al+3 + H2O = AlOH+2 + H+ + log_k -5.0 + delta_h 11.49 kcal + -analytic -38.253 0.0 -656.27 14.327 + +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + log_k -10.1 + delta_h 26.90 kcal + -analytic 88.50 0.0 -9391.6 -27.121 + +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + log_k -16.9 + delta_h 39.89 kcal + -analytic 226.374 0.0 -18247.8 -73.597 + +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + log_k -22.7 + delta_h 42.30 kcal + -analytic 51.578 0.0 -11168.9 -14.865 + -Vm 45 0.04 + +Al+3 + SO4-2 = AlSO4+ + log_k 3.5 + delta_h 2.29 kcal + +Al+3 + 2SO4-2 = Al(SO4)2- + log_k 5.0 + delta_h 3.11 kcal + +Al+3 + HSO4- = AlHSO4+2 + log_k 0.46 + +Al+3 + F- = AlF+2 + log_k 7.0 + delta_h 1.060 kcal + +Al+3 + 2 F- = AlF2+ + log_k 12.7 + delta_h 1.980 kcal + +Al+3 + 3 F- = AlF3 + log_k 16.8 + delta_h 2.160 kcal + +Al+3 + 4 F- = AlF4- + log_k 19.4 + delta_h 2.20 kcal + +Al+3 + 5 F- = AlF5-2 + log_k 20.6 + delta_h 1.840 kcal + +Al+3 + 6 F- = AlF6-3 + log_k 20.6 + delta_h -1.670 kcal + +H4SiO4 = H3SiO4- + H+ + log_k -9.83 + delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + +H4SiO4 = H2SiO4-2 + 2 H+ + log_k -23.0 + delta_h 17.6 kcal + -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + +H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + log_k 30.18 + delta_h -16.260 kcal + +Ba+2 + H2O = BaOH+ + H+ + log_k -13.47 + +Ba+2 + CO3-2 = BaCO3 + log_k 2.71 + delta_h 3.55 kcal + -analytic 0.113 0.008721 + +Ba+2 + HCO3- = BaHCO3+ + log_k 0.982 + delta_h 5.56 kcal + -analytical -3.0938 0.013669 0.0 0.0 0.0 + +Ba+2 + SO4-2 = BaSO4 + log_k 2.7 + +Sr+2 + H2O = SrOH+ + H+ + log_k -13.29 + -gamma 5.0 0.0 + +Sr+2 + CO3-2 + H+ = SrHCO3+ + log_k 11.509 + delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0.0 + +Sr+2 + CO3-2 = SrCO3 + log_k 2.81 + delta_h 5.22 kcal + -analytic -1.019 0.012826 + +Sr+2 + SO4-2 = SrSO4 + log_k 2.29 + delta_h 2.08 kcal + -Vm 11.1 0.115 -2e-3 0 0 0 -1e-3 # By analogy with CaSO4, celestite solubility + +Li+ + H2O = LiOH + H+ + log_k -13.64 + +Li+ + SO4-2 = LiSO4- + log_k 0.64 + +Cu+2 + e- = Cu+ + log_k 2.72 + delta_h 1.65 kcal + -gamma 2.5 0.0 + +Cu+2 + H2O = CuOH+ + H+ + log_k -8.0 + -gamma 4.0 0.0 + +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + log_k -13.68 + +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + log_k -26.9 + +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + log_k -39.6 + +Cu+2 + SO4-2 = CuSO4 + log_k 2.31 + delta_h 1.220 kcal + +Zn+2 + H2O = ZnOH+ + H+ + log_k -8.96 + delta_h 13.4 kcal + +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + log_k -16.9 + +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + log_k -28.4 + +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + log_k -41.2 + +Zn+2 + Cl- = ZnCl+ + log_k 0.43 + delta_h 7.79 kcal + +Zn+2 + 2 Cl- = ZnCl2 + log_k 0.45 + delta_h 8.5 kcal + +Zn+2 + 3Cl- = ZnCl3- + log_k 0.5 + delta_h 9.56 kcal + +Zn+2 + 4Cl- = ZnCl4-2 + log_k 0.2 + delta_h 10.96 kcal + +Zn+2 + CO3-2 = ZnCO3 + log_k 5.3 + +Zn+2 + 2CO3-2 = Zn(CO3)2-2 + log_k 9.63 + +Zn+2 + HCO3- = ZnHCO3+ + log_k 2.1 + +Zn+2 + SO4-2 = ZnSO4 + log_k 2.37 + delta_h 1.36 kcal + +Zn+2 + 2SO4-2 = Zn(SO4)2-2 + log_k 3.28 + +Cd+2 + H2O = CdOH+ + H+ + log_k -10.08 + delta_h 13.1 kcal + +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + log_k -20.35 + +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + log_k -33.3 + +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + log_k -47.35 + +Cd+2 + Cl- = CdCl+ + log_k 1.98 + delta_h 0.59 kcal + +Cd+2 + 2 Cl- = CdCl2 + log_k 2.6 + delta_h 1.24 kcal + +Cd+2 + 3 Cl- = CdCl3- + log_k 2.4 + delta_h 3.9 kcal + +Cd+2 + CO3-2 = CdCO3 + log_k 2.9 + +Cd+2 + 2CO3-2 = Cd(CO3)2-2 + log_k 6.4 + +Cd+2 + HCO3- = CdHCO3+ + log_k 1.5 + +Cd+2 + SO4-2 = CdSO4 + log_k 2.46 + delta_h 1.08 kcal + +Cd+2 + 2SO4-2 = Cd(SO4)2-2 + log_k 3.5 + +Pb+2 + H2O = PbOH+ + H+ + log_k -7.71 + +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + log_k -17.12 + +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + log_k -28.06 + +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + log_k -39.7 + +2 Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.36 + +Pb+2 + Cl- = PbCl+ + log_k 1.6 + delta_h 4.38 kcal + +Pb+2 + 2 Cl- = PbCl2 + log_k 1.8 + delta_h 1.08 kcal + +Pb+2 + 3 Cl- = PbCl3- + log_k 1.7 + delta_h 2.17 kcal + +Pb+2 + 4 Cl- = PbCl4-2 + log_k 1.38 + delta_h 3.53 kcal + +Pb+2 + CO3-2 = PbCO3 + log_k 7.24 + +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + log_k 10.64 + +Pb+2 + HCO3- = PbHCO3+ + log_k 2.9 + +Pb+2 + SO4-2 = PbSO4 + log_k 2.75 + +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + log_k 3.47 + +Pb+2 + NO3- = PbNO3+ + log_k 1.17 + +PHASES + +Calcite + CaCO3 = CO3-2 + Ca+2 + log_k -8.48 + delta_h -2.297 kcal + -analytic -171.9065 -0.077993 2839.319 71.595 + -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) +Aragonite + CaCO3 = CO3-2 + Ca+2 + log_k -8.336 + delta_h -2.589 kcal + -analytic -171.9773 -0.077993 2903.293 71.595 + -Vm 34.04 +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.09 + delta_h -9.436 kcal + -Vm 64.5 +Siderite + FeCO3 = Fe+2 + CO3-2 + log_k -10.89 + delta_h -2.480 kcal + -Vm 29.2 +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + log_k -11.13 + delta_h -1.430 kcal + -Vm 31.1 +Strontianite + SrCO3 = Sr+2 + CO3-2 + log_k -9.271 + delta_h -0.400 kcal + -analytic 155.0305 0.0 -7239.594 -56.58638 + -Vm 39.69 +Witherite + BaCO3 = Ba+2 + CO3-2 + log_k -8.562 + delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 + -Vm 46 +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.58 + delta_h -0.109 kcal + -analytic 68.2401 0.0 -3221.51 -25.0627 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 + delta_h -1.710 kcal +# -analytic 197.52 0.0 -8669.8 -69.835 + -analytic 87.46 0 -3137 -32.8 # 50 - 160oC, 1 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -Vm 46.1 # 136.14 / 2.95 +Celestite + SrSO4 = Sr+2 + SO4-2 + log_k -6.63 + delta_h -4.037 kcal +# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 + -analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # Howell et al., 1992, JCED 37, 464. + -Vm 46.4 +Barite + BaSO4 = Ba+2 + SO4-2 + log_k -9.97 + delta_h 6.35 kcal + -analytic 136.035 0.0 -7680.41 -48.595 + -Vm 51.9 +Hydroxyapatite + Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.421 + delta_h -36.155 kcal + -Vm 128.9 +Fluorite + CaF2 = Ca+2 + 2 F- + log_k -10.6 + delta_h 4.69 kcal + -analytic 66.348 0.0 -4298.2 -25.271 + -Vm 15.7 +SiO2(a) + SiO2 + 2 H2O = H4SiO4 + log_k -2.71 + delta_h 3.340 kcal + -analytic -0.26 0.0 -731.0 + +Chalcedony + SiO2 + 2 H2O = H4SiO4 + log_k -3.55 + delta_h 4.720 kcal + -analytic -0.09 0.0 -1032.0 + -Vm 23.1 +Quartz + SiO2 + 2 H2O = H4SiO4 + log_k -3.98 + delta_h 5.990 kcal + -analytic 0.41 0.0 -1309.0 +# Better for St.Paul: + -analytic 1.8810 -0.00203 -1560.0 + -Vm 22.67 +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.11 + delta_h -22.800 kcal + +Al(OH)3(a) + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 10.8 + delta_h -26.500 kcal + +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 + log_k 7.435 + delta_h -35.300 kcal + +Albite + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + log_k -18.002 + delta_h 25.896 kcal + +Anorthite + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + log_k -19.714 + delta_h 11.580 kcal + +K-feldspar + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + log_k -20.573 + delta_h 30.820 kcal + +K-mica + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + log_k 12.703 + delta_h -59.376 kcal + +Chlorite(14A) + Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O + log_k 68.38 + delta_h -151.494 kcal + +Ca-Montmorillonite + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + log_k -45.027 + delta_h 58.373 kcal + +Talc + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + log_k 21.399 + delta_h -46.352 kcal + +Illite + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ + log_k -40.267 + delta_h 54.684 kcal + +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 + log_k 32.2 + delta_h -46.800 kcal + -analytic 13.248 0.0 10217.1 -6.1894 + +Sepiolite + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + log_k 15.760 + delta_h -10.700 kcal + +Sepiolite(d) + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + log_k 18.66 + +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k -4.008 + delta_h -30.845 kcal + +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k -1.0 + delta_h -14.48 kcal + +Fe(OH)3(a) + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 4.891 + +Pyrite + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + log_k -18.479 + delta_h 11.300 kcal + +FeS(ppt) + FeS + H+ = Fe+2 + HS- + log_k -3.915 + +Mackinawite + FeS + H+ = Fe+2 + HS- + log_k -4.648 + +Sulfur + S + 2H+ + 2e- = H2S + log_k 4.882 + delta_h -9.5 kcal + +Vivianite + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + log_k -36.0 + +Pyrolusite # H2O added for surface calc's + MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O + log_k 41.38 + delta_h -65.110 kcal + +Hausmannite + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + log_k 61.03 + delta_h -100.640 kcal + +Manganite + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + log_k 25.34 + +Pyrochroite + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.2 + +Halite + NaCl = Na+ + Cl- + log_k 1.582 + delta_h 0.918 kcal + -Vm 27.1 + +CO2(g) + CO2 = CO2 + log_k -1.468 + delta_h -4.776 kcal + -analytic 108.3865 0.01985076 -6919.53 -40.45154 669365.0 + -T_c 304.2 # critical T, K + -P_c 72.80 # critical P, atm + -Omega 0.225 # acentric factor +H2O(g) + H2O = H2O + log_k 1.506; delta_h -44.03 kJ + -T_c 647.3 + -P_c 217.60 + -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 + +# Gases from LLNL... +O2(g) + O2 = O2 + log_k -2.8983 + -analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005 + -T_c 154.6 + -P_c 49.80 + -Omega 0.021 +H2(g) + H2 = H2 + log_k -3.1050 + delta_h -4.184 kJ + -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 + -T_c 33.2 + -P_c 12.80 + -Omega 0.225 +N2(g) + N2 = N2 + log_k -3.1864 + -analytic -58.453 1.81800E-03 3199 17.909 -27460 + -T_c 126.2 + -P_c 33.50 + -Omega 0.039 +H2S(g) + H2S = H+ + HS- + log_k -7.9759 + -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 + -T_c 373.2 + -P_c 88.20 + -Omega 0.1 +CH4(g) + CH4 = CH4 + log_k -2.8502 + -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 + -T_c 190.6 + -P_c 45.40 + -Omega 0.008 + +# redox-uncoupled gases +Oxg(g) + Oxg = Oxg + -analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005 + -T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 +Hdg(g) + Hdg = Hdg + -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 + -T_c 33.2 ; -P_c 12.80 ; -Omega 0.225 +Ntg(g) + Ntg = Ntg + -analytic -58.453 1.81800E-03 3199 17.909 -27460 + T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 +Mtg(g) + Mtg = Mtg + -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 + -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 +H2Sg(g) + H2Sg = H+ + HSg- + -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 + -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 + +NH3(g) + NH3 = NH3 + log_k 1.7966 + -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001 + -T_c 405.6 + -P_c 111.3 + -Omega 0.25 +Melanterite + FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 + log_k -2.209 + delta_h 4.910 kcal + -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + +Alunite + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O + log_k -1.4 + delta_h -50.250 kcal + +Jarosite-K + KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 + log_k -9.21 + delta_h -31.280 kcal + +Zn(OH)2(e) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.5 + +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + log_k -10.0 + delta_h -4.36 kcal + +Sphalerite + ZnS + H+ = Zn+2 + HS- + log_k -11.618 + delta_h 8.250 kcal + +Willemite 289 + Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 + log_k 15.33 + delta_h -33.37 kcal + +Cd(OH)2 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.65 + +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + log_k -12.1 + delta_h -0.019 kcal + +CdSiO3 328 + CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 + log_k 9.06 + delta_h -16.63 kcal + +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1 + delta_h -14.74 kcal + +Cerrusite 365 + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 + delta_h 4.86 kcal + +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 + delta_h 2.15 kcal + +Pb(OH)2 389 + Pb(OH)2 + 2H+ = Pb+2 + 2H2O + log_k 8.15 + delta_h -13.99 kcal + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + log_k 0.0 + + Na+ + X- = NaX + log_k 0.0 + -gamma 4.0 0.075 + + K+ + X- = KX + log_k 0.7 + -gamma 3.5 0.015 + delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + log_k -0.08 + -gamma 6.0 0.0 + delta_h 1.4 # Merriam & Thomas, 1956 + +# !!!!! +# H+ + X- = HX +# log_k 1.0 +# -gamma 9.0 0.0 + + NH4+ + X- = NH4X + log_k 0.6 + -gamma 2.5 0.0 + delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2X- = CaX2 + log_k 0.8 + -gamma 5.0 0.165 + delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2X- = MgX2 + log_k 0.6 + -gamma 5.5 0.2 + delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2X- = SrX2 + log_k 0.91 + -gamma 5.26 0.121 + delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2X- = BaX2 + log_k 0.91 + -gamma 5.0 0.0 + delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2X- = MnX2 + log_k 0.52 + -gamma 6.0 0.0 + + Fe+2 + 2X- = FeX2 + log_k 0.44 + -gamma 6.0 0.0 + + Cu+2 + 2X- = CuX2 + log_k 0.6 + -gamma 6.0 0.0 + + Zn+2 + 2X- = ZnX2 + log_k 0.8 + -gamma 5.0 0.0 + + Cd+2 + 2X- = CdX2 + log_k 0.8 + -gamma 0.0 0.0 + + Pb+2 + 2X- = PbX2 + log_k 1.05 + -gamma 0.0 0.0 + + Al+3 + 3X- = AlX3 + log_k 0.41 + -gamma 9.0 0.0 + + AlOH+2 + 2X- = AlOHX2 + log_k 0.89 + -gamma 0.0 0.0 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + log_k 0.0 + + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + log_k 0.0 + + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 # = -pKa2,int +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + log_k -17.6 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + log_k -3.5 # table 10.5 +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + log_k -11.55 +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + log_k 31.29 + + Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for D&M model +# + Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O + log_k 12.56 + + Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O + log_k 20.62 + +RATES +####### +# Example of quartz kinetic rates block: +#KINETICS +#Quartz +#-m0 158.8 # 90 % Qu +#-parms 23.13 1.5 +#-step 3.1536e8 in 10 +#-tol 1e-12 + +# Rate definition: + Quartz + -start + #1 rem Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 + #2 rem k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol + #2 rem sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) + #4 rem parm(1) = A (m2) recalc's to mol/s + #5 rem parm(2) salt correction: (1 + 1.5 * c_Na (mM)), < 35 + + 10 dif_temp = 1/TK - 1/298 + 20 pk_w = 13.7 + 4700.4 * dif_temp + 40 moles = parm(1) * parm(2) * (m/m0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... + 50 save moles * time + -end + +########### +#K-feldspar +########### +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.16 # 10% K-fsp, 0.1 mm cubes +# -m 1.94 +# -parms 1.36e4 0.1 + +K-feldspar + -start +#1 rem specific rate from Sverdrup, 1990, in kmol/m2/s +#2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) +#3 rem parm(2) = corrects for field rate relative to lab rate +#4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + +10 dif_temp = 1/TK - 1/298 +20 pk_H = 12.5 + 3134 * dif_temp +30 pk_w = 15.3 + 1838 * dif_temp +40 pk_OH = 14.2 + 3134 * dif_temp +50 pk_CO2 = 14.6 + 1677 * dif_temp +#60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC +70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 +71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 +#72 rate = rate + 10^-pk_org * TOT("DOC")^0.4 +80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time +81 rem decrease rate on precipitation +90 if SR("K-feldspar") > 1 then moles = moles * 0.1 +100 save moles + -end + +########### +#Albite +########### +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.43 # 2% Albite, 0.1 mm cubes +# -parms 2.72e3 0.1 + +Albite + -start +#1 rem specific rate from Sverdrup, 1990, in kmol/m2/s +#2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) +#3 rem parm(2) = corrects for field rate relative to lab rate +#4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + +10 dif_temp = 1/TK - 1/298 +20 pk_H = 12.5 + 3359 * dif_temp +30 pk_w = 14.8 + 2648 * dif_temp +40 pk_OH = 13.7 + 3359 * dif_temp +#41 rem ^12.9 in Sverdrup, but larger than for oligoclase... +50 pk_CO2 = 14.0 + 1677 * dif_temp +#60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC +70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 +71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 +#72 rate = rate + 10^-pk_org * TOT("DOC")^0.4 +80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time +81 rem decrease rate on precipitation +90 if SR("Albite") > 1 then moles = moles * 0.1 +100 save moles + -end + +######## +#Calcite +######## +# Example of KINETICS data block for calcite rate: +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 50 0.6 +Calcite + -start + 1 rem parm(1) = A/V, 1/dm parm(2) = exponent for m/m0 + + 10 si_cc = si("Calcite") + 20 if (m <= 0 and si_cc < 0) then goto 200 + 30 k1 = 10^(0.198 - 444.0 / (273.16 + tc) ) + 40 k2 = 10^(2.84 - 2177.0 / (273.16 + tc) ) + 50 if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) ) + 60 if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) ) + 70 t = 1 + 80 if m0 > 0 then t = m/m0 + 90 if t = 0 then t = 1 + 100 moles = parm(1) * 0.1 * (t)^parm(2) + 110 moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O")) + 120 moles = moles * (1 - 10^(2/3*si_cc)) + 130 moles = moles * time + 140 if (moles > m) then moles = m + 150 if (moles >= 0) then goto 200 + 160 temp = tot("Ca") + 170 mc = tot("C(4)") + 180 if mc < temp then temp = mc + 190 if -moles > temp then moles = -temp + 200 save moles + -end + +####### +#Pyrite +####### +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms -5.0 0.1 .5 -0.11 +Pyrite + -start + 1 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) + 2 rem parm(3) = exp for O2 parm(4) = exp for H+ + + 10 if (m <= 0) then goto 200 + 20 if (si("Pyrite") >= 0) then goto 200 + 25 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) + 30 moles = 10^rate * time + 40 if (moles > m) then moles = m + 50 if (moles >= (mol("O2")/3.5)) then moles = mol("O2")/3.5 + 200 save moles + -end + +########## +#Organic_C +########## +# Example of KINETICS data block for Organic_C rate: +# KINETICS 1 +# Organic_C +# -tol 1e-8 +# # m in mol/kgw +# -m0 5e-3 +# -m 5e-3 +Organic_C + -start + 10 if (m <= 0) then goto 200 + 20 mO2 = mol("O2") + 30 mNO3 = tot("N(5)") + 40 mSO4 = tot("S(6)") + 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) + 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) + 70 moles = rate * m * (m/m0) * time + 80 if (moles > m) then moles = m + 200 save moles + -end + +########### +#Pyrolusite +########### +# +# Postma, and Appelo., GCA 64, 1237 + +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +Pyrolusite + -start + 5 if (m <= 0.0) then goto 200 + 7 sr_pl = sr("Pyrolusite") + 9 if abs(1 - sr_pl) < 0.1 then goto 200 + 10 if (sr_pl > 1.0) then goto 100 + #20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells) + #22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5 + 30 Fe_t = tot("Fe(2)") + 32 if Fe_t < 1.e-8 then goto 200 + 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) + 50 if moles > Fe_t / 2 then moles = Fe_t / 2 + 70 if moles > m then moles = m + 90 goto 200 + 100 Mn_t = tot("Mn") + 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time + 120 if moles <= -Mn_t then moles = -Mn_t + 200 save moles + -end +END + +# For the reaction aA + bB = cC + dD, +# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), +# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). +# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. +# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. +# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# hard-coded in calc_PR(): +# kij CH4 CO2 H2S N2 +# H2O 0.49 0.19 0.19 0.49 +# ============================================================================================= +# Temperature- and pressure-dependent volumina of species and phases are calculated from +# coefficients entered as: -Vm a b c d e f kappaC b_Av +# The volume is Vm(t, P, I) = a + b * t + c * t^2 +# + z^2 / 2 * Av * f(I^0.5) + (d + e * t + f * t^2) * I +# - kappaC * (P - 1). +# t is temperature in oC. +# z is charge of the solute species. +# Av is the Debye-Hueckel limiting slope, cf. Redlich and Meyer, Chem. Rev. 64, 221. +# b_Av constrains the Debye-Hueckel slope: f(I^0.5) = ln(1 + b_Av * I^0.5) / b_Av, +# I is ionic strength. If b_Av = 0, f(I^0.5) = I^0.5. +# kappaC is a compression constant, cm3/mol/atm. +# Av (P, T) is calculated using the dielectric constant of water from Bradley and Pitzer, 1979, JPC 83, 1599, +# and the compressibility of pure water. +# The density of pure water (0 < P < 3 atm, -20 < t < 100) is calculated with eqn 2.6 from +# Wagner and Pruss, 2002, J. Phys. Chem. Ref. Data 31, 387. At higher P,T with polynomials +# interpolated from IAPWS table 3 (2007). +# +# Data for species' a-b-c-d-e-f-kappaC-b_Av were fitted or taken primarily from +# Millero, 1983, Chpt. 43 in Chem. Ocean. vol. 8, Table 43.4, +# Millero, 2001, The Physical Chemistry of Natural Waters. Wiley, Appendix 14, +# Laliberte, 2009, J. Chem. Eng. Data 54, 1725, **.xls data sets in the Supplementary Information. +# H+ has the reference volume of 0 at all P, T. +# OH- is fitted from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15, 0-200 oC, 1-2000 atm. +# For Cl-, a-b-c-d-e-f-kappaC-b_Av were obtained from densities of HCl solutions up to 176 oC, 1 - 280 atm. +# The a..f-kappaC-b_Av values of cations were extracted from the densities of cation-Cl-solutions. +# Other anions then follow from the measured densities of cation-anion solutions. +# If -Vm is not defined, the a-f values from -Millero a b c d e f (if available) will be used for calculating +# Vm(t). +# +# redox-uncoupled gases have been added for H2 (Hdg), O2 (Oxg), CH4 (Mtg), N2 (Ntg), +# H2S (H2Sg, species HSg-, etc.). +# +# Data for minerals' a (= MW (g/mol) / rho (g/cm3)) are defined using rho from +# Deer, Howie and Zussman, The rock-forming minerals, Longman. +# ============================================================================================= +# It remains the responsibility of the user to check the calculated results, for example with +# measured solubilities as a function of (P, T). diff --git a/pitzer.dat b/pitzer.dat new file mode 100644 index 00000000..21616fa0 --- /dev/null +++ b/pitzer.dat @@ -0,0 +1,907 @@ +# Pitzer.DAT for calculating pressure dependence of reactions, with +# molal volumina of aqueous species and of minerals, and +# critical temperatures and pressures of gases used in Peng-Robinson's EOS. +# Details are given at the end of this file. +SOLUTION_MASTER_SPECIES +H H+ -1. H 1.008 +H(1) H+ -1. 0.0 +Hdg Hdg 0 Hdg 2.016 # H2 gas +E e- 0.0 0.0 0.0 +O H2O 0.0 O 16.00 +O(-2) H2O 0.0 0.0 +Oxg Oxg 0 Oxg 32 # Oxygen gas +Ca Ca+2 0.0 Ca 40.08 +Mg Mg+2 0.0 Mg 24.305 +Na Na+ 0.0 Na 22.9898 +K K+ 0.0 K 39.0983 +Fe Fe+2 0.0 Fe 55.847 +Mn Mn+2 0.0 Mn 54.938 +Ba Ba+2 0.0 Ba 137.33 +Sr Sr+2 0.0 Sr 87.62 +Cl Cl- 0.0 Cl 35.453 +C CO3-2 2.0 HCO3 12.0111 +C(4) CO3-2 2.0 HCO3 12.0111 +Mtg Mtg 0.0 Mtg 16.032 # CH4 gas +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 +S SO4-2 0.0 SO4 32.064 +S(6) SO4-2 0.0 SO4 +Sg H2Sg 1.0 H2Sg 34.08 # H2S gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas +B B(OH)3 0.0 B 10.81 +Li Li+ 0.0 Li 6.941 +Br Br- 0.0 Br 79.904 +SOLUTION_SPECIES + +H+ = H+ + log_k 0.000 + -dw 9.31e-9 +e- = e- + log_k 0.000 +H2O = H2O + log_k 0.000 +Ca+2 = Ca+2 + log_k 0.000 + -dw 0.793e-9 + -Vm -17.95 -0.033 6.23e-4 -0.473 4.72e-2 -5.77e-4 -1e-3 4.2 # CaCl2.xls, Laliberte, 2009, 0-127 oC. Gypsum/Anhydrite solubility 0-170 oC, 1-1000 atm. +Mg+2 = Mg+2 + log_k 0.000 + -dw 0.705e-9 + -Vm -21.1 -2.41e-2 -1.06e-5 -0.242 3.39e-2 -4.52e-4 -1e-3 4.3 # MgCl2.xls, Laliberte, 0-100 oC +Na+ = Na+ + log_k 0.000 + -dw 1.33e-9 + -Vm -2.15 0.0193 2.23e-4 6.2e-3 0.015 -2.74e-4 -0.9e-3 0.35 # NaCl.xls, Laliberte, 2009. Halite solubility +K+ = K+ + log_k 0.000 + -dw 1.96e-9 + -Vm 8.14 2.55e-2 2.17e-6 0.168 6.13e-3 -1.66e-4 -1e-3 0.184 # (corrected) KCl.xls, Laliberte, 2009. 0-125 oC. +Fe+2 = Fe+2 + log_k 0.000 + -dw 0.719e-9 + -Vm -23.0 0.04 -8e-4 # Millero, 2001, App 14. +Mn+2 = Mn+2 + log_k 0.000 + -dw 0.688e-9 + -Vm -17 0.02 -8e-4 # Millero, 2001, App 14. +Ba+2 = Ba+2 + log_k 0.000 + -dw 0.848e-9 + -Vm -14 7.8e-3 5.2e-4 -5e-3 0.034 -5.7e-4 -10e-3 1.6 # 0-250 oC. BaCl2.xls, Laliberte, 2009. Barite solubility, Blount 1977, Lyashchenko and Churagulov, 1981. 0-250 oC, 1-500 atm. +Sr+2 = Sr+2 + log_k 0.000 + -dw 0.794e-9 + -Vm -15.4 -0.168 23e-4 0.051 0.075 -9.2e-4 -10e-3 97 # SrCl2.xls, Laliberte, 2009. Celestite solubility, Howell et al., 1992, JCED 37, 464. 0-200 OC, 1-600 atm. +Cl- = Cl- + log_k 0.000 + -dw 2.03e-9 + -Vm 16.26 0.104 -1.25e-3 0.467 -0.027 2.95e-4 -1e-3 0.04 # 0-100 oC, HCl.xls, Laliberte, 2009. Halite solubility +CO3-2 = CO3-2 + log_k 0.000 + -dw 0.955e-9 + -Vm -10.97 0.38 -3.9e-3 3.23 -0.14 1.12e-3 0 1e-3 # NaHCO3.xls, Na2CO3.xls, Laliberte + PHREEQC speciation +SO4-2 = SO4-2 + log_k 0.000 + -dw 1.07e-9 + -Vm 9.55 0.297 -3e-3 2.06 -0.08 7.08e-4 -10e-3 0.017 # Na2SO4.xls, Laliberte, 2009; Phulela and Pitzer, 1986; Gypsum/Anhydrite solubility. 0-200 oC, 1-1000 atm. +B(OH)3 = B(OH)3 + log_k 0.000 + -dw 1.1e-9 + -millero 36.56 0.130 -0.00081 # d, e and f not reported by Millero, 2000 +Li+ = Li+ + log_k 0.000 + -dw 1.03e-9 + -Vm -0.37 -0.029 4E-4 # Table 43.4 +Br- = Br- + log_k 0.000 + -dw 2.01e-9 + -millero 22.98 0.0934 -0.000968 -1.675 0.05 -0.001105 +# redox-uncoupled gases +Hdg = Hdg # H2 + -Vm 20 +Oxg = Oxg # O2 + -Vm 35 +Mtg = Mtg # CH4 + -Vm 33 +# -Vm 37.5 8.7e-3 4e-4 0 0 0 5.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125 +Ntg = Ntg # N2 + -Vm 30 +H2Sg = H2Sg # H2S + -Vm 34 0.021 3e-4 0 0 0 2.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125 +# aqueous species +H2O = OH- + H+ + log_k -13.998 + delta_h 13.345 kcal +# -analytic -283.971 -0.05069842 13323.0 102.24447 -1119669.0 + -dw 5.27e-9 + -Vm -3.74 -0.02 -3.48E-4 0 0 0 -3.38E-3 # 0 - 200oC, 1 - 1000 atm, pKw(T, rho) from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15. +CO3-2 + H+ = HCO3- + log_k 10.3393 + delta_h -3.561 kcal + -analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9 + -dw 1.18e-9 + -Vm 20.4 0.235 -2.2e-3 4.34 -0.146 1.45e-3 -5e-3 5e-3 # NaHCO3.xls, Na2CO3.xls, Laliberte; 1-1400 atm, Read, 1975 +CO3-2 + 2 H+ = CO2 + H2O + log_k 16.6767 + delta_h -5.738 kcal + -analytic 464.1925 0.09344813 -26986.16 -165.75951 2248628.9 + -dw 1.92e-9 + -Vm 26.5 -0.066 0 0 0 0 -9.7E-03 # Data in Duan et al., 2006, MC 98, 131. 1-100 oC, 1-700 atm. + +SO4-2 + H+ = HSO4- + log_k 1.979 + delta_h 4.91 kcal + -analytic -5.3585 0.0183412 557.2461 + -dw 1.33e-9 +H2Sg = HSg- + H+ + log_k -6.994 + delta_h 5.30 kcal + -analytical 11.17 -0.02386 -3279.0 + -dw 2.1e-9 + -Vm 15 # H2S dissociation, delta_v = -15, Table 43.37. +B(OH)3 + H2O = B(OH)4- + H+ + log_k -9.239 + delta_h 0 kcal + -Vm 20 + +3B(OH)3 = B3O3(OH)4- + 2H2O + H+ + log_k -7.528 + delta_h 0 kcal + +4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+ + log_k -16.134 + delta_h 0 kcal + +Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+ + log_k -7.589 + delta_h 0 kcal + +Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+ + log_k -7.840 + delta_h 0 kcal + +Ca+2 + CO3-2 = CaCO3 + log_k 3.151 + delta_h 3.547 kcal + -analytic -1228.806 -0.299440 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm 25 0 0 # 1 - 1000 atm, calcite dissolution, McDonald and North, 1974, Can. J. Chem. 52, 3181 +Mg+2 + H2O = MgOH+ + H+ + log_k -11.809 + delta_h 15.419 kcal + +Mg+2 + CO3-2 = MgCO3 + log_k 2.928 + delta_h 2.535 kcal + -analytic -32.225 0.0 1093.486 12.72433 + -dw 4.21e-10 + -Vm 25 # by analogy with CaCO3 + +PHASES +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.362 +# -analytic 422.950 0.0 -18431. -147.708 + -analytic 87.46 0 -3137 -32.8 # 50 - 160oC, 1 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -Vm 46.1 # 136.14 / 2.95 + +Aragonite + CaCO3 = CO3-2 + Ca+2 + log_k -8.336 + delta_h -2.589 kcal + -analytic -171.8607 -.077993 2903.293 71.595 + -Vm 34.04 + +Arcanite + K2SO4 = + 1.0000 SO4-- + 2.0000 K+ + log_k -1.776 + -analytic 2.823 0.0 -1371.2 + -Vm 65.5 +Bischofite + MgCl2:6H2O = + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O + log_k 4.455 + -analytic 3.524 0.0 277.6 + Vm 127.1 +Bloedite + Na2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O + log_k -2.347 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite + Vm 147 +Brucite + Mg(OH)2 = + 1.0000 Mg++ + 2.0000 OH- + log_k -10.88 + -delta_H 4.85 kcal/mol +# -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002 +# -Range: 0-300 + Vm 24.6 +Burkeite + Na6CO3(SO4)2 = + 1.0000 CO3-2 + 2.0000 SO4-- + 6.0000 Na+ + log_k -0.772 + Vm 152 +Calcite + CaCO3 = CO3-2 + Ca+2 + log_k -8.406 + delta_h -2.297 kcal + -analytic -171.8329 -0.077993 2839.319 71.595 + -Vm 36.9 +Carnallite + KMgCl3:6H2O = K+ + Mg++ + 3Cl- + 6H2O + log_k 4.330 + Vm 173.7 +Celestite + SrSO4 = Sr+2 + SO4-2 + log_k -6.630 + -analytic 35.3106 -0.00422837 0. -14.99586 -318312. + -Vm 46.4 +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.083 + delta_h -9.436 kcal + -Vm 64.5 +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.881 + -analytical 1.718 0.0 -1073. + Vm 147 +Gaylussite + CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O + log_k -9.421 + +Glaserite + NaK3(SO4)2 = Na+ + 3K+ + 2SO4-2 + log_k -3.803 + +Glauberite + Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 + log_k -5.245 + Vm 99 +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.581 + delta_h -0.109 kcal + -analytic 90.318 0.0 -4213. -32.641 + -Vm 73.9 +Barite + BaSO4 = Ba+2 + SO4-2 + log_k -9.97 + delta_h 6.35 kcal + -analytic 136.035 0.0 -7680.41 -48.595 + -Vm 51.9 +Halite + NaCl = Cl- + Na+ + log_k 1.570 + -analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. + -Vm 27.1 +Hexahydrite + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.635 + -analytic -62.666 0.0 1828. 22.187 + Vm 132 +Kainite + KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O + log_k -0.193 + +Kalicinite + KHCO3 = K+ + H+ + CO3-2 + log_k -10.058 + +Kieserite + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -0.123 + Vm 53.8 +Labile_S + Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O + log_k -5.672 + +Leonhardite + MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O + log_k -0.887 + +Leonite + K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O + log_k -3.979 + +Magnesite + MgCO3 = CO3-2 + Mg+2 + log_k -7.834 + delta_h -6.169 + Vm 28.3 +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + log_k -1.214 + -analytic -3862.234 -1.19856 93713.54 1577.756 0. + Vm 216 +Misenite + K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+ + log_k -10.806 + +Nahcolite + NaHCO3 = CO3-2 + H+ + Na+ + log_k -10.742 + +Natron + Na2CO3:10H2O = CO3-2 + 2 Na+ + 10.0000 H2O + log_k -0.825 + +Nesquehonite + MgCO3:3H2O = CO3-2 + Mg+2 + 3 H2O + log_k -5.167 + +Pentahydrite + MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O + log_k -1.285 + +Pirssonite + Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O + log_k -9.234 + +Polyhalite + K2MgCa2(SO4)4:2H2O = 2K+ + Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O + log_k -13.744 + Vm 218 +Portlandite + Ca(OH)2 = Ca+2 + 2 OH- + log_k -5.190 + +Schoenite + K2Mg(SO4)2:6H2O = 2K+ + Mg+2 + 2 SO4-2 + 6H2O + log_k -4.328 + +Sylvite + KCl = K+ + Cl- + log_k 0.900 + -analytic 3.984 0.0 -919.55 + Vm 37.5 +Syngenite + K2Ca(SO4)2:H2O = 2K+ + Ca+2 + 2SO4-2 + H2O + log_k -7.448 + +Trona + Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2CO3-2 + 2H2O + log_k -11.384 + Vm 106 +Borax + Na2(B4O5(OH)4):8H2O + 2 H+ = 4 B(OH)3 + 2 Na+ + 5 H2O + log_k 12.464 + Vm 223 +Boric_acid,s + B(OH)3 = B(OH)3 + log_k -0.030 + +KB5O8:4H2O + KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+ + log_k 4.671 + +K2B4O7:4H2O + K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+ + log_k 13.906 + +NaBO2:4H2O + NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O + log_k 9.568 + +NaB5O8:5H2O + NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+ + log_k 5.895 + +Teepleite + Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O + log_k 10.840 + +CO2(g) + CO2 = CO2 + log_k -1.468 + delta_h -4.776 kcal + -analytic 108.3865 0.01985076 -6919.53 -40.45154 669365.0 + -T_c 304.2 # critical T, K + -P_c 72.80 # critical P, atm + -Omega 0.225 # acentric factor +H2O(g) + H2O = H2O + log_k 1.506; delta_h -44.03 kJ + -T_c 647.3 # critical T, K + -P_c 217.60 # critical P, atm + -Omega 0.344 # acentric factor + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 +# redox-uncoupled gases +Oxg(g) + Oxg = Oxg + -analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005 + T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 +Hdg(g) + Hdg = Hdg + -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 + -T_c 33.2 ; -P_c 12.80 ; -Omega 0.225 +Ntg(g) + Ntg = Ntg + -analytic -58.453 1.81800E-03 3199 17.909 -27460 + T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 +Mtg(g) + Mtg = Mtg + -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 + T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 +H2Sg(g) + H2Sg = H+ + HSg- + -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 + T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 + +PITZER +-B0 + Na+ Cl- 0.0765 -777.03 -4.4706 0.008946 -3.3158E-6 + K+ Cl- 0.04835 0 0 5.794E-4 + Mg+2 Cl- 0.35235 0 0 -1.943E-4 + Ca+2 Cl- 0.3159 0 0 -1.725E-4 + MgOH+ Cl- -0.1 + H+ Cl- 0.1775 0 0 -3.081E-4 + Li+ Cl- 0.1494 0 0 -1.685E-4 + Sr+2 Cl- 0.2858 0 0 0.717E-3 + Fe+2 Cl- 0.335925 + Mn+2 Cl- 0.327225 + Ba+2 Cl- 0.2628 0 0 0.6405E-3 + CaB(OH)4+ Cl- 0.12 + MgB(OH)4+ Cl- 0.16 + Na+ Br- 0.0973 0 0 7.692E-4 + K+ Br- 0.0569 0 0 7.39E-4 + H+ Br- 0.1960 0 0 -2.049E-4 + Mg+2 Br- 0.4327 0 0 -5.625E-5 + Ca+2 Br- 0.3816 0 0 -5.2275E-4 + Li+ Br- 0.1748 0 0 -1.819E-4 + Sr+2 Br- 0.331125 0 0 -0.32775E-3 + Ba+2 Br- 0.31455 0 0 -0.33825E-3 + Na+ SO4-2 0.01958 0 0 2.367E-3 + K+ SO4-2 0.04995 0 0 1.44E-3 + Mg+2 SO4-2 0.221 0 0 -0.69E-3 + Ca+2 SO4-2 0.2 + H+ SO4-2 0.0298 + Li+ SO4-2 0.136275 0 0 0.5055E-3 + Sr+2 SO4-2 0.200 0 0 -2.9E-3 + Fe+2 SO4-2 0.2568 + Mn+2 SO4-2 0.2065 + Na+ HSO4- 0.0454 + K+ HSO4- -0.0003 + Mg+2 HSO4- 0.4746 + Ca+2 HSO4- 0.2145 + H+ HSO4- 0.2065 + Fe+2 HSO4- 0.4273 + Na+ OH- 0.0864 0 0 7.00E-4 + K+ OH- 0.1298 + Ca+2 OH- -0.1747 + Li+ OH- 0.015 + Ba+2 OH- 0.17175 + Na+ HCO3- 0.0277 0 0 1.00E-3 + K+ HCO3- 0.0296 0 0 0.996E-3 + Mg+2 HCO3- 0.329 + Ca+2 HCO3- 0.4 + Sr+2 HCO3- 0.12 + Na+ CO3-2 0.0399 0 0 1.79E-3 + K+ CO3-2 0.1488 0 0 1.788E-3 + Na+ B(OH)4- -0.0427 + Na+ B3O3(OH)4- -0.056 + Na+ B4O5(OH)4-2 -0.11 + K+ B(OH)4- 0.035 + K+ B3O3(OH)4- -0.13 + K+ B4O5(OH)4-2 -0.022 +-B1 + Na+ Cl- 0.2664 0 0 6.1608E-5 1.0715E-6 + K+ Cl- 0.2122 0 0 10.71E-4 + Mg+2 Cl- 1.6815 0 0 3.6525E-3 + Ca+2 Cl- 1.614 0 0 3.9E-3 + MgOH+ Cl- 1.658 + H+ Cl- 0.2945 0 0 1.419E-4 + Li+ Cl- 0.3074 0 0 5.366E-4 + Sr+2 Cl- 1.667 0 0 2.8425E-3 + Fe+2 Cl- 1.53225 + Mn+2 Cl- 1.55025 + Ba+2 Cl- 1.49625 0 0 3.2325E-3 + Na+ Br- 0.2791 0 0 10.79E-4 + K+ Br- 0.2212 0 0 17.40E-4 + H+ Br- 0.3564 0 0 4.467E-4 + Mg+2 Br- 1.753 0 0 3.8625E-3 + Ca+2 Br- 1.613 0 0 6.0375E-3 + Li+ Br- 0.2547 0 0 6.636E-4 + Sr+2 Br- 1.7115 0 0 6.5325E-3 + Ba+2 Br- 1.56975 0 0 6.78E-3 + Na+ SO4-2 1.113 0 0 5.6325E-3 + K+ SO4-2 0.7793 0 0 6.6975E-3 + Mg+2 SO4-2 3.343 0 0 1.53E-2 + Ca+2 SO4-2 3.1973 0 0 5.46E-2 + Li+ SO4-2 1.2705 0 0 1.41E-3 + Sr+2 SO4-2 3.1973 0 0 27.0E-3 + Fe+2 SO4-2 3.063 + Mn+2 SO4-2 2.9511 + Na+ HSO4- 0.398 + K+ HSO4- 0.1735 + Mg+2 HSO4- 1.729 + Ca+2 HSO4- 2.53 + H+ HSO4- 0.5556 + Fe+2 HSO4- 3.48 + Na+ OH- 0.253 0 0 1.34E-4 + K+ OH- 0.32 + Ca+2 OH- -0.2303 + Li+ OH- 0.14 + Ba+2 OH- 1.2 + Na+ HCO3- 0.0411 0 0 1.10E-3 + K+ HCO3- -0.013 0 0 1.104E-3 + Mg+2 HCO3- 0.6072 + Ca+2 HCO3- 2.977 + Na+ CO3-2 1.389 0 0 2.05E-3 + K+ CO3-2 1.43 0 0 2.051E-3 + Na+ B(OH)4- 0.089 + Na+ B3O3(OH)4- -0.910 + Na+ B4O5(OH)4-2 -0.40 + K+ B(OH)4- 0.14 +-B2 + Mg+2 SO4-2 -37.23 0 0 -0.253 + Ca+2 SO4-2 -54.24 0 0 -0.516 + Sr+2 SO4-2 -54.24 0 0 -0.42 + Fe+2 SO4-2 -42.0 + Mn+2 SO4-2 -40.0 + Ca+2 OH- -5.72 +-C0 + Na+ Cl- 0.00127 33.317 0.09421 -4.655E-5 + K+ Cl- -0.00084 0 0 -5.095E-5 + Mg+2 Cl- 0.00519 0 0 -1.64933E-4 + Ca+2 Cl- -0.00034 + H+ Cl- 0.0008 0 0 6.213E-5 + Li+ Cl- 0.00359 0 0 -4.520E-5 + Sr+2 Cl- -0.00130 + Fe+2 Cl- -0.00860725 + Mn+2 Cl- -0.0204972 + Ba+2 Cl- -0.0193782 0 0 -1.53796E-4 + Na+ Br- 0.00116 0 0 -9.30E-5 + K+ Br- -0.00180 0 0 -7.004E-5 + H+ Br- 0.00827 0 0 -5.685E-5 + Mg+2 Br- 0.00312 + Ca+2 Br- -0.00257 + Li+ Br- 0.0053 0 0 -2.813E-5 + Sr+2 Br- 0.00122506 + Ba+2 Br- -0.0159576 + Na+ SO4-2 0.00497 0 0 -4.87904E-4 + Mg+2 SO4-2 0.025 0 0 0.523E-3 + H+ SO4-2 0.0438 + Li+ SO4-2 -0.00399338 0 0 -2.33345E-4 + Fe+2 SO4-2 0.0209 + Mn+2 SO4-2 0.01636 + Na+ OH- 0.0044 0 0 -18.94E-5 + K+ OH- 0.0041 + K+ HCO3- -0.008 + Na+ CO3-2 0.0044 + K+ CO3-2 -0.0015 + Na+ B(OH)4- 0.0114 +-THETA + K+ Na+ -0.012 + Mg+2 Na+ 0.07 + Ca+2 Na+ 0.07 + Sr+2 Na+ 0.051 + H+ Na+ 0.036 + Ca+2 K+ 0.032 + H+ K+ 0.005 + Ca+2 Mg+2 0.007 + H+ Mg+2 0.1 + H+ Ca+2 0.092 + SO4-2 Cl- 0.02 + HSO4- Cl- -0.006 + OH- Cl- -0.05 + HCO3- Cl- 0.03 + CO3-2 Cl- -0.02 + B(OH)4- Cl- -0.065 + B3O3(OH)4- Cl- 0.12 + B4O5(OH)4-2 Cl- 0.074 + OH- Br- -0.065 + OH- SO4-2 -0.013 + HCO3- SO4-2 0.01 + CO3-2 SO4-2 0.02 + B(OH)4- SO4-2 -0.012 + B3O3(OH)4- SO4-2 0.10 + B4O5(OH)4-2 SO4-2 0.12 + CO3-2 OH- 0.1 + CO3-2 HCO3- -0.04 + B3O3(OH)4- HCO3- -0.10 + B4O5(OH)4-2 HCO3- -0.087 +-LAMBDA + Na+ CO2 0.08 + K+ CO2 0.051 + Mg+2 CO2 0.183 + Ca+2 CO2 0.183 + Cl- CO2 -0.005 + SO4-2 CO2 0.097 + HSO4- CO2 -0.003 + Na+ B(OH)3 -0.097 + K+ B(OH)3 -0.14 + Cl- B(OH)3 0.091 + SO4-2 B(OH)3 0.018 + B3O3(OH)4- B(OH)3 -0.20 +-ZETA + H+ Cl- B(OH)3 -0.0102 + Na+ SO4-2 B(OH)3 0.046 + Na+ SO4-2 CO2 -0.02 +-PSI + Na+ K+ Cl- -0.0018 + Na+ K+ Br- -0.0022 + Na+ K+ SO4-2 -0.010 + Na+ K+ HCO3- -0.003 + Na+ K+ CO3-2 0.003 + Na+ Ca+2 Cl- -0.007 + Na+ Sr+2 Cl- -0.0021 + Na+ Ca+2 SO4-2 -0.055 + Na+ Mg+2 Cl- -0.012 + Na+ Mg+2 SO4-2 -0.015 + Na+ H+ Cl- -0.004 + Na+ H+ Br- -0.012 + Na+ H+ HSO4- -0.0129 + K+ Ca+2 Cl- -0.025 + K+ Mg+2 Cl- -0.022 + K+ Mg+2 SO4-2 -0.048 + K+ H+ Cl- -0.011 + K+ H+ Br- -0.021 + K+ H+ SO4-2 0.197 + K+ H+ HSO4- -0.0265 + Ca+2 Mg+2 Cl- -0.012 + Ca+2 Mg+2 SO4-2 0.024 + Ca+2 H+ Cl- -0.015 + Mg+2 MgOH+ Cl- 0.028 + Mg+2 H+ Cl- -0.011 + Mg+2 H+ HSO4- -0.0178 + Cl- Br- K+ 0.0000 + Cl- SO4-2 Na+ 0.0014 + Cl- SO4-2 Ca+2 -0.018 + Cl- SO4-2 Mg+2 -0.004 + Cl- HSO4- Na+ -0.006 + Cl- HSO4- H+ 0.013 + Cl- OH- Na+ -0.006 + Cl- OH- K+ -0.006 + Cl- OH- Ca+2 -0.025 + Cl- HCO3- Na+ -0.015 + Cl- HCO3- Mg+2 -0.096 + Cl- CO3-2 Na+ 0.0085 + Cl- CO3-2 K+ 0.004 + Cl- B(OH)4- Na+ -0.0073 + Cl- B3O3(OH)4- Na+ -0.024 + Cl- B4O5(OH)4-2 Na+ 0.026 + SO4-2 HSO4- Na+ -0.0094 + SO4-2 HSO4- K+ -0.0677 + SO4-2 HSO4- Mg+2 -0.0425 + SO4-2 OH- Na+ -0.009 + SO4-2 OH- K+ -0.050 + SO4-2 HCO3- Na+ -0.005 + SO4-2 HCO3- Mg+2 -0.161 + SO4-2 CO3-2 Na+ -0.005 + SO4-2 CO3-2 K+ -0.009 + OH- CO3-2 Na+ -0.017 + OH- CO3-2 K+ -0.01 + OH- Br- Na+ -0.018 + OH- Br- K+ -0.014 + HCO3- CO3-2 Na+ 0.002 + HCO3- CO3-2 K+ 0.012 + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + log_k 0.0 + + Na+ + X- = NaX + log_k 0.0 + + K+ + X- = KX + log_k 0.7 + delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + log_k -0.08 + delta_h 1.4 # Merriam & Thomas, 1956 + + Ca+2 + 2X- = CaX2 + log_k 0.8 + delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2X- = MgX2 + log_k 0.6 + delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2X- = SrX2 + log_k 0.91 + delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2X- = BaX2 + log_k 0.91 + delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2X- = MnX2 + log_k 0.52 + + Fe+2 + 2X- = FeX2 + log_k 0.44 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + log_k 0.0 + + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + log_k 0.0 + + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 # = -pKa2,int + +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + log_k -17.60 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + log_k -7.2 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + log_k -3.5 # table 10.5 +# Iron +# Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ +# log_k 0.7 # LFER using table 10.5 + +# Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ +# log_k -2.5 # LFER using table 10.5 + +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + log_k -11.55 + +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O + log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + log_k 0.79 +# +# Carbonate: Van Geen et al., 1994 reoptimized for HFO +# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L +# +# Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O +# log_k 12.56 +# +# Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O +# log_k 20.62 + + +END +MEAN GAM +CaCl2 +CaSO4 +CaCO3 +Ca(OH)2 +MgCl2 +MgSO4 +MgCO3 +Mg(OH)2 +NaCl +Na2SO4 +NaHCO3 +Na2CO3 +NaOH +KCl +K2SO4 +KHCO3 +K2CO3 +KOH +HCl +H2SO4 +HBr + +END + +# For the reaction aA + bB = cC + dD, +# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), +# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). +# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. +# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. +# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# hard-coded in calc_PR(): +# kij CH4 CO2 H2S N2 +# H2O 0.49 0.19 0.19 0.49 +# ============================================================================================= +# Temperature- and pressure-dependent volumina of species and phases are calculated from +# coefficients entered as: -Vm a b c d e f kappaC b_Av +# The volume is Vm(t, P, I) = a + b * t + c * t^2 +# + z^2 / 2 * Av * f(I^0.5) + (d + e * t + f * t^2) * I +# - kappaC * (P - 1). +# t is temperature in oC. +# z is charge of the solute species. +# Av is the Debye-Hueckel limiting slope, cf. Redlich and Meyer, Chem. Rev. 64, 221. +# b_Av constrains the Debye-Hueckel slope: f(I^0.5) = ln(1 + b_Av * I^0.5) / b_Av, +# I is ionic strength. If b_Av = 0, f(I^0.5) = I^0.5. +# kappaC is a compression constant, cm3/mol/atm. +# Av (P, T) is calculated using the dielectric constant of water from Bradley and Pitzer, 1979, JPC 83, 1599, +# and the compressibility of pure water. +# The density of pure water (0 < P < 3 atm, -20 < t < 100) is calculated with eqn 2.6 from +# Wagner and Pruss, 2002, J. Phys. Chem. Ref. Data 31, 387. At higher P,T with polynomials +# interpolated from IAPWS table 3 (2007). +# +# Data for species' a-b-c-d-e-f-kappaC-b_Av were fitted or taken primarily from +# Millero, 1983, Chpt. 43 in Chem. Ocean. vol. 8, Table 43.4, +# Millero, 2001, The Physical Chemistry of Natural Waters. Wiley, Appendix 14, +# Laliberte, 2009, J. Chem. Eng. Data 54, 1725, **.xls data sets in the Supplementary Information. +# H+ has the reference volume of 0 at all P, T. +# OH- is fitted from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15, 0-200 oC, 1-2000 atm. +# For Cl-, a-b-c-d-e-f-kappaC-b_Av were obtained from densities of HCl solutions up to 176 oC, 1 - 280 atm. +# The a..f-kappaC-b_Av values of cations were extracted from the densities of cation-Cl-solutions. +# Other anions then follow from the measured densities of cation-anion solutions. +# If -Vm is not defined, the a-f values from -Millero a b c d e f (if available) will be used for calculating +# Vm(t). +# +# redox-uncoupled gases have been added for H2 (Hdg), O2 (Oxg), CH4 (Mtg), N2 (Ntg), +# H2S (H2Sg, species HSg-, etc.). +# +# Data for minerals' a (= MW (g/mol) / rho (g/cm3)) are defined using rho from +# Deer, Howie and Zussman, The rock-forming minerals, Longman. +# ============================================================================================= +# It remains the responsibility of the user to check the calculated results, for example with +# measured solubilities as a function of (P, T). diff --git a/redox/Acetate-Goethite.pqi b/redox/Acetate-Goethite.pqi new file mode 100644 index 00000000..d7ba4316 --- /dev/null +++ b/redox/Acetate-Goethite.pqi @@ -0,0 +1,25 @@ +DATABASE C:\Programs\phreeqc-trunk\database\redox\redox.dat +SOLUTION_MASTER_SPECIES +Acetate HAcetate 0.0 Acetate 59. +SOLUTION_SPECIES +HAcetate = HAcetate + log_k 0 +HAcetate = Acetate- + H+ + log_k -4.7572 + +SOLUTION 1 Goethite reduction by organic matter + pH 7 + Na 1 charge + Acetate 2 + Amm 1 +EQUILIBRIUM_PHASES 1 + redoxGoethite 0 0.05 +REACTION 1 + Acetate -1.0 + CH3COO 0.7 + Ferric -5.6 + Ferrous 5.6 + CH3COO 0.3 + C5H7O2Amm -0.12 + 0.1 mmol +END \ No newline at end of file diff --git a/redox/redox.dat b/redox/redox.dat new file mode 100644 index 00000000..794659a7 --- /dev/null +++ b/redox/redox.dat @@ -0,0 +1,1037 @@ +SOLUTION_MASTER_SPECIES + H H+ -1 H 1.008 + H(0) H2 0 H + H(1) H+ -1 0 + Hzero Hzero2 0 Hzero 1 + E e- 0 0 1 + O H2O 0 O 16 + O(0) O2 0 O + O(-2) H2O 0 0 + Ozero Ozero2 0 Ozero 16 + Ca Ca+2 0 Ca 40.08 + Mg Mg+2 0 Mg 24.312 + Na Na+ 0 Na 22.9898 + K K+ 0 K 39.102 + Ferrous Ferrous+2 0 Ferrous 55.847 + Ferric Ferric+3 -2 Ferric 55.847 + Manganous Manganous+2 0 Manganous 54.938 + Manganic Manganic+3 0 Manganic 54.938 + Al Al+3 0 Al 26.9815 + Ba Ba+2 0 Ba 137.34 + Sr Sr+2 0 Sr 87.62 + Si H4SiO4 0 SiO2 28.0843 + Cl Cl- 0 Cl 35.453 + C CO3-2 2 HCO3 12.0111 + C(4) CO3-2 2 HCO3 12.0111 + Methane MethaneH4 0 MethaneH4 16.0143 + Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 + Sulfate SulfateO4-2 0 SulfateO4 32.064 + Sulfide HSulfide- 1 Sulfide 32.064 + Nitrate NitrateO3- 0 Nitrate 14.0067 + Nitrite NitriteO2- 0 Nitrite 14.0067 + Nzero Nzero2 0 Nzero 14.0067 + Amm AmmH4+ 0 Amm 14.0067 + B H3BO3 0 B 10.81 + P PO4-3 2 P 30.9738 + F F- 0 F 18.9984 + Li Li+ 0 Li 6.939 + Br Br- 0 Br 79.904 + Zn Zn+2 0 Zn 65.37 + Cd Cd+2 0 Cd 112.4 + Pb Pb+2 0 Pb 207.19 + Cupric Cupric+2 0 Cupric 63.546 + Cuprous Cuprous+ 0 Cuprous 63.546 +SOLUTION_SPECIES +H+ = H+ + log_k 0 + -gamma 9 0 + -dw 9.31e-009 +e- = e- + log_k 0 +H2O = H2O + log_k 0 +Ca+2 = Ca+2 + log_k 0 + -gamma 5 0.165 + -dw 7.93e-010 + -millero -19.69 0.1058 -0.001256 1.617 -0.075 0.0008262 +Mg+2 = Mg+2 + log_k 0 + -gamma 5.5 0.2 + -dw 7.05e-010 + -millero -22.32 0.0868 -0.0016 2.017 -0.125 0.001457 +Na+ = Na+ + log_k 0 + -gamma 4 0.075 + -dw 1.33e-009 + -millero -3.46 0.1092 -0.000768 2.698 -0.106 0.001651 +K+ = K+ + log_k 0 + -gamma 3.5 0.015 + -dw 1.96e-009 + -millero 7.26 0.0892 -0.000736 2.722 -0.101 0.00151 +Ferrous+2 = Ferrous+2 + log_k 0 + -gamma 6 0 + -dw 7.19e-010 +Manganous+2 = Manganous+2 + log_k 0 + -gamma 6 0 + -dw 6.88e-010 +Al+3 = Al+3 + log_k 0 + -gamma 9 0 + -dw 5.59e-010 +Ba+2 = Ba+2 + log_k 0 + -gamma 5 0 + -dw 8.48e-010 +Sr+2 = Sr+2 + log_k 0 + -gamma 5.26 0.121 + -dw 7.94e-010 + -millero -18.44 0.0082 -0.0006 1.727 -0.067 0.00084 +H4SiO4 = H4SiO4 + log_k 0 + -dw 1.1e-009 + -millero 56 0 0 0 0 0 +Cl- = Cl- + log_k 0 + -gamma 3.5 0.015 + -dw 2.03e-009 + -millero 16.37 0.0896 -0.001264 -1.494 0.034 -0.000621 +CO3-2 = CO3-2 + log_k 0 + -gamma 5.4 0 + -dw 9.55e-010 + -millero -8.74 0.3 -0.004064 5.65 0 0 +SulfateO4-2 = SulfateO4-2 + log_k 0 + -gamma 5 -0.04 + -dw 1.07e-009 + -millero 9.26 0.284 -0.003808 0.4348 -0.0099143 -8.4762e-005 +NitrateO3- = NitrateO3- + log_k 0 + -dw 1.9e-009 + -millero 25.51 0.1888 -0.001984 -0.654 0 0 +H3BO3 = H3BO3 + log_k 0 + -dw 1.1e-009 + -millero 36.56 0.13 -0.00081 0 0 0 +PO4-3 = PO4-3 + log_k 0 + -gamma 4 0 + -dw 6.12e-010 +F- = F- + log_k 0 + -gamma 3.5 0 + -dw 1.46e-009 + -millero -3.05 0.3276 -0.00352 1.271 -0.074 8.857e-005 +Li+ = Li+ + log_k 0 + -gamma 6 0 + -dw 1.03e-009 +Br- = Br- + log_k 0 + -gamma 3 0 + -dw 2.01e-009 + -millero 22.98 0.0934 -0.000968 -1.675 0.05 -0.001105 +Zn+2 = Zn+2 + log_k 0 + -gamma 5 0 + -dw 7.15e-010 +Cd+2 = Cd+2 + log_k 0 + -dw 7.17e-010 +Pb+2 = Pb+2 + log_k 0 + -dw 9.45e-010 +Cupric+2 = Cupric+2 + log_k 0 + -gamma 6 0 + -dw 7.33e-010 +H2O = OH- + H+ + log_k -14 + delta_h 13.362 kcal + -analytical_expression -283.971 -0.05069842 13323 102.24447 -1119669 0 + -gamma 3.5 0 + -dw 5.27e-009 +2H2O = O2 + 4H+ + 4e- + log_k -86.08 + delta_h 134.79 kcal + -dw 2.35e-009 +Ozero2 = Ozero2 + log_k 0 + -dw 2.35e-009 +2H+ + 2e- = H2 + log_k -3.15 + delta_h -1.759 kcal + -dw 5.1e-009 +Hzero2 = Hzero2 + log_k 0 + -dw 5.1e-009 +H+ + CO3-2 = HCO3- + log_k 10.329 + delta_h -3.561 kcal + -analytical_expression 107.8871 0.03252849 -5151.79 -38.92561 563713.9 0 + -gamma 5.4 0 + -dw 1.18e-009 + -millero 21.07 0.185 -0.002248 2.29 -0.006644 -3.667e-006 +2H+ + CO3-2 = CO2 + H2O + log_k 16.681 + delta_h -5.738 kcal + -analytical_expression 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 0 + -dw 1.92e-009 +MethaneH4 = MethaneH4 + log_k 0 + delta_h -61.039 kcal + -dw 1.85e-009 +H+ + SulfateO4-2 = HSulfateO4- + log_k 1.988 + delta_h 3.85 kcal + -analytical_expression -56.889 0.006473 2307.9 19.8858 0 0 + -dw 1.33e-009 +HSulfide- = HSulfide- + log_k 0 + -gamma 3.5 0 + -dw 1.73e-009 +HSulfide- = Sulfide-2 + H+ + log_k -12.918 + delta_h 12.1 kcal + -gamma 5 0 + -dw 7.31e-010 +H+ + HSulfide- = H2Sulfide + log_k 6.994 + delta_h -5.3 kcal + -analytical_expression -11.17 0.02386 3279 0 0 0 + -dw 2.1e-009 +NitriteO2- = NitriteO2- + log_k 0 + -gamma 3 0 + -dw 1.91e-009 +Nzero2 = Nzero2 + log_k 0 + -dw 1.96e-009 +AmmH4+ = AmmH3 + H+ + log_k -9.252 + delta_h 12.48 kcal + -analytical_expression 0.6322 -0.001225 -2835.76 0 0 0 + -dw 2.28e-009 +AmmH4+ = AmmH4+ + log_k 0 + -gamma 2.5 0 + -dw 1.98e-009 + -millero 17.47 -0.0034 0.00076 0 0 0 +AmmH4+ + SulfateO4-2 = AmmH4SulfateO4- + log_k 1.11 +H3BO3 = H2BO3- + H+ + log_k -9.24 + delta_h 3.224 kcal +F- + H3BO3 = BF(OH)3- + log_k -0.4 + delta_h 1.85 kcal +2F- + H+ + H3BO3 = BF2(OH)2- + H2O + log_k 7.63 + delta_h 1.618 kcal +3F- + 2H+ + H3BO3 = BF3OH- + 2H2O + log_k 13.67 + delta_h -1.614 kcal +4F- + 3H+ + H3BO3 = BF4- + 3H2O + log_k 20.28 + delta_h -1.846 kcal +H+ + PO4-3 = HPO4-2 + log_k 12.346 + delta_h -3.53 kcal + -gamma 4 0 + -dw 6.9e-010 +2H+ + PO4-3 = H2PO4- + log_k 19.553 + delta_h -4.52 kcal + -gamma 4.5 0 + -dw 8.46e-010 + -millero 33.6 0 0 0 0 0 +F- + H+ = HF + log_k 3.18 + delta_h 3.18 kcal + -analytical_expression -2.033 0.012645 429.01 0 0 0 +2F- + H+ = HF2- + log_k 3.76 + delta_h 4.55 kcal +Ca+2 + H2O = CaOH+ + H+ + log_k -12.78 +Ca+2 + CO3-2 = CaCO3 + log_k 3.224 + delta_h 3.545 kcal + -analytical_expression -1228.732 -0.29944 35512.75 485.818 0 0 + -dw 4.46e-010 +Ca+2 + H+ + CO3-2 = CaHCO3+ + log_k 11.435 + delta_h -0.871 kcal + -analytical_expression 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 0 + -gamma 5.4 0 + -dw 5.06e-010 +Ca+2 + SulfateO4-2 = CaSulfateO4 + log_k 2.3 + delta_h 1.65 kcal + -dw 4.71e-010 +Ca+2 + HSulfateO4- = CaHSulfateO4+ + log_k 1.08 +Ca+2 + PO4-3 = CaPO4- + log_k 6.459 + delta_h 3.1 kcal +Ca+2 + HPO4-2 = CaHPO4 + log_k 2.739 + delta_h 3.3 kcal +Ca+2 + H2PO4- = CaH2PO4+ + log_k 1.408 + delta_h 3.4 kcal +Ca+2 + F- = CaF+ + log_k 0.94 + delta_h 4.12 kcal +H2O + Mg+2 = MgOH+ + H+ + log_k -11.44 + delta_h 15.952 kcal +Mg+2 + CO3-2 = MgCO3 + log_k 2.98 + delta_h 2.713 kcal + -analytical_expression 0.991 0.00667 0 0 0 0 +H+ + Mg+2 + CO3-2 = MgHCO3+ + log_k 11.399 + delta_h -2.771 kcal + -analytical_expression 48.6721 0.03252849 -2614.335 -18.00263 563713.9 0 +Mg+2 + SulfateO4-2 = MgSulfateO4 + log_k 2.37 + delta_h 4.55 kcal +Mg+2 + PO4-3 = MgPO4- + log_k 6.589 + delta_h 3.1 kcal +HPO4-2 + Mg+2 = MgHPO4 + log_k 2.87 + delta_h 3.3 kcal +H2PO4- + Mg+2 = MgH2PO4+ + log_k 1.513 + delta_h 3.4 kcal +F- + Mg+2 = MgF+ + log_k 1.82 + delta_h 3.2 kcal +H2O + Na+ = NaOH + H+ + log_k -14.18 +Na+ + CO3-2 = NaCO3- + log_k 1.27 + delta_h 8.91 kcal + -dw 5.85e-010 +HCO3- + Na+ = NaHCO3 + log_k -0.25 + -dw 6.73e-010 +Na+ + SulfateO4-2 = NaSulfateO4- + log_k 0.7 + delta_h 1.12 kcal + -dw 6.18e-010 +HPO4-2 + Na+ = NaHPO4- + log_k 0.29 +F- + Na+ = NaF + log_k -0.24 +H2O + K+ = KOH + H+ + log_k -14.46 +K+ + SulfateO4-2 = KSulfateO4- + log_k 0.85 + delta_h 2.25 kcal + -analytical_expression 3.106 0 -673.6 0 0 0 + -dw 7.46e-010 +HPO4-2 + K+ = KHPO4- + log_k 0.29 +Ferrous+2 + H2O = FerrousOH+ + H+ + log_k -9.5 + delta_h 13.2 kcal +Cl- + Ferrous+2 = FerrousCl+ + log_k 0.14 +Ferrous+2 + CO3-2 = FerrousCO3 + log_k 4.38 +Ferrous+2 + HCO3- = FerrousHCO3+ + log_k 2 +Ferrous+2 + SulfateO4-2 = FerrousSulfateO4 + log_k 2.25 + delta_h 3.23 kcal +Ferrous+2 + HSulfateO4- = FerrousHSulfateO4+ + log_k 1.08 +Ferrous+2 + 2HSulfide- = Ferrous(HSulfide)2 + log_k 8.95 +Ferrous+2 + 3HSulfide- = Ferrous(HSulfide)3- + log_k 10.987 +Ferrous+2 + HPO4-2 = FerrousHPO4 + log_k 3.6 +Ferrous+2 + H2PO4- = FerrousH2PO4+ + log_k 2.7 +F- + Ferrous+2 = FerrousF+ + log_k 1 +Ferric+3 = Ferric+3 + log_k 0 + -gamma 9 0 +Ferric+3 + H2O = FerricOH+2 + H+ + log_k -2.19 + delta_h 10.4 kcal +Ferric+3 + 2H2O = Ferric(OH)2+ + 2H+ + log_k -5.67 + delta_h 17.1 kcal +Ferric+3 + 3H2O = Ferric(OH)3 + 3H+ + log_k -12.56 + delta_h 24.8 kcal +Ferric+3 + 4H2O = Ferric(OH)4- + 4H+ + log_k -21.6 + delta_h 31.9 kcal +2Ferric+3 + 2H2O = Ferric2(OH)2+4 + 2H+ + log_k -2.95 + delta_h 13.5 kcal +3Ferric+3 + 4H2O = Ferric3(OH)4+5 + 4H+ + log_k -6.3 + delta_h 14.3 kcal +Cl- + Ferric+3 = FerricCl+2 + log_k 1.48 + delta_h 5.6 kcal +2Cl- + Ferric+3 = FerricCl2+ + log_k 2.13 +3Cl- + Ferric+3 = FerricCl3 + log_k 1.13 +Ferric+3 + SulfateO4-2 = FerricSulfateO4+ + log_k 4.04 + delta_h 3.91 kcal +Ferric+3 + HSulfateO4- = FerricHSulfateO4+2 + log_k 2.48 +Ferric+3 + 2SulfateO4-2 = Ferric(SulfateO4)2- + log_k 5.38 + delta_h 4.6 kcal +Ferric+3 + HPO4-2 = FerricHPO4+ + log_k 5.43 + delta_h 5.76 kcal +Ferric+3 + H2PO4- = FerricH2PO4+2 + log_k 5.43 +F- + Ferric+3 = FerricF+2 + log_k 6.2 + delta_h 2.7 kcal +2F- + Ferric+3 = FerricF2+ + log_k 10.8 + delta_h 4.8 kcal +3F- + Ferric+3 = FerricF3 + log_k 14 + delta_h 5.4 kcal +H2O + Manganous+2 = ManganousOH+ + H+ + log_k -10.59 + delta_h 14.4 kcal +Cl- + Manganous+2 = ManganousCl+ + log_k 0.61 +2Cl- + Manganous+2 = ManganousCl2 + log_k 0.25 +3Cl- + Manganous+2 = ManganousCl3- + log_k -0.31 +Manganous+2 + CO3-2 = ManganousCO3 + log_k 4.9 +HCO3- + Manganous+2 = ManganousHCO3+ + log_k 1.95 +Manganous+2 + SulfateO4-2 = ManganousSulfateO4 + log_k 2.25 + delta_h 3.37 kcal +Manganous+2 + 2NitrateO3- = Manganous(NitrateO3)2 + log_k 0.6 + delta_h -0.396 kcal +F- + Manganous+2 = ManganousF+ + log_k 0.84 +Manganic+3 = Manganic+3 + log_k 0 +Al+3 + H2O = AlOH+2 + H+ + log_k -5 + delta_h 11.49 kcal + -analytical_expression -38.253 0 -656.27 14.327 0 0 +Al+3 + 2H2O = Al(OH)2+ + 2H+ + log_k -10.1 + delta_h 26.9 kcal + -analytical_expression 88.5 0 -9391.6 -27.121 0 0 +Al+3 + 3H2O = Al(OH)3 + 3H+ + log_k -16.9 + delta_h 39.89 kcal + -analytical_expression 226.374 0 -18247.8 -73.597 0 0 +Al+3 + 4H2O = Al(OH)4- + 4H+ + log_k -22.7 + delta_h 42.3 kcal + -analytical_expression 51.578 0 -11168.9 -14.865 0 0 +Al+3 + SulfateO4-2 = AlSulfateO4+ + log_k 3.5 + delta_h 2.29 kcal +Al+3 + 2SulfateO4-2 = Al(SulfateO4)2- + log_k 5 + delta_h 3.11 kcal +Al+3 + HSulfateO4- = AlHSulfateO4+2 + log_k 0.46 +Al+3 + F- = AlF+2 + log_k 7 + delta_h 1.06 kcal +Al+3 + 2F- = AlF2+ + log_k 12.7 + delta_h 1.98 kcal +Al+3 + 3F- = AlF3 + log_k 16.8 + delta_h 2.16 kcal +Al+3 + 4F- = AlF4- + log_k 19.4 + delta_h 2.2 kcal +Al+3 + 5F- = AlF5-2 + log_k 20.6 + delta_h 1.84 kcal +Al+3 + 6F- = AlF6-3 + log_k 20.6 + delta_h -1.67 kcal +H4SiO4 = H3SiO4- + H+ + log_k -9.83 + delta_h 6.12 kcal + -analytical_expression -302.3724 -0.050698 15669.69 108.18466 -1119669 0 +H4SiO4 = H2SiO4-2 + 2H+ + log_k -23 + delta_h 17.6 kcal + -analytical_expression -294.0184 -0.07265 11204.49 108.18466 -1119669 0 +6F- + 4H+ + H4SiO4 = SiF6-2 + 4H2O + log_k 30.18 + delta_h -16.26 kcal +Ba+2 + H2O = BaOH+ + H+ + log_k -13.47 +Ba+2 + CO3-2 = BaCO3 + log_k 2.71 + delta_h 3.55 kcal + -analytical_expression 0.113 0.008721 0 0 0 0 +Ba+2 + HCO3- = BaHCO3+ + log_k 0.982 + delta_h 5.56 kcal + -analytical_expression -3.0938 0.013669 0 0 0 0 +Ba+2 + SulfateO4-2 = BaSulfateO4 + log_k 2.7 +H2O + Sr+2 = SrOH+ + H+ + log_k -13.29 + -gamma 5 0 +H+ + Sr+2 + CO3-2 = SrHCO3+ + log_k 11.509 + delta_h 2.489 kcal + -analytical_expression 104.6391 0.04739549 -5151.79 -38.92561 563713.9 0 + -gamma 5.4 0 +Sr+2 + CO3-2 = SrCO3 + log_k 2.81 + delta_h 5.22 kcal + -analytical_expression -1.019 0.012826 0 0 0 0 +Sr+2 + SulfateO4-2 = SrSulfateO4 + log_k 2.29 + delta_h 2.08 kcal +H2O + Li+ = LiOH + H+ + log_k -13.64 +Li+ + SulfateO4-2 = LiSulfateO4- + log_k 0.64 +Cuprous+ = Cuprous+ + log_k 0 + -gamma 2.5 0 +Cupric+2 + H2O = CupricOH+ + H+ + log_k -8 + -gamma 4 0 +Cupric+2 + 2H2O = Cupric(OH)2 + 2H+ + log_k -13.68 +Cupric+2 + 3H2O = Cupric(OH)3- + 3H+ + log_k -26.9 +Cupric+2 + 4H2O = Cupric(OH)4-2 + 4H+ + log_k -39.6 +Cupric+2 + SulfateO4-2 = CupricSulfateO4 + log_k 2.31 + delta_h 1.22 kcal +H2O + Zn+2 = ZnOH+ + H+ + log_k -8.96 + delta_h 13.4 kcal +2H2O + Zn+2 = Zn(OH)2 + 2H+ + log_k -16.9 +3H2O + Zn+2 = Zn(OH)3- + 3H+ + log_k -28.4 +4H2O + Zn+2 = Zn(OH)4-2 + 4H+ + log_k -41.2 +Cl- + Zn+2 = ZnCl+ + log_k 0.43 + delta_h 7.79 kcal +2Cl- + Zn+2 = ZnCl2 + log_k 0.45 + delta_h 8.5 kcal +3Cl- + Zn+2 = ZnCl3- + log_k 0.5 + delta_h 9.56 kcal +4Cl- + Zn+2 = ZnCl4-2 + log_k 0.2 + delta_h 10.96 kcal +Zn+2 + CO3-2 = ZnCO3 + log_k 5.3 +Zn+2 + 2CO3-2 = Zn(CO3)2-2 + log_k 9.63 +HCO3- + Zn+2 = ZnHCO3+ + log_k 2.1 +SulfateO4-2 + Zn+2 = ZnSulfateO4 + log_k 2.37 + delta_h 1.36 kcal +2SulfateO4-2 + Zn+2 = Zn(SulfateO4)2-2 + log_k 3.28 +Cd+2 + H2O = CdOH+ + H+ + log_k -10.08 + delta_h 13.1 kcal +Cd+2 + 2H2O = Cd(OH)2 + 2H+ + log_k -20.35 +Cd+2 + 3H2O = Cd(OH)3- + 3H+ + log_k -33.3 +Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ + log_k -47.35 +Cd+2 + Cl- = CdCl+ + log_k 1.98 + delta_h 0.59 kcal +Cd+2 + 2Cl- = CdCl2 + log_k 2.6 + delta_h 1.24 kcal +Cd+2 + 3Cl- = CdCl3- + log_k 2.4 + delta_h 3.9 kcal +Cd+2 + CO3-2 = CdCO3 + log_k 2.9 +Cd+2 + 2CO3-2 = Cd(CO3)2-2 + log_k 6.4 +Cd+2 + HCO3- = CdHCO3+ + log_k 1.5 +Cd+2 + SulfateO4-2 = CdSulfateO4 + log_k 2.46 + delta_h 1.08 kcal +Cd+2 + 2SulfateO4-2 = Cd(SulfateO4)2-2 + log_k 3.5 +H2O + Pb+2 = PbOH+ + H+ + log_k -7.71 +2H2O + Pb+2 = Pb(OH)2 + 2H+ + log_k -17.12 +3H2O + Pb+2 = Pb(OH)3- + 3H+ + log_k -28.06 +4H2O + Pb+2 = Pb(OH)4-2 + 4H+ + log_k -39.7 +H2O + 2Pb+2 = Pb2OH+3 + H+ + log_k -6.36 +Cl- + Pb+2 = PbCl+ + log_k 1.6 + delta_h 4.38 kcal +2Cl- + Pb+2 = PbCl2 + log_k 1.8 + delta_h 1.08 kcal +3Cl- + Pb+2 = PbCl3- + log_k 1.7 + delta_h 2.17 kcal +4Cl- + Pb+2 = PbCl4-2 + log_k 1.38 + delta_h 3.53 kcal +Pb+2 + CO3-2 = PbCO3 + log_k 7.24 +Pb+2 + 2CO3-2 = Pb(CO3)2-2 + log_k 10.64 +HCO3- + Pb+2 = PbHCO3+ + log_k 2.9 +Pb+2 + SulfateO4-2 = PbSulfateO4 + log_k 2.75 +Pb+2 + 2SulfateO4-2 = Pb(SulfateO4)2-2 + log_k 3.47 +NitrateO3- + Pb+2 = PbNitrateO3+ + log_k 1.17 + +PHASES +redoxCalcite + CaCO3 = Ca+2 + CO3-2 + log_k -8.48 + delta_h -2.297 kcal + -analytical_expression -171.9065 -0.077993 2839.319 71.595 0 0 +redoxAragonite + CaCO3 = Ca+2 + CO3-2 + log_k -8.336 + delta_h -2.589 kcal + -analytical_expression -171.9773 -0.077993 2903.293 71.595 0 0 +redoxDolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 + log_k -17.09 + delta_h -9.436 kcal +redoxSiderite + FerrousCO3 = Ferrous+2 + CO3-2 + log_k -10.89 + delta_h -2.48 kcal +redoxRhodochrosite + ManganousCO3 = Manganous+2 + CO3-2 + log_k -11.13 + delta_h -1.43 kcal +redoxStrontianite + SrCO3 = Sr+2 + CO3-2 + log_k -9.271 + delta_h -0.4 kcal + -analytical_expression 155.0305 0 -7239.594 -56.58638 0 0 +redoxWitherite + BaCO3 = Ba+2 + CO3-2 + log_k -8.562 + delta_h 0.703 kcal + -analytical_expression 607.642 0.121098 -20011.25 -236.4948 0 0 +redoxGypsum + CaSulfateO4:2H2O = Ca+2 + 2H2O + SulfateO4-2 + log_k -4.58 + delta_h -0.109 kcal + -analytical_expression 68.2401 0 -3221.51 -25.0627 0 0 +redoxAnhydrite + CaSulfateO4 = Ca+2 + SulfateO4-2 + log_k -4.36 + delta_h -1.71 kcal + -analytical_expression 197.52 0 -8669.8 -69.835 0 0 +redoxCelestite + SrSulfateO4 = Sr+2 + SulfateO4-2 + log_k -6.63 + delta_h -1.037 kcal + -analytical_expression -14805.9622 -2.4660924 756968.533 5436.3588 -40553604 0 +redoxBarite + BaSulfateO4 = Ba+2 + SulfateO4-2 + log_k -9.97 + delta_h 6.35 kcal + -analytical_expression 136.035 0 -7680.41 -48.595 0 0 +Hydroxyapatite + Ca5(PO4)3OH + 4H+ = 5Ca+2 + H2O + 3HPO4-2 + log_k -3.421 + delta_h -36.155 kcal +Fluorite + CaF2 = Ca+2 + 2F- + log_k -10.6 + delta_h 4.69 kcal + -analytical_expression 66.348 0 -4298.2 -25.271 0 0 +SiO2(a) + SiO2 + 2H2O = H4SiO4 + log_k -2.71 + delta_h 3.34 kcal + -analytical_expression -0.26 0 -731 0 0 0 +Chalcedony + SiO2 + 2H2O = H4SiO4 + log_k -3.55 + delta_h 4.72 kcal + -analytical_expression -0.09 0 -1032 0 0 0 +Quartz + SiO2 + 2H2O = H4SiO4 + log_k -3.98 + delta_h 5.99 kcal + -analytical_expression 0.41 0 -1309 0 0 0 +Gibbsite + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 8.11 + delta_h -22.8 kcal +Al(OH)3(a) + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 10.8 + delta_h -26.5 kcal +Kaolinite + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + H2O + 2H4SiO4 + log_k 7.435 + delta_h -35.3 kcal +Albite + NaAlSi3O8 + 8H2O = Al(OH)4- + 3H4SiO4 + Na+ + log_k -18.002 + delta_h 25.896 kcal +Anorthite + CaAl2Si2O8 + 8H2O = 2Al(OH)4- + Ca+2 + 2H4SiO4 + log_k -19.714 + delta_h 11.58 kcal +K-feldspar + KAlSi3O8 + 8H2O = Al(OH)4- + 3H4SiO4 + K+ + log_k -20.573 + delta_h 30.82 kcal +K-mica + KAl3Si3O10(OH)2 + 10H+ = 3Al+3 + 3H4SiO4 + K+ + log_k 12.703 + delta_h -59.376 kcal +Chlorite(14A) + Mg5Al2Si3O10(OH)8 + 16H+ = 2Al+3 + 6H2O + 3H4SiO4 + 5Mg+2 + log_k 68.38 + delta_h -151.494 kcal +Ca-Montmorillonite + Ca0.165Al2.33Si3.67O10(OH)2 + 12H2O = 2.33Al(OH)4- + 0.165Ca+2 + 2H+ + 3.67H4SiO4 + log_k -45.027 + delta_h 58.373 kcal +Talc + Mg3Si4O10(OH)2 + 6H+ + 4H2O = 4H4SiO4 + 3Mg+2 + log_k 21.399 + delta_h -46.352 kcal +Illite + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 2.3Al(OH)4- + 1.2H+ + 3.5H4SiO4 + 0.6K+ + 0.25Mg+2 + log_k -40.267 + delta_h 54.684 kcal +Chrysotile + Mg3Si2O5(OH)4 + 6H+ = H2O + 2H4SiO4 + 3Mg+2 + log_k 32.2 + delta_h -46.8 kcal + -analytical_expression 13.248 0 10217.1 -6.1894 0 0 +Sepiolite + Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 3H4SiO4 + 2Mg+2 + log_k 15.76 + delta_h -10.7 kcal +Sepiolite(d) + Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 3H4SiO4 + 2Mg+2 + log_k 18.66 +redoxHematite + Ferric2O3 + 6H+ = 2Ferric+3 + 3H2O + log_k -4.008 + delta_h -30.845 kcal +redoxGoethite + FerricOOH + 3H+ = Ferric+3 + 2H2O + log_k -1 + delta_h -14.48 kcal +redoxFe(OH)3(a) + Ferric(OH)3 + 3H+ = Ferric+3 + 3H2O + log_k 4.891 +redoxPyrite + FerrousSulfide2 + 2H+ + 2e- = Ferrous+2 + 2HSulfide- + log_k -18.479 + delta_h 11.3 kcal +redoxFeS(ppt) + FerrousSulfide + H+ = Ferrous+2 + HSulfide- + log_k -3.915 +redoxMackinawite + FerrousSulfide + H+ = Ferrous+2 + HSulfide- + log_k -4.648 +redoxSulfur + Sulfide + 2H+ + 2e- = H2Sulfide + log_k 4.882 + delta_h -9.5 kcal +redoxVivianite + Ferrous3(PO4)2:8H2O = 3Ferrous+2 + 8H2O + 2PO4-3 + log_k -36 +redoxHausmannite + ManganousManganic2O4 + 8H+ = 4H2O + 2Manganic+3 + Manganous+2 + log_k 10.01 +redoxManganite + ManganicOOH + 3H+ = 2H2O + Manganic+3 + log_k -0.17 +redoxPyrochroite + Manganous(OH)2 + 2H+ = 2H2O + Manganous+2 + log_k 15.2 +Halite + NaCl = Cl- + Na+ + log_k 1.582 + delta_h 0.918 kcal +redoxCO2(g) + CO2 = CO2 + log_k -1.468 + delta_h -4.776 kcal + -analytical_expression 108.3865 0.01985076 -6919.53 -40.45154 669365 0 +redoxO2(g) + Ozero2 = Ozero2 + log_k -2.8983 + -analytical_expression -7.5001 0.0078981 0 0 200270 0 +H2(g) + H2 = H2 + log_k -3.15 + delta_h -1.759 kcal +redoxH2(g) + Hzero2 = Hzero2 + log_k -3.15 + delta_h -1.759 kcal +H2O(g) + H2O = H2O + log_k 1.51 + delta_h -44.03 kJ +redoxN2(g) + Nzero2 = Nzero2 + log_k -3.26 + delta_h -1.358 kcal +redoxH2S(g) + H2Sulfide = H2Sulfide + log_k -0.997 + delta_h -4.57 kcal +redoxCH4(g) + MethaneH4 = MethaneH4 + log_k -2.86 + delta_h -3.373 kcal +redoxNH3(g) + AmmH3 = AmmH3 + log_k 1.77 + delta_h -8.17 kcal +redoxMelanterite + FerrousSulfateO4:7H2O = Ferrous+2 + 7H2O + SulfateO4-2 + log_k -2.209 + delta_h 4.91 kcal + -analytical_expression 1.447 -0.004153 0 0 -214949 0 +redoxAlunite + KAl3(SulfateO4)2(OH)6 + 6H+ = 3Al+3 + 6H2O + K+ + 2SulfateO4-2 + log_k -1.4 + delta_h -50.25 kcal +redoxJarosite-K + KFerric3(SulfateO4)2(OH)6 + 6H+ = 3Ferric+3 + 6H2O + K+ + 2SulfateO4-2 + log_k -9.21 + delta_h -31.28 kcal +Zn(OH)2(e) + Zn(OH)2 + 2H+ = 2H2O + Zn+2 + log_k 11.5 +redoxSmithsonite + ZnCO3 = Zn+2 + CO3-2 + log_k -10 + delta_h -4.36 kcal +redoxSphalerite + ZnSulfide + H+ = HSulfide- + Zn+2 + log_k -11.618 + delta_h 8.25 kcal +Willemite + Zn2SiO4 + 4H+ = H4SiO4 + 2Zn+2 + log_k 15.33 + delta_h -33.37 kcal +Cd(OH)2 + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.65 +redoxOtavite + CdCO3 = Cd+2 + CO3-2 + log_k -12.1 + delta_h -0.019 kcal +CdSiO3 + CdSiO3 + 2H+ + H2O = Cd+2 + H4SiO4 + log_k 9.06 + delta_h -16.63 kcal +redoxCdSO4 + CdSulfateO4 = Cd+2 + SulfateO4-2 + log_k -0.1 + delta_h -14.74 kcal +redoxCerrusite + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 + delta_h 4.86 kcal +redoxAnglesite + PbSulfateO4 = Pb+2 + SulfateO4-2 + log_k -7.79 + delta_h 2.15 kcal +Pb(OH)2 + Pb(OH)2 + 2H+ = 2H2O + Pb+2 + log_k 8.15 + delta_h -13.99 kcal + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES +X- = X- + log_k 0 +Na+ + X- = NaX + log_k 0 + -gamma 4 0.075 +K+ + X- = KX + log_k 0.7 + delta_h -4.3 kJ + -gamma 3.5 0.015 +Li+ + X- = LiX + log_k -0.08 + delta_h 1.4 kJ + -gamma 6 0 +AmmH4+ + X- = AmmH4X + log_k 0.6 + delta_h -2.4 kJ + -gamma 2.5 0 +Ca+2 + 2X- = CaX2 + log_k 0.8 + delta_h 7.2 kJ + -gamma 5 0.165 +Mg+2 + 2X- = MgX2 + log_k 0.6 + delta_h 7.4 kJ + -gamma 5.5 0.2 +Sr+2 + 2X- = SrX2 + log_k 0.91 + delta_h 5.5 kJ + -gamma 5.26 0.121 +Ba+2 + 2X- = BaX2 + log_k 0.91 + delta_h 4.5 kJ + -gamma 5 0 +Manganous+2 + 2X- = ManganousX2 + log_k 0.52 + -gamma 6 0 +Ferrous+2 + 2X- = FerrousX2 + log_k 0.44 + -gamma 6 0 +Cupric+2 + 2X- = CupricX2 + log_k 0.6 + -gamma 6 0 +2X- + Zn+2 = ZnX2 + log_k 0.8 + -gamma 5 0 +Cd+2 + 2X- = CdX2 + log_k 0.8 + -davies +Pb+2 + 2X- = PbX2 + log_k 1.05 + -davies +Al+3 + 3X- = AlX3 + log_k 0.41 + -gamma 9 0 +AlOH+2 + 2X- = AlOHX2 + log_k 0.89 + -davies +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +Hfo_sOH = Hfo_sOH + log_k 0 +H+ + Hfo_sOH = Hfo_sOH2+ + log_k 7.29 +Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 +Hfo_wOH = Hfo_wOH + log_k 0 +H+ + Hfo_wOH = Hfo_wOH2+ + log_k 7.29 +Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 +Ca+2 + Hfo_sOH = Hfo_sOHCa+2 + log_k 4.97 +Ca+2 + Hfo_wOH = Hfo_wOCa+ + H+ + log_k -5.85 +Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + log_k 5.01 +Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + log_k -6.58 +H2O + Hfo_wOH + Sr+2 = Hfo_wOSrOH + 2H+ + log_k -17.6 +Ba+2 + Hfo_sOH = Hfo_sOHBa+2 + log_k 5.46 +Ba+2 + Hfo_wOH = Hfo_wOBa+ + H+ + log_k -7.2 +Cd+2 + Hfo_sOH = Hfo_sOCd+ + H+ + log_k 0.47 +Cd+2 + Hfo_wOH = Hfo_wOCd+ + H+ + log_k -2.91 +Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.99 +Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -1.99 +Cupric+2 + Hfo_sOH = Hfo_sOCupric+ + H+ + log_k 2.89 +Cupric+2 + Hfo_wOH = Hfo_wOCupric+ + H+ + log_k 0.6 +Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + log_k 4.65 +Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + log_k 0.3 +Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + log_k -4.6 +Hfo_sOH + Manganous+2 = Hfo_sOManganous+ + H+ + log_k -0.4 +Hfo_wOH + Manganous+2 = Hfo_wOManganous+ + H+ + log_k -3.5 +Ferrous+2 + Hfo_sOH = Hfo_sOFerrous+ + H+ + log_k -0.95 +Ferrous+2 + Hfo_wOH = Hfo_wOFerrous+ + H+ + log_k -2.98 +Ferrous+2 + H2O + Hfo_wOH = Hfo_wOFerrousOH + 2H+ + log_k -11.55 +3H+ + Hfo_wOH + PO4-3 = Hfo_wH2PO4 + H2O + log_k 31.29 +2H+ + Hfo_wOH + PO4-3 = Hfo_wHPO4- + H2O + log_k 25.39 +H+ + Hfo_wOH + PO4-3 = Hfo_wPO4-2 + H2O + log_k 17.72 +H3BO3 + Hfo_wOH = Hfo_wH2BO3 + H2O + log_k 0.62 +H+ + Hfo_wOH + SulfateO4-2 = Hfo_wSulfateO4- + H2O + log_k 7.78 +Hfo_wOH + SulfateO4-2 = Hfo_wOHSulfateO4-2 + log_k 0.79 +F- + H+ + Hfo_wOH = Hfo_wF + H2O + log_k 8.7 +F- + Hfo_wOH = Hfo_wOHF- + log_k 1.6 + +END \ No newline at end of file diff --git a/sit.dat b/sit.dat new file mode 100644 index 00000000..c33ac50e --- /dev/null +++ b/sit.dat @@ -0,0 +1,14830 @@ +#Update note: ThermoChimie v.8.0 September 2011. +# The database contains modifications related to SIT approach: +# -elimination of weak complexes: NaCl, Na(OH), Na(NO3), Na(SO4)-, +# KCl, K(OH), K(NO3), K(SO4)-, CaCl+, CaCl2, Ca(NO3)+, Ca(NO3)2, BaCl+ +# -update of SIT interaction coefficients +# - New Thermodynamic data for phyllosolicate phases, cement phases and zeolites +# - New thermodynamic data for organic and phosphates +# +# --------------------------------------------------------------- +# This database corresponds to the PHREEQCi version of the +# ThermoChimie v.7.c (December 2010), +# developed by Amphos 21, BRGM and HydrAsa for +# ANDRA, the French National Radioactive Waste Management Agency.The +# data selection process includes a compilation of the thermodynamic +# data reported in previous databases such as SUPCRT92, NBS (Wagman, +# D.D., Evans, W.H., Parker, V.B., Schumm, R.H., Halow, I., Bailey, +# S.M.,Churney, K.L., Nuttall, R.L., (1982), The NBS tables of +# chemical thermodynamic properties, selected values for inorganic +# and c1 and c2 organic substances in SI units. J. Phys. Chem. Ref. +# Data, V. 11, supp. 2, 392p), USGS Database (Robie R.A., and +# Hemingway B.S., 1995. Thermodynamic properties of minerals and +# related substances at 298.15 K and 1 Bar (105 Pascals) pressure +# and at higher temperatures. U.S. Geol. Survey Bull., 2131, 461 p) +# for major elements and the IAEA (Fuger J., Oetting F.L. The +# Chemical thermodynamics of actinide elements and compounds: Part +# I. The actinide aqueous ions, IAEA Vienna, 1976, 65pp.). Special +# review efforts are focused on elements of interest for radioactive +# waste management: Rb; Cs; Ba; Ra; B; Sn; Pb; Sb; Se; Zr; Hf; Nb; +# Mo; Mn; Tc; Fe; Co; Ni; Pd; Ag; Cd; Sm; Eu; Ho; Th; Pa; U; Np; Pu; +# Am; Cm; (Main data sources for U, Np, Pu, Am, Se, Ni and Zr and +# auxiliary species are the OECD NEA TDB Project compilations. The +# specific ionic theory for activity corrections has been used in +# the derivation of the stability constants when possible. +# +# Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, +# A.B., Nguyen-Trung, C., Wanner, H. (1992): Chemical Thermodynamics +# 1; Chemical Thermodynamics of Uranium. NEA OECD, Elsevier; +# +# Lemire, R.J., Fuger, J., Nitsche, H., Potter, P., Rand, M.H., +# Rydberg, J., Spahiu, K., Sullivan, J.C., Ullman, W.J., Vitorge, P., +# Wanner, H. (2001) Chemical Thermodynamics 4. Chemical +# thermodynamics of neptunium and plutonium. NEA OECD, Elsevier; +# +# Guillaumont, R., Fanghänel, J., Neck, V., Fuger, J., Palmer, D.A., +# Grenthe, I., Rand, M.H. (2003) Chemical Thermodynamics 5. Update on +# the Chemical Thermodynamics of Uranium, Neptunium, Plutonium, +# Americium and Technetium. NEA OECD, Elsevier; +# +# Brown, P., Curti, E., Grambow, B. (with a collaboration from +# Ekberg, C.) (2005) Chemical Thermodynamics 8. Chemical +# Thermodynamics of Zirconium. NEA Data bank, OECD. North Holland +# Elsevier Science Publishers B.V., Amsterdam, Netherlands; +# +# Hummel, W., Anderegg, G., Rao, L., Puigdomènech, I., Tochiyama, O., +# (2005). Chemical Thermodynamics 9: Chemical Thermodynamics of +# Compounds and Complexes of U, Np, Pu, Am, Tc, Se, Ni and Zr with +# Selected Organic Ligands. NEA OECD. Elsevier. +# +# Gamsjäger, H., Bugajski, J., Gajda, T., Lemire, R.J. and Preis, W. +# (2005). Chemical Thermodynamics 6: Chemical Thermodynamics of +# Nickel. NEA OECD, Elsevier +# +# Olin, A., Noläng, B., Osadchii, E.G., Öhman, L.O. and Rosén, E. +# (2005). Chemical Thermodynamics 7: Chemical Thermodynamics of +# Selenium. NEA OECD, Elsevier +# +# Rand, M. H., J. Fuger, I. Grenthe, V. Neck and D. Rai. 2009. +# Chemical Thermodynamics of Thorium. Chemical Thermodynamics 11. NEA +# OECD. Issy-les- Moulineaux, France +# +# SIT coefficients have been implemented in the Thermochimie data +# base, following two purposes: +# +# - Ensure and make comprehensive the data selection with +# respect to species activity calculations, from the literature +# survey up to the extrapolation at the standard state. NEA TDB +# guidelines are currently applied here for consistency with the +# recommended values from this project; +# +# - Give relevant data sets for numerical applications under high +# ionic strength conditions. Modelling exercises are addressed to +# natural systems or material behaviour, which require large number of +# chemical equilibria. It is then needed to complete thermodynamic +# functions and SIT coefficients, in comparison to data sets available +# in literature. +# +# Data gaps for estabilty, entropy/enthalpy and SIT coefficients have +# been filled in by estimations. More detailed information about some +# of the methodologies used for data estimation can be found in the +# following references. Three main estimation methods have been +# followed for SIT interaction coefficients: a) by analogy to similar +# compounds, b) by correlation with "epsilon" of the same complex but +# with other ionic media (nitrate or perchlorate) and c) by using the +# approach of (Ciavatta, L.. (1990) The specific interaction theory +# in equilibrium analysis. Some empirical rules for estimating +# interaction coefficients of metal ion complexes. Annali di Chimica, +# 80, 255-263). +# +# Bruno, J., Duro, L., Cera, E., Grivé, M., El Aamrani, F., Rovira, +# M. (2001) Revision of the ThermoChimie Thermodynamic Database for +# radioelements. Version A. ANDRA report C.RP. 0ENQ.01.002 211 pp. +# +# Duro, L., Grivé, M., Cera, E., And Bruno, J. (2002) Revision of the +# thermodynamic database for radioelements. Version B. Final report. +# ANDRA report C.RP.0ENQ.02-001. 352 pp. +# +# Duro, L., Cera, E., Grivé, M., Domènech, C., Gaona, X. and Bruno, +# J. (2006) Development of the ThermoChimie thermodynamic database. +# Janvier 2006. ANDRA report C.RP.0ENQ.06.0001. 373 pp. +# +# Blanc, P., Piantone, P., Lassin, A., Burnol, A. (2006) ThemoChimie: +# Sélection de constantes thermodynamiques pour les éléments +# majeours, le plom et le cadmium. ANDRA report C RP PSTR.07.0014 +# +# Colàs, E., Montoya, V., Gaona, X., Domènech, C., Grivé, M. and +# Duro, L. (2007) Development of ThermoChimie data base. Version 6. +# up-date. ANDRA report D.RP.0ENQ.07.0001. 362 pp. +# +# Gaona X., Montoya V., Colàs E., Grivé M., Duro L.. (2008) Review of +# the complexation of tetravalent actinides by ISA and gluconate +# under alkaline to hyperalkaline conditions. Journal of Contaminant +# Hydrology 102 (2008) 217–227. +# +# Montoya, V., Tamayo, A, Gaona, X, Grivé, M and Duro, L. (2008) +# Update of the ThermoChimie database. Reporting of new data +# selection 2007 Project ANDRA-TDB6-Task 1. Amphos 21 Progress Report +# vs.01. +# +# Duro L, Grivé M., Gaona X., Tamayo A (2009). Review and assessment +# of enthalpy data: procedures for data estimation and final data +# selection for solid compounds. December 2009. Project ANDRA- TDB6- +# Task2. v01. Amphos 21 internal report. +# +# Grivé M., Riba O., Montoya V. and Duro L. (2009) Update of the +# ThermoChimie database: Reporting of new data selection 2009. +# November 2009 Project ANDRA-TDB6-Task1. +# +# Grivé M., Riba O., Montoya V. and Duro L. (2010) Update of the +# ThermoChimie database: Reporting of new data selection 2010. +# June 2010 +# +# +# +# This version has to be periodically up-dated and tested. Kindly +# send comments or corrections to thermochimie@amphos21.com +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +Acetate Acetate- 0 Acetate 59.01 +Ag Ag+ 0 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am 243 +Am(+3) Am+3 0 Am 243 +Am(+4) Am+4 0 Am 243 +Am(+5) AmO2+ 0 Am 243 +Am(+6) AmO2+2 0 Am 243 +As AsO4-3 2 As 74.9216 +As(+5) AsO4-3 2 As 74.9216 +As(+3) H(AsO3)-2 2 As 74.9216 +B B(OH)4- 1 B 10.811 +Ba Ba+2 0 Ba 137.327 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.011 +C(+4) CO3-2 2 CO3 12.011 +C(-4) CH4 0 CH4 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.411 +Cit Cit-3 0 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 +Cm Cm+3 0 Cm 247 +Cn Cn- 0 Cn 26.018 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 0 CrO4 51.9961 +Cr(+2) Cr+2 0 Cr 51.9961 +Cr(+3) Cr+3 -1 Cr 51.9961 +Cr(+6) CrO4-2 1 CrO4 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+ 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu 63.546 +E e- 0 0 +Edta Edta-4 0 Edta 288.2134 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu 151.965 +Eu(+3) Eu+3 0 Eu 151.965 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe 55.847 +Fe(+3) Fe+3 0 Fe 55.847 +Glu HGlu- 0 Glu 195.1459 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 -4 Hf 178.49 +Hg Hg+2 0 Hg 200.59 +Hg(+2) Hg+2 0 Hg 200.59 +Hg(+1) Hg2+2 0 Hg2 200.59 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(+5) IO3- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +Isa HIsa- 0 HIsa 180.1548 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 0 Nb 92.9064 +Ni Ni+2 0 Ni 58.69 +Np NpO2+2 0 Np 237.048 +Np(+3) Np+3 0 Np 237.048 +Np(+4) Np+4 0 Np 237.048 +Np(+5) NpO2+ 0 Np 237.048 +Np(+6) NpO2+2 0 Np 237.048 +Nta Nta-3 0 Nta 188.1165 +O H2O 0 O 15.999 +O(0) O2 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 1 P 30.9738 +Pa Pa+4 0 Pa 231.0359 +Pa(+4) Pa+4 0 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 -2 Pd 106.42 +Phthalat Phthalat-2 0 Phthalat 164.084 +Pu PuO2+2 0 Pu 244 +Pu(+3) Pu+3 0 Pu 244 +Pu(+4) Pu+4 0 Pu 244 +Pu(+5) PuO2+ 0 Pu 244 +Pu(+6) PuO2+2 0 Pu 244 +Pyrophos Pyrophos-4 0 Pyrophos 173.95 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 SO4 32.066 +S(+2) S2O3-2 0 S 32.066 +S(+3) S2O4-2 0 S2O4-2 128.128 +S(+4) SO3-2 0 S 32.066 +S(+6) SO4-2 0 SO4 32.066 +S(-2) HS- 1 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sb(+3) Sb(OH)3 0 Sb 121.76 +Sb(+5) Sb(OH)5 0 Sb 121.76 +Scn Scn- 0 Scn 58.084 +Se SeO4-2 0 Se 78.96 +Se(+4) SeO3-2 0 Se 78.96 +Se(+6) SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Si H4(SiO4) 0 Si 28.0855 +Sm Sm+3 0 Sm 150.36 +Sn Sn+2 -1 Sn 118.71 +Sn(+2) Sn+2 -1 Sn 118.71 +Sn(+4) Sn+4 -4 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Tc TcO(OH)2 0 Tc 98 +Tc(+4) TcO(OH)2 0 Tc 98 +Tc(+6) TcO4-2 0 Tc 98 +Tc(+7) TcO4- 0 Tc 98 +Th Th+4 -3 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 0 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +Zn Zn+2 0 Zn 65.39 +Zr Zr+4 -4 Zr 91.22 + +SIT +-epsilon + +(NpO2)2(OH)2+2 Cl- -0.248 +(NpO2)2(OH)2+2 ClO4- 0.57 +(NpO2)3(OH)5+ Cl- -0.226 +(NpO2)3(OH)5+ ClO4- 0.45 +PuO2(OH)+ Cl- -0.003 +(PuO2)2(OH)2+2 Cl- -0.248 +PuO2Cl+ Cl- 0.318 +(UO2)2(OH)2+2 Cl- 0.69 +(UO2)2(OH)2+2 ClO4- 0.57 +(UO2)2(OH)2+2 NO3- 0.49 +(UO2)3(OH)4+2 Cl- 0.5 +(UO2)3(OH)5+ Cl- 0.81 +Ag+ Cl- 0.031 +Al(OH)+2 Cl- 0.09 +Al(OH)2+ Cl- 0.09 +Al+3 Cl- 0.33 +Am(CO3)+ Cl- 0.129 +Am(CO3)+ ClO4- 0.17 +Am(H2PO4)+2 Cl- 0.191 +Am(H2PO4)+2 ClO4- 0.39 +Am(NO3)+2 Cl- 0.191 +Am(NO3)+2 ClO4- 0.39 +Am(OH)+2 Cl- -0.04 +Am(OH)+2 ClO4- 0.39 +Am(OH)2+ Cl- -0.29 +Am(OH)2+ ClO4- 0.17 +Am(Ox)+ ClO4- 0.08 +Am(SO4)+ Cl- 0.157 +Am(SO4)+ ClO4- 0.22 +Am+3 Cl- 0.23 +Am+3 ClO4- 0.49 +AmCl+2 Cl- 0.191 +AmCl2+ Cl- 0.129 +AmF+2 Cl- 0.191 +AmF+2 ClO4- 0.39 +AmF2+ Cl- 0.129 +AmF2+ ClO4- 0.17 +AmO2+ Cl- 0.09 +AmO2+2 Cl- 0.39 +Ba+2 Cl- 0.07 +Ba+2 ClO4- 0.15 +Ba+2 NO3- -0.28 +Ca+2 Cl- 0.14 +Ca+2 ClO4- 0.27 +Ca+2 NO3- 0.02 +Ca4Th(OH)8+4 Cl- -0.01 +Ca4Th(OH)8+4 ClO4- 0.21 +Cd(HCO3)+ Cl- 0.2 +Cd+2 Cl- 0.16 +Cd+2 ClO4- 0.09 +CdCl+ Cl- 0.127 +CdCl+ ClO4- 0.25 +CdI+ Cl- 0.136 +CdI+ ClO4- 0.27 +Cm(H2PO4)+2 Cl- 0.191 +Cm(H2PO4)+2 ClO4- 0.39 +Cm(OH)+2 Cl- -0.04 +Cm(OH)+2 ClO4- 0.39 +Cm(OH)2+ Cl- -0.27 +Cm(OH)2+ ClO4- 0.17 +Cm+3 Cl- 0.23 +Cm+3 ClO4- 0.49 +CmCl+2 Cl- 0.191 +CmCl+2 ClO4- 0.39 +CmCl2+ Cl- 0.129 +CmCO3+ Cl- 0.35 +CmF+2 ClO4- 0.39 +CmF2+ ClO4- 0.17 +CmNO3+2 ClO4- 0.39 +CmSO4+ Cl- 0.157 +CmSO4+ ClO4- 0.22 +Co+2 Cl- 0.16 +Co+2 ClO4- 0.34 +Co+2 NO3- 0.14 +Cr+3 Cl- 0.30 +Cr+3 ClO4- 0.27 +Cu+ ClO4- 0.11 +Cu+2 Cl- 0.08 +Cu+2 ClO4- 0.32 +Cu+2 NO3- 0.11 +Eu(CO3)+ Cl- 0.129 +Eu(CO3)+ ClO4- 0.17 +Eu(H2PO4)+2 Cl- 0.191 +Eu(H2PO4)+2 ClO4- 0.39 +Eu(NO3)+2 Cl- 0.191 +Eu(NO3)+2 ClO4- 0.39 +Eu(OH)+2 Cl- -0.04 +Eu(OH)+2 ClO4- 0.39 +Eu(OH)2+ Cl- -0.29 +Eu(OH)2+ ClO4- 0.17 +Eu(SO4)+ Cl- 0.157 +Eu(SO4)+ ClO4- 0.22 +Eu+3 Cl- 0.23 +Eu+3 ClO4- 0.49 +EuCl+2 Cl- 0.191 +EuCl+2 ClO4- 0.39 +EuCl2+ Cl- 0.129 +EuF+2 Cl- 0.191 +EuF2+ Cl- 0.129 +Fe+3 ClO4- 0.56 +Fe+3 NO3- 0.42 +Fe(OH)+2 Cl- 0.186 +H+ Cl- 0.12 +H+ ClO4- 0.14 +H+ NO3- 0.07 +H5(Edta)+ Cl- -0.23 +H5(Edta)+ ClO4- -0.23 +H5(Edta)+ NO3- -0.23 +H6(Edta)+2 Cl- -0.20 +H6(Edta)+2 ClO4- -0.20 +H6(Edta)+2 NO3- -0.20 +Hf(NO3)2+2 ClO4- 0.84 +Hf(OH)+3 ClO4- 0.57 +Hf+4 Cl- 0.89 +Hf+4 ClO4- 0.89 +Hf+4 NO3- 0.89 +HfCl+3 ClO4- 0.87 +HfCl2+2 ClO4- 0.84 +HfF+3 ClO4- 0.63 +HfF2+2 ClO4- 0.47 +HfNO3+3 ClO4- 0.91 +Hg+2 Cl- 0.168 +Hg2+2 Cl- 0.054 +Ho(CO3)+ Cl- 0.129 +Ho(CO3)+ ClO4- 0.17 +Ho(H2PO4)+2 Cl- 0.191 +Ho(H2PO4)+2 ClO4- 0.39 +Ho(NO3)+2 Cl- 0.191 +Ho(NO3)+2 ClO4- 0.39 +Ho(OH)+2 Cl- -0.04 +Ho(OH)+2 ClO4- 0.39 +Ho(OH)2+ Cl- -0.29 +Ho(OH)2+ ClO4- 0.17 +Ho(SO4)+ Cl- 0.157 +Ho(SO4)+ ClO4- 0.22 +Ho+3 Cl- 0.23 +Ho+3 ClO4- 0.49 +HoCl+2 Cl- 0.191 +HoCl+2 ClO4- 0.39 +HoCl2+ Cl- 0.129 +HoF+2 Cl- 0.191 +HoF+2 ClO4- 0.39 +HoF2+ Cl- 0.129 +HoF2+ ClO4- 0.17 +K+ Cl- 0.00 +K+ NO3- -0.11 +Li+ Cl- 0.1 +Li+ ClO4- 0.15 +Li+ NO3- 0.08 +Mg+2 Cl- 0.19 +Mg+2 ClO4- 0.33 +Mg+2 NO3- 0.17 +Mn+2 Cl- 0.13 +Na+ Cl- 0.03 +Na+ ClO4- 0.01 +Na+ NO3- -0.04 +NH4+ Cl- -0.01 +NH4+ ClO4- -0.08 +NH4+ NO3- -0.06 +Ni(HCO3)+ Cl- 0.085 +Ni(NO3)+ Cl- 0.06 +Ni(NO3)+ ClO4- 0.44 +Ni(OH)+ Cl- -0.01 +Ni(OH)+ ClO4- 0.14 +Ni(Scn)+ Cl- 0.11 +Ni(Scn)+ ClO4- 0.31 +Ni+2 Cl- 0.17 +Ni+2 ClO4- 0.37 +Ni+2 NO3- 0.182 +Ni4(OH)4+4 ClO4- 1.08 +NiCl+ Cl- 0.1 +NiCl+ ClO4- 0.34 +NiF+ Cl- 0.065 +NiF+ ClO4- 0.34 +NiHS+ ClO4- -0.85 +Np(CO3)+ Cl- 0.129 +Np(CO3)+ ClO4- 0.17 +Np(NO3)+3 ClO4- 0.71 +Np(OH)+2 Cl- -0.04 +Np(OH)+2 ClO4- 0.39 +Np(OH)+3 Cl- 0.2 +Np(OH)+3 ClO4- 0.5 +Np(OH)2+ Cl- -0.29 +Np(OH)2+ ClO4- 0.17 +Np(OH)2+2 Cl- 0.1 +Np(OH)3+ Cl- 0.05 +Np(SO4)+ Cl- 0.157 +Np(SO4)+ ClO4- 0.22 +Np(SO4)+2 Cl- 0.232 +Np(SO4)+2 ClO4- 0.48 +Np+3 Cl- 0.23 +Np+3 ClO4- 0.49 +Np+4 Cl- 0.4 +Np+4 ClO4- 0.84 +NpCl+3 ClO4- 0.81 +NpF+3 ClO4- 0.58 +NpF2+2 Cl- 0.186 +NpF2+2 ClO4- 0.38 +NpF3+ Cl- 0.1 +NpI+3 ClO4- 0.77 +NpO2(NO3)+ Cl- 0.22 +NpO2(OH)+ Cl- -0.003 +NpO2(OH)+ ClO4- -0.06 +NpO2+ Cl- 0.09 +NpO2+ ClO4- 0.25 +NpO2+2 Cl- 0.223 +NpO2+2 ClO4- 0.46 +NpO2Cl+ Cl- 0.318 +NpO2Cl+ ClO4- 0.5 +NpO2F+ Cl- 0.197 +NpO2F+ ClO4- 0.29 +Pa+4 Cl- 0.3 +PaO(OH)+2 Cl- 0.13 +Pb+2 Cl- 0.081 +Pb+2 ClO4- 0.15 +Pb+2 NO3- -0.2 +PbF+ Cl- 0.14 +Pd+2 Cl- 0.16 +PdBr+ Cl- 0.175 +PdCl+ Cl- 0.175 +Pu(CO3)+ Cl- 0.129 +Pu(CO3)+ ClO4- 0.17 +Pu(NO3)+2 Cl- 0.191 +Pu(NO3)+2 ClO4- 0.39 +Pu(NO3)+3 ClO4- 0.59 +Pu(OH)+2 Cl- -0.04 +Pu(OH)+2 ClO4- 0.39 +Pu(OH)+3 Cl- 0.2 +Pu(OH)+3 ClO4- 0.5 +Pu(OH)2+ Cl- -0.29 +Pu(OH)2+ ClO4- 0.17 +Pu(OH)2+2 Cl- 0.1 +Pu(OH)3+ Cl- 0.05 +Pu(SO4)+ Cl- 0.157 +Pu(SO4)+ ClO4- 0.22 +Pu(SO4)+2 Cl- 0.232 +Pu(SO4)+2 ClO4- 0.36 +Pu+3 Cl- 0.23 +Pu+3 ClO4- 0.49 +Pu+4 Cl- 0.37 +Pu+4 ClO4- 0.82 +PuBr+3 Cl- 0.1 +PuBr+3 ClO4- 0.58 +PuCl+3 Cl- 0.1 +PuCl+3 ClO4- 0.85 +PuF+3 Cl- 0.1 +PuF+3 ClO4- 0.56 +PuF2+2 Cl- 0.177 +PuF2+2 ClO4- 0.36 +PuF3+ Cl- 0.1 +PuI+2 Cl- 0.191 +PuI+2 ClO4- 0.39 +PuI+3 Cl- 0.1 +PuO2+ Cl- 0.129 +PuO2+ ClO4- 0.24 +PuO2+2 Cl- 0.223 +PuO2+2 ClO4- 0.46 +PuO2Cl+ ClO4- 0.5 +PuO2F+ Cl- 0.197 +PuO2F+ ClO4- 0.29 +PuO2NO3+ Cl- 0.22 +Sm(CO3)+ Cl- 0.129 +Sm(CO3)+ ClO4- 0.17 +Sm(H2PO4)+2 Cl- 0.191 +Sm(H2PO4)+2 ClO4- 0.39 +Sm(NO3)+2 Cl- 0.191 +Sm(NO3)+2 ClO4- 0.39 +Sm(OH)+2 Cl- -0.04 +Sm(OH)+2 ClO4- 0.39 +Sm(OH)2+ Cl- -0.29 +Sm(OH)2+ ClO4- 0.17 +Sm(SO4)+ Cl- 0.157 +Sm(SO4)+ ClO4- 0.22 +Sm+3 Cl- 0.23 +Sm+3 ClO4- 0.49 +SmCl+2 Cl- 0.191 +SmCl+2 ClO4- 0.39 +SmF+2 Cl- 0.191 +SmF+2 ClO4- 0.39 +Sn(OH)+ Cl- 0.2 +Sn+2 Cl- 0.26 +Th(H2PO4)+3 ClO4- 0.5 +Th(H2PO4)2+2 ClO4- 0.4 +Th(H3PO4)(H2PO4)+3 ClO4- 0.5 +Th(H3PO4)+4 ClO4- 0.7 +Th(NO3)+3 ClO4- 0.56 +Th(NO3)+3 NO3- 0.56 +Th(NO3)2+2 ClO4- 0.43 +Th(NO3)2+2 NO3- 0.43 +Th(OH)+3 Cl- 0.19 +Th(OH)+3 ClO4- 0.48 +Th(OH)+3 NO3- 0.2 +Th(OH)2+2 Cl- 0.13 +Th(OH)2+2 ClO4- 0.33 +Th(OH)2+2 NO3- 0.1 +Th(OH)3+ Cl- 0.06 +Th(OH)3+ ClO4- 0.15 +Th(OH)3+ NO3- 0.05 +Th(SO4)+2 Cl- 0.14 +Th(SO4)+2 ClO4- 0.3 +Th+4 Cl- 0.7 +Th+4 ClO4- 0.7 +Th+4 NO3- 0.7 +Th2(OH)2+6 Cl- 0.4 +Th2(OH)2+6 ClO4- 1.22 +Th2(OH)2+6 NO3- 0.69 +Th2(OH)3+5 Cl- 0.29 +Th2(OH)3+5 ClO4- 0.91 +Th2(OH)3+5 NO3- 0.69 +Th4(OH)12+4 Cl- 0.25 +Th4(OH)12+4 ClO4- 0.56 +Th4(OH)12+4 NO3- 0.42 +Th4(OH)8+8 Cl- 0.7 +Th4(OH)8+8 ClO4- 1.69 +Th4(OH)8+8 NO3- 1.59 +Th6(OH)14+10 Cl- 0.83 +Th6(OH)14+10 ClO4- 2.2 +Th6(OH)14+10 NO3- 2.9 +Th6(OH)15+9 Cl- 0.72 +Th6(OH)15+9 ClO4- 1.85 +Th6(OH)15+9 NO3- 2.2 +ThCl+3 Cl- 0.62 +ThCl+3 ClO4- 0.62 +ThF+3 ClO4- 0.48 +ThF+3 NO3- 0.25 +ThF2+2 ClO4- 0.3 +ThF2+2 NO3- 0.15 +ThF3+ ClO4- 0.1 +ThF3+ NO3- 0.0 +U(NO3)+3 ClO4- 0.62 +U(NO3)2+2 Cl- 0.236 +U(NO3)2+2 ClO4- 0.49 +U(OH)+3 Cl- 0.2 +U(OH)+3 ClO4- 0.48 +U(OH)2+2 Cl- 0.1 +U(OH)3+ Cl- 0.05 +U(SO4)+2 Cl- 0.149 +U(SO4)+2 ClO4- 0.3 +U+3 Cl- 0.23 +U+3 ClO4- 0.49 +U+4 Cl- 0.36 +U+4 ClO4- 0.76 +UBr+3 ClO4- 0.52 +UCl+3 Cl- 0.1 +UCl+3 ClO4- 0.5 +UF+3 Cl- 0.1 +UF+3 ClO4- 0.48 +UF2+2 Cl- 0.149 +UF2+2 ClO4- 0.3 +UF3+ Cl- 0.1 +UF3+ ClO4- 0.1 +UI+3 ClO4- 0.55 +UI+3 NO3- 0.56 +UO2(NO3)+ Cl- 0.22 +UO2(NO3)+ ClO4- 0.33 +UO2(OH)+ Cl- -0.003 +UO2(OH)+ ClO4- -0.06 +UO2(OH)+ NO3- 0.51 +UO2+ Cl- 0.18 +UO2+ ClO4- 0.26 +UO2+2 Cl- 0.46 +UO2+2 ClO4- 0.46 +UO2+2 NO3- 0.46 +UO2Br+ Cl- 0.169 +UO2Br+ ClO4- 0.24 +UO2Cl+ Cl- 0.22 +UO2Cl+ ClO4- 0.33 +UO2F+ Cl- 0.04 +UO2F+ ClO4- 0.28 +Zn+2 Cl- 0.163 +Zn+2 ClO4- 0.33 +Zn+2 NO3- 0.16 +Zr(NO3)2+2 ClO4- 0.84 +Zr(OH)+3 ClO4- 0.57 +Zr(OH)2+2 ClO4- 0.62 +Zr+4 Cl- 0.89 +Zr+4 ClO4- 0.89 +Zr+4 NO3- 0.89 +Zr4(OH)15+ ClO4- 0.09 +ZrCl+3 ClO4- 0.87 +ZrCl2+2 ClO4- 0.84 +ZrF+3 ClO4- 0.63 +ZrF2+2 ClO4- 0.47 +ZrNO3+3 ClO4- 0.88 +(NpO2)2CO3(OH)3- Na+ 0 +(NpO2)3(CO3)6-6 Na+ -0.46 +(PuO2)3(CO3)6-6 Na+ -0.46 +(UO2)2(CO3)(OH)3- Na+ 0 +(UO2)2(NpO2)(CO3)6-6 Na+ 0.09 +(UO2)3(CO3)6-6 Na+ 0.37 +Ag(SeO3)- Na+ -0.024 +Am(CO3)2- Na+ -0.14 +Am(CO3)3-3 Na+ -0.23 +Am(CO3)5-6 Na+ -0.3 +Am(Edta)- Na+ 0.01 +Am(Ox)2- Na+ -0.21 +Am(Ox)3-3 Na+ -0.23 +Am(SO4)2- Na+ -0.05 +AmO2(CO3)- Na+ -0.18 +AmO2(CO3)2-3 Na+ -0.33 +AmO2(CO3)3-5 Na+ -0.53 +B(OH)4- Na+ -0.07 +Br- Na+ 0.05 +Ca(Ox)2-2 Na+ -0.15 +Cit-3 Na+ -0.076 +Cm(CO3)2- Na+ 0.34 +Cm(CO3)3-3 Na+ 0.16 +Cm(SO4)2- Na+ -0.05 +Cn- Na+ 0.07 +CO3-2 Na+ -0.08 +Edta-4 Na+ 0.32 +Eu(CO3)2- Na+ -0.14 +Eu(CO3)3-3 Na+ -0.23 +Eu(SO4)2- Na+ -0.05 +F- Na+ 0.02 +H(Cit)-2 Na+ -0.04 +H(Edta)-3 Na+ -0.10 +H(Ox)- Na+ -0.07 +H(SeO3)- Na+ 0.02 +H(SeO4)- Na+ 0 +H(SO4)- Na+ -0.01 +H2(Cit)- Na+ -0.05 +H2(Edta)-2 Na+ -0.37 +H2(PO4)- Na+ -0.08 +H2(SiO4)-2 Na+ -0.1 +H3(Edta)- Na+ -0.33 +H3(SiO4)- Na+ -0.08 +HCO3- Na+ 0.00 +Hg(SeO3)2-2 Na+ 0.008 +HGlu- Na+ -0.07 +HIsa- Na+ -0.07 +HMoO4- Na+ -0.099 +Ho(CO3)2- Na+ -0.14 +Ho(CO3)3-3 Na+ -0.23 +Ho(SO4)2- Na+ -0.05 +HPO4-2 Na+ -0.15 +I- Na+ 0.08 +IO3- Na+ -0.06 +Mg(Cit)- Na+ 0.03 +Mg(Edta)-2 Na+ -0.01 +Mg(HEdta)- Na+ 0.11 +Mg(Ox)2-2 Na+ -0.15 +Mo7O21(OH)3-3 Na+ -1.455 +Mo7O22(OH)2-4 Na+ -1.346 +Mo7O23(OH)-5 Na+ -1.145 +Mo7O24-6 Na+ -1.265 +MoO4-2 Na+ 0.034 +Ni(Cit)- Na+ 0.22 +Ni(Cn)4-2 Na+ 0.185 +Ni(Cn)5-3 Na+ 0.25 +Ni(CO3)2-2 Na+ 0.003 +Ni(OH)3- Na+ 0.88 +Ni(Scn)3- Na+ 0.66 +Ni(SO4)2-2 Na+ -0.263 +NO3- Na+ -0.04 +Np(CO3)(OH)3- Na+ -0.11 +Np(CO3)2- Na+ -0.14 +Np(CO3)3-3 Na+ -0.23 +Np(CO3)4-4 Na+ -0.09 +Np(CO3)5-6 Na+ 0 +Np(OH)4(CO3)-2 Na+ -0.13 +Np(SO4)2- Na+ -0.05 +NpO2(Cit)-2 Na+ -0.06 +NpO2(CO3)- Na+ -0.18 +NpO2(CO3)2-2 Na+ -0.02 +NpO2(CO3)2-3 Na+ -0.33 +NpO2(CO3)2OH-4 Na+ -0.4 +NpO2(CO3)3-4 Na+ -0.4 +NpO2(CO3)3-5 Na+ -0.53 +NpO2(Edta)-3 Na+ 0.2 +NpO2(H2Edta)- Na+ -0.18 +NpO2(HEdta)-2 Na+ 0.07 +NpO2(HPO4)2-2 Na+ -0.1 +NpO2(OH)2- Na+ -0.01 +NpO2(Ox)- Na+ -0.4 +NpO2(Ox)2-3 Na+ -0.3 +NpO2(SO4)- Na+ -0.74 +NpO2(SO4)2-2 Na+ -0.12 +OH- Na+ 0.04 +OH- K+ 0.09 +Ox-2 Na+ -0.08 +Pb(OH)3- Na+ 0.02 +Pb(SO4)2-2 Na+ -0.52 +Pd(SO4)2-2 Na+ -0.12 +PdBr3- Na+ 0 +PdBr4-2 Na+ 0.1 +PdCl3- Na+ 0 +PdCl4-2 Na+ 0.1 +PO4-3 Na+ -0.25 +Pu(CO3)2- Na+ -0.14 +Pu(CO3)3-3 Na+ -0.23 +Pu(CO3)4-4 Na+ -0.09 +Pu(CO3)5-6 Na+ 0 +Pu(SO4)2- Na+ -0.05 +PuO2(CO3)2-2 Na+ -0.7 +PuO2(CO3)3-4 Na+ -0.2 +PuO2(CO3)3-5 Na+ -0.53 +PuO2(SO4)- Na+ -0.74 +PuO2(SO4)2-2 Na+ -0.12 +PuO2CO3- Na+ -0.18 +PuO2F3- Na+ 0 +Scn- Na+ 0.05 +SeO3-2 Na+ -0.08 +SeO4-2 Na+ -0.12 +Si2O2(OH)5- Na+ -0.08 +Si2O3(OH)4-2 Na+ -0.15 +Si3O5(OH)5-3 Na+ -0.25 +Si3O6(OH)3-3 Na+ -0.25 +Si4O7(OH)5-3 Na+ -0.25 +Sm(CO3)2- Na+ -0.14 +Sm(CO3)3-3 Na+ -0.23 +Sm(SO4)2- Na+ -0.05 +Sn(OH)3- Na+ 0.33 +SnBr3- Na+ -0.04 +SnCl3- Na+ -0.36 +SO3-2 Na+ -0.08 +SO4-2 Na+ -0.12 +SO4-2 K+ -0.06 +Th(CO3)5-6 Na+ -0.3 +Th(OH)(CO3)4-5 Na+ -0.22 +Th(OH)2(CO3)2-2 Na+ -0.1 +Th(OH)3(CO3)- Na+ -0.05 +Th(OH)4(CO3)-2 Na+ -0.1 +Th(SO4)3-2 Na+ -0.091 +U(CO3)4-4 Na+ -0.09 +U(CO3)5-6 Na+ -0.3 +UO2(Cit)- Na+ -0.11 +UO2(CO3)2-2 Na+ -0.02 +UO2(CO3)3-4 Na+ -0.01 +UO2(CO3)3-5 Na+ -0.62 +UO2(OH)3- Na+ -0.09 +UO2(Ox)2-2 Na+ -0.18 +UO2(Ox)3-4 Na+ -0.01 +UO2(SO4)2-2 Na+ -0.12 +UO2F3- Na+ -0.14 +UO2F4-2 Na+ -0.3 +Zr(CO3)4-4 Na+ -0.09 +Zr(OH)6-2 Na+ -0.1 +ZrF5- Na+ -0.14 +ZrF6-2 Na+ -0.15 + + +SOLUTION_SPECIES + ++1.000Mn+2 = Mn+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -220.8 kJ/mol 95ROB/HEM + + ++1.000Cu+2 = Cu+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 64.9 kJ/mol 92GRE/FUG + + ++1.000Ca+2 = Ca+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -543 kJ/mol 89COX/WAG + + ++1.000Ni+2 = Ni+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -55.012 kJ/mol 05GAM/BUG + + ++1.000Hg+2 = Hg+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 170.21 kJ/mol 92GRE/FUG + + ++1.000Mg+2 +2.000NH3 = Mg(NH3)2+2 + log_k 0 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: -629.296 kJ/mol + + ++1.000Co+2 = Co+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -57.6 kJ/mol 98PLY/ZHA + + ++1.000Mg+2 = Mg+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -467 kJ/mol 89COX/WAG + + ++1.000Li+ = Li+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 = Sr+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -550.9 kJ/mol 84BUS/PLUS + + ++1.000Th+4 = Th+4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -768.7 kJ/mol 09RAN/FUG + + ++1.000PuO2+2 = PuO2+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -822.036 kJ/mol 01LEM/FUG + + ++1.000K+ = K+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -252.14 kJ/mol 89COX/WAG + + ++1.000NpO2+2 = NpO2+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -860.733 kJ/mol 01LEM/FUG + + ++1.000Eu+3 = Eu+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -605.331 kJ/mol + + ++1.000Sm+3 = Sm+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -691.199 kJ/mol + + ++1.000Na+ = Na+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -240.34 kJ/mol 92GRE/FUG (89COX/WAG) + + ++1.000H+ = H+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + ++1.000Pd+2 = Pd+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 189.883 kJ/mol + + ++1.000H4(SiO4) = H4(SiO4) + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1461.194 kJ/mol + + ++1.000Cn- = Cn- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 150.624 kJ/mol 92JOH/OEL + + ++1.000Cit-3 = Cit-3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1519.92 kJ/mol + + ++1.000Ox-2 = Ox-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -830.66 kJ/mol + + ++1.000Zn+2 = Zn+2 + log_k 0 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -153.39 kJ/mol 92GRE/FUG + + ++1.000Am+3 = Am+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -616.7 kJ/mol 95SIL/BID + + ++1.000Ra+2 = Ra+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -528.025 kJ/mol + + ++1.000Ho+3 = Ho+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -707.042 kJ/mol + + ++1.000Nb(OH)6- = Nb(OH)6- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1925.665 kJ/mol + + ++1.000e- = e- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + ++1.000Ba+2 = Ba+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -534.8 kJ/mol 95SIL/BID + + ++1.000Cd+2 = Cd+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -75.92 kJ/mol 89COX/WAG + + ++1.000Pyrophos-4 = Pyrophos-4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H2(PO4)- = H2(PO4)- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1302.6 kJ/mol 89COX/WAG + + ++1.000Nta-3 = Nta-3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Edta-4 = Edta-4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1704.8 kJ/mol 05HUM/AND + + ++1.000B(OH)4- = B(OH)4- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1345.116 kJ/mol 99RAR/RAN + + ++1.000Fe+2 = Fe+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -90 kJ/mol 98CHI + + ++1.000Pb+2 = Pb+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 0.92 kJ/mol 89COX/WAG + + ++1.000MoO4-2 = MoO4-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -997 kJ/mol 74OHA + + ++1.000Cm+3 = Cm+3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -615 kJ/mol 01KON + + ++1.000SeO4-2 = SeO4-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -603.5 kJ/mol 05OLI/NOL + + ++1.000Ag+ = Ag+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: 105.79 kJ/mol 95SIL/BID + + ++1.000Al+3 = Al+3 + log_k 0 # + delta_h 0 kJ/mol # + # Enthalpy of formation: -538.4 kJ/mol 95POK/HEL + + ++1.000Rb+ = Rb+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -251.12 kJ/mol 92GRE/FUG + + ++1.000Pa+4 = Pa+4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -620 kJ/mol 85BAR/PAR + + ++1.000Zr+4 = Zr+4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -608.5 kJ/mol 05BRO/CUR + + ++1.000HIsa- = HIsa- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cs+ = Cs+ + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -258 kJ/mol 95SIL/BID + + ++1.000HGlu- = HGlu- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hf+4 = Hf+4 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -628.91 kJ/mol 99VAS/LYT + + ++1.000Sb(OH)3 = Sb(OH)3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -733.892 kJ/mol + + ++1.000CrO4-2 = CrO4-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -879 kJ/mol + + ++1.000H2O = H2O + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Acetate- = Acetate- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -486.01 kJ/mol 82WAG/EVA + + ++1.000Phthalat-2 = Phthalat-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 = Sn+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -8.9 kJ/mol 89COX/WAG + + ++1.000UO2+2 = UO2+2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -1019 kJ/mol 92GRE/FUG + + ++1.000TcO(OH)2 = TcO(OH)2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -749.32 kJ/mol + + ++1.000CO3-2 = CO3-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -675.23 kJ/mol 89COX/WAG + + ++1.000SO4-2 = SO4-2 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -909.34 kJ/mol 89COX/WAG + + ++1.000Cl- = Cl- + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -167.08 kJ/mol 89COX/WAG + + ++1.000F- = F- + log_k 0 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: -335.35 kJ/mol 95SIL/BID + + ++1.000Br- = Br- + log_k 0 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: -121.41 kJ/mol 95SIL/BID + + ++1.000I- = I- + log_k 0 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -56.78 kJ/mol 92GRE/FUG + + ++1.000Scn- = Scn- + log_k 0 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: 76.4 kJ/mol 92GRE/FUG + + ++1.000AsO4-3 = AsO4-3 + log_k 0 # + #delta_h kJ/mol # + # Enthalpy of formation: -888.14 kJ/mol 01LEM/FUG + + ++1.000NO3- = NO3- + log_k 0 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -206.85 kJ/mol 92GRE/FUG + + ++1.000Ca+2 +1.000Ox-2 = Ca(Ox) + log_k 3.19 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000Ox-2 = Ca(Ox)2-2 + log_k 4.02 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000H+ +1.000Cit-3 = Ca(H2Cit)+ + log_k 12.67 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000H+ +1.000Cit-3 = Ca(HCit) + log_k 9.28 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Cit-3 = Ca(Cit)- + log_k 4.8 #05HUM/AND + delta_h 0 kJ/mol # + # Enthalpy of formation: -2062.92 kJ/mol + + ++1.000Ca+2 +1.000Nta-3 = Ca(Nta)- + log_k 7.73 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000H+ +1.000Nta-3 = Ca(HNta) + log_k 13.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000H+ +2.000Nta-3 = Ca(HNta)2-2 + log_k 23.63 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000H+ +1.000Edta-4 = Ca(HEdta)- + log_k 16.23 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Edta-4 = Ca(Edta)-2 + log_k 12.69 #05HUM/AND + delta_h -22.2 kJ/mol # + # Enthalpy of formation: -2270 kJ/mol + + ++1.000Ca+2 +1.000HIsa- = Ca(HIsa)+ + log_k 1.7 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000HIsa- = Ca(Isa) + log_k -10.4 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000HGlu- = Ca(HGlu)+ + log_k 1.73 #52SCH/LIN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000HGlu- +1.000H2O = Ca(OH)(HGlu) + log_k -10.4 #02TIT/WIE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Th+4 -4.000H+ +2.000HGlu- +4.000H2O = CaTh(OH)4(HGlu)2 + log_k -0.6 #05TIT/WIE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000CrO4-2 = CaCrO4 + log_k 2.77 #00PER/PAL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Sm+3 -3.000H+ +3.000H2O = Ca(Sm(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Ca+2 +1.000Sm+3 -4.000H+ +4.000H2O = Ca2(Sm(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 +1.000Sm+3 -6.000H+ +6.000H2O = Ca3(Sm(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Eu+3 -3.000H+ +3.000H2O = Ca(Eu(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000Mg+2 -4.000H+ +4.000H2O = Mg4(OH)4+4 + log_k -39.75 #76BAE/MES + delta_h 229.186 kJ/mol # + # Enthalpy of formation: -2782.134 kJ/mol + + ++1.000Mg+2 +1.000Ox-2 = Mg(Ox) + log_k 3.56 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +2.000Ox-2 = Mg(Ox)2-2 + log_k 5.17 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +2.000H+ +1.000Cit-3 = Mg(H2Cit)+ + log_k 12.45 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000H+ +1.000Cit-3 = Mg(HCit) + log_k 8.96 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000Cit-3 = Mg(Cit)- + log_k 4.81 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000Nta-3 = Mg(Nta)- + log_k 6.79 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000H+ +1.000Edta-4 = Mg(HEdta)- + log_k 15.4 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000Edta-4 = Mg(Edta)-2 + log_k 10.9 #05HUM/AND + delta_h 19.8 kJ/mol # + # Enthalpy of formation: -2152 kJ/mol + + ++2.000Ca+2 +1.000Eu+3 -4.000H+ +4.000H2O = Ca2(Eu(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000B(OH)4- = MgB(OH)4+ + log_k 1.6 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 +1.000Eu+3 -6.000H+ +6.000H2O = Ca3(Eu(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -3.000H+ +1.000Ho+3 +3.000H2O = Ca(Ho(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Ca+2 -4.000H+ +1.000Ho+3 +4.000H2O = Ca2(Ho(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 -6.000H+ +1.000Ho+3 +6.000H2O = Ca3(Ho(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -3.000H+ +1.000Am+3 +3.000H2O = Ca(Am(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Ca+2 -4.000H+ +1.000Am+3 +4.000H2O = Ca2(Am(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 -6.000H+ +1.000Am+3 +6.000H2O = Ca3(Am(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -3.000H+ +1.000Cm+3 +3.000H2O = Ca(Cm(OH)3)+2 + log_k -26.3 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Ca+2 -4.000H+ +1.000Cm+3 +4.000H2O = Ca2(Cm(OH)4)+3 + log_k -37.2 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Ca+2 -6.000H+ +1.000Cm+3 +6.000H2O = Ca3(Cm(OH)6)+3 + log_k -60.7 #07RAB/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000H+ +1.000Ox-2 = Sr(HOx)+ + log_k 5.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Ox-2 = Sr(Ox) + log_k 2.54 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000H+ +2.000Ox-2 = Sr(HOx)2 + log_k 10.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000Ox-2 = Sr(Ox)2-2 + log_k 3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000H+ +1.000Cit-3 = Sr(H2Cit)+ + log_k 12.46 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000H+ +1.000Cit-3 = Sr(HCit) + log_k 9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Cit-3 = Sr(Cit)- + log_k 4.24 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000Cit-3 = Sr(Cit)2-4 + log_k 4.84 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 -1.000H+ +2.000Cit-3 +1.000H2O = Sr(Cit)2(OH)-5 + log_k -1.78 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Sr+2 -1.000H+ +1.000Cit-3 +1.000H2O = Sr2(Cit)(OH) + log_k 0.38 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Nta-3 = Sr(Nta)- + log_k 6.25 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000H+ +1.000Edta-4 = Sr(HEdta)- + log_k 14.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Edta-4 = Sr(Edta)-2 + log_k 10.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000H+ +1.000Nta-3 = K(HNta)- + log_k 10.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000Nta-3 = K(Nta)-2 + log_k 1.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000Edta-4 = K(Edta)-3 + log_k 1.8 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000Al+3 -4.000H+ +4.000H2O = KAl(OH)4 + log_k -24.22 # + delta_h 211.675 kJ/mol # + # Enthalpy of formation: -1722.185 kJ/mol 97POK/HEL + + ++1.000K+ -2.000H+ +1.000H2(PO4)- = KPO4-2 + log_k -18.26 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000H2(PO4)- = KH2PO4 + log_k 0.44 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000B(OH)4- = NaB(OH)4 + log_k -0.1 # + delta_h 1.226 kJ/mol # + # Enthalpy of formation: -1584.23 kJ/mol + + ++1.000Na+ +1.000H+ +1.000Nta-3 = Na(HNta)- + log_k 10.32 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000Nta-3 = Na(Nta)-2 + log_k 1.88 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000Edta-4 = Na(Edta)-3 + log_k 2.8 #05HUM/AND + delta_h -4 kJ/mol # + # Enthalpy of formation: -1949.14 kJ/mol + + ++2.000Na+ +1.000Pyrophos-4 = Na2(Pyrophos)-2 + log_k 2.29 #76SMI/MAR + delta_h 5.858 kJ/mol #76SMI/MAR + # Enthalpy of formation: -2761.716 kJ/mol + + ++1.000Na+ -1.000H+ +1.000H4(SiO4) = NaH3SiO4 + log_k -8.01 #97SVE/SHO + delta_h 7.728 kJ/mol # + # Enthalpy of formation: -1693.806 kJ/mol + + ++1.000Na+ -2.000H+ +1.000H2(PO4)- = NaPO4-2 + log_k -18.07 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000H2(PO4)- = NaH2PO4 + log_k 0.41 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -1.000e- = Fe+3 + log_k -13.01 # + delta_h 41 kJ/mol # + # Enthalpy of formation: -49 kJ/mol 98CHI + + ++1.000Fe+3 +2.000Br- = FeBr2+ + log_k 0.9 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000CO3-2 +1.000H2O = FeCO3OH + log_k 10.76 #05GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000CrO4-2 = FeCrO4+ + log_k 7.8 #96BAR/PAL + delta_h 19.1 kJ/mol #96BAR/PAL + # Enthalpy of formation: -908.9 kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000Ox-2 = Fe(HOx)+2 + log_k 9.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Ox-2 = Fe(Ox)+ + log_k 9.53 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000Ox-2 = Fe(Ox)2- + log_k 15.75 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +3.000Ox-2 = Fe(Ox)3-3 + log_k 20.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000H+ +1.000Cit-3 = Fe(H2Cit)+2 + log_k 30.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000Cit-3 = Fe(HCit)+ + log_k 13.56 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Cit-3 = Fe(Cit) + log_k 12.65 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000Cit-3 +1.000H2O = Fe(Cit)(OH)- + log_k 10.33 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -2.000H+ +1.000Cit-3 +2.000H2O = Fe(OH)2(Cit)-2 + log_k 2.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000H+ +2.000Cit-3 = Fe(HCit)2- + log_k 24.92 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +2.000Cit-3 = Fe(HCit)(Cit)-2 + log_k 19.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000Cit-3 = Fe(Cit)2-3 + log_k 18.15 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -2.000H+ +2.000Cit-3 +2.000H2O = Fe(Cit)2(OH)2-5 + log_k 3.44 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Fe+3 -2.000H+ +2.000Cit-3 +2.000H2O = Fe2(Cit)2(OH)2-2 + log_k 45 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Nta-3 = Fe(Nta) + log_k 18.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000Nta-3 +1.000H2O = Fe(OH)(Nta)- + log_k 14.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -2.000H+ +1.000Nta-3 +2.000H2O = Fe(OH)2(Nta)-2 + log_k 6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000Nta-3 = Fe(Nta)2-3 + log_k 27 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000Edta-4 = Fe(HEdta) + log_k 29.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Edta-4 = Fe(Edta)- + log_k 27.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000Edta-4 +1.000H2O = Fe(OH)(Edta)-2 + log_k 20.84 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -2.000H+ +1.000Edta-4 +2.000H2O = Fe(OH)2(Edta)-3 + log_k 10.06 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -3.000H+ +1.000Edta-4 +3.000H2O = Fe(OH)3(Edta)-4 + log_k 8.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Fe+3 -2.000H+ +2.000Edta-4 +2.000H2O = Fe2(OH)2(Edta)2-4 + log_k 68 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +6.000Cn- = Fe(Cn)6-3 + log_k 43.6 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000NO3- = Fe(NO3)+2 + log_k 0.95 #HATCHES 8.0 1996 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000H+ +1.000Pyrophos-4 = FeH2Pyrophos+ + log_k 26 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000SO4-2 = FeHSO4+2 + log_k 4.47 #90NOR/PLU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000S2O3-2 = FeS2O3+ + log_k 3.9 #82SCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Scn- = FeScn+2 + log_k 3.1 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +3.000Cl- = FeCl3 + log_k 1.13 #90NOR/PLU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +4.000Cl- = FeCl4- + log_k -0.79 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000Br- = FeBr+2 + log_k 0.7 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000I- = FeI+2 + log_k 2.1 #96BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +3.000CO3-2 = Fe(CO3)3-3 + log_k 24.24 #05GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -4.000H+ +4.000H2O = Fe(OH)4-2 + log_k -46 #76BAE/MES in 99CHIa + delta_h 158.797 kJ/mol # + # Enthalpy of formation: -1074.523 kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000CO3-2 +1.000H2O = FeCO3OH- + log_k -4.03 #98KIN in 99CHIb + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000CO3-2 = Fe(CO3)2-2 + log_k 7.45 #98KIN in 99CHIb + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000Ox-2 = Fe(Ox) + log_k 4.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000Ox-2 = Fe(Ox)2-2 + log_k 6.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +3.000Ox-2 = Fe(Ox)3-4 + log_k 5.22 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000H+ +1.000Cit-3 = Fe(H2Cit)+ + log_k 24.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000Cit-3 = Fe(HCit) + log_k 10.02 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000Cit-3 = Fe(Cit)- + log_k 6.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000Cit-3 +1.000H2O = Fe(OH)(Cit)-2 + log_k 1.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000Nta-3 = Fe(HNta) + log_k 12.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000Nta-3 = Fe(Nta)- + log_k 10.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000Nta-3 +1.000H2O = Fe(OH)(Nta)-2 + log_k -0.12 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000Nta-3 = Fe(Nta)2-4 + log_k 13.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000Edta-4 = Fe(HEdta)- + log_k 18.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000Edta-4 = Fe(Edta)-2 + log_k 16.02 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000Edta-4 +1.000H2O = Fe(OH)(Edta)-3 + log_k 6.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -2.000H+ +1.000Edta-4 +2.000H2O = Fe(OH)2(Edta)-4 + log_k -4.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000CO3-2 = FeHCO3+ + log_k 11.77 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +6.000Cn- = Fe(Cn)6-4 + log_k 35.4 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000NH3 = Fe(NH3)+2 + log_k 1.3 #82SCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000NH3 = Fe(NH3)2+2 + log_k 2.1 #82SCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +4.000NH3 = Fe(NH3)4+2 + log_k 3.6 #82SCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000HS- = Fe(HS)+ + log_k 4.34 #04CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +2.000HS- = Fe(HS)2 + log_k 6.45 #04CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -8.000H+ -3.000e- +4.000H2O = MnO4-3 + log_k -113 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cu+2 +1.000e- = Cu+ + log_k 2.64 # + delta_h 6.77 kJ/mol # + # Enthalpy of formation: 71.67 kJ/mol 82WAG/EVA + + ++1.000Cu+2 +1.000SeO4-2 = Cu(SeO4) + log_k 2.2 #Upper value suggested in 05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000CO3-2 = CaCO3 + log_k 3.22 #96BOU + delta_h 14.83 kJ/mol # + # Enthalpy of formation: -1203.4 kJ/mol 96BOU + + ++1.000Ba+2 +1.000F- = BaF+ + log_k 0.4 # + delta_h 6.697 kJ/mol # + # Enthalpy of formation: -863.452 kJ/mol 97SVE/SHO + + ++1.000Ca+2 +1.000H+ +1.000CO3-2 = Ca(HCO3)+ + log_k 11.43 #96BOU + delta_h -23.597 kJ/mol # + # Enthalpy of formation: -1241.827 kJ/mol + + ++1.000Ca+2 +1.000SO4-2 = Ca(SO4) + log_k 2.31 #53BEL/GEO + delta_h 4.292 kJ/mol # + # Enthalpy of formation: -1448.048 kJ/mol + + ++1.000Ca+2 +1.000B(OH)4- = CaB(OH)4+ + log_k 1.8 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000F- = CaF+ + log_k 0.94 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + delta_h 17.238 kJ/mol # + # Enthalpy of formation: -861.112 kJ/mol + + ++1.000Ca+2 +1.000I- = CaI+ + log_k 0.14 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000I- = CaI2 + log_k -0.02 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000NH3 = Ca(NH3)+2 + log_k -0.1 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +2.000NH3 = Ca(NH3)2+2 + log_k -0.7 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +3.000NH3 = Ca(NH3)3+2 + log_k -1.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +4.000NH3 = Ca(NH3)4+2 + log_k -2.6 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000H2(PO4)- = Ca(HPO4) + log_k -4.47 #68CHU/MAR + delta_h 17.407 kJ/mol #68CHU/MAR + # Enthalpy of formation: -1828.193 kJ/mol + + ++1.000Ca+2 -2.000H+ +1.000H2(PO4)- = Ca(PO4)- + log_k -13.1 #68CHU/MAR + delta_h 31.17 kJ/mol # + # Enthalpy of formation: -1814.43 kJ/mol + + ++1.000Ca+2 +1.000H2(PO4)- = Ca(H2PO4)+ + log_k 1.41 #68CHU/MAR + delta_h 14.226 kJ/mol #68CHU/MAR + # Enthalpy of formation: -1831.374 kJ/mol + + ++1.000Ca+2 +1.000Pyrophos-4 = Ca(Pyrophos)-2 + log_k 7.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000H+ +1.000Pyrophos-4 = Ca(HPyrophos)- + log_k 13.8 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000S2O3-2 = Cd(S2O3) + log_k 2.46 # + delta_h 5.405 kJ/mol # + # Enthalpy of formation: -722.801 kJ/mol 74NAU/RYZ + + ++1.000Cd+2 -1.000H+ -2.000e- +1.000Cn- +1.000HSe- = Cd(SeCn)+ + log_k 15.27 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- = Cd(SeCn)2 + log_k 29.39 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -3.000H+ -6.000e- +3.000Cn- +3.000HSe- = Cd(SeCn)3- + log_k 42.89 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -4.000H+ -8.000e- +4.000Cn- +4.000HSe- = Cd(SeCn)4-2 + log_k 56.71 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +2.000HS- = Cd(HS)2 + log_k 14.43 #99WAN/TES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000HS- = CdHS+ + log_k 7.38 #99WAN/TES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -1.000H+ +1.000H2(PO4)- = CdHPO4 + log_k -2.38 #01AYA/MAD + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000H4(SiO4) = Ca(H3SiO4)+ + log_k -8.83 #97SVE/SHO + delta_h 31.633 kJ/mol # + # Enthalpy of formation: -1972.561 kJ/mol + + ++1.000Ca+2 +1.000S2O3-2 = Ca(S2O3) + log_k 1.9 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de Hatches3.0) + #delta_h kJ/mol # + # Enthalpy of formation: -1191.5 kJ/mol + + ++1.000Cd+2 +1.000SeO4-2 = Cd(SeO4) + log_k 2.27 #05OLI/NOL + delta_h 8.3 kJ/mol #05OLI/NOL + # Enthalpy of formation: -671.12 kJ/mol + + ++1.000Zn+2 -1.000H+ -2.000e- +1.000Cn- +1.000HSe- = Zn(SeCn)+ + log_k 14.24 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Zn+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- = Zn(SeCn)2 + log_k 27.73 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Pyrophos-4 = Ni(Pyrophos)-2 + log_k 8.73 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000Pyrophos-4 = NiHPyrophos- + log_k 14.54 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -3.000H+ +1.000H2(PO4)- +2.000H2O = Ni(OH)2(HPO4)-2 + log_k -23.24 #95LEM + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Acetate- = Ni(Acetate)+ + log_k 1.32 #11RIC/GRI + delta_h -8.662 kJ/mol # + # Enthalpy of formation: -549.684 kJ/mol + + ++1.000Ni+2 +1.000Cl- = NiCl+ + log_k 0.08 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Ox-2 = Ni(Ox) + log_k 5.19 #05HUM/AND + delta_h 0 kJ/mol # + # Enthalpy of formation: -885.672 kJ/mol + + ++1.000Ni+2 +2.000Ox-2 = Ni(Ox)2-2 + log_k 7.64 #05HUM/AND + delta_h -7.8 kJ/mol # + # Enthalpy of formation: -1724.132 kJ/mol + + ++1.000Ni+2 +2.000H+ +1.000Cit-3 = Ni(H2Cit)+ + log_k 13.19 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000Cit-3 = Ni(HCit) + log_k 10.52 #05HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Cit-3 = Ni(Cit)- + log_k 6.76 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000Cit-3 = Ni(Cit)2-4 + log_k 8.5 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Nta-3 = Ni(Nta)- + log_k 12.75 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000Nta-3 = Ni(Nta)2-4 + log_k 16.95 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -1.000H+ +1.000Nta-3 +1.000H2O = Ni(OH)(Nta)-2 + log_k 1.47 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000Edta-4 = Ni(HEdta)- + log_k 24.2 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000Edta-4 = Ni(Edta)-2 + log_k 20.54 #05HUM/AND + delta_h -26.1 kJ/mol # + # Enthalpy of formation: -1785.912 kJ/mol + + ++1.000Ni+2 +1.000NH3 = Ni(NH3)+2 + log_k 2.61 #70LET/ROC in 82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000NH3 = Ni(NH3)2+2 + log_k 4.76 #70LET/ROC in 82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +3.000NH3 = Ni(NH3)3+2 + log_k 6.79 #70LET/ROC in 82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +4.000NH3 = Ni(NH3)4+2 + log_k 8.34 #70LET/ROC in 82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000S2O3-2 = Ni(S2O3) + log_k 2.06 #51DEU/HEI in 64SIL/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000HS- = NiHS+ + log_k 5.5 #02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000HS- = Ni(HS)2 + log_k 11.1 #02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +4.000Cn- = Ni(Cn)4-2 + log_k 30.2 # + delta_h -180.7 kJ/mol #05GAM/BUG + # Enthalpy of formation: 353.688 kJ/mol + + ++1.000Ni+2 +5.000Cn- = Ni(Cn)5-3 + log_k 28.5 # + delta_h -191.1 kJ/mol #05GAM/BUG + # Enthalpy of formation: 490.638 kJ/mol + + ++1.000Ni+2 +1.000Scn- = Ni(Scn)+ + log_k 1.81 # + delta_h -11.8 kJ/mol #05GAM/BUG + # Enthalpy of formation: 9.588 kJ/mol + + ++1.000Ni+2 +2.000Scn- = Ni(Scn)2 + log_k 2.69 # + delta_h -21 kJ/mol #05GAM/BUG + # Enthalpy of formation: 76.788 kJ/mol + + ++1.000Ni+2 +3.000Scn- = Ni(Scn)3- + log_k 3.02 # + delta_h -29 kJ/mol #05GAM/BUG + # Enthalpy of formation: 145.188 kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000AsO4-3 = NiHAsO4 + log_k 14.5 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 -1.000H+ +1.000H2O = Ca(OH)+ + log_k -12.78 #87GAR/PAR + delta_h 77.206 kJ/mol # + # Enthalpy of formation: -751.624 kJ/mol + + ++1.000Ca+2 +1.000IO3- = Ca(IO3)+ + log_k 0.4 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000CO3-2 = Mg(CO3) + log_k 2.98 #97SVE/SHO + delta_h 8.804 kJ/mol # + # Enthalpy of formation: -1133.426 kJ/mol + + ++1.000Mg+2 +1.000H+ +1.000CO3-2 = Mg(HCO3)+ + log_k 11.37 #95SHO/KOR + delta_h -12.859 kJ/mol # + # Enthalpy of formation: -1155.089 kJ/mol + + ++1.000Mg+2 +1.000SO4-2 = Mg(SO4) + log_k 2.23 #76SMI/MAR + delta_h 5.858 kJ/mol #76SMI/MAR + # Enthalpy of formation: -1370.482 kJ/mol + + ++1.000Mg+2 +1.000F- = MgF+ + log_k 1.8 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + delta_h 13.389 kJ/mol # + # Enthalpy of formation: -788.961 kJ/mol + + ++1.000Mg+2 +1.000I- = MgI+ + log_k 0.18 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000NH3 = Mg(NH3)+2 + log_k 0.1 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: -548.148 kJ/mol + + ++2.000Hg+2 +2.000e- = Hg2+2 + log_k 30.79 # + delta_h -173.55 kJ/mol # + # Enthalpy of formation: 166.87 kJ/mol 01LEM/FUG + + ++1.000Hg+2 -1.000H+ +1.000HSe- = HgSe + log_k 37.59 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hg+2 -2.000H+ +2.000HSe- = HgSe2-2 + log_k 32.63 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +3.000NH3 = Mg(NH3)3+2 + log_k -0.3 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: -710.444 kJ/mol + + ++1.000Mg+2 +4.000NH3 = Mg(NH3)4+2 + log_k -1 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: -791.592 kJ/mol + + ++1.000Mg+2 -2.000H+ +1.000H2(PO4)- = Mg(PO4)- + log_k -14.71 #81TUR/WHI + delta_h 31.17 kJ/mol #96BOU + # Enthalpy of formation: -1738.43 kJ/mol + + ++1.000Mg+2 -1.000H+ +1.000H2(PO4)- = Mg(HPO4) + log_k -4.3 #76SMI/MAR + delta_h 16.152 kJ/mol #76SMI/MAR + # Enthalpy of formation: -1753.448 kJ/mol + + ++1.000Mg+2 +1.000H2(PO4)- = Mg(H2PO4)+ + log_k 1.17 #81TUR/WHI + delta_h 13.514 kJ/mol #96BOU + # Enthalpy of formation: -1756.086 kJ/mol + + ++1.000Mg+2 +1.000Pyrophos-4 = Mg(Pyrophos)-2 + log_k 7.2 #76SMI/MAR + delta_h 12.542 kJ/mol # + # Enthalpy of formation: -2741.352 kJ/mol + + ++1.000Mg+2 +1.000S2O3-2 = Mg(S2O3) + log_k 1.82 #76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +2.000I- = PbI2 + log_k 3.15 #82HÖG + delta_h 7.106 kJ/mol # + # Enthalpy of formation: -105.534 kJ/mol + + ++1.000Pb+2 +1.000F- = PbF+ + log_k 2.27 #99LOT/OCH + delta_h -4.054 kJ/mol # + # Enthalpy of formation: -338.484 kJ/mol + + ++1.000Pb+2 +2.000F- = PbF2 + log_k 3.01 #99LOT/OCH + delta_h -8.881 kJ/mol # + # Enthalpy of formation: -678.661 kJ/mol + + ++1.000Pb+2 +2.000HS- = Pb(HS)2 + log_k 15.01 #06BLA/PIA + delta_h -65.579 kJ/mol # + # Enthalpy of formation: -97.259 kJ/mol + + ++1.000Pb+2 +3.000HS- = Pb(HS)3- + log_k 16.26 #06BLA/PIA + delta_h -73.328 kJ/mol # + # Enthalpy of formation: -121.308 kJ/mol + + ++1.000Pb+2 +1.000Pyrophos-4 = PbPyrophos-2 + log_k 8.33 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 -1.000H+ +1.000H2(PO4)- = PbHPO4 + log_k -4.11 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000H2(PO4)- = Pb(H2PO4)+ + log_k 1.5 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 -4.000H+ +4.000H2O = Pb(OH)4-2 + log_k -38.9 #01PER/HEF + delta_h 197.474 kJ/mol # + # Enthalpy of formation: -944.926 kJ/mol + + ++1.000Co+2 +1.000SeO4-2 = Co(SeO4) + log_k 2.7 #05OLI/NOL + delta_h -3.654 kJ/mol # + # Enthalpy of formation: -664.754 kJ/mol + + ++1.000Co+2 -2.000H+ +2.000H2O = Co(OH)2 + log_k -18.6 #98PLY/ZHA + delta_h 105.707 kJ/mol # + # Enthalpy of formation: -523.553 kJ/mol + + ++1.000Co+2 -3.000H+ +3.000H2O = Co(OH)3- + log_k -31.7 #98PLY/ZHA + delta_h 160.297 kJ/mol # + # Enthalpy of formation: -754.792 kJ/mol + + ++1.000Co+2 -4.000H+ +4.000H2O = Co(OH)4-2 + log_k -46.42 #98PLY/ZHA + delta_h 214.483 kJ/mol # + # Enthalpy of formation: -986.436 kJ/mol + + ++1.000Co+2 -1.000H+ +1.000H2O = Co(OH)+ + log_k -9.23 #98PLY/ZHA + delta_h 45.962 kJ/mol # + # Enthalpy of formation: -297.468 kJ/mol + + ++2.000Co+2 -1.000H+ +1.000H2O = Co2(OH)+3 + log_k -9.83 #98PLY/ZHA + delta_h 30.03 kJ/mol # + # Enthalpy of formation: -371 kJ/mol 98PLY/ZHA + + ++4.000Co+2 -4.000H+ +4.000H2O = Co4(OH)4+4 + log_k -29.88 #98PLY/ZHA + delta_h 149.72 kJ/mol # + # Enthalpy of formation: -1224 kJ/mol 98PLY/ZHA + + ++1.000Co+2 +1.000CO3-2 = CoCO3 + log_k 4.23 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +1.000H+ +1.000CO3-2 = CoHCO3+ + log_k 12.22 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 -1.000H+ +1.000H2(PO4)- = CoHPO4 + log_k -4.15 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +1.000SO4-2 = CoSO4 + log_k 2.3 #97MAR/SMI + delta_h 2.092 kJ/mol #74NAU/RYZ + # Enthalpy of formation: -964.848 kJ/mol + + ++1.000Co+2 +1.000HS- = CoHS+ + log_k 5.67 #66KHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +2.000HS- = Co(HS)2 + log_k 8.77 #66KHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +1.000S2O3-2 = CoS2O3 + log_k 2.05 #51DEN/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 +1.000F- = CoF+ + log_k 1.5 #97MAR/SMI + delta_h -0.631 kJ/mol # + # Enthalpy of formation: -393.581 kJ/mol + + ++1.000Co+2 +1.000Cl- = CoCl+ + log_k 0.57 #81TUR/WHI + delta_h -2.18 kJ/mol # + # Enthalpy of formation: -226.859 kJ/mol + + ++1.000Co+2 +2.000Cl- = CoCl2 + log_k 0.02 #06BLA/ING + delta_h 4.074 kJ/mol #06BLA/ING + # Enthalpy of formation: -387.686 kJ/mol + + ++1.000Co+2 +3.000Cl- = CoCl3- + log_k -1.71 #06BLA/ING + delta_h 6.688 kJ/mol #06BLA/ING + # Enthalpy of formation: -552.152 kJ/mol + + ++1.000Co+2 +4.000Cl- = CoCl4-2 + log_k -2.09 #06BLA/ING + delta_h 22.57 kJ/mol #06BLA/ING + # Enthalpy of formation: -703.35 kJ/mol + + ++1.000Mg+2 +1.000IO3- = Mg(IO3)+ + log_k 0.7 #estimation NEA87 08/2/95 ; + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 -1.000H+ +1.000H2O = Mg(OH)+ + log_k -11.68 #97SHO/SAS + delta_h 62.835 kJ/mol # + # Enthalpy of formation: -689.995 kJ/mol + + ++1.000Sr+2 -1.000H+ +1.000H2(PO4)- = Sr(HPO4) + log_k -4.7 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000H2(PO4)- = Sr(H2PO4)+ + log_k 0.83 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 -2.000H+ +1.000H2(PO4)- = Sr(PO4)- + log_k -13.56 #96BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Pyrophos-4 = Sr(Pyrophos)-2 + log_k 5.4 #76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000S2O3-2 = Sr(S2O3) + log_k 2.04 #76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ag+ -2.000H+ +2.000H2O = Ag(OH)2- + log_k -24 #76BAE/MES + delta_h 111.634 kJ/mol # + # Enthalpy of formation: -354.236 kJ/mol + + ++1.000Ag+ +2.000CO3-2 = Ag(CO3)2-3 + log_k 2.16 #97SVE/SHO + delta_h -28.044 kJ/mol # + # Enthalpy of formation: -1272.714 kJ/mol + + ++1.000Ag+ +1.000CO3-2 = AgCO3- + log_k 2.69 #97SVE/SHO + delta_h -22.832 kJ/mol # + # Enthalpy of formation: -592.272 kJ/mol + + ++1.000Ag+ +1.000NO3- = AgNO3 + log_k -0.29 #91BAL/NOR, 68WAG + delta_h -0.74 kJ/mol # + # Enthalpy of formation: -101.8 kJ/mol 82WAG/EVA + + ++1.000Ag+ +4.000Cl- = AgCl4-3 + log_k 5.51 #91BAL/NOR + delta_h -26.094 kJ/mol # + # Enthalpy of formation: -588.624 kJ/mol + + ++1.000Sr+2 -1.000H+ +1.000H2O = Sr(OH)+ + log_k -13.29 #76BAE/MES + delta_h 82.609 kJ/mol # + # Enthalpy of formation: -754.12 kJ/mol + + ++1.000Sr+2 +1.000CO3-2 = Sr(CO3) + log_k 2.81 #84BUS/PLU + delta_h 21.824 kJ/mol # + # Enthalpy of formation: -1204.306 kJ/mol + + ++1.000Sr+2 +1.000H+ +1.000CO3-2 = Sr(HCO3)+ + log_k 11.51 #84BUS/PLUS + delta_h 10.598 kJ/mol # + # Enthalpy of formation: -1215.533 kJ/mol + + ++1.000Sr+2 +1.000SO4-2 = Sr(SO4) + log_k 2.3 #06BLA/ING + delta_h 7.029 kJ/mol #06BLA/ING + # Enthalpy of formation: -1453.211 kJ/mol + + ++1.000Sr+2 +1.000Cl- = SrCl+ + log_k 0.23 #96BOU + delta_h 4.924 kJ/mol # + # Enthalpy of formation: -713.054 kJ/mol + + ++1.000Sr+2 +1.000F- = SrF+ + log_k 0.3 # + delta_h 16.74 kJ/mol # + # Enthalpy of formation: -869.51 kJ/mol + + ++1.000Sr+2 +2.000F- = SrF2 + log_k 2.02 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000I- = SrI+ + log_k 0.14 #estimation NEA87 01/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000I- = SrI2 + log_k -0.04 #estimation NEA87 01/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000NH3 = Sr(NH3)+2 + log_k -0.55 #estimation NEA87 08/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000NO3- = Sr(NO3)+ + log_k 0.6 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000NO3- = Sr(NO3)2 + log_k 0.31 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000IO3- = Sr(IO3)+ + log_k 0.33 #estimation NEA87 01/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000IO3- = Sr(IO3)2 + log_k -0.55 #estimation NEA87 01/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000Cn- = Sr(Cn)+ + log_k 0.71 #estimation NEA87 08/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +2.000Cn- = Sr(Cn)2 + log_k 0.2 #estimation NEA87 08/02/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000K+ +1.000I- = KI + log_k -1.57 #estimation NEA87 08/2/95 + delta_h 9.011 kJ/mol # + # Enthalpy of formation: -299.909 kJ/mol + + ++1.000K+ -1.000H+ +1.000H2(PO4)- = K(HPO4)- + log_k -6.4 #97MAR/SMI + delta_h 31.589 kJ/mol #97MAR/SMI + # Enthalpy of formation: -1523.151 kJ/mol + + ++1.000K+ +1.000Pyrophos-4 = K(Pyrophos)-3 + log_k 2.1 #76MAR/SMI + delta_h 7.113 kJ/mol #76MAR/SMI + # Enthalpy of formation: -2531.921 kJ/mol + + ++1.000K+ +1.000IO3- = K(IO3) + log_k 0.02 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000CO3-2 = Na(CO3)- + log_k 1.27 #90NOR/PLU + delta_h 37.279 kJ/mol #90NOR/PLU + # Enthalpy of formation: -878.291 kJ/mol + + ++1.000Mg+2 +1.000Cl- = MgCl+ + log_k 0.35 #96BOU + delta_h -1.729 kJ/mol # + # Enthalpy of formation: -635.809 kJ/mol + + ++1.000Na+ +1.000I- = NaI + log_k -1.52 #estimation NEA87 08/2/95 + delta_h 7.252 kJ/mol # + # Enthalpy of formation: -289.868 kJ/mol + + ++1.000Al+3 +1.000Ox-2 = Al(Ox)+ + log_k 9.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +2.000Ox-2 = Al(Ox)2- + log_k 15.39 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +3.000Ox-2 = Al(Ox)3-3 + log_k 18.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Al+3 -2.000H+ +4.000Ox-2 +2.000H2O = Al2(Ox)4(OH)2-4 + log_k -6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Al+3 -3.000H+ +3.000Ox-2 +3.000H2O = Al3(Ox)3(OH)3 + log_k 16 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000Al+3 -4.000H+ +4.000Ox-2 +4.000H2O = Al4(Ox)4(OH)4 + log_k 21 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000H+ +1.000Cit-3 = Al(HCit)+ + log_k 12.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000Cit-3 = Al(Cit) + log_k 9.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +1.000Cit-3 +1.000H2O = Al(OH)(Cit)- + log_k 8.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +2.000Cit-3 = Al(Cit)2-3 + log_k 14.13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +2.000Cit-3 +1.000H2O = Al(Cit)2(OH)-4 + log_k 10.19 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000Al+3 -4.000H+ +3.000Cit-3 +4.000H2O = Al3(Cit)3(OH)4-4 + log_k 20.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000Nta-3 = Al(Nta) + log_k 13.23 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000H+ +1.000Nta-3 = Al(HNta)+ + log_k 15.13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +1.000Nta-3 +1.000H2O = Al(OH)(Nta)- + log_k 6.79 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -2.000H+ +1.000Nta-3 +2.000H2O = Al(Nta)(OH)2-2 + log_k -0.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +2.000Nta-3 = Al(Nta)2-3 + log_k 20.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000H+ +1.000Edta-4 = Al(HEdta) + log_k 21.82 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +1.000Edta-4 = Al(Edta)- + log_k 19.08 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +1.000Edta-4 +1.000H2O = Al(OH)(Edta)-2 + log_k 13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000S2O3-2 = Na(S2O3)- + log_k 0.61 # + delta_h 4.656 kJ/mol # + # Enthalpy of formation: -887.97 kJ/mol 82WAG/EVA + + ++1.000Al+3 -2.000H+ +1.000Edta-4 +2.000H2O = Al(OH)2(Edta)-3 + log_k 2.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -2.000H+ +1.000F- +2.000H2O = Al(OH)2F + log_k -4.21 # + delta_h 118.636 kJ/mol # + # Enthalpy of formation: -1326.774 kJ/mol 01TAG/SCH + + ++1.000Al+3 -2.000H+ +2.000F- +2.000H2O = Al(OH)2F2- + log_k -1.99 # + delta_h 134.839 kJ/mol # + # Enthalpy of formation: -1645.921 kJ/mol 01TAG/SCH + + ++1.000Al+3 -1.000H+ +1.000H4(SiO4) = AlH3SiO4+2 + log_k -2.38 #01TAG/SCH + delta_h 77.389 kJ/mol # + # Enthalpy of formation: -1922.205 kJ/mol + + ++1.000Al+3 -1.000H+ +2.000F- +1.000H2O = AlOHF2 + log_k 0.21 # + delta_h 139.337 kJ/mol # + # Enthalpy of formation: -1355.593 kJ/mol 01TAG/SCH + + ++1.000Na+ +1.000Al+3 -4.000H+ +4.000H2O = NaAl(OH)4 + log_k -23.63 # + delta_h 190.348 kJ/mol # + # Enthalpy of formation: -1731.712 kJ/mol 95POK/HEL + + ++1.000Al+3 +1.000H+ +1.000Ox-2 = Al(HOx)+2 + log_k 7.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000IO3- = Na(IO3) + log_k 0.06 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000SO4-2 = Fe(SO4)+ + log_k 4.1 #95BOU in 98CHI + delta_h 16.359 kJ/mol # + # Enthalpy of formation: -941.981 kJ/mol + + ++1.000Fe+3 +1.000Cl- = FeCl+2 + log_k 1.4 #95BOU in 98CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000Cl- = FeCl2+ + log_k 2.1 #95BOU in 98CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 -1.000H+ +1.000H4(SiO4) = Mg(H3SiO4)+ + log_k -8.58 #97SVE/SHO + delta_h 27.114 kJ/mol # + # Enthalpy of formation: -1901.08 kJ/mol + + ++1.000Cs+ +1.000Cit-3 = Cs(Cit)-2 + log_k 0.98 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mg+2 +1.000Br- = MgBr+ + log_k -0.14 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cs+ +1.000Edta-4 = Cs(Edta)-3 + log_k 1.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cs+ +1.000Nta-3 = Cs(Nta)-2 + log_k 0.85 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cs+ +1.000Br- = CsBr + log_k 0.09 # + delta_h 5.922 kJ/mol # + # Enthalpy of formation: -373.488 kJ/mol + + ++1.000Mg+2 +1.000SeO4-2 = Mg(SeO4) + log_k 2.2 #05OLI/NOL + delta_h -6.614 kJ/mol # + # Enthalpy of formation: -1077.114 kJ/mol + + ++1.000Fe+3 +1.000F- = FeF+2 + log_k 6.13 #92PEA/BER in 98CHI + delta_h 11.297 kJ/mol # + # Enthalpy of formation: -373.053 kJ/mol + + ++1.000Fe+3 +2.000F- = FeF2+ + log_k 10.8 #92PEA/BER in 98CHI + delta_h 19.665 kJ/mol # + # Enthalpy of formation: -700.035 kJ/mol + + ++1.000Mg+2 +2.000I- = MgI2 + log_k 0.03 #estimation NEA87 08/2/95 ; + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +3.000F- = FeF3 + log_k 14 #92PEA/BER in 98CHI + delta_h 22.595 kJ/mol # + # Enthalpy of formation: -1032.455 kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000H2(PO4)- = Fe(HPO4)+ + log_k 1.63 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H2(PO4)- = Fe(H2PO4)+2 + log_k 5.42 #USGS original + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000H4(SiO4) = Fe(H3SiO4)+2 + log_k 0.36 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Ox-2 = Sn(Ox) + log_k 6.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000H+ +1.000CO3-2 = SnHCO3+ + log_k 14.9 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000Ox-2 = Sn(Ox)2-2 + log_k 12.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 -1.000H+ +1.000Cl- +1.000H2O = Sn(OH)Cl + log_k -3.1 #52VAN/RHO recalculated in 02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +3.000Ox-2 = Sn(Ox)3-4 + log_k 17.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Cit-3 = Sn(Cit)- + log_k 8.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000Cit-3 = Sn(Cit)2-4 + log_k 11.9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Nta-3 = Sn(Nta)- + log_k 13.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000H+ +1.000Edta-4 = Sn(H2Edta) + log_k 24.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000H+ +1.000Edta-4 = Sn(HEdta)- + log_k 23.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Edta-4 = Sn(Edta)-2 + log_k 24.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000CO3-2 = Sn(CO3)2-2 + log_k 17.85 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000CO3-2 = Sn(CO3) + log_k 9.72 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 -1.000H+ +1.000H2(PO4)- = SnHPO4 + log_k 2.29 #00CIA/MUL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 -2.000H+ +1.000H2(PO4)- = SnPO4- + log_k -1.56 #00CIA/MUL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +4.000Cl- = SnCl4-2 + log_k 3.33 #62HAI/ZOL in 99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000H+ +1.000SeO3-2 = Fe(HSeO3)+2 + log_k 12.35 #01SEB/POT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 -1.000H+ +1.000H2O = Fe(OH)+2 + log_k -2.19 #76BAE/MES in 98CHI + delta_h 43.514 kJ/mol # + # Enthalpy of formation: -291.316 kJ/mol + + ++1.000Fe+3 -2.000H+ +2.000H2O = Fe(OH)2+ + log_k -5.67 #76BAE/MES in 98CHI + delta_h 71.546 kJ/mol # + # Enthalpy of formation: -549.114 kJ/mol + + ++1.000Fe+3 -3.000H+ +3.000H2O = Fe(OH)3 + log_k -12.56 #91PEA/VER in 98CHI + delta_h 103.764 kJ/mol # + # Enthalpy of formation: -802.726 kJ/mol + + ++1.000Fe+3 -4.000H+ +4.000H2O = Fe(OH)4- + log_k -21.6 #76BAE/MES in 76CHI + delta_h 133.471 kJ/mol # + # Enthalpy of formation: -1058.849 kJ/mol + + ++1.000Sn+4 +4.000CO3-2 = Sn(CO3)4-4 + log_k 38.14 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +5.000CO3-2 = Sn(CO3)5-6 + log_k 44.47 #87BRO/WAN estimated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +2.000Cl- = SnCl2+2 + log_k 10.22 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +3.000Cl- = SnCl3+ + log_k 13.62 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +4.000Cl- = SnCl4 + log_k 14.85 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +5.000Cl- = SnCl5- + log_k 16.6 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 +6.000Cl- = SnCl6-2 + log_k 17.24 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Fe+3 -2.000H+ +2.000H2O = Fe2(OH)2+4 + log_k -2.95 #91PEA/BER in 98CHI + delta_h 56.484 kJ/mol # + # Enthalpy of formation: -613.175 kJ/mol + + ++1.000Fe+2 +1.000Cl- = FeCl+ + log_k 0.14 #91PEA/BER in 98CHI + delta_h -0.078 kJ/mol # + # Enthalpy of formation: -257.158 kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000H2(PO4)- = Fe(HPO4) + log_k -3.61 #USGS original + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000H2(PO4)- = Fe(H2PO4)+ + log_k 2.69 #USGS original + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000H+ +1.000Ox-2 = Th(HOx)+3 + log_k 11 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Ox-2 = Th(Ox)+2 + log_k 9.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000H+ +2.000Ox-2 = Th(HOx)2+2 + log_k 18.13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000Ox-2 = Th(Ox)2 + log_k 17.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +3.000Ox-2 = Th(Ox)3-2 + log_k 26.4 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +4.000Ox-2 = Th(Ox)4-4 + log_k 29.6 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +4.000H+ +4.000Ox-2 = Th(HOx)4 + log_k 24.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Th+4 -1.000H+ +1.000Ox-2 +1.000H2O = Th2(Ox)(OH)+5 + log_k 26.24 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Cit-3 = Th(Cit)+ + log_k 16.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000Cit-3 = Th(Cit)2-2 + log_k 25.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Nta-3 = Th(Nta)+ + log_k 17.15 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -1.000H+ +1.000Nta-3 +1.000H2O = Th(OH)(Nta) + log_k 25.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -2.000H+ +1.000Nta-3 +2.000H2O = Th(OH)2(Nta)- + log_k 35.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000H+ +1.000Edta-4 = Th(HEdta)+ + log_k 28.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Edta-4 = Th(Edta) + log_k 26.95 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -1.000H+ +1.000Edta-4 +1.000H2O = Th(OH)(Edta)- + log_k 19.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000Th+4 -12.000H+ +12.000H2O = Th4(OH)12+4 + log_k -26.6 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +3.000SO4-2 = Th(SO4)3-2 + log_k 10.75 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -1.000H+ +4.000CO3-2 +1.000H2O = Th(OH)(CO3)4-5 + log_k 21.6 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -2.000H+ +1.000CO3-2 +2.000H2O = Th(OH)2(CO3) + log_k 2.5 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -2.000H+ +2.000CO3-2 +2.000H2O = Th(OH)2(CO3)2-2 + log_k 8.8 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +1.000CO3-2 +4.000H2O = Th(OH)4(CO3)-2 + log_k -15.6 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -3.000H+ +1.000HIsa- +3.000H2O = Th(OH)3(HIsa) + log_k -5.65 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -3.000H+ +2.000HIsa- +3.000H2O = Th(OH)3(HIsa)2- + log_k -4.9 #09RAI/YUI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +1.000HIsa- +4.000H2O = Th(OH)4(HIsa)- + log_k -11.4 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +2.000HIsa- +4.000H2O = Th(OH)4(HIsa)2-2 + log_k -12.5 #09RAI/YUI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Th+4 -4.000H+ +2.000HIsa- +4.000H2O = CaTh(OH)4(HIsa)2 + log_k -3.6 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -3.000H+ +1.000HGlu- +3.000H2O = Th(OH)3(HGlu) + log_k -6.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +1.000HGlu- +4.000H2O = Th(OH)4(HGlu)- + log_k -11.5 #11COL/GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Th+4 -2.000H+ +2.000Edta-4 +2.000H2O = (Th(OH)(Edta))2-2 + log_k 43.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000Ca+2 +1.000Th+4 -8.000H+ +8.000H2O = Ca4Th(OH)8+4 + log_k -63.1 #08ALT/NEC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Th+4 -3.000H+ +3.000H2O = Th2(OH)3+5 + log_k -6.8 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++6.000Th+4 -14.000H+ +14.000H2O = Th6(OH)14+10 + log_k -36.8 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000NO3- = Th(NO3)2+2 + log_k 2.3 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000H+ +2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3 + log_k 9.7 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000H2(PO4)- = Th(H2PO4)+3 + log_k 5.59 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000H2(PO4)- = Th(H2PO4)2+2 + log_k 10.48 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000H+ +1.000H2(PO4)- = Th(H3PO4)+4 + log_k 4.03 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -1.000H+ +1.000H4(SiO4) = UO2SiO(OH)3+ + log_k -1.84 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 +2.000Cit-3 = (UO2)2(Cit)2-2 + log_k 21.3 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++11.000UO2+2 -12.000H+ +6.000CO3-2 +12.000H2O = (UO2)11(CO3)6(OH)12-2 + log_k 36.43 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -6.000H+ -6.000e- +1.000Br- +3.000H2O = UO2BrO3+ + log_k -145.54 #92GRE/FUG + delta_h 912.3 kJ/mol # + # Enthalpy of formation: -1085.6 kJ/mol + + ++1.000UO2+2 -6.000H+ -6.000e- +1.000Cl- +3.000H2O = UO2ClO3+ + log_k -145.74 #92GRE/FUG + delta_h 916.67 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1126.9 kJ/mol + + ++1.000UO2+2 +1.000Ox-2 = UO2(Ox) + log_k 7.13 #05HUM/AND + delta_h 25.36 kJ/mol # + # Enthalpy of formation: -1824.3 kJ/mol 05HUM/AND + + ++1.000UO2+2 +2.000Ox-2 = UO2(Ox)2-2 + log_k 11.65 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +3.000Ox-2 = UO2(Ox)3-4 + log_k 13.8 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000H+ +1.000Cit-3 = UO2(HCit) + log_k 11.36 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000Cit-3 = UO2(Cit)- + log_k 8.96 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000H+ +1.000Nta-3 = UO2(HNta) + log_k 9 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000Nta-3 = UO2(Nta)- + log_k 10.8 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000H+ +1.000Edta-4 = UO2(HEdta)- + log_k 19.61 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000Edta-4 = UO2(Edta)-2 + log_k 13.7 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 +1.000Edta-4 = (UO2)2(Edta) + log_k 20.6 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +3.000SO4-2 = UO2(SO4)3-4 + log_k 3.02 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +2.000SeO4-2 = UO2(SeO4)2-2 + log_k 3.1 #99DJO/PIZ recalculated in 05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -6.000H+ -6.000e- +1.000I- +3.000H2O = UO2IO3+ + log_k -109.56 #92GRE/FUG + delta_h 704.37 kJ/mol # + # Enthalpy of formation: -1228.9 kJ/mol + + ++1.000UO2+2 -12.000H+ -12.000e- +2.000I- +6.000H2O = UO2(IO3)2 + log_k -219.54 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000HIsa- = UO2(HIsa)+ + log_k 3.7 #04RAO/GAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +2.000HIsa- = UO2(HIsa)2 + log_k 6.6 #04RAO/GAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +3.000HIsa- = UO2(HIsa)3- + log_k 8.5 #04RAO/GAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -4.000H+ +1.000HIsa- +4.000H2O = UO2(OH)4(HIsa)-3 + log_k -28.1 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -1.000H+ +1.000H2O = Fe(OH)+ + log_k -9.5 #76BAE/MES in 99CHIa + delta_h 55.304 kJ/mol # + # Enthalpy of formation: -320.526 kJ/mol + + ++1.000Fe+2 +1.000SeO4-2 = Fe(SeO4) + log_k 2.71 #01SEB/POT + delta_h -12.601 kJ/mol # + # Enthalpy of formation: -706.101 kJ/mol + + ++1.000Mn+2 +1.000H+ +1.000CO3-2 = Mn(HCO3)+ + log_k 11.61 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000SO4-2 = Mn(SO4) + log_k 2.25 #95CHI + delta_h 14.1 kJ/mol # + # Enthalpy of formation: -1115.99 kJ/mol + + ++1.000Mn+2 +1.000Cl- = MnCl+ + log_k 0.3 # + delta_h 18.466 kJ/mol # + # Enthalpy of formation: -369.364 kJ/mol + + ++1.000Mn+2 +2.000Cl- = MnCl2 + log_k 0.25 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +3.000Cl- = MnCl3- + log_k -0.31 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000I- = MnI+ + log_k 0.23 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000NH3 = Mn(NH3)+2 + log_k 0.7 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +2.000NH3 = Mn(NH3)2+2 + log_k 1.2 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -1.000H+ +1.000H2(PO4)- = Mn(HPO4) + log_k -3.26 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000Pyrophos-4 = Mn(Pyrophos)-2 + log_k 6 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000S2O3-2 = Mn(S2O3) + log_k 1.9 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000NO3- = PuO2NO3+ + log_k 0.3 #In analogy to U + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000Ox-2 = PuO2(Ox) + log_k 7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +2.000Ox-2 = PuO2(Ox)2-2 + log_k 10.5 #73POR/PAO in 96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000Nta-3 = PuO2(Nta)- + log_k 11 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+ -1.000H+ +1.000H2O = PuO2OH + log_k -11.3 #01LEM/FUG + delta_h 71.826 kJ/mol # + # Enthalpy of formation: -1124.131 kJ/mol + + ++1.000PuO2+ +1.000CO3-2 = PuO2CO3- + log_k 5.12 #01LEM/FUG + delta_h 44.874 kJ/mol # + # Enthalpy of formation: -1540.483 kJ/mol + + ++1.000PuO2+ +1.000Nta-3 = PuO2(Nta)-2 + log_k 7.5 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+ +4.000H+ +1.000e- -2.000H2O = Pu+4 + log_k 17.45 # + delta_h -201.428 kJ/mol # + # Enthalpy of formation: -539.895 kJ/mol 01LEM/FUG + + ++1.000Pu+4 +1.000Ox-2 = Pu(Ox)+2 + log_k 11.4 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +2.000Ox-2 = Pu(Ox)2 + log_k 20.6 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +3.000Ox-2 = Pu(Ox)3-2 + log_k 26.5 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +4.000Ox-2 = Pu(Ox)4-4 + log_k 28.3 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000Nta-3 = Pu(Nta)+ + log_k 21 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000Edta-4 = Pu(Edta) + log_k 31.8 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -2.000H+ +2.000CO3-2 +2.000H2O = Pu(CO3)2(OH)2-2 + log_k 16.76 #99RAI/HES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000H+ +1.000H2(PO4)- = PuH3PO4+4 + log_k 4.54 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -3.000H+ +1.000HIsa- +3.000H2O = Pu(OH)3(HIsa) + log_k 4.75 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -3.000H+ +2.000HIsa- +3.000H2O = Pu(OH)3(HIsa)2- + log_k 6.86 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -4.000H+ +1.000HIsa- +4.000H2O = Pu(OH)4(HIsa)- + log_k -3.6 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -4.000H+ +2.000HIsa- +4.000H2O = Pu(OH)4(HIsa)2-2 + log_k 0.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -3.000H+ +1.000HGlu- +3.000H2O = Pu(OH)3(HGlu) + log_k 4.75 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -4.000H+ +1.000HGlu- +4.000H2O = Pu(OH)4(HGlu)- + log_k -2.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 -2.000H+ +1.000H2(PO4)- = PuPO4 + log_k -7.92 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 -4.000H+ +2.000H2(PO4)- = Pu(PO4)2-3 + log_k -19.73 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000H2(PO4)- = Pu(H2PO4)+2 + log_k 2.2 #10RAI/MOO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000Nta-3 = Pu(Nta) + log_k 13.1 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000H+ +1.000Edta-4 = Pu(HEdta) + log_k 22.02 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000Edta-4 = Pu(Edta)- + log_k 20.18 #05HUM/AND + delta_h -8.7 kJ/mol # + # Enthalpy of formation: -2305.29 kJ/mol + + ++1.000Mn+2 +1.000Scn- = Mn(Scn)+ + log_k 1.4 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000IO3- = Mn(IO3)+ + log_k 0.84 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +2.000IO3- = Mn(IO3)2 + log_k 0.13 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000SeO4-2 = Mn(SeO4) + log_k 2.43 #05OLI/NOL + delta_h -1.282 kJ/mol # + # Enthalpy of formation: -825.582 kJ/mol + + ++1.000Mn+2 -1.000H+ +1.000H2O = Mn(OH)+ + log_k -10.59 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -3.000H+ +3.000H2O = Mn(OH)3- + log_k -34.8 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -2.000H+ +2.000H2O = U(OH)2+2 + log_k -1.1 #01NEC/KIM + delta_h 59.974 kJ/mol # + # Enthalpy of formation: -1102.886 kJ/mol + + ++1.000U+4 -3.000H+ +3.000H2O = U(OH)3+ + log_k -4.7 #01NEC/KIM + delta_h 82.944 kJ/mol # + # Enthalpy of formation: -1365.746 kJ/mol + + ++1.000U+4 +1.000Nta-3 = U(Nta)+ + log_k 20 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000Edta-4 = U(Edta) + log_k 29.5 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -1.000H+ +1.000Edta-4 +1.000H2O = U(OH)(Edta)- + log_k 24.6 #63ERM/KRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -3.000H+ +1.000HIsa- +3.000H2O = U(OH)3(HIsa) + log_k 0.29 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -3.000H+ +2.000HIsa- +3.000H2O = U(OH)3(HIsa)2- + log_k 2.4 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -4.000H+ +1.000HIsa- +4.000H2O = U(OH)4(HIsa)- + log_k -6.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -4.000H+ +2.000HIsa- +4.000H2O = U(OH)4(HIsa)2-2 + log_k -5.1 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -3.000H+ +1.000HGlu- +3.000H2O = U(OH)3(HGlu) + log_k 0.29 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -4.000H+ +1.000HGlu- +4.000H2O = U(OH)4(HGlu)- + log_k -5.94 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 -2.000H+ +1.000Edta-4 +2.000H2O = U(OH)2(Edta)-2 + log_k 16.5 #63ERM/KRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000U+4 -2.000H+ +2.000Edta-4 +2.000H2O = (U(OH)(Edta))2-2 + log_k 51.7 #63ERM/KRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 -2.000H+ +1.000H2(PO4)- = NpPO4 + log_k -7.83 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 -4.000H+ +2.000H2(PO4)- = Np(PO4)2-3 + log_k -19.57 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 -1.000H+ +1.000H2(PO4)- = NpHPO4+ + log_k -1.78 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 +1.000Nta-3 = Np(Nta) + log_k 13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 +1.000Edta-4 = Np(Edta)- + log_k 19.9 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 -2.000H+ +2.000H2(PO4)- = Np(HPO4)2- + log_k -5.38 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -2.000H+ +2.000H2O = Np(OH)2+2 + log_k 0.35 #03GUI/FAN + delta_h 54.53 kJ/mol # + # Enthalpy of formation: -1073.152 kJ/mol + + ++1.000Np+4 -3.000H+ +3.000H2O = Np(OH)3+ + log_k -2.8 #01NEC/KIM, 99NEC + delta_h 74.932 kJ/mol # + # Enthalpy of formation: -1338.58 kJ/mol + + ++1.000Np+4 -4.000H+ +1.000CO3-2 +4.000H2O = Np(OH)4(CO3)-2 + log_k -6.83 #93ERI/NDA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -2.000H+ +2.000CO3-2 +2.000H2O = Np(OH)2(CO3)2-2 + log_k 15.17 #99RAI/HES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000Br- = NpBr+3 + log_k 1.55 #Estimated by correlation with An(IV) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000Ox-2 = Np(Ox)+2 + log_k 12.4 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000Nta-3 = Np(Nta)+ + log_k 20.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +2.000Nta-3 = Np(Nta)2-2 + log_k 36.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000Edta-4 = Np(Edta) + log_k 31.2 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -4.000H+ +1.000HIsa- +4.000H2O = Np(OH)4(HIsa)- + log_k -4.06 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -4.000H+ +2.000HIsa- +4.000H2O = Np(OH)4(HIsa)2-2 + log_k -2.2 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -3.000H+ +1.000HIsa- +3.000H2O = Np(OH)3(HIsa) + log_k 3.27 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -3.000H+ +2.000HIsa- +3.000H2O = Np(OH)3(HIsa)2- + log_k 5.38 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -3.000H+ +1.000HGlu- +3.000H2O = Np(OH)3(HGlu) + log_k 3.27 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -4.000H+ +1.000HGlu- +4.000H2O = Np(OH)4(HGlu)- + log_k -3.7 #06GAO/MON + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ -2.000H+ +2.000H2O = NpO2(OH)2- + log_k -23.6 #01LEM/FUG + delta_h 118.61 kJ/mol # + # Enthalpy of formation: -1431.23 kJ/mol + + ++1.000NpO2+ -1.000H+ +2.000CO3-2 +1.000H2O = NpO2(CO3)2OH-4 + log_k -5.31 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000Ox-2 = NpO2(Ox)- + log_k 3.9 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +2.000Ox-2 = NpO2(Ox)2-3 + log_k 5.8 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000Cit-3 = NpO2(Cit)-2 + log_k 3.68 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000H+ +1.000Nta-3 = NpO2(HNta)- + log_k 11.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000Nta-3 = NpO2(Nta)-2 + log_k 7.46 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ -1.000H+ +1.000Nta-3 +1.000H2O = NpO2(OH)(Nta)-3 + log_k -4.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000H+ +1.000Edta-4 = NpO2(HEdta)-2 + log_k 17.06 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +1.000Edta-4 = NpO2(Edta)-3 + log_k 9.23 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +4.000H+ +1.000e- -2.000H2O = Np+4 + log_k 10.21 # + delta_h -149.501 kJ/mol # + # Enthalpy of formation: -556.022 kJ/mol 01LEM/FUG + + ++1.000NpO2+ -1.000H+ +1.000H2(PO4)- = NpO2HPO4- + log_k -4.26 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+ +2.000H+ +1.000Edta-4 = NpO2(H2Edta)- + log_k 22.51 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000NpO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (NpO2)2CO3(OH)3- + log_k -2.87 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000NpO2+2 -2.000H+ +2.000H2O = (NpO2)2(OH)2+2 + log_k -6.27 #01LEM/FUG + delta_h 44.996 kJ/mol # + # Enthalpy of formation: -2248.13 kJ/mol + + ++1.000NpO2+2 -2.000H+ +2.000H2(PO4)- = NpO2(HPO4)2-2 + log_k -4.92 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +1.000Nta-3 = NpO2(Nta)- + log_k 11 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +1.000H2(PO4)- = NpO2H2PO4+ + log_k 3.32 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000NpO2+2 -5.000H+ +5.000H2O = (NpO2)3(OH)5+ + log_k -17.12 #01LEM/FUG + delta_h 110.667 kJ/mol # + # Enthalpy of formation: -3900.682 kJ/mol + + ++1.000TcO(OH)2 +1.000H+ +1.000Nta-3 -1.000H2O = TcO(OH)(Nta)-2 + log_k 13.3 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +2.000H+ +1.000CO3-2 -1.000H2O = Tc(OH)2CO3 + log_k 19.26 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +1.000H+ +1.000CO3-2 = Tc(OH)3CO3- + log_k 10.96 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +2.000H+ -2.000H2O = TcO+2 + log_k 2.58 #97NGU/LAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +1.000H+ +2.000Nta-3 -1.000H2O = TcO(OH)(Nta)2-5 + log_k 11.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +1.000H+ +1.000Edta-4 -1.000H2O = TcO(OH)(Edta)-3 + log_k 19 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 -4.000H+ -3.000e- +1.000H2O = TcO4- + log_k -29.43 # + delta_h 305.75 kJ/mol # + # Enthalpy of formation: -729.4 kJ/mol 99RAR/RAN + + ++1.000Eu+3 +3.000CO3-2 = Eu(CO3)3-3 + log_k 14.8 #05VER/VIT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000e- = Eu+2 + log_k -5.97 # + delta_h 77.729 kJ/mol # + # Enthalpy of formation: -527.602 kJ/mol 92JOH/OEL + + ++1.000Eu+3 -1.000H+ +1.000H4(SiO4) = EuSiO(OH)3+2 + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000NO3- = Eu(NO3)+2 + log_k 0.8 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +3.000F- = EuF3 + log_k 10.6 #95SPA/BRU + delta_h -8.343 kJ/mol # + # Enthalpy of formation: -1619.724 kJ/mol + + ++1.000Ba+2 +1.000CO3-2 = Ba(CO3) + log_k 2.71 #86BUS/PLU + delta_h 14.841 kJ/mol #86BUS/PLU + # Enthalpy of formation: -1195.189 kJ/mol + + ++1.000Ba+2 +1.000SO4-2 = Ba(SO4) + log_k 2.7 #76SMI/MAR + delta_h 7.367 kJ/mol # + # Enthalpy of formation: -1436.773 kJ/mol + + ++1.000Sm+3 +3.000CO3-2 = Sm(CO3)3-3 + log_k 14.8 #05VER/VIT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2 + log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 +2.000F- = SmF2+ + log_k 6.43 #Original data 99SCH/BYR and 04LUO/BYR + delta_h 18.85 kJ/mol # + # Enthalpy of formation: -1343.049 kJ/mol + + +-2.000H+ -2.000e- +1.000I- +1.000H2O = IO- + log_k -44 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Na+ +1.000H+ +1.000CO3-2 = Na(HCO3) + log_k 10.08 #90NOR/PLU + delta_h -26.127 kJ/mol # + # Enthalpy of formation: -941.697 kJ/mol + + ++1.000H+ +1.000Cit-3 = H(Cit)-2 + log_k 6.36 #05HUM/AND + delta_h 3.3 kJ/mol # + # Enthalpy of formation: -1516.62 kJ/mol + + ++1.000Na+ +1.000F- = NaF + log_k -0.45 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel + delta_h -12.552 kJ/mol # + # Enthalpy of formation: -588.242 kJ/mol + + ++1.000Na+ -1.000H+ +1.000H2(PO4)- = Na(HPO4)- + log_k -6.34 #97MAR/SMI + delta_h 34.936 kJ/mol #97MAR/SMI + # Enthalpy of formation: -1508.004 kJ/mol + + ++2.000H+ +1.000Cit-3 = H2(Cit)- + log_k 11.14 #05HUM/AND + delta_h 0.9 kJ/mol # + # Enthalpy of formation: -1519.02 kJ/mol + + ++2.000H+ +2.000e- = H2 + log_k -3.08 # + delta_h -4.2 kJ/mol # + # Enthalpy of formation: -4.2 kJ/mol 82WAG/EVA + + ++3.000H+ +1.000Cit-3 = H3(Cit) + log_k 14.27 #05HUM/AND + delta_h -3.6 kJ/mol # + # Enthalpy of formation: -1523.52 kJ/mol + + ++1.000Eu+3 -4.000H+ +4.000H2O = Eu(OH)4- + log_k -40.7 #07NEC/ALT + delta_h 296.791 kJ/mol # + # Enthalpy of formation: -1451.86 kJ/mol + + ++1.000H+ +1.000Ox-2 = H(Ox)- + log_k 4.25 #05HUM/AND + delta_h 7.3 kJ/mol # + # Enthalpy of formation: -823.36 kJ/mol + + ++2.000H+ +1.000Ox-2 = H2(Ox) + log_k 5.65 #05HUM/AND + delta_h 10.6 kJ/mol #05HUM/AND + # Enthalpy of formation: -820.06 kJ/mol + + ++1.000H+ +1.000Nta-3 = H(Nta)-2 + log_k 10.28 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Nta-3 = H2(Nta)- + log_k 13.2 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Nta-3 = H3(Nta) + log_k 15.33 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000H+ +1.000Nta-3 = H4(Nta)+ + log_k 16.13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Edta-4 = H(Edta)-3 + log_k 11.24 #05HUM/AND + delta_h -19.8 kJ/mol # + # Enthalpy of formation: -1724.6 kJ/mol + + ++2.000H+ +1.000Edta-4 = H2(Edta)-2 + log_k 18.04 #05HUM/AND + delta_h -35 kJ/mol # + # Enthalpy of formation: -1739.8 kJ/mol + + ++3.000H+ +1.000Edta-4 = H3(Edta)- + log_k 21.19 #05HUM/AND + delta_h -27.9 kJ/mol # + # Enthalpy of formation: -1732.7 kJ/mol + + ++4.000H+ +1.000Edta-4 = H4(Edta) + log_k 23.42 #05HUM/AND + delta_h -26 kJ/mol # + # Enthalpy of formation: -1730.8 kJ/mol + + ++5.000H+ +1.000Edta-4 = H5(Edta)+ + log_k 24.72 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++6.000H+ +1.000Edta-4 = H6(Edta)+2 + log_k 24.22 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000HIsa- = H2Isa + log_k 4 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000HGlu- = H2Glu + log_k 3.9 #98ZUB/CAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Cl- = HCl + log_k -0.71 #97TAG/ZOT + delta_h -12.298 kJ/mol # + # Enthalpy of formation: -179.378 kJ/mol + + ++2.000H+ +2.000e- +0.500O2 = H2O + log_k 42.99 # + delta_h -279.763 kJ/mol # + # Enthalpy of formation: -285.83 kJ/mol 89COX/WAG + + ++1.000Ba+2 +1.000NO3- = Ba(NO3)+ + log_k -0.31 # + delta_h 6.819 kJ/mol # + # Enthalpy of formation: -734.831 kJ/mol + + ++1.000Ba+2 -1.000H+ +1.000H2O = Ba(OH)+ + log_k -13.47 #76BAE/MES + delta_h 87.395 kJ/mol # + # Enthalpy of formation: -733.235 kJ/mol + + ++1.000Cd+2 +1.000CO3-2 = Cd(CO3) + log_k 4.7 #91RAI/FEL + delta_h 4.299 kJ/mol # + # Enthalpy of formation: -746.851 kJ/mol + + ++1.000Cd+2 +1.000SO4-2 = Cd(SO4) + log_k 2.37 #97MAR/SMI + delta_h 8.7 kJ/mol #97MAR/SMI + # Enthalpy of formation: -976.56 kJ/mol + + ++1.000Cd+2 +2.000SO4-2 = Cd(SO4)2-2 + log_k 3.44 #76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000Cl- = CdCl+ + log_k 1.97 #76BAE/MES + delta_h -5.52 kJ/mol # + # Enthalpy of formation: -248.52 kJ/mol + + ++1.000Cd+2 +2.000Cl- = CdCl2 + log_k 2.59 #76BAE/MES + delta_h -14.068 kJ/mol # + # Enthalpy of formation: -424.148 kJ/mol + + ++1.000Cd+2 +3.000Cl- = CdCl3- + log_k 2.4 #76BAE/MES + delta_h -25.804 kJ/mol # + # Enthalpy of formation: -602.964 kJ/mol + + ++1.000Cd+2 +4.000Cl- = CdCl4-2 + log_k 1.47 #76BAE/MES + delta_h -44.765 kJ/mol # + # Enthalpy of formation: -789.005 kJ/mol + + ++1.000Cd+2 +1.000Br- = CdBr+ + log_k 2.16 # + delta_h -7.959 kJ/mol # + # Enthalpy of formation: -205.289 kJ/mol + + ++1.000Cd+2 +2.000Br- = CdBr2 + log_k 2.92 # + delta_h -15.742 kJ/mol # + # Enthalpy of formation: -334.482 kJ/mol + + ++1.000Cd+2 +3.000Br- = CdBr3- + log_k 3.19 # + delta_h -28.845 kJ/mol # + # Enthalpy of formation: -468.995 kJ/mol + + ++1.000Cd+2 +1.000I- = CdI+ + log_k 2.09 # + delta_h -8.739 kJ/mol # + # Enthalpy of formation: -141.439 kJ/mol + + ++1.000Cd+2 +2.000I- = CdI2 + log_k 3.52 # + delta_h -18.988 kJ/mol # + # Enthalpy of formation: -208.468 kJ/mol + + ++1.000Cd+2 +3.000I- = CdI3- + log_k 4.64 # + delta_h -38.647 kJ/mol # + # Enthalpy of formation: -284.907 kJ/mol + + ++1.000Cd+2 +4.000I- = CdI4-2 + log_k 5.48 # + delta_h -75.609 kJ/mol # + # Enthalpy of formation: -378.649 kJ/mol + + ++1.000Pd+2 +3.000Br- = PdBr3- + log_k 13.75 #72ELD + delta_h -92.385 kJ/mol # + # Enthalpy of formation: -266.731 kJ/mol + + ++1.000Pd+2 +4.000Br- = PdBr4-2 + log_k 15.11 #72ELD + delta_h -126.683 kJ/mol # + # Enthalpy of formation: -422.439 kJ/mol + + ++1.000Pd+2 +3.000NH3 = Pd(NH3)3+2 + log_k 26 #68RAS/JOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +4.000NH3 = Pd(NH3)4+2 + log_k 32.8 #68RAS/JOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Pd+2 +3.000Cl- +1.000H2O = PdCl3(OH)-2 + log_k 2.31 #00BYR/YAO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000F- = SnF2 + log_k 7.74 #99LOT/OCH + delta_h -3.405 kJ/mol # + # Enthalpy of formation: -683.004 kJ/mol + + ++1.000Sn+2 +3.000F- = SnF3- + log_k 9.61 #99LOT/OCH + delta_h 6.309 kJ/mol # + # Enthalpy of formation: -1008.64 kJ/mol + + ++1.000Sn+2 +1.000Br- = SnBr+ + log_k 1.07 #01SEB/POT2 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000Br- = SnBr2 + log_k 1.88 #01SEB/POT2 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +3.000Br- = SnBr3- + log_k 1.5 #01SEB/POT2 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000I- = SnI+ + log_k 1.74 #68HAI/JOH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 -1.000H+ +1.000H2O = Sn(OH)+ + log_k -3.8 #02HUM/BER + delta_h 20.153 kJ/mol # + # Enthalpy of formation: -274.577 kJ/mol + + ++1.000Sn+2 -2.000H+ +2.000H2O = Sn(OH)2 + log_k -7.7 #02HUM/BER + delta_h 40.876 kJ/mol # + # Enthalpy of formation: -539.684 kJ/mol + + ++1.000Sn+2 -3.000H+ +3.000H2O = Sn(OH)3- + log_k -17.5 #02HUM/BER + delta_h 95.277 kJ/mol # + # Enthalpy of formation: -771.113 kJ/mol + + ++3.000Sn+2 -4.000H+ +4.000H2O = Sn3(OH)4+2 + log_k -5.6 #02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 -4.000H+ +4.000H2O = Sn(OH)4 + log_k -0.49 # + delta_h -3.35 kJ/mol # + # Enthalpy of formation: -1116.169 kJ/mol + + ++1.000Sn+4 +1.000Cl- = SnCl+3 + log_k 5.86 #78FAT/ROU recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000H+ +1.000CO3-2 = Cd(HCO3)+ + log_k 11.83 #93STI/PAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +2.000CO3-2 = Cd(CO3)2-2 + log_k 6.5 #91RAI/FEL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000H2(PO4)- = Cd(H2PO4)+ + log_k 1.8 #01AYA/MAD + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +2.000H4(SiO4) -1.000H2O = Si2O3(OH)4-2 + log_k -19 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +2.000H4(SiO4) -1.000H2O = Si2O2(OH)5- + log_k -8.1 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +3.000H4(SiO4) -3.000H2O = Si3O6(OH)3-3 + log_k -28.6 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +3.000H4(SiO4) -2.000H2O = Si3O5(OH)5-3 + log_k -27.5 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +4.000H4(SiO4) -4.000H2O = Si4O8(OH)4-4 + log_k -36.3 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +4.000H4(SiO4) -4.000H2O = Si4O7(OH)5-3 + log_k -25.5 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000H4(SiO4) = H2(SiO4)-2 + log_k -23.14 #92GRE/FUG + delta_h 75 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1386.194 kJ/mol + + ++1.000H+ +1.000SO4-2 = H(SO4)- + log_k 1.98 # + delta_h 22.44 kJ/mol # + # Enthalpy of formation: -886.9 kJ/mol + + ++1.000H+ +1.000NH3 = NH4+ + log_k 9.23 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -133.26 kJ/mol 92GRE/FUG + + +-1.000H+ +1.000H2(PO4)- = HPO4-2 + log_k -7.21 # + delta_h 3.6 kJ/mol # + # Enthalpy of formation: -1299 kJ/mol 89COX/WAG + + ++1.000Pd+2 +2.000Br- = PdBr2 + log_k 10.06 #72ELD + delta_h -57.708 kJ/mol # + # Enthalpy of formation: -110.645 kJ/mol + + ++1.000Pd+2 +1.000CO3-2 = Pd(CO3) + log_k 6.83 #87BRO/WAN + delta_h -8.829 kJ/mol # + # Enthalpy of formation: -494.175 kJ/mol + + ++1.000Cd+2 +1.000NH3 = Cd(NH3)+2 + log_k 2.52 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +2.000CO3-2 = Pd(CO3)2-2 + log_k 12.53 #87BRO/WAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +2.000NH3 = Cd(NH3)2+2 + log_k 4.87 # + delta_h -27.965 kJ/mol # + # Enthalpy of formation: -266.225 kJ/mol + + ++1.000Cd+2 +3.000NH3 = Cd(NH3)3+2 + log_k 5.93 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +4.000NH3 = Cd(NH3)4+2 + log_k 7.3 # + delta_h -49.714 kJ/mol # + # Enthalpy of formation: -450.314 kJ/mol + + ++1.000Cd+2 +1.000Pyrophos-4 = Cd(Pyrophos)-2 + log_k 8.7 #92CLE/JOH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +1.000Cn- = Cd(Cn)+ + log_k 5.3 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +2.000Cn- = Cd(Cn)2 + log_k 10.34 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +3.000Cn- = Cd(Cn)3- + log_k 14.81 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 +4.000Cn- = Cd(Cn)4-2 + log_k 18.25 # + delta_h -98.48 kJ/mol # + # Enthalpy of formation: 428.096 kJ/mol + + ++1.000Am+3 +1.000e- = Am+2 + log_k -38.88 #95SIL/BID + delta_h 262.076 kJ/mol # + # Enthalpy of formation: -354.624 kJ/mol + + ++1.000Am+3 -1.000e- +5.000CO3-2 = Am(CO3)5-6 + log_k -5.1 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Am+3 +1.000H4(SiO4) = AmOSi(OH)3+2 + log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Am+3 +1.000H2(PO4)- = AmPO4 + log_k -7.76 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Am+3 +2.000H2(PO4)- = Am(PO4)2-3 + log_k -19.43 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Am+3 +1.000H2(PO4)- = Am(HPO4)+ + log_k -1.74 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Am+3 +2.000H2(PO4)- = Am(HPO4)2- + log_k -5.31 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +3.000F- = AmF3 + log_k 10.82 #69AZI/LYL + delta_h -12.119 kJ/mol # + # Enthalpy of formation: -1634.869 kJ/mol + + +-3.000H+ +1.000Am+3 +1.000HIsa- +3.000H2O = Am(OH)3(HIsa)- + log_k -21.5 #05TIT/WIE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +1.000Am+3 +1.000HGlu- +3.000H2O = Am(OH)3(HGlu)- + log_k -19.7 #05TIT/WIE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000Ox-2 = Am(Ox)+ + log_k 6.51 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +2.000Ox-2 = Am(Ox)2- + log_k 10.71 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +3.000Ox-2 = Am(Ox)3-3 + log_k 13 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Am+3 +1.000Cit-3 = Am(HCit)+ + log_k 12.86 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000Cit-3 = Am(Cit) + log_k 8.55 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Am+3 +2.000Cit-3 = Am(HCit)2- + log_k 23.52 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +2.000Cit-3 = Am(Cit)2-3 + log_k 13.9 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000Nta-3 = Am(Nta) + log_k 13 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +2.000Nta-3 = Am(Nta)2-3 + log_k 22 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Am+3 +1.000Edta-4 = Am(HEdta) + log_k 21.84 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000Edta-4 = Am(Edta)- + log_k 19.67 #05HUM/AND + delta_h -10.6 kJ/mol # + # Enthalpy of formation: -2332.1 kJ/mol + + ++1.000H+ +1.000Am+3 +1.000CO3-2 = Am(HCO3)+2 + log_k 13.43 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Am+3 +4.000H2O = Am(OH)4- + log_k -40.7 #07NEC/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Ra+2 +1.000CO3-2 = Ra(HCO3)+ + log_k 10.92 #01ILE/TWE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ra+2 +2.000Cl- = RaCl2 + log_k -0.1 # + delta_h 0.496 kJ/mol # + # Enthalpy of formation: -861.689 kJ/mol + + ++1.000Cd+2 +1.000NO3- = Cd(NO3)+ + log_k 0.46 #74FED/ROB in 82HÖG + delta_h -21.757 kJ/mol #74NAU/RYZ in 91BAL/NOR + # Enthalpy of formation: -304.527 kJ/mol + + ++1.000Cd+2 +2.000NO3- = Cd(NO3)2 + log_k 0.17 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cd+2 -1.000H+ +1.000H2O = Cd(OH)+ + log_k -10.08 #81BAE/MES + delta_h 54.81 kJ/mol #81BAE/MES + # Enthalpy of formation: -306.94 kJ/mol + + ++1.000Cd+2 -2.000H+ +2.000H2O = Cd(OH)2 + log_k -20.9 #91RAI/FEL + delta_h 114.9 kJ/mol # + # Enthalpy of formation: -532.68 kJ/mol + + ++1.000Cd+2 -3.000H+ +3.000H2O = Cd(OH)3- + log_k -33.3 #81BAE/MES + delta_h 156.416 kJ/mol # + # Enthalpy of formation: -776.994 kJ/mol + + ++1.000Cd+2 -4.000H+ +4.000H2O = Cd(OH)4-2 + log_k -47.48 #91RAI/FEL + delta_h 229.571 kJ/mol # + # Enthalpy of formation: -989.669 kJ/mol + + ++4.000Cd+2 -4.000H+ +4.000H2O = Cd4(OH)4+4 + log_k -32.07 # + delta_h 172.135 kJ/mol # + # Enthalpy of formation: -1274.865 kJ/mol 99YUN/GLU + + ++1.000Fe+3 +2.000SO4-2 = Fe(SO4)2- + log_k 5.4 #91PEA/BER in 98CHI + delta_h 19.248 kJ/mol # + # Enthalpy of formation: -1848.432 kJ/mol + + ++3.000Fe+3 -4.000H+ +4.000H2O = Fe3(OH)4+5 + log_k -6.3 #76BAE/MES in 98CHI + delta_h 59.831 kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000SeO3-2 = Fe(SeO3)+ + log_k 11.15 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Ho+3 +1.000H2O = Ho(OH)+2 + log_k -7.9 #95SPA/BRU + delta_h 79.9 kJ/mol # + # Enthalpy of formation: -912.972 kJ/mol + + +-2.000H+ +1.000Ho+3 +2.000H2O = Ho(OH)2+ + log_k -15.7 #07NEC/ALT + delta_h 143.846 kJ/mol # + # Enthalpy of formation: -1134.856 kJ/mol + + +-3.000H+ +1.000Ho+3 +3.000H2O = Ho(OH)3 + log_k -26.2 #07NEC/ALT + delta_h 226.067 kJ/mol # + # Enthalpy of formation: -1338.465 kJ/mol + + +-4.000H+ +1.000Ho+3 +4.000H2O = Ho(OH)4- + log_k -40.7 #07NEC/ALT + delta_h 295.822 kJ/mol # + # Enthalpy of formation: -1554.54 kJ/mol + + ++1.000Ho+3 +3.000CO3-2 = Ho(CO3)3-3 + log_k 14.8 #05VER/VIT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Ho+3 +1.000H4(SiO4) = HoSiO(OH)3+2 + log_k -2.62 #Original data from 07THA/SIN and 96JEN/CHO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ho+3 +2.000F- = HoF2+ + log_k 6.52 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.11 kJ/mol #04LUO/MIL + # Enthalpy of formation: -1356.632 kJ/mol + + ++1.000Zn+2 +1.000SeO4-2 = Zn(SeO4) + log_k 2.16 #05OLI/NOL + delta_h 4.6 kJ/mol #05OLI/NOL + # Enthalpy of formation: -752.29 kJ/mol + + ++1.000Ni+2 +1.000CO3-2 = Ni(CO3) + log_k 4.2 #03BAE/BRA in 05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000CO3-2 = Ni(CO3)2-2 + log_k 6.2 #03BAE/BRA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000H+ +1.000CO3-2 = Ni(HCO3)+ + log_k 11.73 #03BAE/BRA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000SO4-2 = Ni(SO4) + log_k 2.35 #05GAM/BUG + delta_h 5.66 kJ/mol #05GAM/BUG + # Enthalpy of formation: -958.692 kJ/mol + + ++1.000Ni+2 +2.000SO4-2 = Ni(SO4)2-2 + log_k 3.01 #89BAE/McK + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000F- = NiF+ + log_k 1.43 #05GAM/BUG + delta_h 9.5 kJ/mol #05GAM/BUG + # Enthalpy of formation: -380.862 kJ/mol + + ++1.000Ni+2 -1.000H+ +1.000H2(PO4)- = Ni(HPO4) + log_k -4.16 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000AmO2+ +1.000H2O = AmO2OH + log_k -11.3 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000AmO2+ +2.000H2O = AmO2(OH)2- + log_k -23.6 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000AmO2+ +1.000CO3-2 = AmO2(CO3)- + log_k 5.1 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000AmO2+ +2.000CO3-2 = AmO2(CO3)2-3 + log_k 6.7 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000AmO2+ +3.000CO3-2 = AmO2(CO3)3-5 + log_k 5.1 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 -2.000H+ +2.000H2O = Fe(OH)2 + log_k -20.6 #76BAE/MES in 99CHIa + delta_h 119.662 kJ/mol # + # Enthalpy of formation: -541.998 kJ/mol + + ++1.000Fe+2 -3.000H+ +3.000H2O = Fe(OH)3- + log_k -31.9 #76BAE/MES in 99CHIa + delta_h 138.072 kJ/mol # + # Enthalpy of formation: -809.418 kJ/mol + + ++1.000Fe+2 +1.000H+ +1.000SO4-2 = Fe(HSO4)+ + log_k 3.07 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000CO3-2 = Fe(CO3) + log_k 5.69 #99CHIb + delta_h -5.764 kJ/mol # + # Enthalpy of formation: -770.994 kJ/mol + + ++1.000Fe+2 +1.000F- = FeF+ + log_k 1 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+2 +1.000SO4-2 = Fe(SO4) + log_k 2.2 #91PEA/BER in 98CHI + delta_h 13.514 kJ/mol # + # Enthalpy of formation: -985.826 kJ/mol + + ++3.000H+ +1.000Nb(OH)6- +1.000Ox-2 -4.000H2O = NbO2(HOx) + log_k 13.7 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Nb(OH)6- -3.000H2O = Nb(OH)3+2 + log_k 7.5 #97PEI/NGU + delta_h -10.23 kJ/mol #97PEI/NGU + # Enthalpy of formation: -1078.405 kJ/mol + + ++4.000H+ +1.000Nb(OH)6- +2.000Ox-2 -4.000H2O = NbO2(HOx)2- + log_k 20.96 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Nb(OH)6- +1.000Ox-2 -4.000H2O = NbO2(Ox)- + log_k 10.94 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++5.000H+ +1.000Nb(OH)6- +1.000Cit-3 -4.000H2O = NbO2(H3Cit)+ + log_k 25.64 #96AKR/BOU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000NO3- = Ni(NO3)+ + log_k 0.5 #05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +2.000NO3- = Ni(NO3)2 + log_k -0.6 #76SMI/MAR in 89BAE/McK + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 +1.000SeO4-2 = Ni(SeO4) + log_k 2.67 #05OLI/NOL + delta_h -0.675 kJ/mol # + # Enthalpy of formation: -659.187 kJ/mol + + ++1.000Ni+2 -1.000H+ +1.000H2O = Ni(OH)+ + log_k -9.54 #05GAM/BUG + delta_h 53.8 kJ/mol #05GAM/BUG + # Enthalpy of formation: -287.042 kJ/mol + + ++1.000Ni+2 -2.000H+ +2.000H2O = Ni(OH)2 + log_k -18 #49GAY/GAR reevaluated in 05GAM/BUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -3.000H+ +3.000H2O = Ni(OH)3- + log_k -29.38 #49GAY/GAR reevaluated in 05GAM/BUG + delta_h 121.2 kJ/mol #05GAM/BUG + # Enthalpy of formation: -791.302 kJ/mol + + ++2.000Ni+2 -1.000H+ +1.000H2O = Ni2(OH)+3 + log_k -10.6 #05GAM/BUG + delta_h 45.9 kJ/mol #05GAM/BUG + # Enthalpy of formation: -349.954 kJ/mol + + ++4.000Ni+2 -4.000H+ +4.000H2O = Ni4(OH)4+4 + log_k -27.52 #05GAM/BUG + delta_h 190 kJ/mol #05GAM/BUG + # Enthalpy of formation: -1173.368 kJ/mol + + ++1.000Pb+2 +1.000CO3-2 = Pb(CO3) + log_k 7 #06BLA/PIA + delta_h -3.015 kJ/mol # + # Enthalpy of formation: -677.325 kJ/mol + + ++1.000Pb+2 +2.000CO3-2 = Pb(CO3)2-2 + log_k 10.13 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000SO4-2 = Pb(SO4) + log_k 2.82 #99LOT/OCH + delta_h 6.861 kJ/mol # + # Enthalpy of formation: -901.559 kJ/mol + + ++1.000Pb+2 +2.000SO4-2 = Pb(SO4)2-2 + log_k 3.47 #97MAR/SMI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000Cl- = PbCl+ + log_k 1.44 #97SVE/SHO + delta_h 4.318 kJ/mol # + # Enthalpy of formation: -161.842 kJ/mol + + ++1.000Pb+2 +2.000Cl- = PbCl2 + log_k 2 #97SVE/SHO + delta_h 7.949 kJ/mol # + # Enthalpy of formation: -325.291 kJ/mol + + ++1.000Pb+2 +3.000Cl- = PbCl3- + log_k 1.69 #97SVE/SHO + delta_h 7.813 kJ/mol # + # Enthalpy of formation: -492.507 kJ/mol + + ++1.000Pb+2 +4.000Cl- = PbCl4-2 + log_k 1.4 #97SVE/SHO + delta_h 1.323 kJ/mol # + # Enthalpy of formation: -666.077 kJ/mol + + ++1.000Mn+2 -1.000e- = Mn+3 + log_k -25.51 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -8.000H+ -4.000e- +4.000H2O = MnO4-2 + log_k -118.4 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + delta_h 711.366 kJ/mol # + # Enthalpy of formation: -652.704 kJ/mol + + ++1.000Mn+2 -8.000H+ -5.000e- +4.000H2O = MnO4- + log_k -127.78 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + delta_h 822.66 kJ/mol # + # Enthalpy of formation: -541.41 kJ/mol + + ++1.000Mn+2 -2.000H+ +2.000H2O = Mn(OH)2 + log_k -22.2 #95CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000Br- = PbBr+ + log_k 1.7 #82HÖG + delta_h 4.228 kJ/mol # + # Enthalpy of formation: -116.262 kJ/mol + + ++1.000Mn+2 -4.000H+ +4.000H2O = Mn(OH)4-2 + log_k -48.3 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92EUR 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Mn+2 -3.000H+ +3.000H2O = Mn2(OH)3+ + log_k -24.9 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000CO3-2 = Mn(CO3) + log_k 6.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000NO3- = Mn(NO3)+ + log_k 0.16 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +2.000NO3- = Mn(NO3)2 + log_k 0.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000F- = MnF+ + log_k 0.85 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +2.000F- = MnF2 + log_k 9.04 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +3.000F- = MnF3- + log_k 11.64 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +2.000Br- = PbBr2 + log_k 1.9 #82HÖG + delta_h 10.991 kJ/mol # + # Enthalpy of formation: -230.909 kJ/mol + + ++1.000Mn+2 +4.000F- = MnF4-2 + log_k 13.4 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +6.000F- = MnF6-4 + log_k 15.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +1.000Br- = MnBr+ + log_k 0.13 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Mn+2 -1.000H+ +1.000H2O = Mn2(OH)+3 + log_k -10.1 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 -2.000H+ +2.000H2(PO4)- = Mn(HPO4)2-2 + log_k -9.12 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Mn+2 +5.000F- = MnF5-3 + log_k 14.7 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +3.000Br- = PbBr3- + log_k 2.9 #82HÖG + delta_h 10.653 kJ/mol # + # Enthalpy of formation: -352.657 kJ/mol + + ++1.000Pb+2 +1.000I- = PbI+ + log_k 1.98 #82HÖG + delta_h 3.874 kJ/mol # + # Enthalpy of formation: -51.986 kJ/mol + + ++1.000Pb+2 +3.000I- = PbI3- + log_k 3.81 #82HÖG + delta_h 3.163 kJ/mol # + # Enthalpy of formation: -166.257 kJ/mol + + ++1.000Pb+2 +4.000I- = PbI4-2 + log_k 3.75 #82HÖG + delta_h -15.561 kJ/mol # + # Enthalpy of formation: -241.761 kJ/mol + + ++1.000Pb+2 +1.000NO3- = Pb(NO3)+ + log_k 1.06 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +2.000NO3- = Pb(NO3)2 + log_k 1.48 #99LOT/OCH + delta_h -11.012 kJ/mol # + # Enthalpy of formation: 401.768 kJ/mol + + ++1.000Pb+2 -1.000H+ +1.000H2O = Pb(OH)+ + log_k -7.51 #99LOT/OCH + delta_h 53.92 kJ/mol # + # Enthalpy of formation: -230.99 kJ/mol + + ++1.000Pb+2 -2.000H+ +2.000H2O = Pb(OH)2 + log_k -16.95 #99LOT/OCH + delta_h 97.824 kJ/mol # + # Enthalpy of formation: -472.916 kJ/mol + + ++1.000Pb+2 -3.000H+ +3.000H2O = Pb(OH)3- + log_k -27.2 #01PER/HEF + delta_h 130.485 kJ/mol # + # Enthalpy of formation: -726.085 kJ/mol + + ++2.000Pb+2 -1.000H+ +1.000H2O = Pb2(OH)+3 + log_k -7.18 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000Pb+2 -4.000H+ +4.000H2O = Pb4(OH)4+4 + log_k -20.63 #99LOT/OCH + delta_h 82.038 kJ/mol # + # Enthalpy of formation: -1057.602 kJ/mol + + ++1.000Ag+ +1.000SO4-2 = Ag(SO4)- + log_k 1.38 # + delta_h 4.646 kJ/mol # + # Enthalpy of formation: -798.904 kJ/mol + + ++1.000Ag+ +1.000Cl- = AgCl + log_k 3.27 #91BAL/NOR + delta_h -17.099 kJ/mol # + # Enthalpy of formation: -78.389 kJ/mol + + ++1.000Ag+ +2.000Cl- = AgCl2- + log_k 5.27 #91BAL/NOR + delta_h -28.752 kJ/mol # + # Enthalpy of formation: -257.122 kJ/mol + + ++1.000Ag+ +3.000Cl- = AgCl3-2 + log_k 5.29 #91BAL/NOR + delta_h -29.163 kJ/mol # + # Enthalpy of formation: -424.613 kJ/mol + + ++1.000Ag+ +1.000Br- = AgBr + log_k 4.24 #91BAL/NOR, 68WAG + delta_h -23.129 kJ/mol # + # Enthalpy of formation: -38.749 kJ/mol + + ++1.000Ag+ +2.000Br- = AgBr2- + log_k 7.28 #91BAL/NOR, 68WAG + delta_h -45.296 kJ/mol # + # Enthalpy of formation: -182.326 kJ/mol + + ++1.000Ag+ +3.000Br- = AgBr3-2 + log_k 8.71 #91BAL/NOR, 68WAG + delta_h -66.741 kJ/mol # + # Enthalpy of formation: -325.181 kJ/mol + + ++1.000Ag+ +1.000I- = AgI + log_k 6.58 #76SMI/MAR + delta_h -36.962 kJ/mol # + # Enthalpy of formation: 12.048 kJ/mol + + ++1.000Ag+ +2.000I- = AgI2- + log_k 11.7 #76SMI/MAR + delta_h -76.578 kJ/mol # + # Enthalpy of formation: -84.348 kJ/mol + + ++1.000Ag+ +3.000I- = AgI3-2 + log_k 13.28 # + delta_h -114.911 kJ/mol # + # Enthalpy of formation: -179.461 kJ/mol + + ++1.000Ag+ +1.000HS- = Ag(HS) + log_k 14.05 #74NAU/RYZ in 91BAL/NOR + delta_h -78.826 kJ/mol # + # Enthalpy of formation: 10.664 kJ/mol + + ++1.000Ag+ +2.000HS- = Ag(HS)2- + log_k 18.45 #74NAU/RYZ in 91BAL/NOR + delta_h -105.805 kJ/mol # + # Enthalpy of formation: -32.615 kJ/mol + + ++1.000Ag+ +1.000S2O3-2 = Ag(S2O3)- + log_k 9.23 #74BEL/MAR in 82HÖG + delta_h -58.994 kJ/mol #74BEL/MAR in 82HÖG + # Enthalpy of formation: -601.724 kJ/mol + + ++1.000Ag+ +2.000S2O3-2 = Ag(S2O3)2-3 + log_k 13.64 #72POU/RIG in 82HÖG + delta_h -94.45 kJ/mol # + # Enthalpy of formation: -1285.7 kJ/mol 82WAG/EVA + + ++1.000Ag+ +1.000SO3-2 = Ag(SO3)- + log_k 5.21 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ag+ -1.000H+ +1.000H2O = Ag(OH) + log_k -12 #76BAE/MES + delta_h 47.178 kJ/mol # + # Enthalpy of formation: -132.862 kJ/mol + + ++1.000Al+3 +1.000SO4-2 = Al(SO4)+ + log_k 3.17 #01TAG/SCH + delta_h 18.87 kJ/mol # + # Enthalpy of formation: -1428.87 kJ/mol + + ++1.000Al+3 +1.000F- = AlF+2 + log_k 6.98 #01TAG/SCH + delta_h -0.346 kJ/mol # + # Enthalpy of formation: -874.096 kJ/mol + + ++1.000Al+3 +2.000F- = AlF2+ + log_k 12.5 #01TAG/SCH + delta_h 0.42 kJ/mol # + # Enthalpy of formation: -1208.68 kJ/mol + + ++1.000Al+3 +3.000F- = AlF3 + log_k 16.55 #01TAG/SCH + delta_h 0.615 kJ/mol # + # Enthalpy of formation: -1543.835 kJ/mol + + ++1.000Al+3 +4.000F- = AlF4- + log_k 18.93 #01TAG/SCH + delta_h 0.823 kJ/mol # + # Enthalpy of formation: -1878.977 kJ/mol + + ++1.000H+ +1.000CO3-2 = HCO3- + log_k 10.33 # + delta_h -14.7 kJ/mol # + # Enthalpy of formation: -689.93 kJ/mol 89COX/WAG + + ++4.000H+ +2.000e- +1.000CO3-2 -2.000H2O = CO + log_k 11.6 # + delta_h -17.39 kJ/mol # + # Enthalpy of formation: -120.96 kJ/mol 82WAG/EVA + + ++2.000H+ +1.000CO3-2 -1.000H2O = CO2 + log_k 16.68 # + delta_h -23.86 kJ/mol # + # Enthalpy of formation: -413.26 kJ/mol 89COX/WAG + + ++10.000H+ +8.000e- +1.000CO3-2 -3.000H2O = CH4 + log_k 38.19 # + delta_h -270.166 kJ/mol # + # Enthalpy of formation: -87.906 kJ/mol 01SCH/SHO + + ++1.000Ba+2 +1.000H+ +1.000CO3-2 = Ba(HCO3)+ + log_k 11.31 #86BUS/PLU + delta_h 8.56 kJ/mol #86BUS/PLU + # Enthalpy of formation: -1201.47 kJ/mol + + ++10.000H+ +8.000e- +2.000SO4-2 -5.000H2O = S2O3-2 + log_k 38.56 # + delta_h -262.756 kJ/mol # + # Enthalpy of formation: -652.286 kJ/mol 04CHI + + ++8.000H+ +6.000e- +2.000SO4-2 -4.000H2O = S2O4-2 + log_k 10.7 # + delta_h -78.14 kJ/mol # + # Enthalpy of formation: -735.5 kJ/mol 82WAG/EVA + + ++4.000H+ +2.000e- +1.000SO4-2 -2.000H2O = SO2 + log_k 5.41 # + delta_h 13.9 kJ/mol # + # Enthalpy of formation: -323.78 kJ/mol 85GOL/PAR + + ++16.000H+ +14.000e- +2.000SO4-2 -8.000H2O = S2-2 + log_k 56.85 # + delta_h -432.92 kJ/mol # + # Enthalpy of formation: 35.04 kJ/mol 04CHI + + ++24.000H+ +20.000e- +3.000SO4-2 -12.000H2O = S3-2 + log_k 94.57 # + delta_h -676 kJ/mol # + # Enthalpy of formation: 25.94 kJ/mol 74NAU/RYZ + + ++32.000H+ +26.000e- +4.000SO4-2 -16.000H2O = S4-2 + log_k 131.19 # + delta_h -912.91 kJ/mol # + # Enthalpy of formation: 23.01 kJ/mol 74NAU/RYZ + + ++40.000H+ +32.000e- +5.000SO4-2 -20.000H2O = S5-2 + log_k 167.59 # + delta_h -1148.56 kJ/mol # + # Enthalpy of formation: 21.34 kJ/mol 74NAU/RYZ + + ++12.000H+ +8.000e- +3.000SO4-2 -6.000H2O = S3O6-2 + log_k 25.96 # + delta_h -154.296 kJ/mol # + # Enthalpy of formation: -1167.336 kJ/mol 04CHI + + ++20.000H+ +14.000e- +4.000SO4-2 -10.000H2O = S4O6-2 + log_k 76.32 # + delta_h -445.178 kJ/mol # + # Enthalpy of formation: -1224.238 kJ/mol 04CHI + + ++28.000H+ +20.000e- +5.000SO4-2 -14.000H2O = S5O6-2 + log_k 97.28 # + delta_h -630.624 kJ/mol # + # Enthalpy of formation: -1175.704 kJ/mol 04CHI + + +-2.000e- +2.000SO4-2 = S2O8-2 + log_k -65.38 # + delta_h 473.98 kJ/mol # + # Enthalpy of formation: -1344.7 kJ/mol 82WAG/EVA + + +-1.000H+ -2.000e- +1.000SO4-2 +1.000H2O = HSO5- + log_k -60.21 # + delta_h 419.54 kJ/mol # + # Enthalpy of formation: -775.63 kJ/mol 88SHO/HEL + + ++9.000H+ +8.000e- +1.000SO4-2 -4.000H2O = HS- + log_k 33.69 # + delta_h -250.28 kJ/mol # + # Enthalpy of formation: -16.3 kJ/mol 89COX/WAG + + +-2.000e- +2.000Cl- = Cl2 + log_k -47.21 # + delta_h 310.76 kJ/mol # + # Enthalpy of formation: -23.4 kJ/mol 82WAG/EVA + + ++1.000Ho+3 +2.000Cl- = HoCl2+ + log_k -0.29 #81TUR/WHI + delta_h 36.3 kJ/mol # + # Enthalpy of formation: -1004.902 kJ/mol + + +-8.000H+ -8.000e- +1.000Cl- +4.000H2O = ClO4- + log_k -188.09 # + delta_h 1182.3 kJ/mol # + # Enthalpy of formation: -128.1 kJ/mol 89COX/WAG + + ++1.000Al+3 +1.000IO3- = Al(IO3)+2 + log_k 2.46 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 +2.000IO3- = Al(IO3)2+ + log_k 4.3 #estimation NEA87 08/2/95 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Al+3 -1.000H+ +1.000H2O = Al(OH)+2 + log_k -4.95 #95POK/HEL + delta_h 49.76 kJ/mol # + # Enthalpy of formation: -774.47 kJ/mol + + ++1.000Al+3 -2.000H+ +2.000H2O = Al(OH)2+ + log_k -10.58 # + delta_h 98.264 kJ/mol # + # Enthalpy of formation: -1011.796 kJ/mol 95POK/HEL + + ++1.000Al+3 -3.000H+ +3.000H2O = Al(OH)3 + log_k -16.42 # + delta_h 144.686 kJ/mol # + # Enthalpy of formation: -1251.204 kJ/mol 95POK/HEL + + ++1.000Al+3 -4.000H+ +4.000H2O = Al(OH)4- + log_k -22.87 # + delta_h 180.881 kJ/mol # + # Enthalpy of formation: -1500.839 kJ/mol 95POK/HEL + + ++1.000Cs+ -1.000H+ +1.000H2O = Cs(OH) + log_k -15.64 # + delta_h 65.736 kJ/mol # + # Enthalpy of formation: -478.094 kJ/mol 97SHO/SAS + + ++1.000Cs+ +1.000Cl- = CsCl + log_k -0.09 # + delta_h 7.523 kJ/mol # + # Enthalpy of formation: -417.557 kJ/mol + + ++1.000Cs+ +1.000F- = CsF + log_k -0.38 # + delta_h 2.446 kJ/mol # + # Enthalpy of formation: -590.904 kJ/mol + + ++1.000Cs+ +1.000I- = CsI + log_k 1.05 # + delta_h -0.055 kJ/mol # + # Enthalpy of formation: -314.835 kJ/mol + + +-2.000e- +2.000Cl- +1.000I- = ICl2- + log_k -26.8 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000e- +3.000I- = I3- + log_k -18.17 # + delta_h 118.877 kJ/mol # + # Enthalpy of formation: -51.463 kJ/mol + + +-8.000H+ -8.000e- +1.000I- +4.000H2O = IO4- + log_k -164.98 # + delta_h 1048.639 kJ/mol # + # Enthalpy of formation: -151.461 kJ/mol + + ++9.000H+ +8.000e- +1.000NO3- -3.000H2O = NH3 + log_k 110 #95SIL/BID + delta_h -731.81 kJ/mol # + # Enthalpy of formation: -81.17 kJ/mol 95SIL/BID + + +-1.000H+ +1.000HS- = S-2 + log_k -17.1 #04CHI + delta_h 73.278 kJ/mol # + # Enthalpy of formation: 56.978 kJ/mol + + ++1.000H+ +1.000HS- = H2S + log_k 6.99 # + delta_h -22.3 kJ/mol # + # Enthalpy of formation: -38.6 kJ/mol 89COX/WAG + + ++1.000Sn+2 +1.000SO4-2 = Sn(SO4) + log_k 2.6 #81PET/MIL recalculated in 02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +1.000Cl- = SnCl+ + log_k 1.7 #02HUM/BER + delta_h 7.023 kJ/mol # + # Enthalpy of formation: -168.956 kJ/mol + + ++1.000Sn+2 +2.000Cl- = SnCl2 + log_k 2.36 #02HUM/BER + delta_h 9.039 kJ/mol # + # Enthalpy of formation: -334.018 kJ/mol + + ++1.000Sn+2 +3.000Cl- = SnCl3- + log_k 2.1 #02HUM/BER + delta_h 19.587 kJ/mol # + # Enthalpy of formation: -490.549 kJ/mol + + ++1.000Sn+2 +1.000F- = SnF+ + log_k 5 #02HUM/BER + delta_h -8.152 kJ/mol # + # Enthalpy of formation: -352.402 kJ/mol + + ++1.000H+ +1.000H2(PO4)- = H3(PO4) + log_k 2.14 #92GRE/FUG + delta_h 8.48 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1294.12 kJ/mol + + ++1.000H+ +1.000Pyrophos-4 = H(Pyrophos)-3 + log_k 9.4 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Pyrophos-4 = H2(Pyrophos)-2 + log_k 16.05 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Pyrophos-4 = H3(Pyrophos)- + log_k 18.3 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000H+ +1.000Pyrophos-4 = H4(Pyrophos) + log_k 19.3 #92GRE/FUG + delta_h 6.684 kJ/mol # + # Enthalpy of formation: -2280.21 kJ/mol 92GRE/FUG + + +-1.000H+ +1.000H4(SiO4) = H3(SiO4)- + log_k -9.84 #06BLA/PIA + delta_h 29.363 kJ/mol # + # Enthalpy of formation: -1431.831 kJ/mol + + ++1.000H+ +1.000S2O3-2 = H(S2O3)- + log_k 1.72 #04CHI + delta_h 8.253 kJ/mol # + # Enthalpy of formation: -644.033 kJ/mol + + ++2.000H+ +1.000S2O3-2 = H2(S2O3) + log_k 2.32 #04CHI + delta_h 22.917 kJ/mol # + # Enthalpy of formation: -629.369 kJ/mol + + ++1.000H+ +1.000SO3-2 = H(SO3)- + log_k 7.17 #85GOL/PAR + delta_h 3.668 kJ/mol # + # Enthalpy of formation: -627.392 kJ/mol + + ++2.000H+ +1.000SO3-2 = H2(SO3) + log_k 9.03 #85GOL/PAR + delta_h 21.453 kJ/mol # + # Enthalpy of formation: -609.607 kJ/mol + + ++1.000H+ +1.000AsO4-3 = H(AsO4)-2 + log_k 11.6 # + delta_h -18.2 kJ/mol # + # Enthalpy of formation: -906.34 kJ/mol 01LEM/FUG + + ++2.000H+ +1.000AsO4-3 = H2(AsO4)- + log_k 18.37 # + delta_h -21.42 kJ/mol # + # Enthalpy of formation: -909.56 kJ/mol 01LEM/FUG + + ++3.000H+ +1.000AsO4-3 = H3(AsO4) + log_k 20.63 # + delta_h -14.36 kJ/mol # + # Enthalpy of formation: -902.5 kJ/mol 01LEM/FUG + + ++1.000H+ +1.000SeO3-2 = H(SeO3)- + log_k 8.36 #05OLI/NOL + delta_h -5.17 kJ/mol # + # Enthalpy of formation: -512.33 kJ/mol 05OLI/NOL + + ++2.000H+ +1.000SeO3-2 = H2(SeO3) + log_k 11 #05OLI/NOL + delta_h 1.84 kJ/mol # + # Enthalpy of formation: -505.32 kJ/mol 05OLI/NOL + + ++1.000H+ +1.000SeO4-2 = H(SeO4)- + log_k 1.75 #05OLI/NOL + delta_h 20.8 kJ/mol #05OLI/NOL + # Enthalpy of formation: -582.7 kJ/mol + + ++1.000H+ +1.000HSe- = H2Se + log_k 3.85 # + delta_h 0 kJ/mol # + # Enthalpy of formation: 14.3 kJ/mol 05OLI/NOL + + +-1.000H+ +1.000H2O = OH- + log_k -14 # + delta_h 55.815 kJ/mol # + # Enthalpy of formation: -230.015 kJ/mol 89COX/WAG + + ++1.000Hg+2 +2.000SeO3-2 = Hg(SeO3)2-2 + log_k 14.85 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +2.000B(OH)4- -4.000H2O = HB2O4- + log_k 9.17 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +3.000B(OH)4- -7.000H2O = B3O5- + log_k 20.9 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +4.000B(OH)4- -9.000H2O = B4O7-2 + log_k 21.9 #97CRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000B(OH)4- -1.000H2O = B(OH)3 + log_k 9.24 # + delta_h -13.514 kJ/mol # + # Enthalpy of formation: -1072.8 kJ/mol 01LEM/FUG + + ++1.000Cu+2 +1.000B(OH)4- = Cu(B(OH)4)+ + log_k 7.13 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cu+2 +2.000B(OH)4- = Cu(B(OH)4)2 + log_k 12.45 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cu+2 +3.000B(OH)4- = Cu(B(OH)4)3- + log_k 15.17 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +1.000B(OH)4- = Fe(B(OH)4)+2 + log_k 8.58 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Fe+3 +2.000B(OH)4- = Fe(B(OH)4)2+ + log_k 15.54 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +1.000B(OH)4- = Pb(B(OH)4)+ + log_k 5.2 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pb+2 +3.000B(OH)4- = Pb(B(OH)4)3- + log_k 11.18 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ba+2 +1.000B(OH)4- = BaB(OH)4+ + log_k 1.49 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sr+2 +1.000B(OH)4- = SrB(OH)4+ + log_k 1.55 #80BAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000F- +1.000B(OH)4- -1.000H2O = BF(OH)3- + log_k 8.94 #77NOR/JEN + delta_h -39.078 kJ/mol #77NOR/JEN + # Enthalpy of formation: -1433.714 kJ/mol + + ++2.000H+ +2.000F- +1.000B(OH)4- -2.000H2O = BF2(OH)2- + log_k 16.97 #77NOR/JEN + delta_h -38.702 kJ/mol #77NOR/JEN + # Enthalpy of formation: -1482.858 kJ/mol + + ++3.000H+ +3.000F- +1.000B(OH)4- -3.000H2O = BF3(OH)- + log_k 23.01 #77NOR/JEN + delta_h -38.326 kJ/mol #77NOR/JEN + # Enthalpy of formation: -1532.002 kJ/mol + + ++4.000H+ +4.000F- +1.000B(OH)4- -4.000H2O = BF4- + log_k 29.62 #77NOR/JEN + delta_h 73.68 kJ/mol #77NOR/JEN + # Enthalpy of formation: -1616.876 kJ/mol + + ++2.000H+ +2.000SO3-2 -1.000H2O = S2O5-2 + log_k 12.85 #85GOL/PAR + delta_h 2.606 kJ/mol # + # Enthalpy of formation: -973.684 kJ/mol + + ++1.000Sn+2 -2.000e- = Sn+4 + log_k -5.07 #calculated from 34HUE/TAR, 79VAS/GLA + delta_h 39.4 kJ/mol # + # Enthalpy of formation: 30.5 kJ/mol 82WAG/EVA + + ++6.000Pb+2 -8.000H+ +8.000H2O = Pb6(OH)8+4 + log_k -42.68 #99LOT/OCH + delta_h 192.157 kJ/mol # + # Enthalpy of formation: -2088.963 kJ/mol + + ++1.000H+ +1.000MoO4-2 = HMoO4- + log_k 4.11 #68SAS/SIL, 64AVE/ANA + delta_h 58.576 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -938.424 kJ/mol + + ++2.000H+ +1.000MoO4-2 = H2MoO4 + log_k 8.15 #68SAS/SIL, 64AVE/ANA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++8.000H+ +7.000MoO4-2 -4.000H2O = Mo7O24-6 + log_k 50.35 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6069.984 kJ/mol + + ++9.000H+ +7.000MoO4-2 -4.000H2O = Mo7O23(OH)-5 + log_k 57.21 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6059.106 kJ/mol + + ++10.000H+ +7.000MoO4-2 -4.000H2O = Mo7O22(OH)2-4 + log_k 62.71 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6055.759 kJ/mol + + ++11.000H+ +7.000MoO4-2 -4.000H2O = Mo7O21(OH)3-3 + log_k 66.48 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 kJ/mol #68ARN/SZI in 76BAE/MES + # Enthalpy of formation: -6058.269 kJ/mol + + ++34.000H+ +19.000MoO4-2 -17.000H2O = Mo19O59-4 + log_k 196.3 #68SAS/SIL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++5.000H+ +2.000MoO4-2 -2.000H2O = Mo2O5(OH)+ + log_k 19 #68SAS/SIL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++8.000H+ +3.000e- +1.000MoO4-2 -4.000H2O = Mo+3 + log_k 21.76 #68SAS/SIL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-6.000H+ +12.000Sb(OH)5 +6.000H2O = Sb12(OH)66-6 + log_k 11.89 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-7.000H+ +12.000Sb(OH)5 +7.000H2O = Sb12(OH)67-7 + log_k 6.07 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Cm+3 +1.000H2O = Cm(OH)+2 + log_k -7.2 #03GUI/FAN + delta_h 79.365 kJ/mol # + # Enthalpy of formation: -821.465 kJ/mol + + +-2.000H+ +1.000Cm+3 +2.000H2O = Cm(OH)2+ + log_k -15.1 #03GUI/FAN + delta_h 144.956 kJ/mol # + # Enthalpy of formation: -1041.704 kJ/mol + + +-3.000H+ +1.000Cm+3 +3.000H2O = Cm(OH)3 + log_k -26.2 #03GUI/FAN + delta_h 231.675 kJ/mol # + # Enthalpy of formation: -1240.815 kJ/mol + + ++1.000CO3-2 +1.000Cm+3 = CmCO3+ + log_k 7.9 #06DUR/CER + delta_h 153.982 kJ/mol # + # Enthalpy of formation: -1136.248 kJ/mol + + ++2.000CO3-2 +1.000Cm+3 = Cm(CO3)2- + log_k 12.6 #06DUR/CER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000CO3-2 +1.000Cm+3 = Cm(CO3)3-3 + log_k 14.6 #06DUR/CER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000CO3-2 +1.000Cm+3 = CmHCO3+2 + log_k 13.43 #03GUI/FAN, same as Am + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000H4(SiO4) +1.000Cm+3 = CmSiO(OH)3+2 + log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NO3- +1.000Cm+3 = CmNO3+2 + log_k 1.33 #95SIL/BID + delta_h 1.8 kJ/mol #09SKE/PAN + # Enthalpy of formation: -819.926 kJ/mol + + +-2.000H+ +1.000H2(PO4)- +1.000Cm+3 = CmPO4 + log_k -7.66 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +2.000H2(PO4)- +1.000Cm+3 = Cm(PO4)2-3 + log_k -19.23 #estimated by corrlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000H2(PO4)- +1.000Cm+3 = Cm(HPO4)+ + log_k -1.7 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +2.000H2(PO4)- +1.000Cm+3 = Cm(HPO4)2- + log_k -5.21 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Cm+3 +4.000H2O = Cm(OH)4- + log_k -40.7 #07NEC/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000SO4-2 +1.000Cm+3 = CmSO4+ + log_k 3.3 #03GUI/FAN, same as Am + delta_h 15.64 kJ/mol # + # Enthalpy of formation: -1508.7 kJ/mol estimated by analogy with Ln + + ++2.000SO4-2 +1.000Cm+3 = Cm(SO4)2- + log_k 3.7 #03GUI/FAN, same as Am + delta_h 20.88 kJ/mol # + # Enthalpy of formation: -2412.8 kJ/mol estimated by analogy with Ln + + ++1.000F- +1.000Cm+3 = CmF+2 + log_k 3.4 #03GUI/FAN, same as Am + delta_h 25.613 kJ/mol # + # Enthalpy of formation: -924.737 kJ/mol + + ++2.000F- +1.000Cm+3 = CmF2+ + log_k 5.8 #03GUI/FAN, same as Am + delta_h 20.62 kJ/mol # + # Enthalpy of formation: -1265.08 kJ/mol + + ++3.000F- +1.000Cm+3 = CmF3 + log_k 11.18 #69AZI/LYL + delta_h -15.485 kJ/mol # + # Enthalpy of formation: -1636.535 kJ/mol + + ++1.000Cl- +1.000Cm+3 = CmCl+2 + log_k 0.24 #03GUI/FAN, same as Am + delta_h 22.512 kJ/mol # + # Enthalpy of formation: -759.568 kJ/mol + + ++2.000Cl- +1.000Cm+3 = CmCl2+ + log_k -0.74 #03GUI/FAN, same as Am + delta_h 41.165 kJ/mol # + # Enthalpy of formation: -907.995 kJ/mol + + ++1.000H2(PO4)- +1.000Cm+3 = Cm(H2PO4)+2 + log_k 2.4 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000S2O4-2 = H2S2O4 + log_k 2.8 #04CHI + delta_h 20.207 kJ/mol # + # Enthalpy of formation: -733.293 kJ/mol + + ++1.000H+ +1.000S2O4-2 = HS2O4- + log_k 2.5 #04CHI + delta_h 3.834 kJ/mol # + # Enthalpy of formation: -749.666 kJ/mol + + ++3.000H+ +2.000e- +1.000AsO4-3 -1.000H2O = H(AsO3)-2 + log_k 19.8 # + delta_h -86.969 kJ/mol # + # Enthalpy of formation: -689.279 kJ/mol + + +#+4.000H+ +2.000e- +1.000AsO4-3 -1.000H2O = H2(AsO3)- +# log_k 30.81 # +# delta_h -112.48 kJ/mol # +# # Enthalpy of formation: -714.79 kJ/mol 01LEM/FUG ++1.000H+ +1.000H(AsO3)-2 = H2(AsO3)- + log_k 11.01 # + delta_h -25.511 kJ/mol # + + +#+5.000H+ +2.000e- +1.000AsO4-3 -1.000H2O = H3(AsO3) +# log_k 40.02 # +# delta_h -139.89 kJ/mol # +# # Enthalpy of formation: -742.2 kJ/mol 01LEM/FUG ++2.000H+ +1.000H(AsO3)-2 = H3(AsO3) + log_k 20.22 # + delta_h -52.921 kJ/mol # + + ++1.000Pb+2 +1.000SeO3-2 = Pb(SeO3) + log_k 5.73 #01SEB/POT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000e- +1.000TcO4- = TcO4-2 + log_k -10.8 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000HSe- = Se-2 + log_k -14.91 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ -6.000e- +4.000HSe- = Se4-2 + log_k 13.38 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ -2.000e- +2.000HSe- = Se2-2 + log_k -4.5 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ -4.000e- +3.000HSe- = Se3-2 + log_k 5.24 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ -2.000e- +1.000Cn- +1.000HSe- = SeCn- + log_k 13.03 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hg+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- = Hg(SeCn)2 + log_k 48.35 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hg+2 -3.000H+ -6.000e- +3.000Cn- +3.000HSe- = Hg(SeCn)3- + log_k 65.88 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Hg+2 -4.000H+ -8.000e- +4.000Cn- +4.000HSe- = Hg(SeCn)4-2 + log_k 81.41 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ag+ -3.000H+ -6.000e- +3.000Cn- +3.000HSe- = Ag(SeCn)3-2 + log_k 52.93 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -1.000H+ -2.000e- +1.000Cn- +1.000HSe- = Ni(SeCn)+ + log_k 14.8 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ni+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- = Ni(SeCn)2 + log_k 28.29 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Co+2 -1.000H+ -2.000e- +1.000Cn- +1.000HSe- = Co(SeCn)+ + log_k 14.53 #75SAT/SAH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000SeO4-2 = UO2(SeO4) + log_k 2.74 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++9.000H+ +8.000e- +1.000SeO4-2 -4.000H2O = HSe- + log_k 81.57 # + delta_h -525.52 kJ/mol # + # Enthalpy of formation: 14.3 kJ/mol 05OLI/NOL + + ++1.000Ca+2 +1.000SeO4-2 = Ca(SeO4) + log_k 2 #05OLI/NOL + delta_h 1.475 kJ/mol # + # Enthalpy of formation: -1145.025 kJ/mol + + ++1.000Ag+ +1.000SeO3-2 = Ag(SeO3)- + log_k 3.2 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ -4.000e- +2.000H2O = O2 + log_k -85.98 #89COX/WAG + delta_h 559.526 kJ/mol # + # Enthalpy of formation: -12.134 kJ/mol 01SCH/SHO + + +-1.000H+ +1.000Rb+ +1.000H2O = RbOH + log_k -14.26 # + delta_h 64.158 kJ/mol # + # Enthalpy of formation: -472.792 kJ/mol 97SHO/SAS + + ++1.000F- +1.000Rb+ = RbF + log_k 0.94 # + delta_h 1.923 kJ/mol # + # Enthalpy of formation: -584.547 kJ/mol 97SVE/SHO + + ++1.000Cl- +1.000Rb+ = RbCl + log_k -1.01 # + delta_h 13.189 kJ/mol # + # Enthalpy of formation: -405.011 kJ/mol 97SVE/SHO + + ++1.000Br- +1.000Rb+ = RbBr + log_k -1.24 # + delta_h 13.836 kJ/mol # + # Enthalpy of formation: -358.694 kJ/mol 97SVE/SHO + + ++1.000I- +1.000Rb+ = RbI + log_k -0.84 # + delta_h 6.987 kJ/mol # + # Enthalpy of formation: -300.913 kJ/mol 97SVE/SHO + + +-4.000H+ -1.000e- +1.000Pa+4 +2.000H2O = PaO2+ + log_k 4.22 #85BAR/PAR, 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Pa+4 +1.000H2O = Pa(OH)+3 + log_k 0.84 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Pa+4 +2.000H2O = Pa(OH)2+2 + log_k -0.02 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +1.000Pa+4 +3.000H2O = Pa(OH)3+ + log_k -1.5 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000PaO2+ = PaO(OH)+2 + log_k 1.25 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.7 kJ/mol #03TRU/LEN + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000PaO2+ +1.000H2O = PaO2(OH) + log_k -7 #Original data 03TRU/LEN and 04FOU/PER + delta_h 61 kJ/mol #03TRU/LEN + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)+ + log_k 5.13 #07GIA/TRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +2.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)2- + log_k 8.24 #07GIA/TRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +3.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)3-3 + log_k 9.83 #07GIA/TRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000PaO2+ +2.000H2O = PaO2(OH)2- + log_k -16.4 #04FOU/PER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Zr+4 +1.000H2O = Zr(OH)+3 + log_k 0.32 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Zr+4 +2.000H2O = Zr(OH)2+2 + log_k 0.98 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Zr+4 +4.000H2O = Zr(OH)4 + log_k -2.19 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-6.000H+ +1.000Zr+4 +6.000H2O = Zr(OH)6-2 + log_k -29 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-15.000H+ +4.000Zr+4 +15.000H2O = Zr4(OH)15+ + log_k 12.58 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-16.000H+ +4.000Zr+4 +16.000H2O = Zr4(OH)16 + log_k 8.39 #05BRO/CUR + delta_h 301.12 kJ/mol # + # Enthalpy of formation: -6706.16 kJ/mol 05BRO/CUR + + ++1.000NO3- +1.000Zr+4 = ZrNO3+3 + log_k 1.59 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000NO3- +1.000Zr+4 = Zr(NO3)2+2 + log_k 2.64 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000SO4-2 +1.000Zr+4 = ZrSO4+2 + log_k 7.04 #05BRO/CUR + delta_h 36.94 kJ/mol # + # Enthalpy of formation: -1480.9 kJ/mol 05BRO/CUR + + ++1.000F- +1.000Zr+4 = ZrF+3 + log_k 10.12 #05BRO/CUR + delta_h -17.5 kJ/mol #05BRO/CUR + # Enthalpy of formation: -961.35 kJ/mol + + ++2.000F- +1.000Zr+4 = ZrF2+2 + log_k 18.55 #05BRO/CUR + delta_h -16.8 kJ/mol #05BRO/CUR + # Enthalpy of formation: -1296 kJ/mol + + ++3.000F- +1.000Zr+4 = ZrF3+ + log_k 24.72 #05BRO/CUR + delta_h -11.2 kJ/mol #05BRO/CUR + # Enthalpy of formation: -1625.75 kJ/mol + + ++4.000F- +1.000Zr+4 = ZrF4 + log_k 30.11 #05BRO/CUR + delta_h -22 kJ/mol #05BRO/CUR + # Enthalpy of formation: -1971.9 kJ/mol + + ++5.000F- +1.000Zr+4 = ZrF5- + log_k 34.6 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++6.000F- +1.000Zr+4 = ZrF6-2 + log_k 38.11 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cl- +1.000Zr+4 = ZrCl+3 + log_k 1.59 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Cl- +1.000Zr+4 = ZrCl2+2 + log_k 2.17 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +3.000Zr+4 +4.000H2O = Zr3(OH)4+8 + log_k 0.4 #05BRO/CUR + delta_h -1.98 kJ/mol # + # Enthalpy of formation: -2970.8 kJ/mol 05BRO/CUR + + ++4.000CO3-2 +1.000Zr+4 = Zr(CO3)4-4 + log_k 42.9 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000SO4-2 +1.000Zr+4 = Zr(SO4)2 + log_k 11.54 #05BRO/CUR + delta_h 67.38 kJ/mol # + # Enthalpy of formation: -2359.8 kJ/mol 05BRO/CUR + + ++3.000SO4-2 +1.000Zr+4 = Zr(SO4)3-2 + log_k 14.3 #05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Hf+4 +1.000H2O = Hf(OH)+3 + log_k -0.2 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Hf+4 +4.000H2O = Hf(OH)4 + log_k -11.2 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-5.000H+ +1.000Hf+4 +5.000H2O = Hf(OH)5- + log_k -20.3 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-6.000H+ +1.000Hf+4 +6.000H2O = Hf(OH)6-2 + log_k -32.8 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000CO3-2 +1.000Hf+4 = Hf(CO3)4-4 + log_k 42.9 #analogy with Zr + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NO3- +1.000Hf+4 = HfNO3+3 + log_k 1.85 #65DES/KHO 69HAL/SMO recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000NO3- +1.000Hf+4 = Hf(NO3)2+2 + log_k 2.49 #65DES/KHO recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000SO4-2 +1.000Hf+4 = HfSO4+2 + log_k 6.06 #65DES/KHO recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000SO4-2 +1.000Hf+4 = Hf(SO4)2 + log_k 10.11 #65DES/KHO recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000F- +1.000Hf+4 = HfF+3 + log_k 9.29 #05SAW/THA and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000F- +1.000Hf+4 = HfF2+2 + log_k 17.85 #05SAW/THA and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000F- +1.000Hf+4 = HfF3+ + log_k 25.08 #05SAW/THA and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000F- +1.000Hf+4 = HfF4 + log_k 31.41 #05SAW/THA and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cl- +1.000Hf+4 = HfCl+3 + log_k 2.2 #65DES/KHO and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000Cl- +1.000Hf+4 = HfCl2+2 + log_k 2.05 #65DES/KHO and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Br- +1.000Hf+4 = HfBr+3 + log_k 0.38 #67HAL/POH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000I- +1.000Hf+4 = HfI+3 + log_k 0.02 #67HAL/POH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ -2.000e- +1.000Sb(OH)3 +2.000H2O = Sb(OH)5 + log_k -21.74 #99LOT/OCH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Sb(OH)3 -3.000H2O = Sb+3 + log_k -0.73 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Sb(OH)3 -2.000H2O = Sb(OH)+2 + log_k 0.74 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Sb(OH)3 -1.000H2O = Sb(OH)2+ + log_k 1.33 #77ANT/NET and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Sb(OH)3 +1.000H2O = Sb(OH)4- + log_k -11.82 #52GAY/GAR recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2S4-2 + log_k 43.38 #88KRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2HS4- + log_k 52.9 #88KRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++4.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2H2S4 + log_k 57.81 #88KRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000F- +1.000Sb(OH)3 -3.000H2O = SbF+2 + log_k 6.37 #70BON recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +2.000F- +1.000Sb(OH)3 -3.000H2O = SbF2+ + log_k 12.42 #70BON recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +3.000F- +1.000Sb(OH)3 -3.000H2O = SbF3 + log_k 18.2 #70BON recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +1.000Cl- +1.000Sb(OH)3 -3.000H2O = SbCl+2 + log_k 2.8 #70BON/WAU and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000H+ +2.000Cl- +1.000Sb(OH)3 -3.000H2O = SbCl2+ + log_k 3.27 #70BON/WAU and others recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Sb(OH)5 -1.000H2O = Sb(OH)4+ + log_k -3.26 #57PIT/POU in 99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Sb(OH)5 +1.000H2O = Sb(OH)6- + log_k -2.72 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +12.000Sb(OH)5 +4.000H2O = Sb12(OH)64-4 + log_k 20.34 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-5.000H+ +12.000Sb(OH)5 +5.000H2O = Sb12(OH)65-5 + log_k 16.72 #63LEF/MAR in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++8.000H+ +4.000e- +1.000CrO4-2 -4.000H2O = Cr+2 + log_k 67.22 #04CHI + delta_h -421.939 kJ/mol # + # Enthalpy of formation: -157.62 kJ/mol + + ++8.000H+ +3.000e- +1.000CrO4-2 -4.000H2O = Cr+3 + log_k 73.62 # + delta_h -504.82 kJ/mol # + # Enthalpy of formation: -240.5 kJ/mol 04CHI + + ++1.000H+ +1.000CrO4-2 = HCrO4- + log_k 6.52 #87PAL/WES, 04CHI + delta_h 6.016 kJ/mol # + # Enthalpy of formation: -872.984 kJ/mol + + ++2.000H+ +1.000CrO4-2 = H2CrO4 + log_k 6.32 #76BAE/MES, 04CHI + delta_h 39.596 kJ/mol # + # Enthalpy of formation: -839.404 kJ/mol + + ++2.000H+ +2.000CrO4-2 -1.000H2O = Cr2O7-2 + log_k 14.75 #87PAL/WES, 04CHI + delta_h -3.752 kJ/mol # + # Enthalpy of formation: -1475.923 kJ/mol + + ++1.000H+ +1.000H2(PO4)- +1.000CrO4-2 -1.000H2O = HCrPO7-2 + log_k 6.37 # + delta_h -36.39 kJ/mol # + # Enthalpy of formation: -1932.16 kJ/mol 76DEL/HEP + + ++2.000H+ +1.000H2(PO4)- +1.000CrO4-2 -1.000H2O = H2CrPO7- + log_k 9.02 # + delta_h -51.49 kJ/mol # + # Enthalpy of formation: -1947.26 kJ/mol 76DEL/HWP + + ++2.000H+ +1.000Cl- +1.000CrO4-2 -1.000H2O = CrO3Cl- + log_k 8.08 # + delta_h 5.5 kJ/mol # + # Enthalpy of formation: -754.8 kJ/mol 76DEL/HEP + + +-1.000H+ +1.000Cr+2 +1.000H2O = Cr(OH)+ + log_k -5.3 #83MIC/DEB, 04CHI + delta_h 30.327 kJ/mol # + # Enthalpy of formation: -413.123 kJ/mol + + ++1.000Cl- +1.000Cr+2 = CrCl+ + log_k 5.6 #91ALL/BRO + delta_h -20.2 kJ/mol #91ALL/BRO + # Enthalpy of formation: -344.9 kJ/mol + + +-1.000H+ +1.000Cr+3 +1.000H2O = Cr(OH)+2 + log_k -3.57 #87RAI/SAS, 04CHI + delta_h 38.079 kJ/mol # + # Enthalpy of formation: -488.251 kJ/mol + + +-2.000H+ +1.000Cr+3 +2.000H2O = Cr(OH)2+ + log_k -9.84 #87RAI/SAS, 04CHI + delta_h 98.567 kJ/mol # + # Enthalpy of formation: -713.593 kJ/mol + + +-3.000H+ +1.000Cr+3 +3.000H2O = Cr(OH)3 + log_k -16.19 #87RAI/SAS, 04CHI + delta_h 154.249 kJ/mol # + # Enthalpy of formation: -943.74 kJ/mol + + +-4.000H+ +1.000Cr+3 +4.000H2O = Cr(OH)4- + log_k -27.65 #87RAI/SAS, 04CHI + delta_h 203.822 kJ/mol # + # Enthalpy of formation: -1179.997 kJ/mol + + +-2.000H+ +2.000Cr+3 +2.000H2O = Cr2(OH)2+4 + log_k -5 #87RAI/SAS, 04CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +3.000Cr+3 +4.000H2O = Cr3(OH)4+5 + log_k -10.75 #87RAI/SAS, 04CHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000H2(PO4)- +1.000Cr+3 = Cr(HPO4)+ + log_k 2.25 #76ALE/MAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H2(PO4)- +1.000Cr+3 = Cr(H2PO4)+2 + log_k 2.56 #66LAH/ADI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-3.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(H2PO4)- + log_k -7.87 #98ZIE/JON + delta_h 12.2 kJ/mol #98ZIE/JON + # Enthalpy of formation: -2388.42 kJ/mol + + +-4.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(HPO4)-2 + log_k -17.92 #98ZIE/JON + delta_h 13.9 kJ/mol #98ZIE/JON + # Enthalpy of formation: -2386.7 kJ/mol + + +-5.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(PO4)-3 + log_k -30.39 #98ZIE/JON + delta_h 23.8 kJ/mol #98ZIE/JON + # Enthalpy of formation: -2376.8 kJ/mol + + +-5.000H+ +2.000H2(PO4)- +1.000Cr+3 +4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + log_k -28.76 #98ZIE/JON + delta_h 14 kJ/mol #98ZIE/JON + # Enthalpy of formation: -3975.04 kJ/mol + + ++1.000SO4-2 +1.000Cr+3 = CrSO4+ + log_k 4.61 #81TUR/WHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Cl- +1.000Cr+3 = CrCl+2 + log_k 0.62 #64SIL/MAR + delta_h 20.92 kJ/mol #64SIL/MAR + # Enthalpy of formation: -386.66 kJ/mol + + ++2.000Cl- +1.000Cr+3 = CrCl2+ + log_k -0.71 #64SIL/MAR + delta_h 20.92 kJ/mol #64SIL/MAR + # Enthalpy of formation: -553.74 kJ/mol + + +-1.000H+ +2.000Cl- +1.000Cr+3 +1.000H2O = Cr(OH)Cl2 + log_k -5.73 # + delta_h 32.72 kJ/mol # + # Enthalpy of formation: -827.77 kJ/mol 76DEL/HEP + + ++1.000Br- +1.000Cr+3 = CrBr+2 + log_k -0.62 # + delta_h 22.6 kJ/mol # + # Enthalpy of formation: -339.322 kJ/mol 76DEL/HEP + + ++1.000F- +1.000Cr+3 = CrF+2 + log_k 5.21 #81TUR/WHI + delta_h -2.51 kJ/mol #53HEP/JOL + # Enthalpy of formation: -578.36 kJ/mol + + ++2.000F- +1.000Cr+3 = CrF2+ + log_k 9.31 #81TUR/WHI + delta_h -0.418 kJ/mol #53HEP/JOL + # Enthalpy of formation: -911.618 kJ/mol + + ++3.000F- +1.000Cr+3 = CrF3 + log_k 11.91 #81TUR/WHI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 +2.000CO3-2 = Np(CO3)2- + log_k 12.6 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 +3.000CO3-2 = Np(CO3)3-3 + log_k 15.66 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+3 +1.000SO4-2 = Np(SO4)+ + log_k 3.86 #Estimated by correlation with An(III) in function of ionic radii + delta_h 17.886 kJ/mol # + # Enthalpy of formation: -1418.638 kJ/mol + + ++1.000Np+3 +2.000SO4-2 = Np(SO4)2- + log_k 5.56 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -1.000H+ +1.000H2O = Np(OH)+3 + log_k 0.55 #03GUI/FAN + delta_h 38.192 kJ/mol # + # Enthalpy of formation: -803.66 kJ/mol + + ++1.000Np+4 -4.000H+ +4.000H2O = Np(OH)4 + log_k -8.3 #03GUI/FAN + delta_h 101.442 kJ/mol # + # Enthalpy of formation: -1597.9 kJ/mol + + ++1.000PuO2+2 -1.000H+ +1.000H4(SiO4) = PuO2(OSi(OH)3)+ + log_k -3.64 #03YUS/FED + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Acetate- = HAcetate + log_k 4.76 # + delta_h 0.25 kJ/mol # + # Enthalpy of formation: -485.76 kJ/mol 82WAG/EVA + + ++1.000Ca+2 +1.000Acetate- = Ca(Acetate)+ + log_k 1.12 #95DER/DIG + delta_h 0.143 kJ/mol # + # Enthalpy of formation: -1028.867 kJ/mol + + ++1.000TcO(OH)2 +1.000H+ -1.000H2O +1.000Acetate- = TcO(OH)(Acetate) + log_k 5.55 #11RIC/GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Acetate- = Th(Acetate)+3 + log_k 5.24 #11RIC/GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +2.000Acetate- = Th(Acetate)2+2 + log_k 9.44 #11RIC/GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +3.000Acetate- = Th(Acetate)3+ + log_k 12.56 #11RIC/GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +4.000Acetate- = Th(Acetate)4 + log_k 14.38 #11RIC/GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +5.000Acetate- = Th(Acetate)5- + log_k 15.37 #11RIC/GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000Acetate- = UO2(Acetate)+ + log_k 3.02 #11RIC/GRI + delta_h -15.885 kJ/mol # + # Enthalpy of formation: -1520.895 kJ/mol + + ++1.000UO2+2 +2.000Acetate- = UO2(Acetate)2 + log_k 5.2 #11RIC/GRI + delta_h -34.958 kJ/mol # + # Enthalpy of formation: -2025.978 kJ/mol + + ++1.000UO2+2 +3.000Acetate- = UO2(Acetate)3- + log_k 7.03 #11RIC/GRI + delta_h -65.428 kJ/mol # + # Enthalpy of formation: -2542.458 kJ/mol + + ++1.000NpO2+ +1.000Acetate- = NpO2(Acetate) + log_k 1.32 #11RIC/GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000Acetate- = Pu(Acetate)+2 + log_k 2.85 #69MOS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +2.000Acetate- = Pu(Acetate)2+ + log_k 5.06 #69MOS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000Acetate- = PuO2(Acetate)+ + log_k 2.87 #11RIC/GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +2.000Acetate- = PuO2(Acetate)2 + log_k 4.77 #11RIC/GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +3.000Acetate- = PuO2(Acetate)3- + log_k 6.19 #11RIC/GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000Acetate- = Am(Acetate)+2 + log_k 2.94 #11RIC/GRI + delta_h -14.092 kJ/mol # + # Enthalpy of formation: -1116.802 kJ/mol + + ++1.000Cm+3 +1.000Acetate- = Cm(Acetate)+2 + log_k 3.01 #11RIC/GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Phthalat-2 = HPhthalat- + log_k 5.34 #10RIC/SAB + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +1.000Phthalat-2 = H2Phthalat + log_k 8.32 #10RIC/SAB + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000Phthalat-2 = Ca(Phthalat) + log_k 2.49 #85DAN/DER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ca+2 +1.000H+ +1.000Phthalat-2 = Ca(HPhthalat)+ + log_k 6.42 #85DAN/DER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+2 +2.000I- = SnI2 + log_k 2.69 #68HAI/JOH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 -6.000H+ +6.000H2O = Sn(OH)6-2 + log_k -18.88 #98ODA/AMA in 99LOT/OCH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sn+4 -5.000H+ +5.000H2O = Sn(OH)5- + log_k -8.46 #98ODA/AMA in 99 LOT/OCH recalculated + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -1.000H+ +1.000H2O = Th(OH)+3 + log_k -2.5 #09RAN/FUG + delta_h 44.2 kJ/mol #09RAN/FUG + # Enthalpy of formation: -1010.33 kJ/mol + + ++1.000Th+4 -2.000H+ +2.000H2O = Th(OH)2+2 + log_k -6.2 #09RAN/FUG + delta_h 85.7 kJ/mol #09RAN/FUG + # Enthalpy of formation: -1254.66 kJ/mol + + ++1.000Th+4 -3.000H+ +3.000H2O = Th(OH)3+ + log_k -11 #09GRI/RIB + delta_h 125.623 kJ/mol # + # Enthalpy of formation: -1500.554 kJ/mol + + ++2.000Th+4 -2.000H+ +2.000H2O = Th2(OH)2+6 + log_k -5.9 #09RAN/FUG + delta_h 58.3 kJ/mol #09RAN/FUG + # Enthalpy of formation: -2050.76 kJ/mol + + ++4.000Th+4 -8.000H+ +8.000H2O = Th4(OH)8+8 + log_k -20.4 #09RAN/FUG + delta_h 243 kJ/mol #09RAN/FUG + # Enthalpy of formation: -5118.44 kJ/mol + + ++1.000Th+4 +1.000F- = ThF+3 + log_k 8.87 #09RAN/FUG + delta_h -0.4 kJ/mol #09RAN/FUG + # Enthalpy of formation: -1104.45 kJ/mol + + ++1.000Th+4 +2.000F- = ThF2+2 + log_k 15.63 #09RAN/FUG + delta_h -3.3 kJ/mol #09RAN/FUG + # Enthalpy of formation: -1442.7 kJ/mol + + ++1.000Th+4 +3.000F- = ThF3+ + log_k 20.67 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +4.000F- = ThF4 + log_k 25.58 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000Cl- = ThCl+3 + log_k 1.7 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +1.000SO4-2 = Th(SO4)+2 + log_k 6.17 #09RAN/FUG + delta_h 20.92 kJ/mol #09RAN/FUG + # Enthalpy of formation: -1657.12 kJ/mol + + ++1.000Th+4 +2.000SO4-2 = Th(SO4)2 + log_k 9.69 #09RAN/FUG + delta_h 40.38 kJ/mol #09RAN/FUG + # Enthalpy of formation: -2547 kJ/mol + + ++1.000Th+4 +1.000NO3- = Th(NO3)+3 + log_k 1.3 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 +5.000CO3-2 = Th(CO3)5-6 + log_k 31 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++6.000Th+4 -15.000H+ +15.000H2O = Th6(OH)15+9 + log_k -36.8 #09RAN/FUG + delta_h 472.8 kJ/mol #09RAN/FUG + # Enthalpy of formation: -8426.85 kJ/mol + + ++1.000Th+4 -3.000H+ +1.000CO3-2 +3.000H2O = Th(OH)3(CO3)- + log_k -3.7 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Th+4 -4.000H+ +4.000H2O = Th(OH)4 + log_k -17.4 #09RAN/FUG + delta_h 152.688 kJ/mol # + # Enthalpy of formation: -1759.319 kJ/mol + + ++1.000UO2+2 -1.000H+ +1.000H2O = UO2(OH)+ + log_k -5.25 #03GUI/FAN + delta_h 43.458 kJ/mol # + # Enthalpy of formation: -1261.372 kJ/mol + + ++2.000UO2+2 -1.000H+ +1.000H2O = (UO2)2(OH)+3 + log_k -2.7 #92GRE/FUG + delta_h 14.354 kJ/mol # + # Enthalpy of formation: -2309.476 kJ/mol + + ++2.000UO2+2 -2.000H+ +2.000H2O = (UO2)2(OH)2+2 + log_k -5.62 #92GRE/FUG + delta_h 37.595 kJ/mol # + # Enthalpy of formation: -2572.065 kJ/mol + + ++3.000UO2+2 -5.000H+ +5.000H2O = (UO2)3(OH)5+ + log_k -15.55 #92GRE/FUG + delta_h 97.063 kJ/mol # + # Enthalpy of formation: -4389.086 kJ/mol + + ++3.000UO2+2 -7.000H+ +7.000H2O = (UO2)3(OH)7- + log_k -32.2 #92SAN/BRU + delta_h 229.868 kJ/mol # + # Enthalpy of formation: -4827.942 kJ/mol + + ++1.000UO2+2 -2.000H+ +2.000H2O = UO2(OH)2 + log_k -12.15 #03GUI/FAN + delta_h 111.16 kJ/mol # + # Enthalpy of formation: -1479.5 kJ/mol 82WAG/EVA + + ++1.000UO2+2 -3.000H+ +3.000H2O = UO2(OH)3- + log_k -20.25 #03GUI/FAN + delta_h 148.06 kJ/mol #Estimated by linear correlations + # Enthalpy of formation: -1728.43 kJ/mol + + ++1.000UO2+2 -4.000H+ +4.000H2O = UO2(OH)4-2 + log_k -32.4 #03GUI/FAN + delta_h 156.138 kJ/mol # + # Enthalpy of formation: -2006.182 kJ/mol + + ++1.000UO2+2 +1.000SO4-2 = UO2(SO4) + log_k 3.15 #03GUI/FAN + delta_h 19.5 kJ/mol #03GUI/FAN + # Enthalpy of formation: -1908.84 kJ/mol + + ++1.000UO2+2 +2.000SO4-2 = UO2(SO4)2-2 + log_k 4.14 #03GUI/FAN + delta_h 35.1 kJ/mol #03GUI/FAN + # Enthalpy of formation: -2802.58 kJ/mol + + ++1.000UO2+2 +1.000Cl- = UO2Cl+ + log_k 0.17 #92GRE/FUG + delta_h 8 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1178.08 kJ/mol + + ++1.000UO2+2 +2.000Cl- = UO2Cl2 + log_k -1.1 #92GRE/FUG + delta_h 15 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1338.16 kJ/mol + + ++1.000UO2+2 +1.000F- = UO2F+ + log_k 5.16 #03GUI/FAN + delta_h 1.7 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1352.65 kJ/mol + + ++1.000UO2+2 +2.000F- = UO2F2 + log_k 8.83 #03GUI/FAN + delta_h 2.1 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1687.6 kJ/mol + + ++1.000UO2+2 +3.000F- = UO2F3- + log_k 10.9 #03GUI/FAN + delta_h 2.35 kJ/mol #92GRE/FUG + # Enthalpy of formation: -2022.7 kJ/mol + + ++1.000UO2+2 +4.000F- = UO2F4-2 + log_k 11.84 #03GUI/FAN + delta_h 0.29 kJ/mol #92GRE/FUG + # Enthalpy of formation: -2360.11 kJ/mol + + ++1.000UO2+2 +1.000Br- = UO2Br+ + log_k 0.22 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000NO3- = UO2(NO3)+ + log_k 0.3 #92GRE/FUG + delta_h 3.9 kJ/mol #08RAO/TIA + # Enthalpy of formation: -1221.95 kJ/mol + + ++1.000UO2+2 +2.000CO3-2 = UO2(CO3)2-2 + log_k 16.61 #03GUI/FAN + delta_h 18.5 kJ/mol #92GRE/FUG + # Enthalpy of formation: -2350.96 kJ/mol + + ++1.000UO2+2 +3.000CO3-2 = UO2(CO3)3-4 + log_k 21.84 #03GUI/FAN + delta_h -39.2 kJ/mol # + # Enthalpy of formation: -3083.89 kJ/mol + + ++1.000UO2+2 +1.000S2O3-2 = UO2(S2O3) + log_k 2.8 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000UO2+2 +6.000CO3-2 = (UO2)3(CO3)6-6 + log_k 54 #92GRE/FUG + delta_h -62.7 kJ/mol #92GRE/FUG + # Enthalpy of formation: -7171.08 kJ/mol + + ++1.000UO2+2 +1.000CO3-2 = UO2(CO3) + log_k 9.94 #03GUI/FAN + delta_h 5 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1689.23 kJ/mol + + ++1.000UO2+2 +1.000H2(PO4)- = UO2(H2PO4)+ + log_k 3.26 #92GRE/FUG + delta_h -15.34 kJ/mol # + # Enthalpy of formation: -2336.94 kJ/mol + + ++1.000UO2+2 +2.000H2(PO4)- = UO2(H2PO4)2 + log_k 4.92 #92GRE/FUG + delta_h -51.871 kJ/mol # + # Enthalpy of formation: -6902.925 kJ/mol + + ++1.000UO2+2 -2.000H+ +1.000H2(PO4)- = UO2(PO4)- + log_k -6.33 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 -1.000H+ +1.000H2(PO4)- = UO2(HPO4) + log_k 0.03 #92GRE/FUG + delta_h 2.795 kJ/mol # + # Enthalpy of formation: -4408.507 kJ/mol + + ++1.000UO2+2 +1.000H+ +1.000H2(PO4)- = UO2(H3PO4)+2 + log_k 2.9 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000H+ +2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+ + log_k 5.93 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000SO3-2 = UO2(SO3) + log_k 6.6 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 +1.000NpO2+2 +6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 + log_k 53.59 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (UO2)2(CO3)(OH)3- + log_k -0.86 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++3.000UO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (UO2)3(CO3)(OH)3+ + log_k 0.66 #92GRE/FUG + delta_h 81.159 kJ/mol # + # Enthalpy of formation: -4361.23 kJ/mol + + ++3.000UO2+2 -4.000H+ +4.000H2O = (UO2)3(OH)4+2 + log_k -11.9 #92GRE/FUG + delta_h 84.264 kJ/mol # + # Enthalpy of formation: -4251.906 kJ/mol + + ++4.000UO2+2 -7.000H+ +7.000H2O = (UO2)4(OH)7+ + log_k -21.9 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 -1.000H+ +1.000H2O = PuO2(OH)+ + log_k -5.5 #01LEM/FUG + delta_h 28 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1079.866 kJ/mol + + ++1.000PuO2+2 -2.000H+ +2.000H2O = PuO2(OH)2 + log_k -13.2 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000PuO2+2 -2.000H+ +2.000H2O = (PuO2)2(OH)2+2 + log_k -7.5 #01LEM/FUG + delta_h 43.583 kJ/mol # + # Enthalpy of formation: -2172.149 kJ/mol + + ++1.000PuO2+2 +1.000CO3-2 = PuO2(CO3) + log_k 9.5 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +2.000CO3-2 = PuO2(CO3)2-2 + log_k 14.7 #03GUI/FAN + delta_h -27 kJ/mol #03GUI/FAN + # Enthalpy of formation: -2199.496 kJ/mol + + ++1.000PuO2+2 +3.000CO3-2 = PuO2(CO3)3-4 + log_k 18 #03GUI/FAN + delta_h -38.6 kJ/mol #03GUI/FAN + # Enthalpy of formation: -2886.326 kJ/mol + + ++3.000PuO2+2 +6.000CO3-2 = (PuO2)3(CO3)6-6 + log_k 46.02 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000UO2+2 +1.000PuO2+2 +6.000CO3-2 = PuO2(CO3)6(UO2)2-6 + log_k 53.48 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000Cl- = PuO2Cl+ + log_k 0.23 #03GUI/FAN + delta_h 4.187 kJ/mol # + # Enthalpy of formation: -984.929 kJ/mol + + ++1.000PuO2+2 +2.000Cl- = PuO2Cl2 + log_k -1.15 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+2 +1.000F- = PuO2F+ + log_k 4.56 #01LEM/FUG + delta_h -3.653 kJ/mol # + # Enthalpy of formation: -1161.039 kJ/mol + + ++1.000PuO2+2 +2.000F- = PuO2F2 + log_k 7.25 #01LEM/FUG + delta_h 1.208 kJ/mol # + # Enthalpy of formation: -1491.528 kJ/mol + + ++1.000PuO2+2 +3.000F- = PuO2F3- + log_k 9.59 #85SAW/CHA + delta_h 2.401 kJ/mol # + # Enthalpy of formation: -1825.685 kJ/mol + + ++1.000PuO2+2 +1.000SO4-2 = PuO2(SO4) + log_k 3.38 #01LEM/FUG + delta_h 16.1 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1715.276 kJ/mol + + ++1.000PuO2+2 +2.000SO4-2 = PuO2(SO4)2-2 + log_k 4.4 #01LEM/FUG + delta_h 43 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2597.716 kJ/mol + + ++1.000PuO2+2 +1.000e- = PuO2+ + log_k 15.82 # + delta_h -88.091 kJ/mol #01LEM/FUG + # Enthalpy of formation: -910.127 kJ/mol + + ++1.000PuO2+ +3.000CO3-2 = PuO2(CO3)3-5 + log_k 5.03 # + delta_h -19.11 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2954.927 kJ/mol + + ++1.000PuO2+ +1.000SO4-2 = PuO2(SO4)- + log_k 0.44 #In analogy to NpO2)(SO4)- + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+ +1.000F- = PuO2F + log_k 1.2 #In analogy to NpO2)F + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000PuO2+ -1.000H+ +1.000H2(PO4)- = PuO2(HPO4)- + log_k -4.86 #NEA Guidelines in 01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 -1.000H+ +1.000H2O = Pu(OH)+3 + log_k 0.6 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 36 kJ/mol #01LEM/FUG + # Enthalpy of formation: -789.725 kJ/mol + + ++1.000Pu+4 -2.000H+ +2.000H2O = Pu(OH)2+2 + log_k 0.6 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 49.569 kJ/mol # + # Enthalpy of formation: -1061.986 kJ/mol + + ++1.000Pu+4 -3.000H+ +3.000H2O = Pu(OH)3+ + log_k -2.3 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 68.543 kJ/mol # + # Enthalpy of formation: -1328.842 kJ/mol + + ++1.000Pu+4 -4.000H+ +4.000H2O = Pu(OH)4 + log_k -8.5 #03GUI/FAN + delta_h 99.049 kJ/mol # + # Enthalpy of formation: -1584.166 kJ/mol + + ++1.000Pu+4 +5.000CO3-2 = Pu(CO3)5-6 + log_k 35.65 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +4.000CO3-2 = Pu(CO3)4-4 + log_k 37 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000SO4-2 = Pu(SO4)+2 + log_k 6.89 #01LEM/FUG + delta_h 13.753 kJ/mol # + # Enthalpy of formation: -1435.482 kJ/mol + + ++1.000Pu+4 +2.000SO4-2 = Pu(SO4)2 + log_k 11.14 #01LEM/FUG + delta_h 43.906 kJ/mol # + # Enthalpy of formation: -2314.669 kJ/mol + + ++1.000Pu+4 +1.000Cl- = PuCl+3 + log_k 1.8 #01LEM/FUG + delta_h 19.82 kJ/mol # + # Enthalpy of formation: -687.155 kJ/mol + + ++1.000Pu+4 +1.000F- = PuF+3 + log_k 8.84 #01LEM/FUG + delta_h 9.1 kJ/mol #01LEM/FUG + # Enthalpy of formation: -866.145 kJ/mol + + ++1.000Pu+4 +2.000F- = PuF2+2 + log_k 15.7 #01LEM/FUG + delta_h 11 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1199.595 kJ/mol + + ++1.000Pu+4 +1.000I- = PuI+3 + log_k 1.62 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000NO3- = Pu(NO3)+3 + log_k 1.95 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000Br- = PuBr+3 + log_k 1.6 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +3.000F- = PuF3+ + log_k 20.11 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+4 +1.000e- = Pu+3 + log_k 17.69 # + delta_h -51.895 kJ/mol # + # Enthalpy of formation: -591.79 kJ/mol 01LEM/FUG + + ++1.000Pu+3 -1.000H+ +1.000H2O = Pu(OH)+2 + log_k -6.9 #01LEM/FUG + delta_h 78.274 kJ/mol # + # Enthalpy of formation: -799.346 kJ/mol + + ++1.000Pu+3 -2.000H+ +2.000H2O = Pu(OH)2+ + log_k -15.9 #80ALL/KIP + delta_h 150.342 kJ/mol # + # Enthalpy of formation: -1013.108 kJ/mol + + ++1.000Pu+3 -3.000H+ +3.000H2O = Pu(OH)3 + log_k -25.3 #80ALL/KIP + delta_h 227.54 kJ/mol # + # Enthalpy of formation: -1221.74 kJ/mol + + ++1.000Pu+3 +1.000CO3-2 = Pu(CO3)+ + log_k 7.64 #Estimated by correlation with An(III) in function of ionic radii + delta_h 152.754 kJ/mol # + # Enthalpy of formation: -1114.266 kJ/mol + + ++1.000Pu+3 +2.000CO3-2 = Pu(CO3)2- + log_k 12.54 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +3.000CO3-2 = Pu(CO3)3-3 + log_k 16.4 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000SO4-2 = Pu(SO4)+ + log_k 3.91 #01LEM/FUG + delta_h 17.24 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1483.89 kJ/mol + + ++1.000Pu+3 +2.000SO4-2 = Pu(SO4)2- + log_k 5.7 #01LEM/FUG + delta_h 11.88 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2398.59 kJ/mol + + ++1.000Pu+3 +1.000I- = PuI+2 + log_k 1.1 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 -1.000H+ +1.000H2(PO4)- = Pu(HPO4)+ + log_k -1.82 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 -2.000H+ +2.000H2(PO4)- = Pu(HPO4)2- + log_k -5.46 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pu+3 +1.000NO3- = Pu(NO3)+2 + log_k 1.33 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000e- = U+3 + log_k -9.35 #92GRE/FUG + delta_h 102.1 kJ/mol #92GRE/FUG + # Enthalpy of formation: -489.1 kJ/mol + + ++1.000UO2+2 +4.000H+ +2.000e- -2.000H2O = U+4 + log_k 9.04 #92GRE/FUG + delta_h -143.86 kJ/mol # + # Enthalpy of formation: -591.2 kJ/mol 92GRE/FUG + + ++1.000U+4 -1.000H+ +1.000H2O = U(OH)+3 + log_k -0.54 #92GRE/FUG + delta_h 46.91 kJ/mol # + # Enthalpy of formation: -830.12 kJ/mol + + ++1.000U+4 -4.000H+ +4.000H2O = U(OH)4 + log_k -10 #03GUI/FAN + delta_h 109.881 kJ/mol # + # Enthalpy of formation: -1624.639 kJ/mol + + ++1.000U+4 +5.000CO3-2 = U(CO3)5-6 + log_k 34 #03GUI/FAN + delta_h -20 kJ/mol #03GUI/FAN + # Enthalpy of formation: -3987.35 kJ/mol + + ++1.000U+4 +1.000SO4-2 = U(SO4)+2 + log_k 6.58 #92GRE/FUG + delta_h 8 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1492.54 kJ/mol + + ++1.000U+4 +2.000SO4-2 = U(SO4)2 + log_k 10.51 #92GRE/FUG + delta_h 32.7 kJ/mol #92GRE/FUG + # Enthalpy of formation: -2377.18 kJ/mol + + ++1.000U+4 +1.000Cl- = UCl+3 + log_k 1.72 #92GRE/FUG + delta_h -19 kJ/mol #92GRE/FUG + # Enthalpy of formation: -777.28 kJ/mol + + ++1.000U+4 +1.000Br- = UBr+3 + log_k 1.46 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000F- = UF+3 + log_k 9.42 #03GUI/FAN + delta_h -5.6 kJ/mol #92GRE/FUG + # Enthalpy of formation: -932.15 kJ/mol + + ++1.000U+4 +2.000F- = UF2+2 + log_k 16.56 #03GUI/FAN + delta_h -3.5 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1265.4 kJ/mol + + ++1.000U+4 +3.000F- = UF3+ + log_k 21.89 #03GUI/FAN + delta_h 0.5 kJ/mol #92GRE/FUG + # Enthalpy of formation: -1596.75 kJ/mol + + ++1.000U+4 +4.000F- = UF4 + log_k 26.34 #03GUI/FAN + delta_h -8.429 kJ/mol # + # Enthalpy of formation: -1941.029 kJ/mol + + ++1.000U+4 +5.000F- = UF5- + log_k 27.73 #03GUI/FAN + delta_h -11.624 kJ/mol # + # Enthalpy of formation: -2279.574 kJ/mol + + ++1.000U+4 +6.000F- = UF6-2 + log_k 29.8 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000I- = UI+3 + log_k 1.25 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +1.000NO3- = U(NO3)+3 + log_k 1.47 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +2.000NO3- = U(NO3)2+2 + log_k 2.3 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000U+4 +4.000CO3-2 = U(CO3)4-4 + log_k 35.12 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000UO2+2 +1.000e- = UO2+ + log_k 1.48 # + delta_h -6.127 kJ/mol # + # Enthalpy of formation: -1025.127 kJ/mol + + ++1.000UO2+ +3.000CO3-2 = UO2(CO3)3-5 + log_k 6.95 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000e- = Np+3 + log_k 3.7 # + delta_h 28.838 kJ/mol # + # Enthalpy of formation: -527.184 kJ/mol 01LEM/FUG + + ++1.000Np+3 -1.000H+ +1.000H2O = Np(OH)+2 + log_k -6.8 #01LEM/FUG + delta_h 77.089 kJ/mol # + # Enthalpy of formation: -735.925 kJ/mol + + ++1.000Np+3 -2.000H+ +2.000H2O = Np(OH)2+ + log_k -17 #80ALL/KIP + delta_h 155.529 kJ/mol # + # Enthalpy of formation: -943.315 kJ/mol + + ++1.000Np+3 -3.000H+ +3.000H2O = Np(OH)3 + log_k -27 #80ALL/KIP + delta_h 235.824 kJ/mol # + # Enthalpy of formation: -1148.85 kJ/mol + + ++1.000Np+3 +1.000CO3-2 = Np(CO3)+ + log_k 7.67 #Estimated by correlation with An(III) in function of ionic radii + delta_h 156.37 kJ/mol # + # Enthalpy of formation: -1046.044 kJ/mol + + ++1.000Np+4 +4.000CO3-2 = Np(CO3)4-4 + log_k 36.68 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +5.000CO3-2 = Np(CO3)5-6 + log_k 35.61 #01LEM/FUG + delta_h -1.612 kJ/mol # + # Enthalpy of formation: -3933.784 kJ/mol + + ++1.000Np+4 +1.000SO4-2 = Np(SO4)+2 + log_k 6.85 #01LEM/FUG + delta_h 29.84 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1435.522 kJ/mol 01LEM/FUG + + ++1.000Np+4 +2.000SO4-2 = Np(SO4)2 + log_k 11.05 #01LEM/FUG + delta_h 55.38 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2319.322 kJ/mol + + ++1.000Np+4 +1.000Cl- = NpCl+3 + log_k 1.5 #01LEM/FUG + delta_h 24.173 kJ/mol # + # Enthalpy of formation: -698.929 kJ/mol + + ++1.000Np+4 +1.000F- = NpF+3 + log_k 8.96 #01LEM/FUG + delta_h 1.5 kJ/mol #01LEM/FUG + # Enthalpy of formation: -889.872 kJ/mol + + ++1.000Np+4 +2.000F- = NpF2+2 + log_k 15.7 #01LEM/FUG + delta_h 15.93 kJ/mol # + # Enthalpy of formation: -1210.792 kJ/mol + + ++1.000Np+4 +3.000F- = NpF3+ + log_k 20.05 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +4.000F- = NpF4 + log_k 25.95 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000I- = NpI+3 + log_k 1.5 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 +1.000NO3- = Np(NO3)+3 + log_k 1.9 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Np+4 -3.000H+ +1.000CO3-2 +3.000H2O = Np(CO3)(OH)3- + log_k 3.82 #93ERI/NDA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +1.000e- = NpO2+ + log_k 19.59 # + delta_h -117.448 kJ/mol # + # Enthalpy of formation: -978.181 kJ/mol 01LEM/FUG + + ++1.000NpO2+ -1.000H+ +1.000H2O = NpO2(OH) + log_k -11.3 #01LEM/FUG + delta_h 64.785 kJ/mol # + # Enthalpy of formation: -1199.226 kJ/mol + + ++1.000NpO2+ +1.000CO3-2 = NpO2(CO3)- + log_k 4.96 #01LEM/FUG + delta_h 59.904 kJ/mol # + # Enthalpy of formation: -1593.507 kJ/mol + + ++1.000NpO2+ +2.000CO3-2 = NpO2(CO3)2-3 + log_k 6.53 #01LEM/FUG + delta_h 39.027 kJ/mol # + # Enthalpy of formation: -2289.614 kJ/mol + + ++1.000NpO2+ +3.000CO3-2 = NpO2(CO3)3-5 + log_k 5.5 # + delta_h -13.249 kJ/mol # + # Enthalpy of formation: -3017.12 kJ/mol 01LEM/FUG + + ++1.000NpO2+ +1.000SO4-2 = NpO2(SO4)- + log_k 0.44 #01LEM/FUG + delta_h 23.2 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1864.321 kJ/mol + + ++1.000NpO2+ +1.000Cl- = NpO2Cl + log_k -0.93 #94NEC/KIM + delta_h 25.972 kJ/mol # + # Enthalpy of formation: -1119.289 kJ/mol + + ++1.000NpO2+ +1.000F- = NpO2F + log_k 1.2 #01LEM/FUG + delta_h 40.768 kJ/mol # + # Enthalpy of formation: -1272.763 kJ/mol + + ++1.000NpO2+2 +3.000CO3-2 = NpO2(CO3)3-4 + log_k 19.37 # + delta_h -41.9 kJ/mol # + # Enthalpy of formation: -2928.323 kJ/mol 01LEM/FUG + + ++1.000NpO2+2 -1.000H+ +1.000H2O = NpO2(OH)+ + log_k -5.1 #01LEM/FUG + delta_h 42.957 kJ/mol # + # Enthalpy of formation: -1103.606 kJ/mol + + ++1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2 + log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +1.000CO3-2 = NpO2(CO3) + log_k 9.32 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +2.000CO3-2 = NpO2(CO3)2-2 + log_k 16.52 #01LEM/FUG + delta_h 13.776 kJ/mol # + # Enthalpy of formation: -2197.417 kJ/mol + + ++3.000NpO2+2 +6.000CO3-2 = (NpO2)3(CO3)6-6 + log_k 49.84 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 +1.000SO4-2 = NpO2(SO4) + log_k 3.28 #01LEM/FUG + delta_h 16.7 kJ/mol #01LEM/FUG + # Enthalpy of formation: -1753.373 kJ/mol + + ++1.000NpO2+2 +2.000SO4-2 = NpO2(SO4)2-2 + log_k 4.7 #01LEM/FUG + delta_h 26 kJ/mol #01LEM/FUG + # Enthalpy of formation: -2653.413 kJ/mol + + ++1.000NpO2+2 +1.000Cl- = NpO2Cl+ + log_k 0.4 #01LEM/FUG + delta_h 8.387 kJ/mol # + # Enthalpy of formation: -1019.426 kJ/mol + + ++1.000NpO2+2 +1.000F- = NpO2F+ + log_k 4.57 #01LEM/FUG + delta_h 1.4 kJ/mol # + # Enthalpy of formation: -1194.683 kJ/mol + + ++1.000NpO2+2 +2.000F- = NpO2F2 + log_k 7.6 #01LEM/FUG + delta_h 4.321 kJ/mol # + # Enthalpy of formation: -1527.112 kJ/mol + + ++1.000NpO2+2 -1.000H+ +1.000H2(PO4)- = NpO2(HPO4) + log_k -1.01 #01LEM/FUG + delta_h 92.209 kJ/mol # + # Enthalpy of formation: -2071.124 kJ/mol + + ++1.000NpO2+2 +1.000NO3- = NpO2(NO3)+ + log_k 0.3 #logK value in analogy to UO2NO3+ + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000NpO2+2 -2.000H+ +1.000CO3-2 +2.000H2O = NpO2(CO3)(OH)2-2 + log_k -7.69 #99CHO/BRO + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000TcO(OH)2 +1.000H+ -1.000H2O = TcO(OH)+ + log_k 2.79 # + delta_h 4.02 kJ/mol #97NGU/LAN + # Enthalpy of formation: -459.47 kJ/mol + + ++1.000TcO(OH)2 -1.000H+ +1.000H2O = (TcO)(OH)3- + log_k -10.8 # + delta_h 39.03 kJ/mol #97NGU/LAN + # Enthalpy of formation: -996.12 kJ/mol + + ++1.000Eu+3 -1.000H+ +1.000H2O = Eu(OH)+2 + log_k -7.8 #95SPA/BRU + delta_h 79.824 kJ/mol # + # Enthalpy of formation: -811.337 kJ/mol + + ++1.000Eu+3 -2.000H+ +2.000H2O = Eu(OH)2+ + log_k -15.7 #07NEC/ALT + delta_h 144.521 kJ/mol # + # Enthalpy of formation: -1032.471 kJ/mol + + ++1.000Eu+3 -3.000H+ +3.000H2O = Eu(OH)3 + log_k -26.2 #07NEC/ALT + delta_h 226.86 kJ/mol # + # Enthalpy of formation: -1235.961 kJ/mol + + ++1.000Eu+3 +1.000CO3-2 = Eu(CO3)+ + log_k 7.9 #95SPA/BRU + delta_h 167.549 kJ/mol # + # Enthalpy of formation: -1113.013 kJ/mol + + ++1.000Eu+3 +1.000F- = EuF+2 + log_k 4.33 #07LUO/BYR + delta_h 24.956 kJ/mol # + # Enthalpy of formation: -915.725 kJ/mol + + ++1.000Eu+3 +2.000F- = EuF2+ + log_k 6.55 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.483 kJ/mol # + # Enthalpy of formation: -1254.548 kJ/mol + + ++1.000Eu+3 +1.000Br- = EuBr+2 + log_k 0.25 #95SPA/BRU + delta_h 16.223 kJ/mol # + # Enthalpy of formation: -710.518 kJ/mol + + ++1.000Eu+3 +2.000Br- = EuBr2+ + log_k -0.09 #95SPA/BRU + delta_h 26.498 kJ/mol # + # Enthalpy of formation: -821.653 kJ/mol + + ++1.000Eu+3 +2.000CO3-2 = Eu(CO3)2- + log_k 12.9 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000H+ +1.000CO3-2 = Eu(HCO3)+2 + log_k 12.43 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 -2.000H+ +1.000H2(PO4)- = Eu(PO4) + log_k -7.36 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 -4.000H+ +2.000H2(PO4)- = Eu(PO4)2-3 + log_k -18.46 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000SO4-2 = Eu(SO4)+ + log_k 3.5 #95SPA/BRU + delta_h 15.577 kJ/mol # + # Enthalpy of formation: -1499.094 kJ/mol + + ++1.000Eu+3 +2.000SO4-2 = Eu(SO4)2- + log_k 5.2 #95SPA/BRU + delta_h 27.787 kJ/mol # + # Enthalpy of formation: -2396.224 kJ/mol + + ++1.000Eu+3 -1.000H+ +1.000H2(PO4)- = Eu(HPO4)+ + log_k -1.51 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 -2.000H+ +2.000H2(PO4)- = Eu(HPO4)2- + log_k -4.82 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000H2(PO4)- = Eu(H2PO4)+2 + log_k 2.4 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Eu+3 +1.000Cl- = EuCl+2 + log_k 0.76 #Original data 01LUO/BYR and 04LUO/BYR + delta_h 21.929 kJ/mol # + # Enthalpy of formation: -750.482 kJ/mol + + ++1.000Eu+3 +2.000Cl- = EuCl2+ + log_k -0.05 #95SPA/BRU + delta_h 35.334 kJ/mol # + # Enthalpy of formation: -904.158 kJ/mol + + ++1.000Sm+3 -1.000H+ +1.000H2O = Sm(OH)+2 + log_k -7.9 #95SPA/BRU + delta_h 81.304 kJ/mol # + # Enthalpy of formation: -895.725 kJ/mol + + ++1.000Sm+3 +1.000Cl- = SmCl+2 + log_k 0.72 #Original data 01LUO/BYR and 07LUO/BYR + delta_h 22.277 kJ/mol # + # Enthalpy of formation: -836.002 kJ/mol + + ++1.000Sm+3 +1.000F- = SmF+2 + log_k 4.21 #07LUO/BYR + delta_h 24.18 kJ/mol # + # Enthalpy of formation: -1002.369 kJ/mol + + ++1.000Sm+3 +1.000Br- = SmBr+2 + log_k 0.23 #96FAL/REA + delta_h 17.023 kJ/mol # + # Enthalpy of formation: -795.586 kJ/mol + + ++1.000Sm+3 +1.000H+ +1.000CO3-2 = Sm(HCO3)+2 + log_k 12.43 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 +1.000NO3- = Sm(NO3)+2 + log_k 0.9 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -2.000H+ +1.000H2(PO4)- = Sm(PO4) + log_k -7.46 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -4.000H+ +2.000H2(PO4)- = Sm(PO4)2-3 + log_k -18.72 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -1.000H+ +1.000H2(PO4)- = Sm(HPO4)+ + log_k -1.61 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -2.000H+ +2.000H2(PO4)- = Sm(HPO4)2- + log_k -5.02 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 +1.000H2(PO4)- = Sm(H2PO4)+2 + log_k 2.35 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 -4.000H+ +4.000H2O = Sm(OH)4- + log_k -40.7 #07NEC/ALT + delta_h 298.594 kJ/mol # + # Enthalpy of formation: -1535.925 kJ/mol + + ++1.000Sm+3 -2.000H+ +2.000H2O = Sm(OH)2+ + log_k -15.7 #07NEC/ALT + delta_h 145.698 kJ/mol # + # Enthalpy of formation: -1117.161 kJ/mol + + ++1.000Sm+3 -3.000H+ +3.000H2O = Sm(OH)3 + log_k -26.2 #07NEC/ALT + delta_h 228.395 kJ/mol # + # Enthalpy of formation: -1320.294 kJ/mol + + ++1.000Sm+3 +1.000CO3-2 = Sm(CO3)+ + log_k 7.8 #95SPA/BRU + delta_h 163.392 kJ/mol # + # Enthalpy of formation: -1203.037 kJ/mol + + ++1.000Sm+3 +2.000CO3-2 = Sm(CO3)2- + log_k 12.8 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Sm+3 +1.000SO4-2 = Sm(SO4)+ + log_k 3.5 #95SPA/BRU + delta_h 16.575 kJ/mol # + # Enthalpy of formation: -1583.964 kJ/mol + + ++1.000Sm+3 +2.000SO4-2 = Sm(SO4)2- + log_k 5.2 #95SPA/BRU + delta_h 24.91 kJ/mol # + # Enthalpy of formation: -2484.969 kJ/mol + + +-1.000H+ +1.000Pd+2 +1.000H2O = Pd(OH)+ + log_k -1.86 #70NAB/KAL + delta_h 11.9 kJ/mol # + # Enthalpy of formation: -84.047 kJ/mol + + +-2.000H+ +1.000Pd+2 +2.000H2O = Pd(OH)2 + log_k -3.79 #70NAB/KAL + delta_h 15.293 kJ/mol # + # Enthalpy of formation: -366.483 kJ/mol + + +-3.000H+ +1.000Pd+2 +3.000H2O = Pd(OH)3- + log_k -15.93 #70NAB/KAL + delta_h 54.863 kJ/mol # + # Enthalpy of formation: -612.744 kJ/mol + + +-4.000H+ +1.000Pd+2 +4.000H2O = Pd(OH)4-2 + log_k -29.36 #70NAB/KAL + delta_h 118.563 kJ/mol # + # Enthalpy of formation: -834.874 kJ/mol + + ++1.000Pd+2 +1.000SO4-2 = Pd(SO4) + log_k 2.91 #87BRO/WAN + delta_h 4.596 kJ/mol # + # Enthalpy of formation: -714.86 kJ/mol + + ++1.000Pd+2 +2.000SO4-2 = Pd(SO4)2-2 + log_k 4.17 #82HOG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +1.000Cl- = PdCl+ + log_k 5.1 #99LOT/OCH + delta_h -24.542 kJ/mol # + # Enthalpy of formation: -1.739 kJ/mol + + ++1.000Pd+2 +2.000Cl- = PdCl2 + log_k 8.3 #99LOT/OCH + delta_h -47.297 kJ/mol # + # Enthalpy of formation: -191.573 kJ/mol + + ++1.000Pd+2 +3.000Cl- = PdCl3- + log_k 10.9 #99LOT/OCH + delta_h -77.344 kJ/mol # + # Enthalpy of formation: -388.7 kJ/mol + + ++1.000Pd+2 +4.000Cl- = PdCl4-2 + log_k 11.7 #99LOT/OCH + delta_h -112.469 kJ/mol # + # Enthalpy of formation: -590.906 kJ/mol + + ++1.000Pd+2 +1.000Br- = PdBr+ + log_k 5.77 #72ELD + delta_h -30.14 kJ/mol # + # Enthalpy of formation: 38.344 kJ/mol + + ++1.000Pd+2 +1.000NH3 = Pd(NH3)+2 + log_k 9.6 #68RAS/JOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +2.000NH3 = Pd(NH3)2+2 + log_k 18.5 #68RAS/JOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Pd+2 +1.000I- = PdI+ + log_k 10.4 #89BAE/McK + delta_h -58.201 kJ/mol # + # Enthalpy of formation: 74.902 kJ/mol + + ++1.000Pd+2 +2.000I- = PdI2 + log_k 14.5 #97BOU + delta_h -83.42 kJ/mol # + # Enthalpy of formation: -7.096 kJ/mol + + ++1.000Pd+2 +3.000I- = PdI3- + log_k 18.6 #97BOU + delta_h -121.75 kJ/mol # + # Enthalpy of formation: -102.207 kJ/mol + + ++1.000Pd+2 +4.000I- = PdI4-2 + log_k 24.64 # + delta_h -190.052 kJ/mol # + # Enthalpy of formation: -227.288 kJ/mol + + +-1.000H+ +1.000Am+3 +1.000H2O = Am(OH)+2 + log_k -7.2 #03GUI/FAN, 88STA/KIM, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 78.411 kJ/mol # + # Enthalpy of formation: -824.119 kJ/mol + + +-2.000H+ +1.000Am+3 +2.000H2O = Am(OH)2+ + log_k -15.1 #03GUI/FAN, 88STA/KIM, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 143.704 kJ/mol # + # Enthalpy of formation: -1044.656 kJ/mol + + +-3.000H+ +1.000Am+3 +3.000H2O = Am(OH)3 + log_k -26.2 #03GUI/FAN, 88STA/KIM, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 230.125 kJ/mol # + # Enthalpy of formation: -1244.065 kJ/mol + + ++1.000Am+3 +1.000CO3-2 = Am(CO3)+ + log_k 7.9 #recalculated from 03GUI/FAN + delta_h 158.156 kJ/mol # + # Enthalpy of formation: -1133.774 kJ/mol + + ++1.000Am+3 +2.000CO3-2 = Am(CO3)2- + log_k 12.6 #recalculated from 03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +3.000CO3-2 = Am(CO3)3-3 + log_k 14.6 #Recalculated from 03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000F- = AmF+2 + log_k 3.4 #03GUI/FAN + delta_h 27.134 kJ/mol # + # Enthalpy of formation: -924.916 kJ/mol + + ++1.000Am+3 +2.000F- = AmF2+ + log_k 5.8 #95SIL/BID + delta_h 22.32 kJ/mol # + # Enthalpy of formation: -1265.08 kJ/mol + + ++1.000Am+3 +1.000Cl- = AmCl+2 + log_k 0.24 #97KÖN/FAN + delta_h 25.106 kJ/mol # + # Enthalpy of formation: -758.674 kJ/mol + + ++1.000Am+3 +2.000Cl- = AmCl2+ + log_k -0.74 #97KÖN/FAN + delta_h 40.568 kJ/mol # + # Enthalpy of formation: -910.292 kJ/mol + + ++1.000Am+3 +1.000SO4-2 = Am(SO4)+ + log_k 3.3 #03GUI/FAN + delta_h 15.493 kJ/mol # + # Enthalpy of formation: -1510.547 kJ/mol + + ++1.000Am+3 +2.000SO4-2 = Am(SO4)2- + log_k 3.7 #03GUI/FAN + delta_h 20.927 kJ/mol # + # Enthalpy of formation: -2414.453 kJ/mol + + ++1.000Am+3 +1.000NO3- = Am(NO3)+2 + log_k 1.33 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 +1.000H2(PO4)- = Am(H2PO4)+2 + log_k 3 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Am+3 -1.000e- = Am+4 + log_k -44.21 # + delta_h 210.7 kJ/mol # + # Enthalpy of formation: -406 kJ/mol 95SIL/BID + + +-4.000H+ +1.000Am+3 -3.000e- +2.000H2O = AmO2+2 + log_k -85.35 # + delta_h 537.6 kJ/mol #95SIL/BID + # Enthalpy of formation: -650.76 kJ/mol + + +-4.000H+ +1.000Am+3 -2.000e- +2.000H2O = AmO2+ + log_k -58.37 # + delta_h 384.1 kJ/mol #95SIL/BID + # Enthalpy of formation: -804.26 kJ/mol + + +-1.000H+ +1.000Ra+2 +1.000H2O = Ra(OH)+ + log_k -13.49 # + delta_h 60.417 kJ/mol #85LAN/RIE + # Enthalpy of formation: -753.438 kJ/mol + + +-2.000H+ +1.000Ra+2 +2.000H2O = Ra(OH)2 + log_k -28.07 # + delta_h 112.197 kJ/mol # + # Enthalpy of formation: -987.488 kJ/mol + + ++1.000Ra+2 +1.000CO3-2 = Ra(CO3) + log_k 2.5 #99SCH + delta_h 4.496 kJ/mol # + # Enthalpy of formation: -1198.76 kJ/mol + + ++1.000Ra+2 +1.000SO4-2 = Ra(SO4) + log_k 2.76 # + delta_h 5.481 kJ/mol # + # Enthalpy of formation: -1431.884 kJ/mol + + ++1.000Ra+2 +1.000Cl- = RaCl+ + log_k -0.1 #85LAN/RIE + delta_h 2.479 kJ/mol # + # Enthalpy of formation: -692.626 kJ/mol + + ++1.000Ra+2 +1.000F- = RaF+ + log_k 0.48 #87BRO/WAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++2.000H+ +2.000e- +1.000SeO4-2 -1.000H2O = SeO3-2 + log_k 28.04 #05OLI/NOL + delta_h -189.49 kJ/mol # + # Enthalpy of formation: -507.16 kJ/mol 05OLI/NOL + + ++1.000Ho+3 +1.000Cl- = HoCl+2 + log_k 0.74 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h 22.013 kJ/mol # + # Enthalpy of formation: -852.109 kJ/mol + + ++1.000Ho+3 +1.000F- = HoF+2 + log_k 4.33 #07LUO/BYR + delta_h 25.761 kJ/mol # + # Enthalpy of formation: -1016.631 kJ/mol + + ++1.000Ho+3 +1.000CO3-2 = Ho(CO3)+ + log_k 8 #95SPA/BRU + delta_h 168.562 kJ/mol # + # Enthalpy of formation: -1213.71 kJ/mol + + ++1.000Ho+3 +2.000CO3-2 = Ho(CO3)2- + log_k 13.3 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000H+ +1.000Ho+3 +1.000CO3-2 = Ho(HCO3)+2 + log_k 12.5 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ho+3 +1.000SO4-2 = Ho(SO4)+ + log_k 3.4 #95SPA/BRU + delta_h 15.387 kJ/mol # + # Enthalpy of formation: -1600.995 kJ/mol + + ++1.000Ho+3 +2.000SO4-2 = Ho(SO4)2- + log_k 4.9 #95SPA/BRU + delta_h 23.67 kJ/mol # + # Enthalpy of formation: -2502.052 kJ/mol + + ++1.000Ho+3 +1.000NO3- = Ho(NO3)+2 + log_k 0.5 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Ho+3 +1.000H2(PO4)- = Ho(PO4) + log_k -6.96 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-4.000H+ +1.000Ho+3 +2.000H2(PO4)- = Ho(PO4)2-3 + log_k -17.82 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-1.000H+ +1.000Ho+3 +1.000H2(PO4)- = Ho(HPO4)+ + log_k -1.41 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-2.000H+ +1.000Ho+3 +2.000H2(PO4)- = Ho(HPO4)2- + log_k -4.52 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + ++1.000Ho+3 +1.000H2(PO4)- = Ho(H2PO4)+2 + log_k 2.3 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +-6.000H+ -6.000e- +1.000I- +3.000H2O = IO3- + log_k -111.56 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: -219.7 kJ/mol 92GRE/FUG + + ++2.000H+ +1.000Nb(OH)6- -2.000H2O = Nb(OH)4+ + log_k 6.64 #97PEI/NGU + delta_h -35.35 kJ/mol #97PEI/NGU + # Enthalpy of formation: -1389.355 kJ/mol + + ++1.000H+ +1.000Nb(OH)6- -1.000H2O = Nb(OH)5 + log_k 5.08 #97PEI/NGU + delta_h -13.39 kJ/mol #97PEI/NGU + # Enthalpy of formation: -1653.225 kJ/mol + + +-1.000H+ +1.000Nb(OH)6- +1.000H2O = Nb(OH)7-2 + log_k -8.88 #97PEI/NGU + delta_h 10.17 kJ/mol #97PEI/NGU + # Enthalpy of formation: -2201.325 kJ/mol + + ++2.000H+ +2.000e- +1.000SO4-2 -1.000H2O = SO3-2 + log_k -3.62 # + delta_h -7.55 kJ/mol # + # Enthalpy of formation: -631.06 kJ/mol 85GOL/PAR + + +-2.000H+ +1.000H2(PO4)- = PO4-3 + log_k -19.56 #89COX/WAG + #delta_h kJ/mol # + # Enthalpy of formation: -1284.4 kJ/mol 89COX/WAG + + + + +PHASES + +Ca(HPO4)(s) +Ca(HPO4) = +1.000Ca+2 -1.000H+ +1.000H2(PO4)- + log_k 0.3 #84NAN + delta_h -24.098 kJ/mol # + # Enthalpy of formation: -1821.502 kJ/mol + + +Ca(NO3)2(s) +Ca(NO3)2 = +1.000Ca+2 +2.000NO3- + log_k 5.89 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca2Fe2O5(s) +Ca2Fe2O5 = +2.000Ca+2 +2.000Fe+3 -10.000H+ +5.000H2O + log_k 56.76 # + delta_h -473.87 kJ/mol # + # Enthalpy of formation: -2138.3 kJ/mol + + +CaF2:6H2O(s) +CaF2:6H2O = +1.000Ca+2 +2.000F- +6.000H2O + log_k -5.48 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CaFe2O4(s) +CaFe2O4 = +1.000Ca+2 +2.000Fe+3 -8.000H+ +4.000H2O + log_k 21.24 #79ROB + delta_h -263.98 kJ/mol # + # Enthalpy of formation: -1520.34 kJ/mol + + +CaI2(s) +CaI2 = +1.000Ca+2 +2.000I- + log_k 22.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cd3(PO4)2(s) +Cd3(PO4)2 = +3.000Cd+2 -4.000H+ +2.000H2(PO4)- + log_k 8.97 # + delta_h -206.96 kJ/mol # + # Enthalpy of formation: -2626 kJ/mol 01BEN/JEM + + +CdO(s) +CdO = +1.000Cd+2 -2.000H+ +1.000H2O + log_k 15.1 # + delta_h -103.4 kJ/mol # + # Enthalpy of formation: -258.35 kJ/mol 89COX/WAG + + +Gypsum +CaSO4:2H2O = +1.000Ca+2 +1.000SO4-2 +2.000H2O + log_k -4.61 # + delta_h -1.05 kJ/mol # + # Enthalpy of formation: -2022.95 kJ/mol 87GAR/PAR + + +Cd(SO4)(cr) +Cd(SO4) = +1.000Cd+2 +1.000SO4-2 + log_k -0.16 # + delta_h -51.98 kJ/mol # + # Enthalpy of formation: -933.28 kJ/mol 82WAG/EVA + + +Fluorite +CaF2 = +1.000Ca+2 +2.000F- + log_k -10.6 # + delta_h 19.623 kJ/mol # + # Enthalpy of formation: -1233.323 kJ/mol + + +Chloroapatite +Ca5Cl(PO4)3 = +5.000Ca+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- + log_k 5.21 #68VAL/KOG + delta_h -132.541 kJ/mol # + # Enthalpy of formation: -6657.339 kJ/mol + + +Hydrophilite +CaCl2 = +1.000Ca+2 +2.000Cl- + log_k 11.77 # + delta_h -81.36 kJ/mol # + # Enthalpy of formation: -795.8 kJ/mol 98CHA + + +CaMg3(CO3)4(s) +CaMg3(CO3)4 = +1.000Ca+2 +3.000Mg+2 +4.000CO3-2 + log_k -30.81 # + delta_h -112.34 kJ/mol # + # Enthalpy of formation: -4532.58 kJ/mol 73HEM/ROB + + +Anapaite +Ca2Fe(PO4)2:4H2O = +2.000Ca+2 +1.000Fe+2 -4.000H+ +2.000H2(PO4)- +4.000H2O + log_k 5.02 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O = +6.000Ca+2 +2.000Al+3 -12.000H+ +3.000SO4-2 +38.000H2O + log_k 56.97 #10BLA/BOU + delta_h -379.83 kJ/mol # + # Enthalpy of formation: -17544.53 kJ/mol 10BLA/BOU + + +Hemicarboaluminate +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = +8.000Ca+2 +4.000Al+3 -26.000H+ +1.000CO3-2 +35.000H2O + log_k 173.2 #07MAT/LOT + delta_h -1188.595 kJ/mol # + # Enthalpy of formation: -15988.285 kJ/mol + + +Jennite +Ca9Si6O16(OH)10:6(H2O) = +9.000Ca+2 -18.000H+ +6.000H4(SiO4) +8.000H2O + log_k 147.33 #10BLA/BOU + delta_h -751.764 kJ/mol # + # Enthalpy of formation: -15189.04 kJ/mol 10BLA/BOU + + +Afwillite +Ca3Si2O4(OH)6 = +3.000Ca+2 -6.000H+ +2.000H4(SiO4) +2.000H2O + log_k 49.42 #10BLA/BOU + delta_h -269.228 kJ/mol # + # Enthalpy of formation: -4853.82 kJ/mol 10BLA/BOU + + +C4AH13 +Ca4Al2(OH)14:6H2O = +4.000Ca+2 +2.000Al+3 -14.000H+ +20.000H2O + log_k 103.65 #10BLA/BOU + delta_h -647.4 kJ/mol # + # Enthalpy of formation: -8318 kJ/mol 76HOU/STE + + +Katoite +Ca3Al2(SiO4)(OH)8 = +3.000Ca+2 +2.000Al+3 -12.000H+ +1.000H4(SiO4) +8.000H2O + log_k 71.16 #10BLA/BOU + delta_h -545.657 kJ/mol # + # Enthalpy of formation: -5907.977 kJ/mol + + +Stratlingite +Ca2Al2SiO3(OH)8:4H2O = +2.000Ca+2 +2.000Al+3 -10.000H+ +1.000H4(SiO4) +11.000H2O + log_k 49.66 #10BLA/BOU + delta_h -397.795 kJ/mol # + # Enthalpy of formation: -6370.329 kJ/mol + + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O = +2.000Ca+2 -4.000H+ +1.000H4(SiO4) +1.170H2O + log_k 36.95 #10BLA/BOU + delta_h -219.135 kJ/mol # + # Enthalpy of formation: -2662.48 kJ/mol 56NEW + + +Foshagite +Ca4Si3O9(OH)2:0.5H2O = +4.000Ca+2 -8.000H+ +3.000H4(SiO4) -0.500H2O + log_k 65.96 #10BLA/BOU + delta_h -380.237 kJ/mol # + # Enthalpy of formation: -6032.43 kJ/mol 56NEW + + +Xonotlite +Ca6Si6O17(OH)2 = +6.000Ca+2 -12.000H+ +6.000H4(SiO4) -5.000H2O + log_k 91.34 #10BLA/BOU + delta_h -573.864 kJ/mol # + # Enthalpy of formation: -10022.15 kJ/mol 56NEW + + +Gyrolite +Ca2Si3O7.5(OH):2H2O = +2.000Ca+2 -4.000H+ +3.000H4(SiO4) -1.500H2O + log_k 22.34 #10BLA/BOU + delta_h -122.847 kJ/mol # + # Enthalpy of formation: -4917.99 kJ/mol 10BLA/BOU + + +Okenite +CaSi2O5:2H2O = +1.000Ca+2 -2.000H+ +2.000H4(SiO4) -1.000H2O + log_k 9.18 # + delta_h -44.388 kJ/mol # + # Enthalpy of formation: -3135.17 kJ/mol 10BLA/BOU + + +Ca(Ox):H2O(s) +Ca(Ox):H2O = +1.000Ca+2 +1.000Ox-2 +1.000H2O + log_k -8.73 #05HUM/AND + delta_h 21.5 kJ/mol # + # Enthalpy of formation: -1680.99 kJ/mol + + +Ca(Ox):2H2O(s) +Ca(Ox):2H2O = +1.000Ca+2 +1.000Ox-2 +2.000H2O + log_k -8.3 #05HUM/AND + delta_h 25.2 kJ/mol # + # Enthalpy of formation: -1970.52 kJ/mol + + +Ca(Ox):3H2O(s) +Ca(Ox):3H2O = +1.000Ca+2 +1.000Ox-2 +3.000H2O + log_k -8.19 #05HUM/AND + delta_h 29.7 kJ/mol # + # Enthalpy of formation: -2260.85 kJ/mol + + +Ca3(Cit)2:4H2O(s) +Ca3(Cit)2:4H2O = +3.000Ca+2 +2.000Cit-3 +4.000H2O + log_k -17.9 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca(HIsa)2(cr) +Ca(HIsa)2 = +1.000Ca+2 +2.000HIsa- + log_k -6.4 #05HUM/AND + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca(HGlu)2(s) +Ca(HGlu)2 = +1.000Ca+2 +2.000HGlu- + log_k -4.19 #99VAN/GLA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Bassanite +CaSO4:0.5H2O = +1.000Ca+2 +1.000SO4-2 +0.500H2O + log_k -3.92 #06BLA/PIA + delta_h -17.358 kJ/mol # + # Enthalpy of formation: -1577.897 kJ/mol + + +Ca(s) +Ca = +1.000Ca+2 +2.000e- + log_k 96.85 # + delta_h -543 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +CaCO3:H2O(s) +CaCO3:H2O = +1.000Ca+2 +1.000CO3-2 +1.000H2O + log_k -7.6 #73HUL/TUR + delta_h -5.77 kJ/mol # + # Enthalpy of formation: -1498.29 kJ/mol 73HUL/TUR + + +Anorthite +CaAl2Si2O8 = +1.000Ca+2 +2.000Al+3 -8.000H+ +2.000H4(SiO4) + log_k 25.31 # + delta_h -314.358 kJ/mol # + # Enthalpy of formation: -4227.83 kJ/mol 99ARN/STE + + +Antarcticite +CaCl2:6H2O = +1.000Ca+2 +2.000Cl- +6.000H2O + log_k 3.94 # + delta_h 13.99 kJ/mol # + # Enthalpy of formation: -2606.13 kJ/mol 87GAR/PAR + + +CaCl2:4H2O(cr) +CaCl2:4H2O = +1.000Ca+2 +2.000Cl- +4.000H2O + log_k 5.35 # + delta_h -11.31 kJ/mol # + # Enthalpy of formation: -2009.17 kJ/mol 87GAR/PAR + + +Ca4Cl2(OH)6:13H2O(s) +Ca4Cl2(OH)6:13H2O = +4.000Ca+2 -6.000H+ +2.000Cl- +19.000H2O + log_k 68.73 #84HAR/MOL + delta_h -271.93 kJ/mol # + # Enthalpy of formation: -7665 kJ/mol 82WAG/EVA + + +Ca2Cl2(OH)2:H2O(s) +Ca2Cl2(OH)2:H2O = +2.000Ca+2 -2.000H+ +2.000Cl- +3.000H2O + log_k 26.53 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CaCl2:2H2O(cr) +CaCl2:2H2O = +1.000Ca+2 +2.000Cl- +2.000H2O + log_k 7.95 # + delta_h -44.79 kJ/mol # + # Enthalpy of formation: -1404.03 kJ/mol 87GAR/PAR + + +CaCl2:H2O(s) +CaCl2:H2O = +1.000Ca+2 +2.000Cl- +1.000H2O + log_k 7.85 # + delta_h -52.16 kJ/mol # + # Enthalpy of formation: -1110.83 kJ/mol 87GAR/PAR + + +Gaylussite +CaNa2(CO3)2:5H2O = +1.000Ca+2 +2.000Na+ +2.000CO3-2 +5.000H2O + log_k -9.43 #99KON/KON + delta_h 31.099 kJ/mol # + # Enthalpy of formation: -3834.389 kJ/mol + + +Ca4H(PO4)3:2.5H2O(s) +Ca4H(PO4)3:2.5H2O = +4.000Ca+2 -5.000H+ +3.000H2(PO4)- +2.500H2O + log_k 11.81 #84NAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CaCrO4(s) +CaCrO4 = +1.000Ca+2 +1.000CrO4-2 + log_k -3.15 #03DEA + delta_h -22.814 kJ/mol # + # Enthalpy of formation: -1399.186 kJ/mol + + +Ca6(Al(OH)6)2(CrO4)3:26H2O(s) +Ca6(Al(OH)6)2(CrO4)3:26H2O = +6.000Ca+2 +2.000Al+3 -12.000H+ +3.000CrO4-2 +38.000H2O + log_k 60.28 #00PER/PAL + delta_h -509.59 kJ/mol #00PER/PAL + # Enthalpy of formation: -17323.75 kJ/mol + + +Ca4Al2O6(CrO4):15H2O(s) +Ca4Al2O6(CrO4):15H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000CrO4-2 +21.000H2O + log_k 71.36 #01PER/PAL + delta_h -545.98 kJ/mol #01PER/PAL + # Enthalpy of formation: -9584.25 kJ/mol + + +Monosulfoaluminate +Ca4Al2(SO4)(OH)12:6H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000SO4-2 +18.000H2O + log_k 73.07 #10BLA/BOU + delta_h -539.4 kJ/mol # + # Enthalpy of formation: -8763.68 kJ/mol 10BLA/BOU + + +Monocarboaluminate +(CaO)3Al2O3:CaCO3:10.68H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000CO3-2 +16.680H2O + log_k 70.3 #95DAM/GLA + delta_h -515.924 kJ/mol # + # Enthalpy of formation: -8175.75 kJ/mol 10BLA/BOU + + +Friedel-salt +Ca4Al2(OH)12Cl2:4H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +2.000Cl- +16.000H2O + log_k 74.93 #10BLA/BOU + delta_h -486.2 kJ/mol # + # Enthalpy of formation: -7670.04 kJ/mol 76HOU/STE + + +C3AH6 +Ca3Al2(OH)12 = +3.000Ca+2 +2.000Al+3 -12.000H+ +12.000H2O + log_k 80.32 #10BLA/BOU + delta_h -584.26 kJ/mol # + # Enthalpy of formation: -5551.5 kJ/mol 99SCH/NAV + + +Chabazite +CaAl2Si4O12:6H2O = +1.000Ca+2 +2.000Al+3 -8.000H+ +4.000H4(SiO4) +2.000H2O + log_k 11.54 # + delta_h -209.796 kJ/mol # + # Enthalpy of formation: -7826.44 kJ/mol 09BLA + + +Gismondine +Ca2Al4Si4O16:9H2O = +2.000Ca+2 +4.000Al+3 -16.000H+ +4.000H4(SiO4) +9.000H2O + log_k 39.01 # + delta_h -477.046 kJ/mol # + # Enthalpy of formation: -11179.8 kJ/mol 89CHE/RIM + + +C4FH13 +Ca4Fe2(OH)14:6H2O = +4.000Ca+2 +2.000Fe+3 -14.000H+ +20.000H2O + log_k 95.16 # + delta_h -569.2 kJ/mol # + # Enthalpy of formation: -7417.4 kJ/mol 10BLA/BOU + + +C3FH6 +Ca3Fe2(OH)12 = +3.000Ca+2 +2.000Fe+3 -12.000H+ +12.000H2O + log_k 72.39 # + delta_h -509.37 kJ/mol # + # Enthalpy of formation: -4647.59 kJ/mol 10BLA/BOU + + +Ettringite-Fe +Ca6Fe2(SO4)3(OH)12:26H2O = +6.000Ca+2 +2.000Fe+3 -12.000H+ +3.000SO4-2 +38.000H2O + log_k 54.55 #10BLA/BOU + delta_h -343.754 kJ/mol # + # Enthalpy of formation: -16601.806 kJ/mol + + +Monosulfate-Fe +Ca4Fe2(SO4)(OH)12:6H2O = +4.000Ca+2 +2.000Fe+3 -12.000H+ +1.000SO4-2 +18.000H2O + log_k 66.05 #10BLA/BOU + delta_h -477.312 kJ/mol # + # Enthalpy of formation: -7846.968 kJ/mol + + +Tobermorite-14A +Ca5Si6O16.5(OH):10H2O = +5.000Ca+2 -10.000H+ +6.000H4(SiO4) +3.500H2O + log_k 62.94 #10BLA/BOU + delta_h -307.419 kJ/mol # + # Enthalpy of formation: -12175.15 kJ/mol 10BLA/BOU + + +Tobermorite-11A +Ca5Si6O16.5(OH):5H2O = +5.000Ca+2 -10.000H+ +6.000H4(SiO4) -1.500H2O + log_k 65.58 #10BLA/BOU + delta_h -372.499 kJ/mol # + # Enthalpy of formation: -10680.92 kJ/mol 00ZUE/FEH + + +Epsonite +Mg(SO4):7H2O = +1.000Mg+2 +1.000SO4-2 +7.000H2O + log_k -1.88 #84HAR/MOL + delta_h 10.99 kJ/mol # + # Enthalpy of formation: -3388.14 kJ/mol + + +Mg(NO3)2(s) +Mg(NO3)2 = +1.000Mg+2 +2.000NO3- + log_k 15.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mg(NO3)2:6H2O(s) +Mg(NO3)2:6H2O = +1.000Mg+2 +2.000NO3- +6.000H2O + log_k 2.58 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgBr2(s) +MgBr2 = +1.000Mg+2 +2.000Br- + log_k 27.8 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgBr2:6H2O(s) +MgBr2:6H2O = +1.000Mg+2 +2.000Br- +6.000H2O + log_k 5.22 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgCl2(s) +MgCl2 = +1.000Mg+2 +2.000Cl- + log_k 22.03 # + delta_h -159.54 kJ/mol # + # Enthalpy of formation: -641.62 kJ/mol 98CHA + + +MgCl2:2H2O(s) +MgCl2:2H2O = +1.000Mg+2 +2.000Cl- +2.000H2O + log_k 12.9 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgCl2:4H2O(s) +MgCl2:4H2O = +1.000Mg+2 +2.000Cl- +4.000H2O + log_k 7.44 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Bischofite +MgCl2:6H2O = +1.000Mg+2 +2.000Cl- +6.000H2O + log_k 4.46 #84HAR/MOL + delta_h -8.71 kJ/mol # + # Enthalpy of formation: -2507.43 kJ/mol + + +MgCl2:H2O(s) +MgCl2:H2O = +1.000Mg+2 +2.000Cl- +1.000H2O + log_k 16.22 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgI2(s) +MgI2 = +1.000Mg+2 +2.000I- + log_k 35 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mg(SO4)(s) +Mg(SO4) = +1.000Mg+2 +1.000SO4-2 + log_k 9.1 # + delta_h -114.55 kJ/mol # + # Enthalpy of formation: -1261.79 kJ/mol 98CHA + + +Hexahydrite +Mg(SO4):6H2O = +1.000Mg+2 +1.000SO4-2 +6.000H2O + log_k -1.64 #84HAR/MOL + delta_h -4.625 kJ/mol # + # Enthalpy of formation: -3086.695 kJ/mol + + +Mg(SO4):H2O(s) +Mg(SO4):H2O = +1.000Mg+2 +1.000SO4-2 +1.000H2O + log_k -0.12 #84HAR/MOL + delta_h -51.464 kJ/mol # + # Enthalpy of formation: -1610.706 kJ/mol + + +Talc +Mg3Si4O10(OH)2 = +3.000Mg+2 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 24.94 # + delta_h -210.356 kJ/mol # + # Enthalpy of formation: -5892.1 kJ/mol 01KAH/MAR + + +Hydrotalcite +Mg4Al2(OH)14:3H2O = +4.000Mg+2 +2.000Al+3 -14.000H+ +17.000H2O + log_k 73.74 #92ATK/GLA + delta_h -583.985 kJ/mol # + # Enthalpy of formation: -7219.925 kJ/mol + + +Magnesite(nat) +MgCO3 = +1.000Mg+2 +1.000CO3-2 + log_k -8.91 # + delta_h -24.29 kJ/mol # + # Enthalpy of formation: -1117.94 kJ/mol 99KON/KON + + +Mg(cr) +Mg = +1.000Mg+2 +2.000e- + log_k 79.78 # + delta_h -467 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Leonhardtite +MgSO4:4H2O = +1.000Mg+2 +1.000SO4-2 +4.000H2O + log_k -0.89 #80HAR/WEA + delta_h -24.03 kJ/mol # + # Enthalpy of formation: -2495.63 kJ/mol 74NAU/RYZ + + +Mg-oxychlorur +Mg2Cl(OH)3:4H2O = +2.000Mg+2 -3.000H+ +1.000Cl- +7.000H2O + log_k 26.03 #84HAR/MOL + delta_h -154.69 kJ/mol # + # Enthalpy of formation: -2947.2 kJ/mol 82WAG/EVA + + +Pentahydrite +MgSO4:5H2O = +1.000Mg+2 +1.000SO4-2 +5.000H2O + log_k -1.28 #80HAR/WEA + delta_h -14.187 kJ/mol # + # Enthalpy of formation: -2791.303 kJ/mol + + +Tachyhydrite +Mg2CaCl6:12H2O = +1.000Ca+2 +2.000Mg+2 +6.000Cl- +12.000H2O + log_k 17.38 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MgCrO4(s) +MgCrO4 = +1.000Mg+2 +1.000CrO4-2 + log_k -86.99 # + delta_h 437.6 kJ/mol # + # Enthalpy of formation: -1783.6 kJ/mol 95ROB/HEM + + +Lizardite +Mg3Si2O5(OH)4 = +3.000Mg+2 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k 32.84 # + delta_h -245.718 kJ/mol # + # Enthalpy of formation: -4363.5 kJ/mol 04EVA + + +Hydrotalcite-CO3 +Mg4Al2(OH)12CO3:2H2O = +4.000Mg+2 +2.000Al+3 -12.000H+ +1.000CO3-2 +14.000H2O + log_k 50.86 #03JOH/GLA + delta_h -542.565 kJ/mol # + # Enthalpy of formation: -7079.085 kJ/mol + + +Clinochlore +Mg5Al2Si3O10(OH)8 = +5.000Mg+2 +2.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O + log_k 61.72 # + delta_h -600.772 kJ/mol # + # Enthalpy of formation: -8909.59 kJ/mol 05VID/PAR + + +Amesite +Mg4Al4Si2O10(OH)8 = +4.000Mg+2 +4.000Al+3 -20.000H+ +2.000H4(SiO4) +10.000H2O + log_k 69.42 # + delta_h -766.388 kJ/mol # + # Enthalpy of formation: -9035.9 kJ/mol 05VID/PAR + + +Sudoite +Mg2Al4Si3O10(OH)8 = +2.000Mg+2 +4.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O + log_k 37.96 # + delta_h -530.892 kJ/mol # + # Enthalpy of formation: -8655.27 kJ/mol 05VID/PAR + + +Truscottite +Ca7Si12O29(OH)4:H2O = +7.000Ca+2 -14.000H+ +12.000H4(SiO4) -14.000H2O + log_k 77.08 # + delta_h -479.088 kJ/mol # + # Enthalpy of formation: -16854.62 kJ/mol 10BLA/BOU + + +C2SH(alpha) +Ca2(HSiO4)(OH) = +2.000Ca+2 -4.000H+ +1.000H4(SiO4) +1.000H2O + log_k 35.54 # + delta_h -198.104 kJ/mol # + # Enthalpy of formation: -2634.92 kJ/mol 10BLA/BOU + + +Jaffeite +Ca6(Si2O7)(OH)6 = +6.000Ca+2 -12.000H+ +2.000H4(SiO4) +5.000H2O + log_k 114.06 # + delta_h -636.768 kJ/mol # + # Enthalpy of formation: -6972.77 kJ/mol 10BLA/BOU + + +Montmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2 = +0.170Ca+2 +0.340Mg+2 +1.660Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 4.28 # + delta_h -155.01 kJ/mol # + # Enthalpy of formation: -5691.28 kJ/mol 10BLA/VIE + + +Montmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2 = +0.510Mg+2 +1.660Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 4.53 # + delta_h -159.32 kJ/mol # + # Enthalpy of formation: -5674.05 kJ/mol 10BLA/VIE + + +Beidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2 = +0.170Ca+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 5.55 # + delta_h -205.305 kJ/mol # + # Enthalpy of formation: -5740.24 kJ/mol 10BLA/VIE + + +Beidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2 = +0.170Mg+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 5.76 # + delta_h -209.375 kJ/mol # + # Enthalpy of formation: -5723.25 kJ/mol 10BLA/VIE + + +Saponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = +0.170Ca+2 +2.000Mg+2 +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 26.56 # + delta_h -256.775 kJ/mol # + # Enthalpy of formation: -5635.97 kJ/mol 10BLA/VIE + + +Saponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = +2.170Mg+2 +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 26.75 # + delta_h -260.845 kJ/mol # + # Enthalpy of formation: -5618.98 kJ/mol 10BLA/VIE + + +Saponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = +0.170Ca+2 +3.000Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 28.08 # + delta_h -263.555 kJ/mol # + # Enthalpy of formation: -6006.19 kJ/mol 10BLA/VIE + + +Saponite-Mg +Mg3.17Al0.34Si3.66O10(OH)2 = +3.170Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 28.29 # + delta_h -267.615 kJ/mol # + # Enthalpy of formation: -5989.21 kJ/mol 10BLA/VIE + + +Vermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = +0.430Ca+2 +3.000Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O + log_k 40 # + delta_h -376.408 kJ/mol # + # Enthalpy of formation: -6149.19 kJ/mol 10BLA/VIE + + +Vermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = +3.430Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O + log_k 38.61 # + delta_h -375.738 kJ/mol # + # Enthalpy of formation: -6117.18 kJ/mol 10BLA/VIE + + +HBeidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) +1.810H2O + log_k 2.73 # + delta_h -163.802 kJ/mol # + # Enthalpy of formation: -7053.686 kJ/mol + + +HBeidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = +0.170Mg+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) +1.970H2O + log_k 2.87 # + delta_h -167.402 kJ/mol # + # Enthalpy of formation: -7082.899 kJ/mol + + +HMontmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = +0.170Ca+2 +0.340Mg+2 +1.660Al+3 -6.000H+ +4.000H4(SiO4) +0.450H2O + log_k 1.46 # + delta_h -113.507 kJ/mol # + # Enthalpy of formation: -7004.726 kJ/mol + + +HMontmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = +0.510Mg+2 +1.660Al+3 -6.000H+ +4.000H4(SiO4) +0.610H2O + log_k 1.64 # + delta_h -117.347 kJ/mol # + # Enthalpy of formation: -7033.699 kJ/mol 10BLA/VIE + + +HSaponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2 +2.000Mg+2 +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.810H2O + log_k 23.74 # + delta_h -215.272 kJ/mol # + # Enthalpy of formation: -6949.416 kJ/mol 10BLA/VIE + + +HSaponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = +2.170Mg+2 +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.970H2O + log_k 23.86 # + delta_h -218.872 kJ/mol # + # Enthalpy of formation: -6978.629 kJ/mol 10BLA/VIE + + +HSaponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2 +3.000Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.810H2O + log_k 25.26 # + delta_h -222.052 kJ/mol # + # Enthalpy of formation: -7319.636 kJ/mol 10BLA/VIE + + +HSaponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = +3.170Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.970H2O + log_k 25.4 # + delta_h -225.642 kJ/mol # + # Enthalpy of formation: -7348.859 kJ/mol 10BLA/VIE + + +HVermiculite-Ca +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = +0.430Ca+2 +3.000Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) +3.890H2O + log_k 37.18 # + delta_h -334.906 kJ/mol # + # Enthalpy of formation: -7462.636 kJ/mol 10BLA/VIE + + +HVermiculite-Mg +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = +3.430Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) +4.050H2O + log_k 35.72 # + delta_h -333.766 kJ/mol # + # Enthalpy of formation: -7476.829 kJ/mol 10BLA/VIE + + +CSH1.6 +Ca1.6SiO3.6:2.58H2O = +1.600Ca+2 -3.200H+ +1.000H4(SiO4) +2.180H2O + log_k 28 #10BLA/BOU + delta_h -133.313 kJ/mol # + # Enthalpy of formation: -2819.79 kJ/mol 10BLA/BOU + + +CSH1.2 +Ca1.2SiO3.2:2.06H2O = +1.200Ca+2 -2.400H+ +1.000H4(SiO4) +1.260H2O + log_k 19.3 #10BLA/BOU + delta_h -88.6 kJ/mol # + # Enthalpy of formation: -2384.34 kJ/mol 10BLA/BOU + + +CSH0.8 +Ca0.8SiO2.8:1.54H2O = +0.800Ca+2 -1.600H+ +1.000H4(SiO4) +0.340H2O + log_k 11.05 #10BLA/BOU + delta_h -47.646 kJ/mol # + # Enthalpy of formation: -1945.13 kJ/mol 10BLA/BOU + + +Smectite MX80(5.441H2O) +(Ca0.01Na0.434K0.026)(Si3.612Al0.388)(Al1.608Fe0.184Fe0.038Mg0.228)O10(OH)2:5.441H2O = +0.010Ca+2 +0.228Mg+2 +0.026K+ +0.434Na+ +0.184Fe+3 +0.038Fe+2 +1.996Al+3 -7.552H+ +3.612H4(SiO4) +2.993H2O + log_k 6.97 # + delta_h -193.494 kJ/mol # + # Enthalpy of formation: -7249.68 kJ/mol 09GAI + + +Smectite MX80(4.184H2O) +(Ca0.01Na0.434K0.026)(Si3.612Al0.388)(Al1.608Fe0.184Fe0.038Mg0.228)O10(OH)2:4.183H2O = +0.010Ca+2 +0.228Mg+2 +0.026K+ +0.434Na+ +0.184Fe+3 +0.038Fe+2 +1.996Al+3 -7.552H+ +3.612H4(SiO4) +1.735H2O + log_k 6.73 # + delta_h -198.575 kJ/mol # + # Enthalpy of formation: -6885.31 kJ/mol 09GAI + + +Ripidolite +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = +0.011Ca+2 +2.964Mg+2 +0.215Fe+3 +1.712Fe+2 +2.483Al+3 -17.468H+ +2.633H4(SiO4) +7.468H2O + log_k 61.36 # + delta_h -633.375 kJ/mol # + # Enthalpy of formation: -8240.15 kJ/mol 09GAI + + +Antigorite +Mg48Si34O85(OH)62 = +48.000Mg+2 -96.000H+ +34.000H4(SiO4) +11.000H2O + log_k 500.16 # + delta_h -3822.746 kJ/mol # + # Enthalpy of formation: -71417.98 kJ/mol 98HOL/POL + + +SrCrO4(s) +SrCrO4 = +1.000Sr+2 +1.000CrO4-2 + log_k -4.65 #97MAR/SMI + delta_h -10.125 kJ/mol #97MAR/SMI + # Enthalpy of formation: -1419.775 kJ/mol + + +Sr(cr) +Sr = +1.000Sr+2 +2.000e- + log_k 98.79 # + delta_h -550.9 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Sr(OH)2:8H2O(s) +Sr(OH)2:8H2O = +1.000Sr+2 -2.000H+ +10.000H2O + log_k 24.32 #98FEL/DIX + delta_h -57 kJ/mol # + # Enthalpy of formation: -3352.2 kJ/mol 82WAG/EVA + + +SrSiO3(s) +SrSiO3 = +1.000Sr+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 13.16 # + delta_h -80.278 kJ/mol # + # Enthalpy of formation: -1645.986 kJ/mol 74NAU/RYZ + + +Sr2SiO4(s) +Sr2SiO4 = +2.000Sr+2 -4.000H+ +1.000H4(SiO4) + log_k 43.25 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sr5(PO4)3(OH)(s) +Sr5(PO4)3(OH) = +5.000Sr+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k 7.17 #05KIM/PAR + delta_h -261.63 kJ/mol # + # Enthalpy of formation: -6686.5 kJ/mol 95JEM/CHE + + +K2O(s) +K2O = +2.000K+ -2.000H+ +1.000H2O + log_k 84.11 # + delta_h -426.94 kJ/mol # + # Enthalpy of formation: -363.17 kJ/mol 98CHA + + +KBr(s) +KBr = +1.000K+ +1.000Br- + log_k 1.13 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +KI(s) +KI = +1.000K+ +1.000I- + log_k 1.74 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +K(NO3)(s) +K(NO3) = +1.000K+ +1.000NO3- + log_k -0.1 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +K(OH)(s) +K(OH) = +1.000K+ -1.000H+ +1.000H2O + log_k 24.6 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sylvite +KCl = +1.000K+ +1.000Cl- + log_k 0.87 # + delta_h 17.46 kJ/mol # + # Enthalpy of formation: -436.68 kJ/mol 98CHA + + +K(cr) +K = +1.000K+ +1.000e- + log_k 49.49 # + delta_h -252.14 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Sanidine +KAlSi3O8 = +1.000K+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k 0.58 # + delta_h -65.073 kJ/mol # + # Enthalpy of formation: -3965.73 kJ/mol 99ARN/STE + + +Muscovite +KAl3Si3O10(OH)2 = +1.000K+ +3.000Al+3 -10.000H+ +3.000H4(SiO4) + log_k 14.02 # + delta_h -276.122 kJ/mol # + # Enthalpy of formation: -5974.8 kJ/mol 95HAS/CYG + + +Carnallite +KMgCl3:6H2O = +1.000Mg+2 +1.000K+ +3.000Cl- +6.000H2O + log_k 4.33 #84HAR/MOL + delta_h 9.339 kJ/mol # + # Enthalpy of formation: -2944.699 kJ/mol 74NAU/RYZ + + +Kainite +KMgCl(SO4):3H2O = +1.000Mg+2 +1.000K+ +1.000SO4-2 +1.000Cl- +3.000H2O + log_k -0.19 #84HAR/MOL + delta_h -12.95 kJ/mol # + # Enthalpy of formation: -2640.1 kJ/mol 82WAG/EVA + + +Kalicinite +KHCO3 = +1.000K+ +1.000H+ +1.000CO3-2 + log_k -10.06 #84HAR/MOL + delta_h 34.95 kJ/mol # + # Enthalpy of formation: -962.32 kJ/mol 74NAU/RYZ + + +K-carbonate +K2CO3:1.5H2O = +2.000K+ +1.000CO3-2 +1.500H2O + log_k 3.03 #84HAR/MOL + delta_h -1.188 kJ/mol # + # Enthalpy of formation: -1607.067 kJ/mol + + +K-trona +K2NaH(CO3)2:2H2O = +2.000K+ +1.000Na+ +1.000H+ +2.000CO3-2 +2.000H2O + log_k -9.1 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Leonite +K2Mg(SO4)2:4H2O = +1.000Mg+2 +2.000K+ +2.000SO4-2 +4.000H2O + log_k -3.98 #84HAR/MOL + delta_h 15.29 kJ/mol # + # Enthalpy of formation: -3948.57 kJ/mol 74NAU/RYZ + + +Mercallite +KHSO4 = +1.000K+ +1.000H+ +1.000SO4-2 + log_k -1.4 #84HAR/MOL + delta_h -0.59 kJ/mol # + # Enthalpy of formation: -1160.89 kJ/mol 74NAU/RYZ + + +Picromerite +K2Mg(SO4)2:6H2O = +1.000Mg+2 +2.000K+ +2.000SO4-2 +6.000H2O + log_k -4.33 #84HAR/MOL + delta_h 33.487 kJ/mol # + # Enthalpy of formation: -4538.427 kJ/mol 74NAU/RYZ + + +Polyhalite +K2MgCa2(SO4)4:2H2O = +2.000Ca+2 +1.000Mg+2 +2.000K+ +4.000SO4-2 +2.000H2O + log_k -13.74 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Syngenite +K2Ca(SO4)2:6H2O = +1.000Ca+2 +2.000K+ +2.000SO4-2 +6.000H2O + log_k -7.45 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Arcanite +K2SO4 = +2.000K+ +1.000SO4-2 + log_k -1.85 # + delta_h 24.08 kJ/mol # + # Enthalpy of formation: -1437.7 kJ/mol 95ROB/HEM + + +KH2PO4(cr) +KH2PO4 = +1.000K+ +1.000H2(PO4)- + log_k -0.37 # + delta_h 19.686 kJ/mol #74NAU/RYZ + # Enthalpy of formation: -1574.426 kJ/mol + + +K2CO3(cr) +K2CO3 = +2.000K+ +1.000CO3-2 + log_k 5.41 # + delta_h -31.798 kJ/mol # + # Enthalpy of formation: -1147.712 kJ/mol + + +KAl(SO4)2:12H2O(s) +KAl(SO4)2:12H2O = +1.000K+ +1.000Al+3 +2.000SO4-2 +12.000H2O + log_k -6.68 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +KAl(SO4)2(s) +KAl(SO4)2 = +1.000K+ +1.000Al+3 +2.000SO4-2 + log_k 3.74 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +KFe3(CrO4)2(OH)6(cr) +KFe3(CrO4)2(OH)6 = +1.000K+ +3.000Fe+3 -6.000H+ +2.000CrO4-2 +6.000H2O + log_k -18.4 #95BAR/PAL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +KFe(CrO4)2:2H2O(s) +KFe(CrO4)2:2H2O = +1.000K+ +1.000Fe+3 +2.000CrO4-2 +2.000H2O + log_k -19.39 #98BAR/PAL + delta_h 27.54 kJ/mol #85BAR/PAL + # Enthalpy of formation: -2658.34 kJ/mol + + +Beidellite-K +K0.34Al2.34Si3.66O10(OH)2 = +0.340K+ +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 3.95 # + delta_h -186.822 kJ/mol # + # Enthalpy of formation: -5752.14 kJ/mol 10BLA/VIE + + +CeladoniteMg +KMgAlSi4O10(OH)2 = +1.000Mg+2 +1.000K+ +1.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 8.72 # + delta_h -114.516 kJ/mol # + # Enthalpy of formation: -5844.48 kJ/mol 98HOL/POW + + +CeladoniteFe +KFeAlSi4O10(OH)2 = +1.000K+ +1.000Fe+2 +1.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 3.72 # + delta_h -84.676 kJ/mol # + # Enthalpy of formation: -5497.32 kJ/mol 98HOL/POW + + +Montmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2 = +0.340Mg+2 +0.340K+ +1.660Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 2.45 # + delta_h -135.268 kJ/mol # + # Enthalpy of formation: -5704.44 kJ/mol 10BLA/VIE + + +Saponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2 = +2.000Mg+2 +0.340K+ +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 24.95 # + delta_h -238.292 kJ/mol # + # Enthalpy of formation: -5647.87 kJ/mol 10BLA/VIE + + +Saponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2 = +3.000Mg+2 +0.340K+ +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 26.48 # + delta_h -245.072 kJ/mol # + # Enthalpy of formation: -6018.09 kJ/mol 10BLA/VIE + + +Illite-Mg +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = +0.250Mg+2 +0.850K+ +2.350Al+3 -8.400H+ +3.400H4(SiO4) -1.600H2O + log_k 10.28 # + delta_h -221.061 kJ/mol # + # Enthalpy of formation: -5885.98 kJ/mol 10BLA/VIE + + +Illite-FeII +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = +0.850K+ +0.250Fe+2 +2.350Al+3 -8.400H+ +3.400H4(SiO4) -1.600H2O + log_k 8.76 # + delta_h -212.081 kJ/mol # + # Enthalpy of formation: -5800.71 kJ/mol 10BLA/VIE + + +illite-FeIII +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = +0.850K+ +0.250Fe+3 +2.600Al+3 -9.400H+ +3.150H4(SiO4) -0.600H2O + log_k 10.67 # + delta_h -253.442 kJ/mol # + # Enthalpy of formation: -5804.23 kJ/mol 10BLA/VIE + + +Illite-Al +K0.85Al2.85Si3.15O10(OH)2 = +0.850K+ +2.850Al+3 -9.400H+ +3.150H4(SiO4) -0.600H2O + log_k 11.62 # + delta_h -260.722 kJ/mol # + # Enthalpy of formation: -5919.3 kJ/mol 10BLA/VIE + + +Vermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2 = +3.000Mg+2 +0.860K+ +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O + log_k 35.36 # + delta_h -324.539 kJ/mol # + # Enthalpy of formation: -6184.41 kJ/mol 10BLA/VIE + + +HBeidellite-K +K0.34Al2.34Si3.66O10(OH)2:1.96H2O = +0.340K+ +2.340Al+3 -7.360H+ +3.660H4(SiO4) -0.680H2O + log_k 3.53 # + delta_h -176.312 kJ/mol # + # Enthalpy of formation: -6322.877 kJ/mol + + +HMontmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = +0.340Mg+2 +0.340K+ +1.660Al+3 -6.000H+ +4.000H4(SiO4) -2.040H2O + log_k 2.04 # + delta_h -124.758 kJ/mol # + # Enthalpy of formation: -6275.177 kJ/mol 10BLA/VIE + + +HSaponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = +2.000Mg+2 +0.340K+ +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -0.680H2O + log_k 24.53 # + delta_h -227.782 kJ/mol # + # Enthalpy of formation: -6218.607 kJ/mol 10BLA/VIE + + +HSaponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = +3.000Mg+2 +0.340K+ +0.340Al+3 -7.360H+ +3.660H4(SiO4) -0.680H2O + log_k 26.06 # + delta_h -234.562 kJ/mol # + # Enthalpy of formation: -6588.827 kJ/mol 10BLA/VIE + + +HVermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = +3.000Mg+2 +0.860K+ +0.860Al+3 -9.440H+ +3.140H4(SiO4) +1.400H2O + log_k 34.94 # + delta_h -314.029 kJ/mol # + # Enthalpy of formation: -6755.147 kJ/mol 10BLA/VIE + + +Thermonatrite +Na2(CO3):H2O = +2.000Na+ +1.000CO3-2 +1.000H2O + log_k 0.48 #84HAR/MOL + delta_h -12.04 kJ/mol # + # Enthalpy of formation: -1429.7 kJ/mol 82VAN + + +Dawsonite +NaAl(CO3)(OH)2 = +1.000Na+ +1.000Al+3 -2.000H+ +1.000CO3-2 +2.000H2O + log_k -6 # + delta_h -61.63 kJ/mol # + # Enthalpy of formation: -1964 kJ/mol 76FER/STU + + +Na2O(cr) +Na2O = +2.000Na+ -2.000H+ +1.000H2O + log_k 67.46 # + delta_h -351.71 kJ/mol # + # Enthalpy of formation: -414.8 kJ/mol 95ROB/HEM + + +Acmite +NaFeSi2O6 = +1.000Na+ +1.000Fe+3 -4.000H+ +2.000H4(SiO4) -2.000H2O + log_k 0.92 # + delta_h -55.568 kJ/mol # + # Enthalpy of formation: -2584.5 kJ/mol 95ROB/HEM + + +Halite +NaCl = +1.000Na+ +1.000Cl- + log_k 1.59 # + delta_h 3.7 kJ/mol # + # Enthalpy of formation: -411.12 kJ/mol 98CHA + + +NaF(s) +NaF = +1.000Na+ +1.000F- + log_k -0.48 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Nahcolite +Na(HCO3) = +1.000Na+ +1.000H+ +1.000CO3-2 + log_k -10.74 #84HAR/MOL + delta_h 33.43 kJ/mol # + # Enthalpy of formation: -949 kJ/mol 82VAN + + +Na(NO3)(s) +Na(NO3) = +1.000Na+ +1.000NO3- + log_k 1.09 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Natron +Na2(CO3):10H2O = +2.000Na+ +1.000CO3-2 +10.000H2O + log_k -0.83 #84HAR/MOL + delta_h 64.87 kJ/mol # + # Enthalpy of formation: -4079 kJ/mol + + +NaBO2(s) +NaBO2 = +1.000Na+ +1.000B(OH)4- -2.000H2O + log_k 3.62 # + delta_h -36.79 kJ/mol # + # Enthalpy of formation: -977.006 kJ/mol + + +NaAmO2CO3(s) +NaAmO2CO3 = +1.000Na+ +1.000AmO2+ +1.000CO3-2 + log_k -10.9 #94GIF, 94RUN/KIM, 94RUN/NEU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Albite-low +NaAlSi3O8 = +1.000Na+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k 2.74 # + delta_h -82.813 kJ/mol # + # Enthalpy of formation: -3936.19 kJ/mol 99ARN/STE + + +Albite-high +NaAlSi3O8 = +1.000Na+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k 4.14 # + delta_h -95.623 kJ/mol # + # Enthalpy of formation: -3923.38 kJ/mol 99ARN/STE + + +Bloedite +Na2Mg(SO4)2:4H2O = +1.000Mg+2 +2.000Na+ +2.000SO4-2 +4.000H2O + log_k -2.35 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Burkeite +Na6(CO3)(SO4)2 = +6.000Na+ +1.000CO3-2 +2.000SO4-2 + log_k -0.77 #84HAR/MOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Glaserite +Na2K6(SO4)4 = +6.000K+ +2.000Na+ +4.000SO4-2 + log_k -7.61 #80HAR/WEA + delta_h 78.36 kJ/mol # + # Enthalpy of formation: -5709.24 kJ/mol + + +Glauberite +Na2Ca(SO4)2 = +1.000Ca+2 +2.000Na+ +2.000SO4-2 + log_k 1.97 #84HAR/MOL + delta_h -13.16 kJ/mol # + # Enthalpy of formation: -2829.2 kJ/mol 82WAG/EVA + + +Mirabilite +Na2SO4:10H2O = +2.000Na+ +1.000SO4-2 +10.000H2O + log_k -1.23 #84HAR/MOL + delta_h 79.471 kJ/mol # + # Enthalpy of formation: -4327.791 kJ/mol + + +Thernardite +Na2SO4 = +2.000Na+ +1.000SO4-2 + log_k -0.36 # + delta_h -2.2 kJ/mol # + # Enthalpy of formation: -1387.82 kJ/mol 98CHA + + +Na(cr) +Na = +1.000Na+ +1.000e- + log_k 45.89 # + delta_h -240.34 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG (89COX/WAG) + + +Na2(CO3)(cr) +Na2(CO3) = +2.000Na+ +1.000CO3-2 + log_k 1.12 # + delta_h -26.71 kJ/mol # + # Enthalpy of formation: -1129.2 kJ/mol 95ROB/HEM + + +NaH2PO4(cr) +NaH2PO4 = +1.000Na+ +1.000H2(PO4)- + log_k 2.3 # + delta_h -6.14 kJ/mol # + # Enthalpy of formation: -1536.8 kJ/mol 82WAG/EVA + + +Na2HPO4(cr) +Na2HPO4 = +2.000Na+ -1.000H+ +1.000H2(PO4)- + log_k 9.24 # + delta_h -35.18 kJ/mol # + # Enthalpy of formation: -1748.1 kJ/mol 82WAG/EVA + + +Na3PO4(cr) +Na3PO4 = +3.000Na+ -2.000H+ +1.000H2(PO4)- + log_k 23.52 # + delta_h -106.218 kJ/mol # + # Enthalpy of formation: -1917.402 kJ/mol 74NAU/RIZ + + +Trona +Na3H(CO3)2:2H2O = +3.000Na+ +1.000H+ +2.000CO3-2 +2.000H2O + log_k -11.38 #84HAR/MOL + delta_h 38.96 kJ/mol # + # Enthalpy of formation: -2682.1 kJ/mol 82VAN + + +Pirssonite +Na2Ca(CO3)2:2H2O = +1.000Ca+2 +2.000Na+ +2.000CO3-2 +2.000H2O + log_k -8.91 #99KON/KON + delta_h 9.58 kJ/mol # + # Enthalpy of formation: -2955.38 kJ/mol + + +Na2CO3:7H2O(s) +Na2CO3:7H2O = +2.000Na+ +1.000CO3-2 +7.000H2O + log_k -0.46 #84HAR/MOL + delta_h 42.682 kJ/mol # + # Enthalpy of formation: -3199.402 kJ/mol + + +NaSm(CO3)2:5H2O(s) +NaSm(CO3)2:5H2O = +1.000Na+ +1.000Sm+3 +2.000CO3-2 +5.000H2O + log_k -20.99 #Estimated by ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NaEu(CO3)2:5H2O(s) +NaEu(CO3)2:5H2O = +1.000Na+ +1.000Eu+3 +2.000CO3-2 +5.000H2O + log_k -20.9 #05VER/VIT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NaHo(CO3)2:5H2O(s) +NaHo(CO3)2:5H2O = +1.000Na+ +1.000Ho+3 +2.000CO3-2 +5.000H2O + log_k -20.5 #Estimated by ionic radii correlation + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NaCm(CO3)2:5H2O(s) +NaCm(CO3)2:5H2O = +1.000Na+ +2.000CO3-2 +1.000Cm+3 +5.000H2O + log_k -21 #estimated by correlation with Ln(III) and An(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Beidellite-Na +Na0.34Al2.34Si3.66O10(OH)2 = +0.340Na+ +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 5.08 # + delta_h -197 kJ/mol # + # Enthalpy of formation: -5737.95 kJ/mol 10BLA/VIE + + +Montmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2 = +0.340Mg+2 +0.340Na+ +1.660Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 3.68 # + delta_h -145.946 kJ/mol # + # Enthalpy of formation: -5689.75 kJ/mol 10BLA/VIE + + +Saponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = +2.000Mg+2 +0.340Na+ +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 26.09 # + delta_h -248.47 kJ/mol # + # Enthalpy of formation: -5633.68 kJ/mol 10BLA/VIE + + +Saponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2 = +3.000Mg+2 +0.340Na+ +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k 27.61 # + delta_h -255.25 kJ/mol # + # Enthalpy of formation: -6003.9 kJ/mol 10BLA/VIE + + +Vermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = +3.000Mg+2 +0.860Na+ +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O + log_k 37.9 # + delta_h -348.351 kJ/mol # + # Enthalpy of formation: -6150.45 kJ/mol 10BLA/VIE + + +HBeidellite-Na +Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = +0.340Na+ +2.340Al+3 -7.360H+ +3.660H4(SiO4) +1.200H2O + log_k 3.57 # + delta_h -181.033 kJ/mol # + # Enthalpy of formation: -6851.505 kJ/mol + + +HMontmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = +0.340Mg+2 +0.340Na+ +1.660Al+3 -6.000H+ +4.000H4(SiO4) -0.160H2O + log_k 2.17 # + delta_h -129.978 kJ/mol # + # Enthalpy of formation: -6803.305 kJ/mol 10BLA/VIE + + +HSaponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = +2.000Mg+2 +0.340Na+ +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.200H2O + log_k 24.58 # + delta_h -232.503 kJ/mol # + # Enthalpy of formation: -6747.235 kJ/mol 10BLA/VIE + + +HSaponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = +3.000Mg+2 +0.340Na+ +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.200H2O + log_k 26.1 # + delta_h -239.283 kJ/mol # + # Enthalpy of formation: -7117.455 kJ/mol 10BLA/VIE + + +HVermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = +3.000Mg+2 +0.860Na+ +0.860Al+3 -9.440H+ +3.140H4(SiO4) +3.280H2O + log_k 36.39 # + delta_h -332.383 kJ/mol # + # Enthalpy of formation: -7264.005 kJ/mol 10BLA/VIE + + +Illite-Smectite-ISCz-1(2.996 H2O) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.966H2O = +0.218Mg+2 +0.530K+ +0.134Na+ +0.050Fe+3 +0.017Fe+2 +2.152Al+3 -7.740H+ +3.565H4(SiO4) +0.706H2O + log_k 13.66 # + delta_h -225.29 kJ/mol # + # Enthalpy of formation: -6624.5 kJ/mol 09GAI + + +Illite-Smectite-ISCz-1 +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2 = +0.218Mg+2 +0.530K+ +0.134Na+ +0.050Fe+3 +0.017Fe+2 +2.152Al+3 -7.740H+ +3.565H4(SiO4) -2.260H2O + log_k 12.89 # + delta_h -232.023 kJ/mol # + # Enthalpy of formation: -5761.42 kJ/mol 09GAI + + +Illite-Imt-2 +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = +0.241Mg+2 +0.762K+ +0.044Na+ +0.292Fe+3 +0.084Fe+2 +2.040Al+3 -8.452H+ +3.387H4(SiO4) -1.548H2O + log_k 10.95 # + delta_h -228.346 kJ/mol # + # Enthalpy of formation: -5713.71 kJ/mol 09GAI + + +Lepidocrocite +FeOOH = +1.000Fe+3 -3.000H+ +2.000H2O + log_k 0.75 #98DIA in 98CHI + delta_h -64.26 kJ/mol # + # Enthalpy of formation: -556.4 kJ/mol + + +Maghemite(ord) +Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O + log_k 3.52 #98DIA in 98CHI + delta_h -149.69 kJ/mol # + # Enthalpy of formation: -805.8 kJ/mol + + +Maghemite(disord) +Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O + log_k 3.31 #98DIA in 98CHI + delta_h -149.69 kJ/mol # + # Enthalpy of formation: -805.8 kJ/mol + + +Ferryhydrite +Fe(OH)3 = +1.000Fe+3 -3.000H+ +3.000H2O + log_k 1.19 #05GRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +FeAl2O4(s) +FeAl2O4 = +1.000Fe+2 +2.000Al+3 -8.000H+ +4.000H2O + log_k 27.2 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Fe5(OH)(PO4)3(s) +Fe5(OH)(PO4)3 = +5.000Fe+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k -402.32 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +FeO(s) +FeO = +1.000Fe+2 -2.000H+ +1.000H2O + log_k 13.37 #95ROB/HEM + delta_h -103.83 kJ/mol # + # Enthalpy of formation: -272 kJ/mol + + +Lawrencite +FeCl2 = +1.000Fe+2 +2.000Cl- + log_k 8.89 # + delta_h -82.46 kJ/mol # + # Enthalpy of formation: -341.7 kJ/mol 95ROB/HEM + + +Fe(s) +Fe = +1.000Fe+2 +2.000e- + log_k 15.86 #95PAR/KHO in 98CHI + delta_h -90 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Vivianite +Fe3(PO4)2:8H2O = +3.000Fe+2 -4.000H+ +2.000H2(PO4)- +8.000H2O + log_k 3.12 # + delta_h -9.561 kJ/mol # + # Enthalpy of formation: -5152.279 kJ/mol + + +Magnetite +Fe3O4 = +2.000Fe+3 +1.000Fe+2 -8.000H+ +4.000H2O + log_k 10.41 # + delta_h -215.92 kJ/mol # + # Enthalpy of formation: -1115.4 kJ/mol 88ONE + + +Fayalite +Fe2(SiO4) = +2.000Fe+2 -4.000H+ +1.000H4(SiO4) + log_k 19.51 # + delta_h -163.054 kJ/mol # + # Enthalpy of formation: -1478.14 kJ/mol 95ROB/HEM + + +Troilite +FeS = +1.000Fe+2 -1.000H+ +1.000HS- + log_k -5.31 #91DAV + delta_h 2.015 kJ/mol # + # Enthalpy of formation: -108.315 kJ/mol + + +Mackinawite +FeS = +1.000Fe+2 -1.000H+ +1.000HS- + log_k -3.6 #91DAV + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +FeS(am) +FeS = +1.000Fe+2 -1.000H+ +1.000HS- + log_k -2.95 #91DAV + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ferroselite +FeSe2 = +1.000Fe+2 -2.000H+ -2.000e- +2.000HSe- + log_k -17.13 #05OLI/NOL + delta_h 47.3 kJ/mol # + # Enthalpy of formation: -108.7 kJ/mol 05OLI/NOL + + +Melanterite +FeSO4:7H2O = +1.000Fe+2 +1.000SO4-2 +7.000H2O + log_k -2.21 #90NOR/PLU + delta_h 20.543 kJ/mol # + # Enthalpy of formation: -3020.693 kJ/mol + + +Fe7Se8(alfa) +Fe7Se8 = +7.000Fe+2 -8.000H+ -2.000e- +8.000HSe- + log_k -35.6 # + delta_h -52.1 kJ/mol # + # Enthalpy of formation: -463.5 kJ/mol 05OLI/NOL + + +Fe3Se4(gamma) +Fe3Se4 = +3.000Fe+2 -4.000H+ -2.000e- +4.000HSe- + log_k -25.6 # + delta_h 22.2 kJ/mol # + # Enthalpy of formation: -235 kJ/mol 05OLI/NOL + + +Fe1.04Se(beta) +Fe1.04Se = +1.040Fe+2 -1.000H+ +0.080e- +1.000HSe- + log_k -3.4 # + delta_h -9.7 kJ/mol # + # Enthalpy of formation: -69.6 kJ/mol 05OLI/NOL + + +Chromite +FeCr2O4 = +1.000Fe+2 -8.000H+ +2.000Cr+3 +4.000H2O + log_k 15.12 # + delta_h -268.82 kJ/mol # + # Enthalpy of formation: -1445.5 kJ/mol 95ROB/HEM + + +Chamosite +Fe5Al2Si3O10(OH)8 = +5.000Fe+2 +2.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O + log_k 47.6 # + delta_h -504.512 kJ/mol # + # Enthalpy of formation: -7120.85 kJ/mol 05VID/VIE + + +Berthierine +Fe1.82Fe0.34Al0.67(Si1.33Al0.67O5)(OH)4 = +0.340Fe+3 +1.820Fe+2 +1.340Al+3 -8.680H+ +1.330H4(SiO4) +3.680H2O + log_k 25.97 # + delta_h -302.108 kJ/mol # + # Enthalpy of formation: -3595.051 kJ/mol + + +Mn3(PO4)2:3H2O(s) +Mn3(PO4)2:3H2O = +3.000Mn+2 -4.000H+ +2.000H2(PO4)- +3.000H2O + log_k 2.32 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn3(PO4)2(s) +Mn3(PO4)2 = +3.000Mn+2 -4.000H+ +2.000H2(PO4)- + log_k 15.32 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnCl2:2H2O(s) +MnCl2:2H2O = +1.000Mn+2 +2.000Cl- +2.000H2O + log_k 3.98 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnCl2:4H2O(s) +MnCl2:4H2O = +1.000Mn+2 +2.000Cl- +4.000H2O + log_k 2.71 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnCl2:H2O(s) +MnCl2:H2O = +1.000Mn+2 +2.000Cl- +1.000H2O + log_k 5.53 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn(HPO4)(s) +Mn(HPO4) = +1.000Mn+2 -1.000H+ +1.000H2(PO4)- + log_k -5.74 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnO(s) +MnO = +1.000Mn+2 -2.000H+ +1.000H2O + log_k 17.9 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn(SO4)(s) +Mn(SO4) = +1.000Mn+2 +1.000SO4-2 + log_k -2.68 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Manganite +MnOOH = +1.000Mn+2 -3.000H+ -1.000e- +2.000H2O + log_k 25.27 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sacchite +MnCl2 = +1.000Mn+2 +2.000Cl- + log_k 8.77 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MnSe2(cr) +MnSe2 = +1.000Mn+2 -2.000H+ -2.000e- +2.000HSe- + log_k -8.15 # + delta_h -11.7 kJ/mol # + # Enthalpy of formation: -180.5 kJ/mol 05OLI/NOL + + +Cu(cr) +Cu = +1.000Cu+2 +2.000e- + log_k -11.39 # + delta_h 64.9 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 01LEM/FUG + + +Cu(SeO4):5H2O(s) +Cu(SeO4):5H2O = +1.000Cu+2 +1.000SeO4-2 +5.000H2O + log_k -2.44 #05OLI/NOL + delta_h 5.58 kJ/mol # + # Enthalpy of formation: -1973.33 kJ/mol 05OLI/NOL + + +CuSe(beta) +CuSe = +1.000Cu+2 -1.000H+ +1.000HSe- + log_k -25.13 # + delta_h 116 kJ/mol # + # Enthalpy of formation: -36.8 kJ/mol 05OLI/NOL + + +Ba(cr) +Ba = +1.000Ba+2 +2.000e- + log_k 97.7 # + delta_h -534.8 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +BaCl2:H2O(s) +BaCl2:H2O = +1.000Ba+2 +2.000Cl- +1.000H2O + log_k 0.28 # + delta_h 5.746 kJ/mol # + # Enthalpy of formation: -1160.536 kJ/mol + + +BaCl2:2H2O(s) +BaCl2:2H2O = +1.000Ba+2 +2.000Cl- +2.000H2O + log_k -0.34 # + delta_h 19.418 kJ/mol # + # Enthalpy of formation: -1460.038 kJ/mol + + +BaHPO4(s) +BaHPO4 = +1.000Ba+2 -1.000H+ +1.000H2(PO4)- + log_k -0.19 #66SPI/MIK in 76SMI/MAR + delta_h -22.8 kJ/mol # + # Enthalpy of formation: -1814.6 kJ/mol 82WAG/EVA + + +BaS(s) +BaS = +1.000Ba+2 -1.000H+ +1.000HS- + log_k 15.66 # + delta_h -90.248 kJ/mol # + # Enthalpy of formation: -460.852 kJ/mol + + +U2O7Ba(cr) +U2O7Ba = +1.000Ba+2 +2.000UO2+2 -6.000H+ +3.000H2O + log_k 21.39 # + delta_h -193.09 kJ/mol # + # Enthalpy of formation: -3237.2 kJ/mol 92GRE/FUG + + +U2O7Ba2(cr) +U2O7Ba2 = +2.000Ba+2 +2.000UO2+ -6.000H+ +3.000H2O + log_k 35.35 # + delta_h -237.344 kJ/mol # + # Enthalpy of formation: -3740 kJ/mol 92GRE/FUG + + +UO6Ba3(cr) +UO6Ba3 = +3.000Ba+2 +1.000UO2+2 -8.000H+ +4.000H2O + log_k 92.7 # + delta_h -556.32 kJ/mol # + # Enthalpy of formation: -3210.4 kJ/mol 92GRE/FUG + + +Ca3B2O6(s) +Ca3B2O6 = +3.000Ca+2 -4.000H+ +2.000B(OH)4- -2.000H2O + log_k 40.58 # + delta_h -318.306 kJ/mol # + # Enthalpy of formation: -3429.266 kJ/mol + + +Dolomite +CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 +2.000CO3-2 + log_k -17.12 # + delta_h -35.96 kJ/mol # + # Enthalpy of formation: -2324.5 kJ/mol 95ROB/HEM + + +Cd(cr) +Cd = +1.000Cd+2 +2.000e- + log_k 13.62 # + delta_h -75.92 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Cd(SeCn)2(cr) +Cd(SeCn)2 = +1.000Cd+2 -2.000H+ -4.000e- +2.000Cn- +2.000HSe- + log_k -31.75 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CaO(cr) +CaO = +1.000Ca+2 -2.000H+ +1.000H2O + log_k 32.7 # + delta_h -193.91 kJ/mol # + # Enthalpy of formation: -634.92 kJ/mol 89COX/WAG + + +Cd5(PO4)3Cl(cr) +Cd5(PO4)3Cl = +5.000Cd+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- + log_k 12.67 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cd5(PO4)3OH(cr) +Cd5(PO4)3OH = +5.000Cd+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k 19.84 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cadmoselite +CdSe = +1.000Cd+2 -1.000H+ +1.000HSe- + log_k -18.68 # + delta_h 81.48 kJ/mol # + # Enthalpy of formation: -143.1 kJ/mol 05OLI/NOL + + +CdCl2:2.5H2O(s) +CdCl2:2.5H2O = +1.000Cd+2 +2.000Cl- +2.500H2O + log_k -1.9 # + delta_h 7.285 kJ/mol # + # Enthalpy of formation: -1131.94 kJ/mol 82WAG/EVA + + +CdCl2:H2O(cr) +CdCl2:H2O = +1.000Cd+2 +2.000Cl- +1.000H2O + log_k -1.69 # + delta_h -7.47 kJ/mol # + # Enthalpy of formation: -688.44 kJ/mol 82WAG/EVA + + +CdSiO3(cr) +CdSiO3 = +1.000Cd+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 7.79 # + delta_h -62.194 kJ/mol # + # Enthalpy of formation: -1189.09 kJ/mol 77BAR/KNA + + +CdCl2(s) +CdCl2 = +1.000Cd+2 +2.000Cl- + log_k -0.66 # + delta_h -18.58 kJ/mol # + # Enthalpy of formation: -391.5 kJ/mol 74NAU/RYZ + + +Stilleite +ZnSe = +1.000Zn+2 -1.000H+ +1.000HSe- + log_k -12.05 # + delta_h 36.91 kJ/mol # + # Enthalpy of formation: -176 kJ/mol 05OLI/NOL + + +NiCl2:2H2O(s) +NiCl2:2H2O = +1.000Ni+2 +2.000Cl- +2.000H2O + log_k 4.92 # + delta_h -47.461 kJ/mol # + # Enthalpy of formation: -913.371 kJ/mol + + +Bunsenite +NiO = +1.000Ni+2 -2.000H+ +1.000H2O + log_k 12.48 # + delta_h -101.142 kJ/mol # + # Enthalpy of formation: -239.7 kJ/mol 05GAM/BUG + + +Ni2(Pyrophos)(cr) +Ni2(Pyrophos) = +2.000Ni+2 +1.000Pyrophos-4 + log_k -9.82 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Millerite +NiS = +1.000Ni+2 -1.000H+ +1.000HS- + log_k -10.13 # + delta_h 22.688 kJ/mol # + # Enthalpy of formation: -94 kJ/mol 05GAM/BUG + + +Ni(CO3):5.5H2O(cr) +Ni(CO3):5.5H2O = +1.000Ni+2 +1.000CO3-2 +5.500H2O + log_k -7.52 # + delta_h 10.685 kJ/mol # + # Enthalpy of formation: -2312.992 kJ/mol 05GAM/BUG + + +Ni3(AsO3)2(s) +Ni3(AsO3)2 = +3.000Ni+2 +4.000H+ +4.000e- +2.000AsO4-3 -2.000H2O + log_k -51.48 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ni3(AsO4)2:8H2O(s) +Ni3(AsO4)2:8H2O = +3.000Ni+2 +2.000AsO4-3 +8.000H2O + log_k -28.1 #05GAM/BUG + delta_h -48.956 kJ/mol # + # Enthalpy of formation: -4179 kJ/mol 05GAM/BUG + + +Ni(IO3)2(beta) +Ni(IO3)2 = +1.000Ni+2 +2.000IO3- + log_k -4.43 # + delta_h -7.3 kJ/mol #05GAM/BUG + # Enthalpy of formation: -487.112 kJ/mol + + +Ni(IO3)2:2H2O(cr) +Ni(IO3)2:2H2O = +1.000Ni+2 +2.000IO3- +2.000H2O + log_k -5.14 # + delta_h 21.6 kJ/mol #05GAM/BUG + # Enthalpy of formation: -1087.672 kJ/mol + + +NiSe2(cr) +NiSe2 = +1.000Ni+2 -2.000H+ -2.000e- +2.000HSe- + log_k -26.9 # + delta_h 89.088 kJ/mol # + # Enthalpy of formation: -115.5 kJ/mol 05OLI/NOL + + +Ni0.88Se(cr) +Ni0.88Se = +0.880Ni+2 -1.000H+ -0.240e- +1.000HSe- + log_k -12.76 # + delta_h 35.689 kJ/mol # + # Enthalpy of formation: -69.8 kJ/mol 05OLI/NOL + + +Minium +Pb3O4 = +3.000Pb+2 -8.000H+ -2.000e- +4.000H2O + log_k 73.53 # + delta_h -421.874 kJ/mol # + # Enthalpy of formation: -718.686 kJ/mol + + +Litharge +PbO = +1.000Pb+2 -2.000H+ +1.000H2O + log_k 12.63 # + delta_h -65.501 kJ/mol # + # Enthalpy of formation: -219.409 kJ/mol 98CHA + + +Clausthalite +PbSe = +1.000Pb+2 -1.000H+ +1.000HSe- + log_k -20.53 # + delta_h 113.72 kJ/mol # + # Enthalpy of formation: -98.5 kJ/mol 05OLI/NOL + + +Massicot +PbO = +1.000Pb+2 -2.000H+ +1.000H2O + log_k 12.74 # + delta_h -66.848 kJ/mol # + # Enthalpy of formation: -218.062 kJ/mol 98CHA + + +Laurionite +PbClOH = +1.000Pb+2 -1.000H+ +1.000Cl- +1.000H2O + log_k 0.62 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Plumbonacrite +Pb10(CO3)6O(OH)6 = +10.000Pb+2 -8.000H+ +6.000CO3-2 +7.000H2O + log_k -42.09 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Phosgenite +Pb2(CO3)Cl2 = +2.000Pb+2 +1.000CO3-2 +2.000Cl- + log_k 19.9 #74NAU/RYZ + delta_h -163.291 kJ/mol # + # Enthalpy of formation: -844.259 kJ/mol + + +Lanarkite +PbSO4:PbO = +2.000Pb+2 -2.000H+ +1.000SO4-2 +1.000H2O + log_k 2.63 #82ABD/THO + delta_h -39.234 kJ/mol # + # Enthalpy of formation: -1154.096 kJ/mol + + +Alamosite +PbSiO3 = +1.000Pb+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 6.17 # + delta_h -29.451 kJ/mol # + # Enthalpy of formation: -1144.993 kJ/mol 98CHA + + +PbSiO3(Glass) +PbSiO3 = +1.000Pb+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 6.6 # + delta_h -36.814 kJ/mol # + # Enthalpy of formation: -1137.63 kJ/mol 74NAU/RYZ + + +Pb4O(PO4)2(cr) +Pb4O(PO4)2 = +4.000Pb+2 -6.000H+ +2.000H2(PO4)- +1.000H2O + log_k 2.24 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pyromorphite +Pb5Cl(PO4)3 = +5.000Pb+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- + log_k -25.75 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pyromorphite-F +Pb5F(PO4)3 = +5.000Pb+2 -6.000H+ +1.000F- +3.000H2(PO4)- + log_k -13.1 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pyromorphite-Br +Pb5Br(PO4)3 = +5.000Pb+2 -6.000H+ +1.000Br- +3.000H2(PO4)- + log_k -19.45 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Plumbogummite +PbAl3(PO4)2(OH)5:H2O = +1.000Pb+2 +3.000Al+3 -9.000H+ +2.000H2(PO4)- +6.000H2O + log_k 13.24 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pb(H2PO4)2(cr) +Pb(H2PO4)2 = +1.000Pb+2 +2.000H2(PO4)- + log_k -9.84 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pb(OH)2(s) +Pb(OH)2 = +1.000Pb+2 -2.000H+ +2.000H2O + log_k 13.51 # + delta_h -56.14 kJ/mol # + # Enthalpy of formation: -514.6 kJ/mol 52LAT + + +Crocoite +PbCrO4 = +1.000Pb+2 +1.000CrO4-2 + log_k -12.55 #42KOL/PER + delta_h 48.94 kJ/mol # + # Enthalpy of formation: -927.02 kJ/mol 75DEL/MCC + + +Cotunnite +PbCl2 = +1.000Pb+2 +2.000Cl- + log_k -4.81 # + delta_h 26.16 kJ/mol # + # Enthalpy of formation: -359.4 kJ/mol 98CHA + + +Paralaurionite +PbCl(OH) = +1.000Pb+2 -1.000H+ +1.000Cl- +1.000H2O + log_k 0.62 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Co(SeO3):2H2O(s) +Co(SeO3):2H2O = +1.000Co+2 +1.000SeO3-2 +2.000H2O + log_k -7.9 #05OLI/NOL + delta_h -20.86 kJ/mol # + # Enthalpy of formation: -1115.56 kJ/mol 05OLI/NOL + + +Co(SeO4):6H2O(s) +Co(SeO4):6H2O = +1.000Co+2 +1.000SeO4-2 +6.000H2O + log_k -1.76 #05OLI/NOL + delta_h -3.299 kJ/mol # + # Enthalpy of formation: -2372.781 kJ/mol + + +CoSe2(cr) +CoSe2 = +1.000Co+2 -2.000H+ -2.000e- +2.000HSe- + log_k -23.09 # + delta_h 76.5 kJ/mol # + # Enthalpy of formation: -105.5 kJ/mol 05OLI/NOL + + +Co0.84Se(cr) +Co0.84Se = +0.840Co+2 -1.000H+ -0.320e- +1.000HSe- + log_k -9.3 # + delta_h 21.316 kJ/mol # + # Enthalpy of formation: -55.4 kJ/mol 05OLI/NOL + + +Co(cr) +Co = +1.000Co+2 +2.000e- + log_k 9.74 # + delta_h -57.6 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Co(OH)2(s,rose1) +Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O + log_k 12.2 #98PLY/ZHA + delta_h -88.46 kJ/mol # + # Enthalpy of formation: -540.8 kJ/mol 98PLY/ZHA + + +Co(OH)2(s,rose2) +Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O + log_k 13.2 #98PLY/ZHA + delta_h -93.56 kJ/mol # + # Enthalpy of formation: -535.7 kJ/mol 98PLY/ZHA + + +Co(OH)2(s,blue) +Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O + log_k 13.8 #98PLY/ZHA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CoO(s) +CoO = +1.000Co+2 -2.000H+ +1.000H2O + log_k 13.77 # + delta_h -105.53 kJ/mol # + # Enthalpy of formation: -237.9 kJ/mol 95ROB/HEM + + +Co3O4(s) +Co3O4 = +3.000Co+2 -8.000H+ -2.000e- +4.000H2O + log_k 54.86 # + delta_h -397.3 kJ/mol # + # Enthalpy of formation: -918.8 kJ/mol 95ROB/HEM + + +Sphaerocobaltite +CoCO3 = +1.000Co+2 +1.000CO3-2 + log_k -11.2 #99GRA + delta_h -9.421 kJ/mol # + # Enthalpy of formation: -723.409 kJ/mol + + +Co2SiO4(s) +Co2SiO4 = +2.000Co+2 -4.000H+ +1.000H4(SiO4) + log_k 7.35 # + delta_h -99.394 kJ/mol # + # Enthalpy of formation: -1477 kJ/mol 82WAG/EVA + + +CoHPO4(s) +CoHPO4 = +1.000Co+2 -1.000H+ +1.000H2(PO4)- + log_k 0.49 #84VIE/TAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Co3(PO4)2(s) +Co3(PO4)2 = +3.000Co+2 -4.000H+ +2.000H2(PO4)- + log_k 4.36 #84VIE/TAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CoSO4(s) +CoSO4 = +1.000Co+2 +1.000SO4-2 + log_k 3.01 # + delta_h -78.68 kJ/mol # + # Enthalpy of formation: -888.26 kJ/mol 98CHA + + +CoSO4:H2O(s) +CoSO4:H2O = +1.000Co+2 +1.000SO4-2 +1.000H2O + log_k -1.05 # + delta_h -52.05 kJ/mol # + # Enthalpy of formation: -1200.72 kJ/mol 74NAU/RYZ + + +CoSO4:6H2O(s) +CoSO4:6H2O = +1.000Co+2 +1.000SO4-2 +6.000H2O + log_k -2.2 # + delta_h 1.57 kJ/mol # + # Enthalpy of formation: -2683.49 kJ/mol 74NAU/RYZ + + +Bieberite +CoSO4:7H2O = +1.000Co+2 +1.000SO4-2 +7.000H2O + log_k -2.35 # + delta_h 11.84 kJ/mol # + # Enthalpy of formation: -2979.59 kJ/mol 74NAU/RYZ + + +CoS(alpha) +CoS = +1.000Co+2 -1.000H+ +1.000HS- + log_k -7.44 #90DYR/KRE + delta_h 11.836 kJ/mol # + # Enthalpy of formation: -85.736 kJ/mol + + +CoS(beta) +CoS = +1.000Co+2 -1.000H+ +1.000HS- + log_k -11.07 #90DYR/KRE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cattierite +CoS2 = +1.000Co+2 -2.000H+ -2.000e- +2.000HS- + log_k -19.98 # + delta_h 60.7 kJ/mol # + # Enthalpy of formation: -150.9 kJ/mol 95ROB/HEM + + +Linnaeite +Co3S4 = +3.000Co+2 -4.000H+ -2.000e- +4.000HS- + log_k -42.76 # + delta_h 136.5 kJ/mol # + # Enthalpy of formation: -374.5 kJ/mol 95ROB/HEM + + +CoF2(s) +CoF2 = +1.000Co+2 +2.000F- + log_k -1.39 # + delta_h -56.77 kJ/mol # + # Enthalpy of formation: -671.53 kJ/mol 98CHA + + +CoCl2(s) +CoCl2 = +1.000Co+2 +2.000Cl- + log_k 8.47 # + delta_h -79.22 kJ/mol # + # Enthalpy of formation: -312.54 kJ/mol 98CHA + + +CoCl2:6H2O(s) +CoCl2:6H2O = +1.000Co+2 +2.000Cl- +6.000H2O + log_k 2.54 #97MAR/SMI + delta_h 8.06 kJ/mol #97MAR/SMI + # Enthalpy of formation: -2114.8 kJ/mol + + +Co(FeO2)2(alpha) +Co(FeO2)2 = +2.000Fe+3 +1.000Co+2 -8.000H+ +4.000H2O + log_k 0.77 # + delta_h -159.2 kJ/mol # + # Enthalpy of formation: -1139.72 kJ/mol 74NAU/RYZ + + +Ag3(PO4)(s) +Ag3(PO4) = +3.000Ag+ -2.000H+ +1.000H2(PO4)- + log_k 2.01 #03BÖT in 76SMI/MAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ag2(SO4)(s) +Ag2(SO4) = +2.000Ag+ +1.000SO4-2 + log_k -5.01 # + delta_h 18.162 kJ/mol # + # Enthalpy of formation: -715.922 kJ/mol + + +Ag(s) +Ag = +1.000Ag+ +1.000e- + log_k -13.51 # + delta_h 105.79 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 95SIL/BID + + +Ag2Se(alfa) +Ag2Se = +2.000Ag+ -1.000H+ +1.000HSe- + log_k -42.85 # + delta_h 266.009 kJ/mol # + # Enthalpy of formation: -40.129 kJ/mol + + +Corundum +Al2O3 = +2.000Al+3 -6.000H+ +3.000H2O + log_k 18.3 # + delta_h -258.59 kJ/mol # + # Enthalpy of formation: -1675.7 kJ/mol 89COX/WAG + + +Boehmite +AlO(OH) = +1.000Al+3 -3.000H+ +2.000H2O + log_k 7.62 # + delta_h -113.66 kJ/mol # + # Enthalpy of formation: -996.4 kJ/mol 95ROB/HEM + + +Diaspore +AlO(OH) = +1.000Al+3 -3.000H+ +2.000H2O + log_k 6.86 # + delta_h -108.76 kJ/mol # + # Enthalpy of formation: -1001.3 kJ/mol 95ROB/HEM + + +Dickite +Al2Si2O5(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k 9.39 # + delta_h -185.218 kJ/mol # + # Enthalpy of formation: -4099.8 kJ/mol 93FIA/MAZ + + +Halloysite +Al2Si2O5(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k 10.32 # + delta_h -192.418 kJ/mol # + # Enthalpy of formation: -4092.6 kJ/mol 99DEL/NAV + + +Pyrophillite +Al2Si4O10(OH)2 = +2.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k -0.42 # + delta_h -138.256 kJ/mol # + # Enthalpy of formation: -5640 kJ/mol 95ROB/HEM + + +UO2(CO3)3Mg2:18H2O(s) +UO2(CO3)3Mg2:18H2O = +2.000Mg+2 +1.000UO2+2 +3.000CO3-2 +18.000H2O + log_k -29.01 # + delta_h 40.57 kJ/mol # + # Enthalpy of formation: -9164.2 kJ/mol 99CHE/EWI + + +Phlogopite +KMg3Si3AlO10(OH)2 = +3.000Mg+2 +1.000K+ +1.000Al+3 -10.000H+ +3.000H4(SiO4) + log_k 41.1 # + delta_h -360.122 kJ/mol # + # Enthalpy of formation: -6215 kJ/mol 92CIR/NAV + + +Annite +KFe3Si3AlO10(OH)2 = +1.000K+ +3.000Fe+2 +1.000Al+3 -10.000H+ +3.000H4(SiO4) + log_k 32.77 # + delta_h -313.152 kJ/mol # + # Enthalpy of formation: -5130.97 kJ/mol 95DAC/BEN + + +Paragonite +NaAl3Si3O10(OH)2 = +1.000Na+ +3.000Al+3 -10.000H+ +3.000H4(SiO4) + log_k 16.8 # + delta_h -301.622 kJ/mol # + # Enthalpy of formation: -5937.5 kJ/mol 96ROU/HOV + + +Margarite +CaAl4Si2O10(OH)2 = +1.000Ca+2 +4.000Al+3 -14.000H+ +2.000H4(SiO4) +4.000H2O + log_k 37 # + delta_h -518.308 kJ/mol # + # Enthalpy of formation: -6244 kJ/mol 95ROB/HEM + + +Eastonite +KMg2Al3Si2O10(OH)2 = +2.000Mg+2 +1.000K+ +3.000Al+3 -14.000H+ +2.000H4(SiO4) +4.000H2O + log_k 46.32 # + delta_h -518.108 kJ/mol # + # Enthalpy of formation: -6348.94 kJ/mol 98HOL/POW + + +Microcline +KAlSi3O8 = +1.000K+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k 0.05 # + delta_h -56.463 kJ/mol # + # Enthalpy of formation: -3974.34 kJ/mol 99ARN/STE + + +Siderophyllite +KFe2Al3Si2O10(OH)2 = +1.000K+ +2.000Fe+2 +3.000Al+3 -14.000H+ +2.000H4(SiO4) +4.000H2O + log_k 40.57 # + delta_h -484.778 kJ/mol # + # Enthalpy of formation: -5628.27 kJ/mol 90HOL/POW + + +Al(s) +Al = +1.000Al+3 +3.000e- + log_k 85.43 # + delta_h -538.4 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 95POK/HEL + + +Fe-Amesite +Fe4Al4Si2O10(OH)8 = +4.000Fe+2 +4.000Al+3 -20.000H+ +2.000H4(SiO4) +10.000H2O + log_k 57.04 # + delta_h -686.828 kJ/mol # + # Enthalpy of formation: -7607.46 kJ/mol 05VID/PAR + + +Saponite-SapCa +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = +0.038Ca+2 +2.949Mg+2 +0.021K+ +0.394Na+ +0.034Fe+3 +0.021Fe+2 +0.397Al+3 -7.724H+ +3.569H4(SiO4) -2.276H2O + log_k 32.43 # + delta_h -285.159 kJ/mol # + # Enthalpy of formation: -5994.4 kJ/mol 09GAI + + +PhlogopiteNa +NaMg3AlSi3O10(OH)2 = +3.000Mg+2 +1.000Na+ +1.000Al+3 -10.000H+ +3.000H4(SiO4) + log_k 44.2 # + delta_h -391.182 kJ/mol # + # Enthalpy of formation: -6172.14 kJ/mol 98HOL/POW + + +Beidellite +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = +0.185Ca+2 +0.090Mg+2 +0.104K+ +0.112Fe+3 +2.238Al+3 -7.704H+ +3.574H4(SiO4) -2.296H2O + log_k 6.98 # + delta_h -222.096 kJ/mol # + # Enthalpy of formation: -5723.08 kJ/mol 10GAI + + +Montmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2 = +0.600Mg+2 +0.600K+ +1.400Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 4.19 # + delta_h -127.2 kJ/mol # + # Enthalpy of formation: -5759.5 kJ/mol 10BLA/VIE + + +Montmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2 = +0.600Mg+2 +0.600Na+ +1.400Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 6.35 # + delta_h -146.04 kJ/mol # + # Enthalpy of formation: -5733.58 kJ/mol 10BLA/VIE + + +Montmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2 = +0.300Ca+2 +0.600Mg+2 +1.400Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 7.3 # + delta_h -162.046 kJ/mol # + # Enthalpy of formation: -5736.27 kJ/mol 10BLA/VIE + + +Montmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2 = +0.900Mg+2 +1.400Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 7.74 # + delta_h -169.646 kJ/mol # + # Enthalpy of formation: -5705.87 kJ/mol 10BLA/VIE + + +Nontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2 = +0.340K+ +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k -6.31 # + delta_h -117.884 kJ/mol # + # Enthalpy of formation: -5003.78 kJ/mol 10BLA/VIE + + +Nontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = +0.340Na+ +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k -5.17 # + delta_h -128.062 kJ/mol # + # Enthalpy of formation: -4989.59 kJ/mol 10BLA/VIE + + +Nontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = +0.170Ca+2 +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k -4.7 # + delta_h -136.367 kJ/mol # + # Enthalpy of formation: -4991.88 kJ/mol 10BLA/VIE + + +Nontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = +0.170Mg+2 +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k -4.4 # + delta_h -140.437 kJ/mol # + # Enthalpy of formation: -4974.89 kJ/mol 10BLA/VIE + + +Berthierine-Th +(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = +0.330Fe+3 +2.340Fe+2 +0.990Al+3 -8.640H+ +1.340H4(SiO4) +3.640H2O + log_k 28.43 # + delta_h -297.827 kJ/mol # + # Enthalpy of formation: -3460.38 kJ/mol + + +Cronstedtite-Th +Fe2Fe(SiAl)O5(OH)4 = +1.000Fe+3 +2.000Fe+2 +1.000Al+3 -10.000H+ +1.000H4(SiO4) +5.000H2O + log_k 27.37 # + delta_h -333.554 kJ/mol # + # Enthalpy of formation: -3324.19 kJ/mol 10BLA/VIE + + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = +0.250Mg+2 +0.750K+ +1.250Fe+3 +0.250Fe+2 +0.500Al+3 -7.000H+ +3.750H4(SiO4) -3.000H2O + log_k -1.48 # + delta_h -110.372 kJ/mol # + # Enthalpy of formation: -5170.42 kJ/mol + + +HMontmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = +0.600Mg+2 +0.600K+ +1.400Al+3 -6.000H+ +4.000H4(SiO4) -2.040H2O + log_k 3.77 # + delta_h -116.69 kJ/mol # + # Enthalpy of formation: -6330.237 kJ/mol 10BLA/VIE + + +HMontmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = +0.600Mg+2 +0.600Na+ +1.400Al+3 -6.000H+ +4.000H4(SiO4) -0.160H2O + log_k 4.84 # + delta_h -130.073 kJ/mol # + # Enthalpy of formation: -6847.135 kJ/mol 10BLA/VIE + + +HMontmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = +0.300Ca+2 +0.600Mg+2 +1.400Al+3 -6.000H+ +4.000H4(SiO4) +0.450H2O + log_k 4.48 # + delta_h -120.543 kJ/mol # + # Enthalpy of formation: -7049.716 kJ/mol 10BLA/VIE + + +HMontmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = +0.900Mg+2 +1.400Al+3 -6.000H+ +4.000H4(SiO4) +0.610H2O + log_k 4.85 # + delta_h -127.673 kJ/mol # + # Enthalpy of formation: -7065.519 kJ/mol 10BLA/VIE + + +HNontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = +0.340K+ +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -0.680H2O + log_k -6.73 # + delta_h -107.374 kJ/mol # + # Enthalpy of formation: -5574.517 kJ/mol 10BLA/VIE + + +HNontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = +0.340Na+ +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) +1.200H2O + log_k -6.68 # + delta_h -112.095 kJ/mol # + # Enthalpy of formation: -6103.145 kJ/mol 10BLA/VIE + + +HNontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = +0.170Ca+2 +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) +1.810H2O + log_k -7.52 # + delta_h -94.864 kJ/mol # + # Enthalpy of formation: -6305.326 kJ/mol 10BLA/VIE + + +HNontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = +0.170Mg+2 +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) +1.970H2O + log_k -7.29 # + delta_h -98.464 kJ/mol # + # Enthalpy of formation: -6334.539 kJ/mol 10BLA/VIE + + +Saponite-SapCa(4.151 H2O) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = +0.038Ca+2 +2.949Mg+2 +0.021K+ +0.394Na+ +0.034Fe+3 +0.021Fe+2 +0.397Al+3 -7.724H+ +3.569H4(SiO4) +1.875H2O + log_k 27.8 # + delta_h -252.729 kJ/mol # + # Enthalpy of formation: -7213.31 kJ/mol 09GAI + + +Analcime +Na0.99Al0.99Si2.01O6:H2O = +0.990Na+ +0.990Al+3 -3.960H+ +2.010H4(SiO4) -1.040H2O + log_k 6.65 # + delta_h -102.689 kJ/mol # + # Enthalpy of formation: -3308 kJ/mol 04NEU/HOV + + +Phillipsite-K +KAlSi3O8:3H2O = +1.000K+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -1.000H2O + log_k 0.04 #09BLA + delta_h -46.433 kJ/mol # + # Enthalpy of formation: -4841.859 kJ/mol + + +Phillipsite-Na +NaAlSi3O8:3H2O = +1.000Na+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -1.000H2O + log_k 1.45 #09BLA + delta_h -64.815 kJ/mol # + # Enthalpy of formation: -4811.677 kJ/mol + + +Phillipsite-Ca +Ca0.5AlSi3O8:3H2O = +0.500Ca+2 +1.000Al+3 -4.000H+ +3.000H4(SiO4) -1.000H2O + log_k 2.32 #09BLA + delta_h -83.63 kJ/mol # + # Enthalpy of formation: -4824.022 kJ/mol + + +Natrolite +Na2(Al2Si3)O10:2H2O = +2.000Na+ +2.000Al+3 -8.000H+ +3.000H4(SiO4) + log_k 19.33 # + delta_h -222.462 kJ/mol # + # Enthalpy of formation: -5718.6 kJ/mol 83JOH/FLO + + +Scolecite +CaAl2Si3O10:3H2O = +1.000Ca+2 +2.000Al+3 -8.000H+ +3.000H4(SiO4) +1.000H2O + log_k 16.65 # + delta_h -240.212 kJ/mol # + # Enthalpy of formation: -6049 kJ/mol 83JOH/FLO + + +Stilbite +NaCa2(Al5Si13)O36:16H2O = +2.000Ca+2 +1.000Na+ +5.000Al+3 -20.000H+ +13.000H4(SiO4) + log_k 23.05 # + delta_h -434.152 kJ/mol # + # Enthalpy of formation: -22579.71 kJ/mol 04FRI/NEU + + +Stellerite +Ca2Al4Si14O36:14H2O = +2.000Ca+2 +4.000Al+3 -16.000H+ +14.000H4(SiO4) -6.000H2O + log_k 6.99 # + delta_h -325.096 kJ/mol # + # Enthalpy of formation: -21656.24 kJ/mol 04FRI/NEU + + +MordeniteJ +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = +0.289Ca+2 +0.362Na+ +0.940Al+3 -3.760H+ +5.060H4(SiO4) -4.772H2O + log_k -4.16 # + delta_h -41.247 kJ/mol # + # Enthalpy of formation: -6738.44 kJ/mol 92JOH/TAS + + +ClinoptiloliteCa +Ca0.55(Si4.9Al1.1)O12:3.9H2O = +0.550Ca+2 +1.100Al+3 -4.400H+ +4.900H4(SiO4) -3.700H2O + log_k -2.35 #09BLA + delta_h -68.512 kJ/mol # + # Enthalpy of formation: -6924.658 kJ/mol + + +ClinoptiloliteNa +Na1.1(Si4.9Al1.1)O12:3.5H2O = +1.100Na+ +1.100Al+3 -4.400H+ +4.900H4(SiO4) -4.100H2O + log_k -0.09 #09BLA + delta_h -62.47 kJ/mol # + # Enthalpy of formation: -6782.091 kJ/mol + + +ClinoptiloliteK +K1.1(Si4.9Al1.1)O12:2.7H2O = +1.100K+ +1.100Al+3 -4.400H+ +4.900H4(SiO4) -4.900H2O + log_k -1.23 #09BLA + delta_h -60.128 kJ/mol # + # Enthalpy of formation: -6568.749 kJ/mol + + +MerlinoiteNa +Na1.04Al1.04Si1.96O6:2.27H2O = +1.040Na+ +1.040Al+3 -4.160H+ +1.960H4(SiO4) +0.430H2O + log_k 10.3 # + delta_h -115.307 kJ/mol # + # Enthalpy of formation: -3681.43 kJ/mol 09BLA + + +MerlinoiteK +K1.04Al1.04Si1.96O6:1.69H2O = +1.040K+ +1.040Al+3 -4.160H+ +1.960H4(SiO4) -0.150H2O + log_k 9.49 # + delta_h -105.627 kJ/mol # + # Enthalpy of formation: -3537.6 kJ/mol 09BLA + + +Zeolite-CaP +Ca2Al4Si4O16:9H2O = +2.000Ca+2 +4.000Al+3 -16.000H+ +4.000H4(SiO4) +9.000H2O + log_k 45.15 #09BLA + delta_h -527.736 kJ/mol # + # Enthalpy of formation: -11129.11 kJ/mol 09BLA + + +Wairakite +CaAl2Si4O12:2H2O = +1.000Ca+2 +2.000Al+3 -8.000H+ +4.000H4(SiO4) -2.000H2O + log_k 14.44 # + delta_h -246.216 kJ/mol # + # Enthalpy of formation: -6646.7 kJ/mol 96KIS/NAV + + +Laumontite +CaAl2Si4O12:4H2O = +1.000Ca+2 +2.000Al+3 -8.000H+ +4.000H4(SiO4) + log_k 11.7 # + delta_h -213.576 kJ/mol # + # Enthalpy of formation: -7251 kJ/mol 96KIS/NAV + + +HeulanditeCa +Ca1.07Al2.14Si6.86O18:6.17H2O = +1.070Ca+2 +2.140Al+3 -8.560H+ +6.860H4(SiO4) -3.270H2O + log_k 2.46 #09BLA + delta_h -155.113 kJ/mol # + # Enthalpy of formation: -10667.2 kJ/mol 09BLA + + +HeulanditeNa +Na2.14Al2.14Si6.86O18:6.17H2O = +2.140Na+ +2.140Al+3 -8.560H+ +6.860H4(SiO4) -3.270H2O + log_k 2.8 #09BLA + delta_h -142.78 kJ/mol # + # Enthalpy of formation: -10612.85 kJ/mol 09BLA + + +Cs2O(s) +Cs2O = +2.000Cs+ -2.000H+ +1.000H2O + log_k 89.68 # + delta_h -456.1 kJ/mol # + # Enthalpy of formation: -345.73 kJ/mol + + +Cs(s) +Cs = +1.000Cs+ +1.000e- + log_k 51.06 # + delta_h -258 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +Periclase +MgO = +1.000Mg+2 -2.000H+ +1.000H2O + log_k 21.58 # + delta_h -151.23 kJ/mol # + # Enthalpy of formation: -601.6 kJ/mol 89COX/WAG + + +CsBr(cr) +CsBr = +1.000Cs+ +1.000Br- + log_k 0.72 # + delta_h 26.19 kJ/mol # + # Enthalpy of formation: -405.6 kJ/mol 01LEM/FUG + + +Mg(SeO3):6H2O(s) +Mg(SeO3):6H2O = +1.000Mg+2 +1.000SeO3-2 +6.000H2O + log_k -5.82 #05OLI/NOL + delta_h 18.07 kJ/mol # + # Enthalpy of formation: -2707.21 kJ/mol 05OLI/NOL + + +Magnesite(syn) +Mg(CO3) = +1.000Mg+2 +1.000CO3-2 + log_k -8.1 # + delta_h -28.93 kJ/mol # + # Enthalpy of formation: -1113.3 kJ/mol 95ROB/HEM + + +Nesquehonite +Mg(CO3):3H2O = +1.000Mg+2 +1.000CO3-2 +3.000H2O + log_k -5.1 # + delta_h -22.42 kJ/mol # + # Enthalpy of formation: -1977.3 kJ/mol 73ROB/HEM + + +Lansfordite +Mg(CO3):5H2O = +1.000Mg+2 +1.000CO3-2 +5.000H2O + log_k -5.04 # + delta_h 2.89 kJ/mol # + # Enthalpy of formation: -2574.27 kJ/mol 99KON/KON + + +Mg5(CO3)4(OH)2:4H2O(s) +Mg5(CO3)4(OH)2:4H2O = +5.000Mg+2 -2.000H+ +4.000CO3-2 +6.000H2O + log_k -10.31 # + delta_h -234.9 kJ/mol # + # Enthalpy of formation: -6516 kJ/mol 73ROB/HEM + + +Artinite +Mg2(CO3)(OH)2:3H2O = +2.000Mg+2 -2.000H+ +1.000CO3-2 +5.000H2O + log_k 9.81 # + delta_h -117.78 kJ/mol # + # Enthalpy of formation: -2920.6 kJ/mol 73HEM/ROB + + +CsCl(cr) +CsCl = +1.000Cs+ +1.000Cl- + log_k 1.55 # + delta_h 17.23 kJ/mol # + # Enthalpy of formation: -442.31 kJ/mol 01LEM/FUG + + +Sn(cr) +Sn = +1.000Sn+2 +2.000e- + log_k 4.84 # + delta_h -8.9 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Sn(OH)Cl(s) +Sn(OH)Cl = +1.000Sn+2 -1.000H+ +1.000Cl- +1.000H2O + log_k -2.42 #30RAN/MUR recalculated in 99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SnSe2(s) +SnSe2 = +1.000Sn+2 -2.000H+ -2.000e- +2.000HSe- + log_k -30.75 # + delta_h 134.6 kJ/mol # + # Enthalpy of formation: -114.9 kJ/mol 05OLI/NOL + + +Cassiterite +SnO2 = +1.000Sn+4 -4.000H+ +2.000H2O + log_k -7.51 # + delta_h 36.47 kJ/mol # + # Enthalpy of formation: -577.63 kJ/mol 89COX/WAG + + +CaSn(OH)6(s) +CaSn(OH)6 = +1.000Ca+2 +1.000Sn+4 -6.000H+ +6.000H2O + log_k 8.49 #99LOT/OCH + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sr(SeO4)(s) +Sr(SeO4) = +1.000Sr+2 +1.000SeO4-2 + log_k -4.35 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 kJ/mol # + # Enthalpy of formation: -1132.559 kJ/mol + + +Th(cr) +Th = +1.000Th+4 +4.000e- + log_k 123.47 # + delta_h -768.7 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 09RAN/FUG + + +SrO(cr) +SrO = +1.000Sr+2 -2.000H+ +1.000H2O + log_k 41.98 # + delta_h -244.69 kJ/mol # + # Enthalpy of formation: -592.04 kJ/mol 98CHA + + +Sr(NO3)2:4H2O(s) +Sr(NO3)2:4H2O = +1.000Sr+2 +2.000NO3- +4.000H2O + log_k -0.87 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SrS(s) +SrS = +1.000Sr+2 -1.000H+ +1.000HS- + log_k 14.68 # + delta_h -93.57 kJ/mol # + # Enthalpy of formation: -473.63 kJ/mol 82WAG/EVA + + +SrBr2:6H2O(s) +SrBr2:6H2O = +1.000Sr+2 +2.000Br- +6.000H2O + log_k 2.82 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SrBr2:H2O(s) +SrBr2:H2O = +1.000Sr+2 +2.000Br- +1.000H2O + log_k 8.8 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SrBr2(s) +SrBr2 = +1.000Sr+2 +2.000Br- + log_k 12.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SrCl2:2H2O(s) +SrCl2:2H2O = +1.000Sr+2 +2.000Cl- +2.000H2O + log_k 3.47 # + delta_h -18.72 kJ/mol # + # Enthalpy of formation: -1438 kJ/mol 82WAG/EVA + + +ThO2(mcr) +ThO2 = +1.000Th+4 -4.000H+ +2.000H2O + log_k 3 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +ThO2(cr) +ThO2 = +1.000Th+4 -4.000H+ +2.000H2O + log_k 1.77 # + delta_h -113.96 kJ/mol # + # Enthalpy of formation: -1226.4 kJ/mol 09RAN/FUG + + +ThO2(fresh) +ThO2 = +1.000Th+4 -4.000H+ +2.000H2O + log_k 9.3 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +ThO2(coll) +ThO2 = +1.000Th+4 -4.000H+ +2.000H2O + log_k 11.1 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Na6Th(CO3)5:12H2O(cr) +Na6Th(CO3)5:12H2O = +6.000Na+ +1.000Th+4 +5.000CO3-2 +12.000H2O + log_k -42.2 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Th(SO4)2:9H2O(cr) +Th(SO4)2:9H2O = +1.000Th+4 +2.000SO4-2 +9.000H2O + log_k -11.25 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +ThF4(cr) +ThF4 = +1.000Th+4 +4.000F- + log_k -19.11 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2(Ox):3H2O(s) +UO2(Ox):3H2O = +1.000UO2+2 +1.000Ox-2 +3.000H2O + log_k -8.93 #05HUM/AND + delta_h -5.15 kJ/mol # + # Enthalpy of formation: -2702 kJ/mol 05HUM/AND + + +Uranophane +Ca(UO2)2(SiO3OH)2:5H2O = +1.000Ca+2 +2.000UO2+2 -6.000H+ +2.000H4(SiO4) +5.000H2O + log_k 9.42 #92NGU/SIL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Soddyite(synt1) +(UO2)2SiO4:2H2O = +2.000UO2+2 -4.000H+ +1.000H4(SiO4) +2.000H2O + log_k 3.9 #97PER/CAS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Soddyite(synt2) +(UO2)2SiO4:2H2O = +2.000UO2+2 -4.000H+ +1.000H4(SiO4) +2.000H2O + log_k 6.43 #07GOR/MAZ + delta_h -25.454 kJ/mol # + # Enthalpy of formation: -4045.4 kJ/mol 07GOR/MAZ + + +(UO2)3(PO4)2(cr) +(UO2)3(PO4)2 = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- + log_k 2.8 # + delta_h -170.9 kJ/mol # + # Enthalpy of formation: -5491.3 kJ/mol 92GRE/FUG + + +Bassetite +Fe(UO2)2(PO4)2 = +1.000Fe+2 +2.000UO2+2 -4.000H+ +2.000H2(PO4)- + log_k -1.07 #65MUT/HIR + delta_h -36.464 kJ/mol # + # Enthalpy of formation: -8996.928 kJ/mol + + +Becquerelite(syn) +Ca(UO2)6O4(OH)6:8H2O = +1.000Ca+2 +6.000UO2+2 -14.000H+ +18.000H2O + log_k 40.5 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Becquerelite(nat) +Ca(UO2)6O4(OH)6:8H2O = +1.000Ca+2 +6.000UO2+2 -14.000H+ +18.000H2O + log_k 29 #97CAS/BRU + delta_h -378.31 kJ/mol # + # Enthalpy of formation: -11423.63 kJ/mol 99CHE/EWI + + +UO4Ba(s) +UO4Ba = +1.000Ba+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k 17.64 # + delta_h -131.66 kJ/mol # + # Enthalpy of formation: -1993.8 kJ/mol 92GRE/FUG + + +CaU2O7:3H2O(cr) +CaU2O7:3H2O = +1.000Ca+2 +2.000UO2+2 -6.000H+ +6.000H2O + log_k 23.4 #05ALT/NEC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Clarkeite +Na(UO2)O(OH) = +1.000Na+ +1.000UO2+2 -3.000H+ +2.000H2O + log_k 9.4 #08GOR/FEI + delta_h -106.3 kJ/mol # + # Enthalpy of formation: -1724.7 kJ/mol 06KUB/HEL + + +PuO2:2H2O(am) +PuO2:2H2O = +1.000Pu+4 -4.000H+ +4.000H2O + log_k -2.37 #03GUI/FAN + delta_h -58.548 kJ/mol # + # Enthalpy of formation: -1624.667 kJ/mol + + +Pu(OH)4(am) +Pu(OH)4 = +1.000Pu+4 -4.000H+ +4.000H2O + log_k -0.8 #89LEM/GAR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +PuO2(coll,hyd) +PuO2 = +1.000Pu+4 -4.000H+ +2.000H2O + log_k 0.2 #07NEC/ALT + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pu(cr) +Pu = +1.000Pu+3 +3.000e- + log_k 101.43 # + delta_h -591.79 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 01LEM/FUG + + +U(cr) +U = +1.000U+4 +4.000e- + log_k 92.83 # + delta_h -591.2 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +UO2:2H2O(am) +UO2:2H2O = +1.000U+4 -4.000H+ +4.000H2O + log_k 1.5 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2.25(s) +UO2.25 = +1.000U+4 -4.500H+ -0.500e- +2.250H2O + log_k -1 # + delta_h -106.318 kJ/mol # + # Enthalpy of formation: -1128 kJ/mol 92GRE/FUG + + +UO2.34(beta) +UO2.34 = +1.000U+4 -4.680H+ -0.680e- +2.340H2O + log_k 0.63 # + delta_h -117.127 kJ/mol # + # Enthalpy of formation: -1141 kJ/mol 03GUI/FAN + + +UO2.67(s) +UO2.67 = +1.000U+4 -5.340H+ -1.340e- +2.670H2O + log_k 6.85 # + delta_h -161.823 kJ/mol # + # Enthalpy of formation: -1191.6 kJ/mol 92GRE/FUG + + +Coffinite(am) +U(SiO4) = +1.000U+4 -4.000H+ +1.000H4(SiO4) + log_k -1.5 #Estimation based on NEA Guidelines + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SeU(cr) +SeU = +1.000U+4 -1.000H+ +2.000e- +1.000HSe- + log_k 37.34 # + delta_h -304.9 kJ/mol # + # Enthalpy of formation: -272 kJ/mol 05OLI/NOL + + +UO3Na(s) +UO3Na = +1.000Na+ +1.000UO2+ -2.000H+ +1.000H2O + log_k 8.34 # + delta_h -56.397 kJ/mol # + # Enthalpy of formation: -1494.9 kJ/mol 92GRE/FUG + + +UO4Na3(cr) +UO4Na3 = +3.000Na+ +1.000UO2+ -4.000H+ +2.000H2O + log_k 56.28 # + delta_h -293.807 kJ/mol # + # Enthalpy of formation: -2024 kJ/mol 92GRE/FUG + + +Np(cr) +Np = +1.000Np+3 +3.000e- + log_k 89.85 # + delta_h -527.184 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 01LEM/FUG + + +NpO2OH(am,aged) +NpO2OH = +1.000NpO2+ -1.000H+ +1.000H2O + log_k 4.7 #01LEM/FUG + delta_h -41.111 kJ/mol # + # Enthalpy of formation: -1222.9 kJ/mol 01LEM/FUG + + +NpO2OH(am,fresh) +NpO2OH = +1.000NpO2+ -1.000H+ +1.000H2O + log_k 5.3 #01LEM/FUG + delta_h -41.111 kJ/mol # + # Enthalpy of formation: -1222.9 kJ/mol 01LEM/FUG + + +Np2O5(cr) +Np2O5 = +2.000NpO2+ -2.000H+ +1.000H2O + log_k 3.7 # + delta_h -79.492 kJ/mol # + # Enthalpy of formation: -2162.7 kJ/mol 01LEM/FUG + + +NpO3:H2O(cr) +NpO3:H2O = +1.000NpO2+2 -2.000H+ +2.000H2O + log_k 5.47 #01LEM/FUG + delta_h -52.24 kJ/mol # + # Enthalpy of formation: -1380.153 kJ/mol + + +NpO2(NH4)4(CO3)3(s) +NpO2(NH4)4(CO3)3 = +1.000NpO2+2 +4.000H+ +3.000CO3-2 +4.000NH3 + log_k -26.81 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +K4NpO2(CO3)3(s) +K4NpO2(CO3)3 = +4.000K+ +1.000NpO2+2 +3.000CO3-2 + log_k -26.4 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +TcO2:1.63H2O(s) +TcO2:1.63H2O = +1.000TcO(OH)2 +0.630H2O + log_k -8.4 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Tc(cr) +Tc = +1.000TcO(OH)2 +4.000H+ +4.000e- -3.000H2O + log_k -25.08 # + delta_h 108.17 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 99RAR/RAN + + +Eu(cr) +Eu = +1.000Eu+3 +3.000e- + log_k 100.64 # + delta_h -605.331 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +Eu(OH)3(am) +Eu(OH)3 = +1.000Eu+3 -3.000H+ +3.000H2O + log_k 17.6 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuO(s) +EuO = +1.000Eu+3 -2.000H+ +1.000e- +1.000H2O + log_k 44.77 # + delta_h -300.012 kJ/mol # + # Enthalpy of formation: -591.149 kJ/mol + + +Eu2O3(cubic) +Eu2O3 = +2.000Eu+3 -6.000H+ +3.000H2O + log_k 52.4 #95SPA/BRU + delta_h -405.453 kJ/mol # + # Enthalpy of formation: -1662.7 kJ/mol 82WAG/EVA + + +Eu3O4(s) +Eu3O4 = +3.000Eu+3 -8.000H+ +1.000e- +4.000H2O + log_k 93.02 # + delta_h -689.314 kJ/mol # + # Enthalpy of formation: -2270 kJ/mol + + +Eu(OH)3(cr) +Eu(OH)3 = +1.000Eu+3 -3.000H+ +3.000H2O + log_k 15.46 #98DIA/RAG + delta_h -127.542 kJ/mol # + # Enthalpy of formation: -1335.279 kJ/mol + + +EuCl3(s) +EuCl3 = +1.000Eu+3 +3.000Cl- + log_k 19.72 #96FAL/REA + delta_h -170.571 kJ/mol # + # Enthalpy of formation: -936 kJ/mol 82WAG/EVA + + +EuCl3:6H2O(s) +EuCl3:6H2O = +1.000Eu+3 +3.000Cl- +6.000H2O + log_k 5.2 #95SPA/BRU + delta_h -41.414 kJ/mol # + # Enthalpy of formation: -2780.137 kJ/mol + + +EuOCl(s) +EuOCl = +1.000Eu+3 -2.000H+ +1.000Cl- +1.000H2O + log_k 15.81 #95SPA/BRU + delta_h -154.741 kJ/mol # + # Enthalpy of formation: -903.5 kJ/mol + + +EuCl(OH)2(s) +EuCl(OH)2 = +1.000Eu+3 -2.000H+ +1.000Cl- +2.000H2O + log_k 9.13 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuF3(s) +EuF3 = +1.000Eu+3 +3.000F- + log_k -18.5 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuBr3(s) +EuBr3 = +1.000Eu+3 +3.000Br- + log_k 30.19 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuF3:0.5H2O(s) +EuF3:0.5H2O = +1.000Eu+3 +3.000F- +0.500H2O + log_k -17.2 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +EuCl2(s) +EuCl2 = +1.000Eu+3 +1.000e- +2.000Cl- + log_k 11.22 #95SPA/BRU + delta_h -115.491 kJ/mol # + # Enthalpy of formation: -824 kJ/mol 82WAG/EVA + + +EuSO4(s) +EuSO4 = +1.000Eu+3 +1.000e- +1.000SO4-2 + log_k -2.52 #95SPA/BRU + delta_h -92.864 kJ/mol # + # Enthalpy of formation: -1421.807 kJ/mol + + +Eu(NO3)3:6H2O(s) +Eu(NO3)3:6H2O = +1.000Eu+3 +3.000NO3- +6.000H2O + log_k 1.84 #95SPA/BRU + delta_h 16.839 kJ/mol # + # Enthalpy of formation: -2957.7 kJ/mol 82WAG/EVA + + +Eu(PO4):xH2O(s) +Eu(PO4) = +1.000Eu+3 -2.000H+ +1.000H2(PO4)- + log_k -4.84 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Eu(CO3)(OH):0.5H2O(s) +Eu(CO3)(OH):0.5H2O = +1.000Eu+3 -1.000H+ +1.000CO3-2 +1.500H2O + log_k -7.8 #95SPA/BRU + delta_h -55.906 kJ/mol # + # Enthalpy of formation: -1653.4 kJ/mol 05ROR/FUG + + +Eu(CO3)(OH)(cr) +Eu(CO3)(OH) = +1.000Eu+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -9.63 # + delta_h -43.391 kJ/mol # + # Enthalpy of formation: -1523 kJ/mol 05ROR/FUG + + +EuPO4:H2O(cr) +EuPO4:H2O = +1.000Eu+3 -2.000H+ +1.000H2(PO4)- +1.000H2O + log_k -6.44 #97LIU/BYR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Eu2(SO4)3:8H2O(s) +Eu2(SO4)3:8H2O = +2.000Eu+3 +3.000SO4-2 +8.000H2O + log_k -10.2 #95SPA/BRU + delta_h -90.974 kJ/mol # + # Enthalpy of formation: -6134.348 kJ/mol + + +Eu2O3(monoclinic) +Eu2O3 = +2.000Eu+3 -6.000H+ +3.000H2O + log_k 53.47 # + delta_h -418.514 kJ/mol # + # Enthalpy of formation: -1649.638 kJ/mol + + +Sm(cr) +Sm = +1.000Sm+3 +3.000e- + log_k 116.62 # + delta_h -691.199 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 79ROB/HEM + + +Sm2O3(s) +Sm2O3 = +2.000Sm+3 -6.000H+ +3.000H2O + log_k 43.11 # + delta_h -355.039 kJ/mol # + # Enthalpy of formation: -1884.849 kJ/mol + + +SmCl3:6H2O(s) +SmCl3:6H2O = +1.000Sm+3 +3.000Cl- +6.000H2O + log_k 4.8 #96FAL/REA + delta_h -38.311 kJ/mol # + # Enthalpy of formation: -2869.108 kJ/mol + + +SmF3:0.5H2O(s) +SmF3:0.5H2O = +1.000Sm+3 +3.000F- +0.500H2O + log_k -17.5 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SmOHCO3:0.5H2O(cr) +SmOHCO3:0.5H2O = +1.000Sm+3 -1.000H+ +1.000CO3-2 +1.500H2O + log_k -7.31 # + delta_h -51.074 kJ/mol # + # Enthalpy of formation: -1744.1 kJ/mol 05ROR/FUG + + +SmOHCO3(cr) +SmOHCO3 = +1.000Sm+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -10.23 # + delta_h -38.859 kJ/mol # + # Enthalpy of formation: -1613.4 kJ/mol 05ROR/FUG + + +SmPO4:H2O(cr) +SmPO4:H2O = +1.000Sm+3 -2.000H+ +1.000H2(PO4)- +1.000H2O + log_k -6.67 #97LIU/BYR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SmPO4:H2O(am) +SmPO4:H2O = +1.000Sm+3 -2.000H+ +1.000H2(PO4)- +1.000H2O + log_k -5 #05CET/WOO + delta_h -26.48 kJ/mol # + # Enthalpy of formation: -2253.149 kJ/mol 05CET/WOO + + +MordeniteCa +Ca0.515Al1.03Si4.97O12:3.1H2O = +0.515Ca+2 +1.030Al+3 -4.120H+ +4.970H4(SiO4) -4.780H2O + log_k -2.92 #09BLA + delta_h -74.768 kJ/mol # + # Enthalpy of formation: -6655.295 kJ/mol + + +Sm(OH)3(am) +Sm(OH)3 = +1.000Sm+3 -3.000H+ +3.000H2O + log_k 17.85 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2(CO3)3Na4(cr) +UO2(CO3)3Na4 = +4.000Na+ +1.000UO2+2 +3.000CO3-2 + log_k -27.18 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Na(TcO4):4H2O(s) +Na(TcO4):4H2O = +1.000Na+ +1.000TcO4- +4.000H2O + log_k 0.79 #99RAR/RAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +PdS(s) +PdS = -1.000H+ +1.000Pd+2 +1.000HS- + log_k -46.86 # + delta_h 244.293 kJ/mol # + # Enthalpy of formation: -70.71 kJ/mol 74MIL + + +Cd(SO4):2.67H2O(cr) +Cd(SO4):2.67H2O = +1.000Cd+2 +1.000SO4-2 +2.670H2O + log_k -1.55 # + delta_h -20.126 kJ/mol # + # Enthalpy of formation: -1728.3 kJ/mol 89COX/WAG + + +Si(cr) +Si = +4.000H+ +4.000e- +1.000H4(SiO4) -4.000H2O + log_k 63.19 # + delta_h -317.874 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Cristobalite +SiO2 = +1.000H4(SiO4) -2.000H2O + log_k -3.16 # + delta_h 16.5 kJ/mol # + # Enthalpy of formation: -906.034 kJ/mol 04FAB/SAX + + +H3Cit:H2O(cr) +H3Cit:H2O = +3.000H+ +1.000Cit-3 +1.000H2O + log_k -12.94 #05HUM/AND + delta_h 32.71 kJ/mol # + # Enthalpy of formation: -1838.46 kJ/mol + + +Pd(cr) +Pd = +1.000Pd+2 +2.000e- + log_k -33.03 #43TEM/WAT + delta_h 189.883 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Am(cr) +Am = +1.000Am+3 +3.000e- + log_k 104.89 # + delta_h -616.7 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 95SIL/BID + + +Am(CO3)(OH)(am) +Am(CO3)(OH) = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.000H2O + log_k -6.2 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Am(CO3)(OH)(cr) +Am(CO3)(OH) = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.000H2O + log_k -11.51 # + delta_h -25.26 kJ/mol # + # Enthalpy of formation: -1552.5 kJ/mol 05ROR/FUG + + +Ra(cr) +Ra = +1.000Ra+2 +2.000e- + log_k 98.44 # + delta_h -528.025 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +Ra(NO3)2(s) +Ra(NO3)2 = +1.000Ra+2 +2.000NO3- + log_k -2.21 # + delta_h 49.98 kJ/mol # + # Enthalpy of formation: -991.706 kJ/mol + + +Ra(SO4)(s) +Ra(SO4) = +1.000Ra+2 +1.000SO4-2 + log_k -10.26 #99SCH, 85LAN/RIE + delta_h 38.91 kJ/mol # + # Enthalpy of formation: -1476.275 kJ/mol + + +RaCl2:2H2O(s) +RaCl2:2H2O = +1.000Ra+2 +2.000Cl- +2.000H2O + log_k -0.73 # + delta_h 32.22 kJ/mol # + # Enthalpy of formation: -1466.065 kJ/mol + + +Ho(cr) +Ho = +1.000Ho+3 +3.000e- + log_k 118.31 # + delta_h -707.042 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +HoCl3:6H2O(s) +HoCl3:6H2O = +1.000Ho+3 +3.000Cl- +6.000H2O + log_k 5.39 #95SPA/BRU + delta_h -43.855 kJ/mol # + # Enthalpy of formation: -2879.407 kJ/mol + + +HoF3:0.5H2O(s) +HoF3:0.5H2O = +1.000Ho+3 +3.000F- +0.500H2O + log_k -16.4 #95SPA/BRU + delta_h -149.007 kJ/mol # + # Enthalpy of formation: -1707 kJ/mol 82WAG/EVA + + +Ho(OH)3(s) +Ho(OH)3 = -3.000H+ +1.000Ho+3 +3.000H2O + log_k 15.43 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ho(PO4):xH2O(s) +Ho(PO4) = -2.000H+ +1.000Ho+3 +1.000H2(PO4)- + log_k -4.64 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ho2O3(s) +Ho2O3 = -6.000H+ +2.000Ho+3 +3.000H2O + log_k 47.41 # + delta_h -390.718 kJ/mol # + # Enthalpy of formation: -1880.856 kJ/mol + + +Ho(OH)3(am) +Ho(OH)3 = -3.000H+ +1.000Ho+3 +3.000H2O + log_k 17.48 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +HoPO4:H2O(cr) +HoPO4:H2O = -2.000H+ +1.000Ho+3 +1.000H2(PO4)- +1.000H2O + log_k -5.56 #97LIU/BYR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +AmO2OH(am) +AmO2OH = -1.000H+ +1.000AmO2+ +1.000H2O + log_k 5.3 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ferrosilite +FeSiO3 = +1.000Fe+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k 32.71 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pyrrhotite +Fe0.87S = +0.870Fe+2 -1.000H+ -0.260e- +1.000HS- + log_k -5.59 # + delta_h 2.45 kJ/mol # + # Enthalpy of formation: -97.5 kJ/mol 95ROB/HEM + + +Nb2O5(s) +Nb2O5 = +2.000H+ +2.000Nb(OH)6- -7.000H2O + log_k -28.38 #97PEI/NGU + delta_h 52.4 kJ/mol #97PEI/NGU + # Enthalpy of formation: -1902.92 kJ/mol + + +Nb(cr) +Nb = +6.000H+ +1.000Nb(OH)6- +5.000e- -6.000H2O + log_k 41.82 # + delta_h -210.685 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +NaNbO3(s) +NaNbO3 = +1.000Na+ +1.000Nb(OH)6- -3.000H2O + log_k -3.66 # + delta_h 7.504 kJ/mol # + # Enthalpy of formation: -1316.013 kJ/mol + + +Rhodochrosite +Mn(CO3) = +1.000Mn+2 +1.000CO3-2 + log_k -11.13 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + delta_h -5.899 kJ/mol # + # Enthalpy of formation: -890.081 kJ/mol + + +PbI2(cr) +PbI2 = +1.000Pb+2 +2.000I- + log_k -8.05 # + delta_h 62.801 kJ/mol # + # Enthalpy of formation: -175.441 kJ/mol + + +Ba(SeO4)(cr) +Ba(SeO4) = +1.000Ba+2 +1.000SeO4-2 + log_k -7.56 #05OLI/NOL + delta_h 5.7 kJ/mol # + # Enthalpy of formation: -1144 kJ/mol 05OLI/NOL + + +Ho2(CO3)3(cr) +Ho2(CO3)3 = +2.000Ho+3 +3.000CO3-2 + log_k -33.8 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +BaCl2(cr) +BaCl2 = +1.000Ba+2 +2.000Cl- + log_k 2.3 # + delta_h -13.76 kJ/mol # + # Enthalpy of formation: -855.2 kJ/mol 95SIL/BID + + +BaO(cr) +BaO = +1.000Ba+2 -2.000H+ +1.000H2O + log_k 48.07 # + delta_h -272.53 kJ/mol # + # Enthalpy of formation: -548.1 kJ/mol 95SIL/BID + + +C(cr) +C = +6.000H+ +4.000e- +1.000CO3-2 -3.000H2O + log_k -32.15 # + delta_h 182.26 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +S(cr) +S = +8.000H+ +6.000e- +1.000SO4-2 -4.000H2O + log_k -35.84 # + delta_h 233.98 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Sm2(SO4)3(s) +Sm2(SO4)3 = +2.000Sm+3 +3.000SO4-2 + log_k -9.8 #95SPA/BRU + delta_h -211.318 kJ/mol # + # Enthalpy of formation: -3899.1 kJ/mol 82WAG/EVA + + +P(cr) +P = +6.000H+ +5.000e- +1.000H2(PO4)- -4.000H2O + log_k 33.04 # + delta_h -159.28 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +H4Edta(cr) +H4Edta = +4.000H+ +1.000Edta-4 + log_k -27.22 #05HUM/AND + delta_h 55 kJ/mol # + # Enthalpy of formation: -1759.8 kJ/mol + + +Ni(SO4):6H2O(s) +Ni(SO4):6H2O = +1.000Ni+2 +1.000SO4-2 +6.000H2O + log_k -2.25 #05GAM/BUG + delta_h 4.485 kJ/mol #05GAM/BUG + # Enthalpy of formation: -2683.817 kJ/mol + + +Ni(SO4)(cr) +Ni(SO4) = +1.000Ni+2 +1.000SO4-2 + log_k 4.75 #05GAM/BUG + delta_h -91.072 kJ/mol # + # Enthalpy of formation: -873.28 kJ/mol 05GAM/BUG + + +Ni(s) +Ni = +1.000Ni+2 +2.000e- + log_k 8.02 # + delta_h -55.012 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 05GAM/BUG + + +NiI2(s) +NiI2 = +1.000Ni+2 +2.000I- + log_k 9.61 # + delta_h -72.152 kJ/mol # + # Enthalpy of formation: -96.42 kJ/mol 05GAM/BUG + + +NiBr2(s) +NiBr2 = +1.000Ni+2 +2.000Br- + log_k 10.17 # + delta_h -84.332 kJ/mol # + # Enthalpy of formation: -213.5 kJ/mol 05GAM/BUG + + +Ni(BO2)2(s) +Ni(BO2)2 = +1.000Ni+2 +2.000B(OH)4- -4.000H2O + log_k -8.7 #92PEA/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +B2O3(am) +B2O3 = +2.000H+ +2.000B(OH)4- -5.000H2O + log_k -10.63 # + delta_h -6.711 kJ/mol # + # Enthalpy of formation: -1254.371 kJ/mol + + +B(cr) +B = +4.000H+ +3.000e- +1.000B(OH)4- -4.000H2O + log_k 35.93 # + delta_h -201.796 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +CaB4O7(s) +CaB4O7 = +1.000Ca+2 +2.000H+ +4.000B(OH)4- -9.000H2O + log_k -23.44 # + delta_h 9.373 kJ/mol # + # Enthalpy of formation: -3360.367 kJ/mol + + +B2O3(cr) +B2O3 = +2.000H+ +2.000B(OH)4- -5.000H2O + log_k -12.74 # + delta_h 12.418 kJ/mol # + # Enthalpy of formation: -1273.5 kJ/mol 01LEM/FUG + + +CaB2O4(s) +CaB2O4 = +1.000Ca+2 +2.000B(OH)4- -4.000H2O + log_k -2.18 # + delta_h -58.908 kJ/mol # + # Enthalpy of formation: -2031.004 kJ/mol + + +ZnB2O4(s) +ZnB2O4 = +1.000Zn+2 +2.000B(OH)4- -4.000H2O + log_k -10.19 #91BAL/NOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CdB2O4(s) +CdB2O4 = +1.000Cd+2 +2.000B(OH)4- -4.000H2O + log_k -8.64 #91BAL/NOR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +PbB2O4(s) +PbB2O4 = +1.000Pb+2 +2.000B(OH)4- -4.000H2O + log_k -10.87 #91BAL/NOR + delta_h 2.761 kJ/mol #91BAL/NOR + # Enthalpy of formation: -1548.753 kJ/mol + + +Na2B4O7(cr) +Na2B4O7 = +2.000Na+ +2.000H+ +4.000B(OH)4- -9.000H2O + log_k -16.06 # + delta_h 2.534 kJ/mol # + # Enthalpy of formation: -3291.208 kJ/mol + + +Na2B4O7:10H2O(s) +Na2B4O7:10H2O = +2.000Na+ +2.000H+ +4.000B(OH)4- +1.000H2O + log_k -24.58 # + delta_h 141.721 kJ/mol # + # Enthalpy of formation: -6288.445 kJ/mol + + +Pb(SeO4)(s) +Pb(SeO4) = +1.000Pb+2 +1.000SeO4-2 + log_k -6.9 #05OLI/NOL + delta_h 4.72 kJ/mol #05OLI/NOL + # Enthalpy of formation: -607.3 kJ/mol + + +Mo(s) +Mo = +8.000H+ +6.000e- +1.000MoO4-2 -4.000H2O + log_k -19.58 # + delta_h 146.32 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 82WAG/EVA + + +MoO2(s) +MoO2 = +4.000H+ +2.000e- +1.000MoO4-2 -2.000H2O + log_k -29.88 # + delta_h 162.517 kJ/mol # + # Enthalpy of formation: -587.857 kJ/mol + + +Sb2O5(s) +Sb2O5 = +2.000Sb(OH)5 -5.000H2O + log_k -7.4 #48TOU/MOU in 76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cd3(AsO4)2(s) +Cd3(AsO4)2 = +3.000Cd+2 +2.000AsO4-3 + log_k -32.62 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm(cr) +Cm = +3.000e- +1.000Cm+3 + log_k 104.31 #01KON + delta_h -615 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Cm(OH)3(am) +Cm(OH)3 = -3.000H+ +1.000Cm+3 +3.000H2O + log_k 17.9 #estimated from ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm(OH)3(cr) +Cm(OH)3 = -3.000H+ +1.000Cm+3 +3.000H2O + log_k 15.6 #estimated from ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm2O3(cr) +Cm2O3 = -6.000H+ +2.000Cm+3 +3.000H2O + log_k 53.1 # + delta_h -403.49 kJ/mol # + # Enthalpy of formation: -1684 kJ/mol 01KON + + +CmOHCO3(am) +CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O + log_k -6.12 #estimated in anlogy with Ln(III) and Am(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm2(CO3)3(am) +Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3 + log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cd(OH)2(s) +Cd(OH)2 = +1.000Cd+2 -2.000H+ +2.000H2O + log_k 13.86 #91RAI/FEL + delta_h -87.73 kJ/mol # + # Enthalpy of formation: -559.85 kJ/mol + + +Cm(PO4):xH2O(s) +Cm(PO4) = -2.000H+ +1.000H2(PO4)- +1.000Cm+3 + log_k -4.97 #estimated by correlation with Ln(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CmF3(cr) +CmF3 = +3.000F- +1.000Cm+3 + log_k -13.16 # + delta_h -32.036 kJ/mol # + # Enthalpy of formation: -1589.014 kJ/mol estimated by 97SVE/SHO equation + + +CmCl3(cr) +CmCl3 = +3.000Cl- +1.000Cm+3 + log_k 15.07 # + delta_h -141.84 kJ/mol # + # Enthalpy of formation: -974.4 kJ/mol 85BAR/PAR + + +CmOCl(cr) +CmOCl = -2.000H+ +1.000Cl- +1.000Cm+3 +1.000H2O + log_k 9.49 # + delta_h -104.71 kJ/mol # + # Enthalpy of formation: -963.2 kJ/mol 85BAR/PAR + + +Cm(CO3)(OH):0.5H2O(s) +Cm(CO3)(OH):0.5H2O = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.500H2O + log_k -7.78 #estimated by correlation with Ln(III) and An(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cm(CO3)(OH)(cr) +Cm(CO3)(OH) = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O + log_k -10.34 #estimated by correlation with Ln(III) and An(III) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Zn3(AsO4)2(s) +Zn3(AsO4)2 = +3.000Zn+2 +2.000AsO4-3 + log_k -27.45 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ni(SO4):7H2O(s) +Ni(SO4):7H2O = +1.000Ni+2 +1.000SO4-2 +7.000H2O + log_k -2.27 #05GAM/BUG + delta_h 12.167 kJ/mol #05GAM/BUG + # Enthalpy of formation: -2977.329 kJ/mol + + +NiCl2(s) +NiCl2 = +1.000Ni+2 +2.000Cl- + log_k 8.67 # + delta_h -84.272 kJ/mol # + # Enthalpy of formation: -304.9 kJ/mol 05GAM/BUG + + +NiCl2:4H2O(s) +NiCl2:4H2O = +1.000Ni+2 +2.000Cl- +4.000H2O + log_k 3.82 # + delta_h -18.444 kJ/mol #05GAM/BUG + # Enthalpy of formation: -1514.048 kJ/mol + + +NiCl2:6H2O(s) +NiCl2:6H2O = +1.000Ni+2 +2.000Cl- +6.000H2O + log_k 3.04 # + delta_h 0.548 kJ/mol # + # Enthalpy of formation: -2104.7 kJ/mol 05GAM/BUG + + +NiF2(s) +NiF2 = +1.000Ni+2 +2.000F- + log_k -0.18 # + delta_h -68.412 kJ/mol # + # Enthalpy of formation: -657.3 kJ/mol 05GAM/BUG + + +Heazlewoodite +Ni3S2 = +3.000Ni+2 -2.000H+ +2.000e- +2.000HS- + log_k -17.23 # + delta_h 19.564 kJ/mol # + # Enthalpy of formation: -217.2 kJ/mol 05GAM/BUG + + +Vaesite +NiS2 = +1.000Ni+2 -2.000H+ -2.000e- +2.000HS- + log_k -17.97 # + delta_h 40.388 kJ/mol # + # Enthalpy of formation: -128 kJ/mol 05GAM/BUG + + +Polydymite +Ni3S4 = +3.000Ni+2 -4.000H+ -2.000e- +4.000HS- + log_k -39.27 # + delta_h 96.116 kJ/mol # + # Enthalpy of formation: -326.352 kJ/mol 74MIL + + +Ni3(PO4)2(cr) +Ni3(PO4)2 = +3.000Ni+2 -4.000H+ +2.000H2(PO4)- + log_k 10.253 # + delta_h -188.236 kJ/mol # + # Enthalpy of formation: -2582 kJ/mol 89BAE/McK + + +Ni(SeO3):2H2O(cr) +Ni(SeO3):2H2O = +1.000Ni+2 +1.000SeO3-2 +2.000H2O + log_k -5.8 #05OLI/NOL + delta_h -24.502 kJ/mol # + # Enthalpy of formation: -1109.33 kJ/mol 05OLI/NOL + + +Ni(OH)2(s) +Ni(OH)2 = +1.000Ni+2 -2.000H+ +2.000H2O + log_k 11.03 # + delta_h -84.39 kJ/mol # + # Enthalpy of formation: -542.3 kJ/mol 05GAM/BUG + + +Trevorite +Fe2NiO4 = +2.000Fe+3 +1.000Ni+2 -8.000H+ +4.000H2O + log_k 9.4 # + delta_h -214.413 kJ/mol # + # Enthalpy of formation: -1081.173 kJ/mol + + +Cerussite +Pb(CO3) = +1.000Pb+2 +1.000CO3-2 + log_k -13.29 # + delta_h 27.414 kJ/mol # + # Enthalpy of formation: -701.723 kJ/mol + + +MoO3(s) +MoO3 = +2.000H+ +1.000MoO4-2 -1.000H2O + log_k -11.98 # + delta_h 34.001 kJ/mol # + # Enthalpy of formation: -745.171 kJ/mol + + +H2MoO4(s) +H2MoO4 = +2.000H+ +1.000MoO4-2 + log_k -13.17 # + delta_h 48.763 kJ/mol # + # Enthalpy of formation: -1045.763 kJ/mol + + +Mo3O8(s) +Mo3O8 = +8.000H+ +2.000e- +3.000MoO4-2 -4.000H2O + log_k -63.56 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +MoS2(s) +MoS2 = +6.000H+ +2.000e- +2.000HS- +1.000MoO4-2 -4.000H2O + log_k -69.91 # + delta_h 385.515 kJ/mol # + # Enthalpy of formation: -271.795 kJ/mol + + +MoS3(s) +MoS3 = +5.000H+ +3.000HS- +1.000MoO4-2 -4.000H2O + log_k -68.07 # + delta_h 354.849 kJ/mol # + # Enthalpy of formation: -257.429 kJ/mol + + +Cs2MoO4(s) +Cs2MoO4 = +2.000Cs+ +1.000MoO4-2 + log_k 2.21 # + delta_h 1.581 kJ/mol # + # Enthalpy of formation: -1514.581 kJ/mol + + +Rb2MoO4(s) +Rb2MoO4 = +1.000MoO4-2 +2.000Rb+ + log_k 3.1 # + delta_h -5.391 kJ/mol # + # Enthalpy of formation: -1493.849 kJ/mol + + +MgMoO4(s) +MgMoO4 = +1.000Mg+2 +1.000MoO4-2 + log_k -0.64 # + delta_h -62.967 kJ/mol # + # Enthalpy of formation: -1401.033 kJ/mol + + +CaMoO4(s) +CaMoO4 = +1.000Ca+2 +1.000MoO4-2 + log_k -7.9 # + delta_h 1.424 kJ/mol # + # Enthalpy of formation: -1541.424 kJ/mol + + +SrMoO4(s) +SrMoO4 = +1.000Sr+2 +1.000MoO4-2 + log_k -6.59 #54RAO in 74OHA/KEN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +BaMoO4(s) +BaMoO4 = +1.000Ba+2 +1.000MoO4-2 + log_k -7.83 # + delta_h 13.822 kJ/mol # + # Enthalpy of formation: -1545.622 kJ/mol + + +PbMoO4(s) +PbMoO4 = +1.000Pb+2 +1.000MoO4-2 + log_k -15.8 # + delta_h 55.795 kJ/mol # + # Enthalpy of formation: -1051.875 kJ/mol + + +FeMoO4(s) +FeMoO4 = +1.000Fe+2 +1.000MoO4-2 + log_k -8.35 # + delta_h -11.534 kJ/mol # + # Enthalpy of formation: -1075.466 kJ/mol + + +As(s) +As = +8.000H+ +5.000e- +1.000AsO4-3 -4.000H2O + log_k -52.59 # + delta_h 255.18 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +As2O5(s) +As2O5 = +6.000H+ +2.000AsO4-3 -3.000H2O + log_k -34.54 # + delta_h 6.08 kJ/mol # + # Enthalpy of formation: -924.87 kJ/mol 92GRE/FUG + + +Claudetite +As2O3 = +10.000H+ +4.000e- +2.000AsO4-3 -5.000H2O + log_k -81.39 # + delta_h 307.369 kJ/mol # + # Enthalpy of formation: -654.499 kJ/mol + + +Orpiment +As2S3 = +13.000H+ +4.000e- +3.000HS- +2.000AsO4-3 -8.000H2O + log_k -127.46 # + delta_h 552.683 kJ/mol # + # Enthalpy of formation: -91.223 kJ/mol + + +Realgar +AsS = +7.000H+ +3.000e- +1.000HS- +1.000AsO4-3 -4.000H2O + log_k -67.06 # + delta_h 310.286 kJ/mol # + # Enthalpy of formation: -71.406 kJ/mol + + +Ca(SeO3):H2O(s) +Ca(SeO3):H2O = +1.000Ca+2 +1.000SeO3-2 +1.000H2O + log_k -6.4 #05OLI/NOL + delta_h -11.19 kJ/mol # + # Enthalpy of formation: -1324.8 kJ/mol 05OLI/NOL + + +Cu(SeO3):2H2O(s) +Cu(SeO3):2H2O = +1.000Cu+2 +1.000SeO3-2 +2.000H2O + log_k -9.5 #Average value from 56CHU and 93SLA/POP in 05OLI/NOL + delta_h -15.32 kJ/mol # + # Enthalpy of formation: -998.6 kJ/mol 05OLI/NOL + + +Fe2(SeO3)3:6H2O(s) +Fe2(SeO3)3:6H2O = +2.000Fe+3 +3.000SeO3-2 +6.000H2O + log_k -41.58 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +HgSeO3(s) +HgSeO3 = +1.000Hg+2 +1.000SeO3-2 + log_k -16.2 #05OLI/NOL + delta_h 36.65 kJ/mol # + # Enthalpy of formation: -373.6 kJ/mol 05OLI/NOL + + +Downeyite +SeO2 = +2.000H+ +1.000SeO3-2 -1.000H2O + log_k -8.15 # + delta_h 4.06 kJ/mol # + # Enthalpy of formation: -225.39 kJ/mol 05OLI/NOL + + +Tc2O7:H2O(s) +Tc2O7:H2O = +2.000H+ +2.000TcO4- + log_k 14.1 # + delta_h -44.654 kJ/mol # + # Enthalpy of formation: -1414.146 kJ/mol 99RAR/RAN + + +Tc2O7(s) +Tc2O7 = +2.000H+ +2.000TcO4- -1.000H2O + log_k 15.31 # + delta_h -46.47 kJ/mol # + # Enthalpy of formation: -1126.5 kJ/mol 99RAR/RAN + + +K(TcO4)(s) +K(TcO4) = +1.000K+ +1.000TcO4- + log_k -2.28 # + delta_h 53.56 kJ/mol # + # Enthalpy of formation: -1035.1 kJ/mol 99RAR/RAN + + +Cu2Se(alfa) +Cu2Se = +2.000Cu+ -1.000H+ +1.000HSe- + log_k -45.89 #01SEB/POT + delta_h 216.94 kJ/mol # + # Enthalpy of formation: -59.3 kJ/mol 05OLI/NOL + + +CuSe(alfa) +CuSe = +1.000Cu+2 -1.000H+ +1.000HSe- + log_k -25.46 # + delta_h 118.7 kJ/mol # + # Enthalpy of formation: -39.5 kJ/mol 05OLI/NOL + + +Tiemannite +HgSe = +1.000Hg+2 -1.000H+ +1.000HSe- + log_k -45.43 # + delta_h 241.521 kJ/mol # + # Enthalpy of formation: -57.011 kJ/mol + + +MnSe(alfa) +MnSe = +1.000Mn+2 -1.000H+ +1.000HSe- + log_k 0.3 # + delta_h -28.579 kJ/mol # + # Enthalpy of formation: -177.921 kJ/mol + + +PdSe(s) +PdSe = -1.000H+ +1.000Pd+2 +1.000HSe- + log_k -49.11 # + delta_h 254.463 kJ/mol # + # Enthalpy of formation: -50.28 kJ/mol 74MIL + + +SnSe(alfa) +SnSe = +1.000Sn+2 -1.000H+ +1.000HSe- + log_k -21.63 # + delta_h 114.9 kJ/mol # + # Enthalpy of formation: -109.5 kJ/mol 05OLI/NOL + + +Se(s) +Se = -1.000H+ -2.000e- +1.000HSe- + log_k -7.62 # + delta_h 14.3 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +Se3U(cr) +Se3U = +1.000UO2+2 +1.000H+ +3.000HSe- -2.000H2O + log_k -18.27 # + delta_h 47.56 kJ/mol # + # Enthalpy of formation: -452 kJ/mol 92GRE/FUG + + +Ag(SeCn)(cr) +Ag(SeCn) = +1.000Ag+ -1.000H+ -2.000e- +1.000Cn- +1.000HSe- + log_k -27.03 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ag2(SeO4)(s) +Ag2(SeO4) = +2.000Ag+ +1.000SeO4-2 + log_k -7.86 #05OLI/NOL + delta_h 30.59 kJ/mol # + # Enthalpy of formation: -422.51 kJ/mol 05OLI/NOL + + +Mg(SeO4):6H2O(s) +Mg(SeO4):6H2O = +1.000Mg+2 +1.000SeO4-2 +6.000H2O + log_k -1.133 #05OLI/NOL + delta_h -4.08 kJ/mol # + # Enthalpy of formation: -2781.4 kJ/mol 05OLI/NOL + + +SeO3(cr) +SeO3 = +2.000H+ +1.000SeO4-2 -1.000H2O + log_k 20.36 # + delta_h -154.57 kJ/mol # + # Enthalpy of formation: -163.1 kJ/mol 05OLI/NOL + + +Zn(SeO4):6H2O(s) +Zn(SeO4):6H2O = +1.000Zn+2 +1.000SeO4-2 +6.000H2O + log_k -1.538 #05OLI/NOL + delta_h -13.33 kJ/mol # + # Enthalpy of formation: -2458.54 kJ/mol 05OLI/NOL + + +Ni(SeO4):6H2O(s) +Ni(SeO4):6H2O = +1.000Ni+2 +1.000SeO4-2 +6.000H2O + log_k -1.381 #05OLI/NOL + delta_h -3.787 kJ/mol # + # Enthalpy of formation: -2369.705 kJ/mol + + +Calcite +CaCO3 = +1.000Ca+2 +1.000CO3-2 + log_k -8.48 #82PLUM/BUS + delta_h -10.62 kJ/mol #82PLUM/BUS + # Enthalpy of formation: -1207.61 kJ/mol + + +Aragonite +CaCO3 = +1.000Ca+2 +1.000CO3-2 + log_k -8.31 # + delta_h -10.454 kJ/mol # + # Enthalpy of formation: -1207.776 kJ/mol 87GAR/PAR + + +Vaterite +CaCO3 = +1.000Ca+2 +1.000CO3-2 + log_k -7.9 # + delta_h -14.93 kJ/mol # + # Enthalpy of formation: -1203.3 kJ/mol 87GAR/PAR + + +Anhydrite +Ca(SO4) = +1.000Ca+2 +1.000SO4-2 + log_k -4.44 # + delta_h -17.94 kJ/mol # + # Enthalpy of formation: -1434.4 kJ/mol 95ROB/HEM + + +Hydroxyapatite +Ca5(OH)(PO4)3 = +5.000Ca+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k 14.35 #84NAN + delta_h -178.487 kJ/mol # + # Enthalpy of formation: -6730.143 kJ/mol + + +Fluorapatite +Ca5F(PO4)3 = +5.000Ca+2 -6.000H+ +1.000F- +3.000H2(PO4)- + log_k -0.91 #74HAG + delta_h -115.603 kJ/mol # + # Enthalpy of formation: -6842.547 kJ/mol + + +Brushite +Ca(HPO4):2H2O = +1.000Ca+2 -1.000H+ +1.000H2(PO4)- +2.000H2O + log_k 0.6 #84NAN + delta_h -7.375 kJ/mol # + # Enthalpy of formation: -2409.885 kJ/mol + + +Ca3(PO4)2(alfa) +Ca3(PO4)2 = +3.000Ca+2 -4.000H+ +2.000H2(PO4)- + log_k 10.22 #84NAN + delta_h -125.3 kJ/mol # + # Enthalpy of formation: -4108.9 kJ/mol + + +Ca2(Pyrophos)(s) +Ca2(Pyrophos) = +2.000Ca+2 +1.000Pyrophos-4 + log_k -15.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca(SO3)(s) +Ca(SO3) = +1.000Ca+2 +1.000SO3-2 + log_k -6.5 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca3(AsO4)2(s) +Ca3(AsO4)2 = +3.000Ca+2 +2.000AsO4-3 + log_k -18.9 # + delta_h -106.866 kJ/mol # + # Enthalpy of formation: -3298.413 kJ/mol + + +Rb(s) +Rb = +1.000e- +1.000Rb+ + log_k 49.76 # + delta_h -251.12 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 92GRE/FUG + + +Al(PO4)(cr) +Al(PO4) = +1.000Al+3 -2.000H+ +1.000H2(PO4)- + log_k -2.94 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + #delta_h kJ/mol # + # Enthalpy of formation: -1822.8 kJ/mol + + +Berlinite +Al(PO4) = +1.000Al+3 -2.000H+ +1.000H2(PO4)- + log_k -0.57 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ca(SeO4):2H2O(s) +Ca(SeO4):2H2O = +1.000Ca+2 +1.000SeO4-2 +2.000H2O + log_k -2.68 #05OLI/NOL + delta_h -9.16 kJ/mol # + # Enthalpy of formation: -1709 kJ/mol 05OLI/NOL + + +Portlandite +Ca(OH)2 = +1.000Ca+2 -2.000H+ +2.000H2O + log_k 22.81 #10BLA/BOU + delta_h -130.078 kJ/mol # + # Enthalpy of formation: -984.582 kJ/mol + + +MgF2(cr) +MgF2 = +1.000Mg+2 +2.000F- + log_k -9.22 #92GRE/FUG + delta_h -13.5 kJ/mol # + # Enthalpy of formation: -1124.2 kJ/mol + + +Mg(HPO4):3H2O(s) +Mg(HPO4):3H2O = +1.000Mg+2 -1.000H+ +1.000H2(PO4)- +3.000H2O + log_k 1.41 #01WEN/MUS + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mg3(PO4)2(cr) +Mg3(PO4)2 = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- + log_k 15.82 #68RAC/SOP + delta_h -214.093 kJ/mol # + # Enthalpy of formation: -3792.107 kJ/mol + + +Mg3(PO4)2:8H2O(s) +Mg3(PO4)2:8H2O = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- +8.000H2O + log_k 13.9 #63TAY/FRA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mg3(PO4)2:22H2O(s) +Mg3(PO4)2:22H2O = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- +22.000H2O + log_k 16 #63TAY/FRA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Brucite +Mg(OH)2 = +1.000Mg+2 -2.000H+ +2.000H2O + log_k 17.1 #03ALT/MET + delta_h -114.16 kJ/mol # + # Enthalpy of formation: -924.5 kJ/mol 95ROB/HEM + + +Sr(OH)2(s) +Sr(OH)2 = +1.000Sr+2 -2.000H+ +2.000H2O + log_k 27.51 # + delta_h -153.67 kJ/mol # + # Enthalpy of formation: -968.89 kJ/mol 98CHA + + +Strontianite +Sr(CO3) = +1.000Sr+2 +1.000CO3-2 + log_k -9.27 #84BUS/PLU + delta_h -0.366 kJ/mol # + # Enthalpy of formation: -1225.764 kJ/mol + + +Celestite +Sr(SO4) = +1.000Sr+2 +1.000SO4-2 + log_k -6.62 #06BLA/ING + delta_h -2.451 kJ/mol # + # Enthalpy of formation: -1457.788 kJ/mol + + +SrCl2(s) +SrCl2 = +1.000Sr+2 +2.000Cl- + log_k 8.12 # + delta_h -56.21 kJ/mol # + # Enthalpy of formation: -828.85 kJ/mol 98CHA + + +SrCl2:H2O(s) +SrCl2:H2O = +1.000Sr+2 +2.000Cl- +1.000H2O + log_k 4.91 # + delta_h -34.09 kJ/mol # + # Enthalpy of formation: -1136.8 kJ/mol 82WAG/EVA + + +SrCl2:6H2O(s) +SrCl2:6H2O = +1.000Sr+2 +2.000Cl- +6.000H2O + log_k 1.61 # + delta_h 23.76 kJ/mol # + # Enthalpy of formation: -2623.8 kJ/mol 82WAG/EVA + + +SrF2(cr) +SrF2 = +1.000Sr+2 +2.000F- + log_k -8.54 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sr(HPO4)(s) +Sr(HPO4) = +1.000Sr+2 -1.000H+ +1.000H2(PO4)- + log_k 0.28 #97MAR/SMI + delta_h -19.487 kJ/mol # + # Enthalpy of formation: -1834.012 kJ/mol + + +Sr3(PO4)2(s) +Sr3(PO4)2 = +3.000Sr+2 -4.000H+ +2.000H2(PO4)- + log_k 10.53 #06BLA/ING + delta_h -147.9 kJ/mol # + # Enthalpy of formation: -4110 kJ/mol 97KHA/JEM + + +Sr3(AsO4)2(s) +Sr3(AsO4)2 = +3.000Sr+2 +2.000AsO4-3 + log_k -16.08 # + delta_h -109.493 kJ/mol # + # Enthalpy of formation: -3319.487 kJ/mol + + +Sr(SeO3)(cr) +Sr(SeO3) = +1.000Sr+2 +1.000SeO3-2 + log_k -6.3 #05OLI/NOL + delta_h -6.16 kJ/mol # + # Enthalpy of formation: -1051.9 kJ/mol 05OLI/NOL + + +Sr(NO3)2(cr) +Sr(NO3)2 = +1.000Sr+2 +2.000NO3- + log_k 0.4 # + delta_h 17.76 kJ/mol # + # Enthalpy of formation: -982.36 kJ/mol 92GRE/FUG + + +Sr(NO3)2:2H2O(s) +Sr(NO3)2:2H2O = +1.000Sr+2 +2.000NO3- +2.000H2O + log_k 0.05 #25/08/1994 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Fe(PO4)(cr) +Fe(PO4) = +1.000Fe+3 -2.000H+ +1.000H2(PO4)- + log_k -6.24 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + delta_h -18.6 kJ/mol # + # Enthalpy of formation: -1333 kJ/mol + + +Ferrihydrite(am) +Fe(OH)3 = +1.000Fe+3 -3.000H+ +3.000H2O + log_k 2.54 #63SCH/MIC + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Goethite +FeOOH = +1.000Fe+3 -3.000H+ +2.000H2O + log_k 0.39 #63SCH/MIC + delta_h -61.522 kJ/mol # + # Enthalpy of formation: -559.124 kJ/mol + + +Hematite +Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O + log_k -1.02 #05GRI + delta_h -123.679 kJ/mol # + # Enthalpy of formation: -831.811 kJ/mol + + +Siderite +Fe(CO3) = +1.000Fe+2 +1.000CO3-2 + log_k -10.8 #92BRU/WER + delta_h -12.012 kJ/mol # + # Enthalpy of formation: -753.218 kJ/mol + + +Fe(OH)2(cr) +Fe(OH)2 = +1.000Fe+2 -2.000H+ +2.000H2O + log_k 12.76 # + delta_h -99.056 kJ/mol # + # Enthalpy of formation: -574.011 kJ/mol + + +Rhodochrosite(syn) +Mn(CO3) = +1.000Mn+2 +1.000CO3-2 + log_k -10.52 # + delta_h -6.792 kJ/mol # + # Enthalpy of formation: -889.188 kJ/mol 92JOH + + +Alabandite +MnS = +1.000Mn+2 -1.000H+ +1.000HS- + log_k 0.9 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn2(Pyrophos)(s) +Mn2(Pyrophos) = +2.000Mn+2 +1.000Pyrophos-4 + log_k -19.5 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn(H2SiO4)(s) +Mn(H2SiO4) = +1.000Mn+2 -2.000H+ +1.000H4(SiO4) + log_k 12.44 #88CHA/NEW + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Mn(SeO3):2H2O(cr) +Mn(SeO3):2H2O = +1.000Mn+2 +1.000SeO3-2 +2.000H2O + log_k -7.6 #05OLI/NOL + delta_h -18.92 kJ/mol # + # Enthalpy of formation: -1280.7 kJ/mol 05OLI/NOL + + +Pyrochroite +Mn(OH)2 = +1.000Mn+2 -2.000H+ +2.000H2O + log_k 15.3 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cu3(AsO4)2(s) +Cu3(AsO4)2 = +3.000Cu+2 +2.000AsO4-3 + log_k -34.88 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ba(OH)2:8H2O(cr) +Ba(OH)2:8H2O = +1.000Ba+2 -2.000H+ +10.000H2O + log_k 23.87 # + delta_h -52.509 kJ/mol # + # Enthalpy of formation: -3340.591 kJ/mol + + +Witherite +Ba(CO3) = +1.000Ba+2 +1.000CO3-2 + log_k -8.56 #86BUS/PLU + delta_h 2.941 kJ/mol #86BUS/PLU + # Enthalpy of formation: -1212.971 kJ/mol + + +Barite +Ba(SO4) = +1.000Ba+2 +1.000SO4-2 + log_k -9.97 #85LAN/MEL in 90NOR/PLU + delta_h 26.46 kJ/mol #85LAN/MEL in 90NOR/PLU + # Enthalpy of formation: -1470.6 kJ/mol + + +BaF2(cr) +BaF2 = +1.000Ba+2 +2.000F- + log_k -6.32 # + delta_h 1.631 kJ/mol # + # Enthalpy of formation: -1207.131 kJ/mol + + +Ba(SeO3)(s) +Ba(SeO3) = +1.000Ba+2 +1.000SeO3-2 + log_k -6.5 #05OLI/NOL + delta_h -5.26 kJ/mol # + # Enthalpy of formation: -1036.7 kJ/mol 05OLI/NOL + + +Cd(CO3)(s) +Cd(CO3) = +1.000Cd+2 +1.000CO3-2 + log_k -12.1 #91RAI/FEL + delta_h 1.482 kJ/mol # + # Enthalpy of formation: -752.632 kJ/mol + + +CdS(s) +CdS = +1.000Cd+2 -1.000H+ +1.000HS- + log_k -14.82 #99WAN/TES + delta_h 56.57 kJ/mol # + # Enthalpy of formation: -148.79 kJ/mol 06DEO/WAV + + +Pa(cr) +Pa = +4.000e- +1.000Pa+4 + log_k 98.75 # + delta_h -620 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 85BAR/PAR + + +PaO2(s) +PaO2 = -4.000H+ +1.000Pa+4 +2.000H2O + log_k 0.6 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pa2O5(s) +Pa2O5 = -2.000H+ +2.000PaO2+ +1.000H2O + log_k -4 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Hg2SeO3(s) +Hg2SeO3 = +1.000SeO3-2 +1.000Hg2+2 + log_k -15.2 #05OLI/NOL + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Zr(cr) +Zr = +4.000e- +1.000Zr+4 + log_k 92.59 # + delta_h -608.5 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 05BRO/CUR + + +ZrO2(cr) +ZrO2 = -4.000H+ +1.000Zr+4 +2.000H2O + log_k -7 # + delta_h -79.56 kJ/mol # + # Enthalpy of formation: -1100.6 kJ/mol 05BRO/CUR + + +Zr(OH)4(am,fresh) +Zr(OH)4 = -4.000H+ +1.000Zr+4 +4.000H2O + log_k -3.24 #05BRO/CUR + delta_h -89.62 kJ/mol # + # Enthalpy of formation: -1662.2 kJ/mol 05BRO/CUR + + +Zr(OH)4(am,aged) +Zr(OH)4 = -4.000H+ +1.000Zr+4 +4.000H2O + log_k -5.55 #Recalculated from 04EKB/KAL in 05BRO/CUR + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +ZrSiO4(s) +ZrSiO4 = -4.000H+ +1.000H4(SiO4) +1.000Zr+4 + log_k -14.36 # + delta_h -35.494 kJ/mol # + # Enthalpy of formation: -2034.2 kJ/mol 05BRO/CUR + + +Zr(SO4)2(cr) +Zr(SO4)2 = +2.000SO4-2 +1.000Zr+4 + log_k 1.24 # + delta_h -181.98 kJ/mol # + # Enthalpy of formation: -2245.2 kJ/mol 05BRO/CUR + + +Zr(SO4)2:4H2O(s) +Zr(SO4)2:4H2O = +2.000SO4-2 +1.000Zr+4 +4.000H2O + log_k -7.65 # + delta_h -99.6 kJ/mol # + # Enthalpy of formation: -3470.9 kJ/mol 05BRO/CUR + + +ZrF2(s) +ZrF2 = +2.000e- +2.000F- +1.000Zr+4 + log_k 32.61 # + delta_h -323.2 kJ/mol # + # Enthalpy of formation: -956 kJ/mol 97VIS/COR + + +ZrF3(s) +ZrF3 = +1.000e- +3.000F- +1.000Zr+4 + log_k 2.8 # + delta_h -181.55 kJ/mol # + # Enthalpy of formation: -1433 kJ/mol 97VIS/COR + + +ZrF4(beta) +ZrF4 = +4.000F- +1.000Zr+4 + log_k -27.25 # + delta_h -38.6 kJ/mol # + # Enthalpy of formation: -1911.3 kJ/mol 05BRO/CUR + + +ZrCl(s) +ZrCl = +3.000e- +1.000Cl- +1.000Zr+4 + log_k 69.24 # + delta_h -484.38 kJ/mol # + # Enthalpy of formation: -291.2 kJ/mol 05BRO/CUR + + +ZrCl2(s) +ZrCl2 = +2.000e- +2.000Cl- +1.000Zr+4 + log_k 51.65 # + delta_h -399.86 kJ/mol # + # Enthalpy of formation: -542.8 kJ/mol 05BRO/CUR + + +ZrCl3(s) +ZrCl3 = +1.000e- +3.000Cl- +1.000Zr+4 + log_k 40.72 # + delta_h -349.64 kJ/mol # + # Enthalpy of formation: -760.1 kJ/mol 05BRO/CUR + + +ZrCl4(s) +ZrCl4 = +4.000Cl- +1.000Zr+4 + log_k 28.6 # + delta_h -296.02 kJ/mol # + # Enthalpy of formation: -980.8 kJ/mol 05BRO/CUR + + +Zr(HPO4)2(alfa) +Zr(HPO4)2 = -2.000H+ +2.000H2(PO4)- +1.000Zr+4 + log_k -32.27 # + delta_h -47.5 kJ/mol # + # Enthalpy of formation: -3166.2 kJ/mol 05BRO/CUR + + +Ca2ZrSi3O12(cr) +Ca2ZrSi3O12 = +2.000Ca+2 -12.000H+ -4.000e- +3.000H4(SiO4) +1.000Zr+4 + log_k -68.27 # + delta_h 204.918 kJ/mol # + # Enthalpy of formation: -6283 kJ/mol 05BRO/CUR + + +Ca3ZrSi2O9(cr) +Ca3ZrSi2O9 = +3.000Ca+2 -10.000H+ +2.000H4(SiO4) +1.000Zr+4 +1.000H2O + log_k 47.87 # + delta_h -416.718 kJ/mol # + # Enthalpy of formation: -5029 kJ/mol 05BRO/CUR + + +SrZrSi2O7(cr) +SrZrSi2O7 = +1.000Sr+2 -6.000H+ +2.000H4(SiO4) +1.000Zr+4 -1.000H2O + log_k 5.2 # + delta_h -155.158 kJ/mol # + # Enthalpy of formation: -3640.8 kJ/mol 05BRO/CUR + + +Na2ZrSiO5(cr) +Na2ZrSiO5 = +2.000Na+ -6.000H+ +1.000H4(SiO4) +1.000Zr+4 +1.000H2O + log_k 13.19 # + delta_h -166.204 kJ/mol # + # Enthalpy of formation: -2670 kJ/mol 05BRO/CUR + + +Na2ZrSi2O7(cr) +Na2ZrSi2O7 = +2.000Na+ -6.000H+ +2.000H4(SiO4) +1.000Zr+4 -1.000H2O + log_k 3.74 # + delta_h -119.738 kJ/mol # + # Enthalpy of formation: -3606 kJ/mol 05BRO/CUR + + +Na2ZrSi3O9:2H2O(cr) +Na2ZrSi3O9:2H2O = +2.000Na+ -6.000H+ +3.000H4(SiO4) +1.000Zr+4 -1.000H2O + log_k 15.58 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Na2ZrSi4O11(cr) +Na2ZrSi4O11 = +2.000Na+ -6.000H+ +4.000H4(SiO4) +1.000Zr+4 -5.000H2O + log_k -13.56 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Na2ZrSi6O15:3H2O(cr) +Na2ZrSi6O15:3H2O = +2.000Na+ -6.000H+ +6.000H4(SiO4) +1.000Zr+4 -6.000H2O + log_k 16.46 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Na4Zr2Si3O12(cr) +Na4Zr2Si3O12 = +4.000Na+ -12.000H+ +3.000H4(SiO4) +2.000Zr+4 + log_k 15.51 # + delta_h -276.942 kJ/mol # + # Enthalpy of formation: -6285 kJ/mol 05BRO/CUR + + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = -2.000H+ +2.000H2(PO4)- +1.000Zr+4 +1.000H2O + log_k -27.08 #05BRO/CUR + delta_h -33.43 kJ/mol # + # Enthalpy of formation: -3466.1 kJ/mol 05BRO/CUR + + +ZrBr4(cr) +ZrBr4 = +4.000Br- +1.000Zr+4 + log_k 38.52 # + delta_h -334.64 kJ/mol # + # Enthalpy of formation: -759.5 kJ/mol 05BRO/CUR + + +ZrI4(cr) +ZrI4 = +4.000I- +1.000Zr+4 + log_k 44.59 # + delta_h -346.72 kJ/mol # + # Enthalpy of formation: -488.9 kJ/mol 05BRO/CUR + + +AmCl6Cs2Na(cr) +AmCl6Cs2Na = +1.000Na+ +2.000Cs+ +1.000Am+3 +6.000Cl- + log_k 12.56 # + delta_h -59.72 kJ/mol # + # Enthalpy of formation: -2315.8 kJ/mol 03GUI/FAN + + +HfO2(am) +HfO2 = -4.000H+ +1.000Hf+4 +2.000H2O + log_k 0.9 #01RAI/XIA + #delta_h kJ/mol # + # Enthalpy of formation: -1101.7 kJ/mol 98KAR/CHE + + +HfO2(cr) +HfO2 = -4.000H+ +1.000Hf+4 +2.000H2O + log_k -5.6 # + #delta_h kJ/mol # + # Enthalpy of formation: -1117.63 kJ/mol 75KOR/USH + + +Hf(HPO4)2:H2O(s) +Hf(HPO4)2:H2O = -2.000H+ +2.000H2(PO4)- +1.000Hf+4 +1.000H2O + log_k -21.05 #25HEV/KIM recalculated + #delta_h kJ/mol # + # Enthalpy of formation: -3481.6 kJ/mol 97KAR/CHE + + +Sb(cr) +Sb = +3.000H+ +3.000e- +1.000Sb(OH)3 -3.000H2O + log_k -11.67 # + delta_h 83.6 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +Valentinite +Sb2O3 = +2.000Sb(OH)3 -3.000H2O + log_k -8.48 #52GAY/GAY in 76BAE/MES + delta_h 18.5 kJ/mol # + # Enthalpy of formation: -708.77 kJ/mol 62MAH in 03ZOT/SHI + + +Stibnite +Sb2S3 = +3.000H+ +3.000HS- +2.000Sb(OH)3 -6.000H2O + log_k -56.03 # + delta_h 269.695 kJ/mol # + # Enthalpy of formation: -151.4 kJ/mol 95ROB/HEM + + +Hydrocerussite +Pb3(CO3)2(OH)2 = +3.000Pb+2 -2.000H+ +2.000CO3-2 +2.000H2O + log_k -17.91 # + delta_h -5.16 kJ/mol # + # Enthalpy of formation: -1914.2 kJ/mol 83SAN/BAR + + +Cr(s) +Cr = +8.000H+ +6.000e- +1.000CrO4-2 -4.000H2O + log_k -39.31 # + delta_h 264.3 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + +CrO2(cr) +CrO2 = +4.000H+ +2.000e- +1.000CrO4-2 -2.000H2O + log_k -51.68 # + delta_h 290.56 kJ/mol # + # Enthalpy of formation: -597.9 kJ/mol 93BAR, 04CHI + + +CrO3(cr) +CrO3 = +2.000H+ +1.000CrO4-2 -1.000H2O + log_k -3.02 # + delta_h -10.07 kJ/mol # + # Enthalpy of formation: -583.1 kJ/mol 98BAL/NOR, 04CHI + + +Cr(OH)2(cr) +Cr(OH)2 = -2.000H+ +1.000Cr+2 +2.000H2O + log_k 11 #41HUM/STO, 04CHI + delta_h -75.459 kJ/mol # + # Enthalpy of formation: -653.82 kJ/mol + + +CrS(s) +CrS = -1.000H+ +1.000HS- +1.000Cr+2 + log_k 1.66 # + delta_h -38.8 kJ/mol # + # Enthalpy of formation: -135.143 kJ/mol 84PAN + + +CrCl2(cr) +CrCl2 = +2.000Cl- +1.000Cr+2 + log_k 12.73 # + delta_h -103.5 kJ/mol # + # Enthalpy of formation: -388.3 kJ/mol 98BAL/NOR + + +Cr(OH)3(cr) +Cr(OH)3 = -3.000H+ +1.000Cr+3 +3.000H2O + log_k 9.35 #87RAI/SAS, 04CHI + delta_h -115.31 kJ/mol # + # Enthalpy of formation: -982.679 kJ/mol + + +Cr2O3(cr) +Cr2O3 = -6.000H+ +2.000Cr+3 +3.000H2O + log_k 7.75 # + delta_h -198 kJ/mol # + # Enthalpy of formation: -1140.5 kJ/mol 04CHI + + +CrPO4(green) +CrPO4 = -2.000H+ +1.000H2(PO4)- +1.000Cr+3 + log_k -3.06 #51ZHA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +CrPO4(purple) +CrPO4 = -2.000H+ +1.000H2(PO4)- +1.000Cr+3 + log_k 2.56 #51ZHA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Cr2(SO4)3(s) +Cr2(SO4)3 = +3.000SO4-2 +2.000Cr+3 + log_k 4.38 # + delta_h -277.72 kJ/mol # + # Enthalpy of formation: -2931.3 kJ/mol 91KNA/KUB + + +Cr2S3(s) +Cr2S3 = -3.000H+ +3.000HS- +2.000Cr+3 + log_k 3.26 # + delta_h -195.2 kJ/mol # + # Enthalpy of formation: -334.7 kJ/mol 84PAN + + +CrCl3(cr) +CrCl3 = +3.000Cl- +1.000Cr+3 + log_k 20.19 # + delta_h -197.3 kJ/mol # + # Enthalpy of formation: -544.4 kJ/mol 98BAL/NOR + + +Smectite-MX80 +(Ca0.01Na0.434K0.026)(Si3.612Al0.388)(Al1.608Fe0.184Fe0.038Mg0.228)O10(OH)2 = +0.010Ca+2 +0.228Mg+2 +0.026K+ +0.434Na+ +0.184Fe+3 +0.038Fe+2 +1.996Al+3 -7.552H+ +3.612H4(SiO4) -2.448H2O + log_k 8.21 # + delta_h -214.262 kJ/mol # + # Enthalpy of formation: -5673.71 kJ/mol 09GAI + + +UO4Li2(s) +UO4Li2 = +2.000Li+ +1.000UO2+2 -4.000H+ +2.000H2O + log_k 27.94 # + delta_h -179.4 kJ/mol # + # Enthalpy of formation: -1968.2 kJ/mol 92GRE/FUG + + +Anglesite +Pb(SO4) = +1.000Pb+2 +1.000SO4-2 + log_k -7.85 # + delta_h 11.55 kJ/mol # + # Enthalpy of formation: -919.97 kJ/mol 89COX/WAG + + +PbF2(s) +PbF2 = +1.000Pb+2 +2.000F- + log_k -7.52 #99LOT/OCH + delta_h 6.53 kJ/mol # + # Enthalpy of formation: -676.31 kJ/mol + + +Np(CO3)(OH)(s) +Np(CO3)(OH) = +1.000Np+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -6.06 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Np(OH)3(s) +Np(OH)3 = +1.000Np+3 -3.000H+ +3.000H2O + log_k 18 #80ALL/KIP + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Galena +PbS = +1.000Pb+2 -1.000H+ +1.000HS- + log_k -14.84 # + delta_h 82.94 kJ/mol # + # Enthalpy of formation: -98.32 kJ/mol 98CHA + + +Pb(HPO4)(s) +Pb(HPO4) = +1.000Pb+2 -1.000H+ +1.000H2(PO4)- + log_k -4.25 #74NRI + delta_h 16.436 kJ/mol # + # Enthalpy of formation: -1318.116 kJ/mol + + +Pb3(PO4)2(s) +Pb3(PO4)2 = +3.000Pb+2 -4.000H+ +2.000H2(PO4)- + log_k -5.26 #74NRI + delta_h -3.548 kJ/mol # + # Enthalpy of formation: -2598.892 kJ/mol + + +Pyromorphite-OH +Pb5(OH)(PO4)3 = +5.000Pb+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k -4.15 #74NRI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pb2(SiO4)(s) +Pb2(SiO4) = +2.000Pb+2 -4.000H+ +1.000H4(SiO4) + log_k 15.89 # + delta_h -81.474 kJ/mol # + # Enthalpy of formation: -1377.88 kJ/mol 98CHA + + +Pb3(AsO4)2(s) +Pb3(AsO4)2 = +3.000Pb+2 +2.000AsO4-3 + log_k -35.4 #74NAU/RYZ + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Minnesotaite +Fe3Si4O10(OH)2 = +3.000Fe+2 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k 14.93 # + delta_h -148.466 kJ/mol # + # Enthalpy of formation: -4822.99 kJ/mol 83MIY/KLE + + +Greenalite +Fe3Si2O5(OH)4 = +3.000Fe+2 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k 21.77 # + delta_h -177.218 kJ/mol # + # Enthalpy of formation: -3301 kJ/mol 83MIY/KLE + + +Pb(SeO3)(s) +Pb(SeO3) = +1.000Pb+2 +1.000SeO3-2 + log_k -12.5 #05OLI/NOL + delta_h 25.84 kJ/mol # + # Enthalpy of formation: -532.08 kJ/mol 05OLI/NOL + + +Pb(cr) +Pb = +1.000Pb+2 +2.000e- + log_k 4.25 # + delta_h 0.92 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +Co3(AsO4)2(s) +Co3(AsO4)2 = +3.000Co+2 +2.000AsO4-3 + log_k -27.56 # + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ag2(CO3)(s) +Ag2(CO3) = +2.000Ag+ +1.000CO3-2 + log_k -11.05 # + delta_h 42.073 kJ/mol # + # Enthalpy of formation: -505.723 kJ/mol + + +AgCl(cr) +AgCl = +1.000Ag+ +1.000Cl- + log_k -9.75 # + delta_h 65.72 kJ/mol # + # Enthalpy of formation: -127.01 kJ/mol 92GRE/FUG + + +AgBr(s) +AgBr = +1.000Ag+ +1.000Br- + log_k -12.29 # + delta_h 84.725 kJ/mol # + # Enthalpy of formation: -100.345 kJ/mol + + +AgI(s) +AgI = +1.000Ag+ +1.000I- + log_k -16.04 # + delta_h 110.764 kJ/mol # + # Enthalpy of formation: -61.754 kJ/mol + + +Acanthite +Ag2S = +2.000Ag+ -1.000H+ +1.000HS- + log_k -36.07 # + delta_h 224.768 kJ/mol # + # Enthalpy of formation: -29.488 kJ/mol + + +Ag2(MoO4)(s) +Ag2(MoO4) = +2.000Ag+ +1.000MoO4-2 + log_k -11.46 # + delta_h 55.354 kJ/mol # + # Enthalpy of formation: -840.774 kJ/mol + + +Compreignacite +K2(UO2)6O4(OH)6:7H2O = +2.000K+ +6.000UO2+2 -14.000H+ +17.000H2O + log_k 35.8 #08GOR/FEI + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sodium-compreignacite +Na2(UO2)6O4(OH)6:7H2O = +2.000Na+ +6.000UO2+2 -14.000H+ +17.000H2O + log_k 39.4 #08GOR/FEI + delta_h -517.39 kJ/mol # + # Enthalpy of formation: -10936.4 kJ/mol 06KUB/HEL + + +Ag2(SeO3)(s) +Ag2(SeO3) = +2.000Ag+ +1.000SeO3-2 + log_k -15.8 #05OLI/NOL + delta_h 67.86 kJ/mol # + # Enthalpy of formation: -363.44 kJ/mol 05OLI/NOL + + +Ag(OH)(s) +Ag(OH) = +1.000Ag+ -1.000H+ +1.000H2O + log_k 6.3 #76BAE/MES + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Al(PO4):2H2O(s) +Al(PO4):2H2O = +1.000Al+3 -2.000H+ +1.000H2(PO4)- +2.000H2O + log_k -2.51 #620BRG91.025 ANDRA 21.10.94 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Al2(OH)(PO4)2(s) +Al2(OH)(PO4)2 = +2.000Al+3 -5.000H+ -1.000e- +2.000H2(PO4)- +1.000H2O + log_k -15.88 #620BRG91.025 ANDRA 21.10.94 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Kaolinite +Al2(Si2O5)(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k 6.48 # + delta_h -169.718 kJ/mol # + # Enthalpy of formation: -4115.3 kJ/mol 01FIA/NAV + + +Gibbsite +Al(OH)3 = +1.000Al+3 -3.000H+ +3.000H2O + log_k 7.74 #95POK/HEL + delta_h -102.759 kJ/mol # + # Enthalpy of formation: -1293.131 kJ/mol + + +Cs2(CO3)(s) +Cs2(CO3) = +2.000Cs+ +1.000CO3-2 + log_k 9.9 # + delta_h -55.348 kJ/mol # + # Enthalpy of formation: -1135.882 kJ/mol + + +Cs2(SO4)(s) +Cs2(SO4) = +2.000Cs+ +1.000SO4-2 + log_k 0.58 # + delta_h 17.756 kJ/mol # + # Enthalpy of formation: -1443.096 kJ/mol + + +Romarchite +SnO = +1.000Sn+2 -2.000H+ +1.000H2O + log_k 2.5 #02HUM/BER + delta_h -15.439 kJ/mol # + # Enthalpy of formation: -279.291 kJ/mol + + +Herzenbergite +SnS = +1.000Sn+2 -1.000H+ +1.000HS- + log_k -14.7 #87PEI/FRE recalculated in 02HUM/BER + delta_h 75.951 kJ/mol # + # Enthalpy of formation: -101.152 kJ/mol + + +Sn(OH)4(s) +Sn(OH)4 = +1.000Sn+4 -4.000H+ +4.000H2O + log_k -1.28 #70BAR/KLI in 01SEB/POT + delta_h -2.82 kJ/mol # + # Enthalpy of formation: -1110 kJ/mol 82WAG/EVA + + +SnO2(am) +SnO2 = +1.000Sn+4 -4.000H+ +2.000H2O + log_k -6.81 #02HUM/BER + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Berndtite +SnS2 = +1.000Sn+4 -2.000H+ +2.000HS- + log_k -29.31 # + delta_h 147.7 kJ/mol # + # Enthalpy of formation: -149.8 kJ/mol 95ROB/HEM + + +Quartz +SiO2 = +1.000H4(SiO4) -2.000H2O + log_k -3.74 # + delta_h 21.166 kJ/mol # + # Enthalpy of formation: -910.7 kJ/mol 82RIC/BOT + + +Pyrite +FeS2 = +1.000Fe+2 -2.000H+ -2.000e- +2.000HS- + log_k -15.79 # + delta_h 45.05 kJ/mol # + # Enthalpy of formation: -167.65 kJ/mol 76RAU in 04CHI + + +MnO2(s) +MnO2 = +1.000Mn+2 -4.000H+ -2.000e- +2.000H2O + log_k 42 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Plattnerite +PbO2 = +1.000Pb+2 -4.000H+ -2.000e- +2.000H2O + log_k 49.6 # + delta_h -296.27 kJ/mol # + # Enthalpy of formation: -274.47 kJ/mol 98CHA + + +UO4Sr(alfa) +UO4Sr = +1.000Sr+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k 19.16 # + delta_h -151.96 kJ/mol # + # Enthalpy of formation: -1989.6 kJ/mol 92GRE/FUG + + +Th(HPO4)2(s) +Th(HPO4)2 = +1.000Th+4 -2.000H+ +2.000H2(PO4)- + log_k -16.11 #Estimated from An(IV) correlations + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +ThO2(aged) +ThO2 = +1.000Th+4 -4.000H+ +2.000H2O + log_k 8.5 #09RAN/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2(SO4):3H2O(cr) +UO2(SO4):3H2O = +1.000UO2+2 +1.000SO4-2 +3.000H2O + log_k -1.5 #92GRE/FUG + delta_h -34.33 kJ/mol # + # Enthalpy of formation: -2751.5 kJ/mol 92GRE/FUG + + +UO2(SO4):3.5H2O(cr) +UO2(SO4):3.5H2O = +1.000UO2+2 +1.000SO4-2 +3.500H2O + log_k -1.59 # + delta_h -27.145 kJ/mol # + # Enthalpy of formation: -2901.6 kJ/mol 92GRE/FUG + + +UO2(SO3)(cr) +UO2(SO3) = +1.000UO2+2 +1.000SO3-2 + log_k -15.83 # + delta_h 6.45 kJ/mol # + # Enthalpy of formation: -1661 kJ/mol 92GRE/FUG + + +UO2(SO4)(cr) +UO2(SO4) = +1.000UO2+2 +1.000SO4-2 + log_k 1.89 #92GRE/FUG + delta_h -83.2 kJ/mol # + # Enthalpy of formation: -1845.14 kJ/mol 92GRE/FUG + + +(UO2)3(AsO4)2(cr) +(UO2)3(AsO4)2 = +3.000UO2+2 +2.000AsO4-3 + log_k -27.4 # + delta_h -143.88 kJ/mol # + # Enthalpy of formation: -4689.4 kJ/mol 92GRE/FUG + + +(UO2)2(As2O7)(cr) +(UO2)2(As2O7) = +2.000UO2+2 +2.000H+ +2.000AsO4-3 -1.000H2O + log_k -29.01 # + delta_h -102.45 kJ/mol # + # Enthalpy of formation: -3426 kJ/mol 92GRE/FUG + + +(UO2)3(PO4)2:6H2O(s) +(UO2)3(PO4)2:6H2O = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- +6.000H2O + log_k -10.2 # + delta_h -48.78 kJ/mol # + # Enthalpy of formation: -7328.4 kJ/mol 03GUI/FAN + + +UO3(alfa) +UO3 = +1.000UO2+2 -2.000H+ +1.000H2O + log_k 9.52 # + delta_h -92.42 kJ/mol # + # Enthalpy of formation: -1212.41 kJ/mol 03GUI/FAN + + +UO3(beta) +UO3 = +1.000UO2+2 -2.000H+ +1.000H2O + log_k 8.3 # + delta_h -84.53 kJ/mol # + # Enthalpy of formation: -1220.3 kJ/mol 92GRE/FUG + + +UO2(OH)2(beta) +UO2(OH)2 = +1.000UO2+2 -2.000H+ +2.000H2O + log_k 4.93 # + delta_h -56.86 kJ/mol # + # Enthalpy of formation: -1533.8 kJ/mol 92GRE/FUG + + +Schoepite +UO3:2H2O = +1.000UO2+2 -2.000H+ +3.000H2O + log_k 5.96 #91SAN/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Schoepite(des) +UO3:0.9H2O = +1.000UO2+2 -2.000H+ +1.900H2O + log_k 5 # + delta_h -55.777 kJ/mol # + # Enthalpy of formation: -1506.3 kJ/mol 92GRE/FUG + + +UO2(SO4):2.5H2O(cr) +UO2(SO4):2.5H2O = +1.000UO2+2 +1.000SO4-2 +2.500H2O + log_k -1.59 # + delta_h -35.915 kJ/mol # + # Enthalpy of formation: -2607 kJ/mol 92GRE/FUG + + +(UO2)3(PO4)2:4H2O(cr) +(UO2)3(PO4)2:4H2O = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- +4.000H2O + log_k -14.15 #92SAN/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +UO2(HPO4):4H2O(cr) +UO2(HPO4):4H2O = +1.000UO2+2 -1.000H+ +1.000H2(PO4)- +4.000H2O + log_k -4.64 #92GRE/FUG + delta_h 5.048 kJ/mol # + # Enthalpy of formation: -3469.968 kJ/mol + + +UO4Na2(alfa) +UO4Na2 = +2.000Na+ +1.000UO2+2 -4.000H+ +2.000H2O + log_k 30.03 # + delta_h -173.64 kJ/mol # + # Enthalpy of formation: -1897.7 kJ/mol 92GRE/FUG + + +UO4Ca(cr) +UO4Ca = +1.000Ca+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k 15.93 # + delta_h -131.36 kJ/mol # + # Enthalpy of formation: -2002.3 kJ/mol 92GRE/FUG + + +UO4Mg(cr) +UO4Mg = +1.000Mg+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k 23.23 # + delta_h -200.36 kJ/mol # + # Enthalpy of formation: -1857.3 kJ/mol 92GRE/FUG + + +PuO2(OH)2:H2O(s) +PuO2(OH)2:H2O = +1.000PuO2+2 -2.000H+ +3.000H2O + log_k 5.5 #01LEM/FUG + delta_h -46.718 kJ/mol # + # Enthalpy of formation: -1632.808 kJ/mol + + +PuO2(CO3)(s) +PuO2(CO3) = +1.000PuO2+2 +1.000CO3-2 + log_k -14.65 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +PuO2(OH)(s) +PuO2(OH) = +1.000PuO2+ -1.000H+ +1.000H2O + log_k 5 #01LEM/FUG + delta_h -36.164 kJ/mol # + # Enthalpy of formation: -1159.793 kJ/mol + + +PuO2(s) +PuO2 = +1.000Pu+4 -4.000H+ +2.000H2O + log_k -8.03 # + delta_h -55.755 kJ/mol # + # Enthalpy of formation: -1055.8 kJ/mol 01LEM/FUG + + +PuF4(s) +PuF4 = +1.000Pu+4 +4.000F- + log_k -26.07 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = +1.000Pu+4 -2.000H+ +2.000H2(PO4)- + log_k -16.03 #01LEM/FUG + delta_h -32.718 kJ/mol # + # Enthalpy of formation: -3112.377 kJ/mol + + +Pu2O3(s) +Pu2O3 = +2.000Pu+3 -6.000H+ +3.000H2O + log_k 50.63 # + delta_h -385.07 kJ/mol # + # Enthalpy of formation: -1656 kJ/mol 01LEM/FUG + + +Pu(OH)3(cr) +Pu(OH)3 = +1.000Pu+3 -3.000H+ +3.000H2O + log_k 15.8 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pu(CO3)(OH)(s) +Pu(CO3)(OH) = +1.000Pu+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -5.74 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Pu(PO4)(s,hyd) +Pu(PO4) = +1.000Pu+3 -2.000H+ +1.000H2(PO4)- + log_k -5.04 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +U(HPO4)2:4H2O(s) +U(HPO4)2:4H2O = +1.000U+4 -2.000H+ +2.000H2(PO4)- +4.000H2O + log_k -16.07 #92GRE/FUG + delta_h -4.902 kJ/mol # + # Enthalpy of formation: -4334.819 kJ/mol + + +U(OH)2(SO4)(cr) +U(OH)2(SO4) = +1.000U+4 -2.000H+ +1.000SO4-2 +2.000H2O + log_k -3.17 #92GRE/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +US2(cr) +US2 = +1.000U+4 -2.000H+ +2.000HS- + log_k -2.43 # + delta_h -103.4 kJ/mol # + # Enthalpy of formation: -520.4 kJ/mol 92GRE/FUG + + +U(SO4)2(cr) +U(SO4)2 = +1.000U+4 +2.000SO4-2 + log_k -11.68 # + delta_h -100.28 kJ/mol # + # Enthalpy of formation: -2309.6 kJ/mol 92GRE/FUG + + +U(SO4)2:4H2O(cr) +U(SO4)2:4H2O = +1.000U+4 +2.000SO4-2 +4.000H2O + log_k -11.72 # + delta_h -70 kJ/mol # + # Enthalpy of formation: -3483.2 kJ/mol 92GRE/FUG + + +U(SO4)2:8H2O(cr) +U(SO4)2:8H2O = +1.000U+4 +2.000SO4-2 +8.000H2O + log_k -12.77 # + delta_h -33.92 kJ/mol # + # Enthalpy of formation: -4662.6 kJ/mol 92GRE/FUG + + +USe2(beta) +USe2 = +1.000U+4 -2.000H+ +2.000HSe- + log_k 2.82 # + delta_h -135.6 kJ/mol # + # Enthalpy of formation: -427 kJ/mol 92GRE/FUG + + +Uraninite +UO2 = +1.000U+4 -4.000H+ +2.000H2O + log_k -4.85 # + delta_h -77.86 kJ/mol # + # Enthalpy of formation: -1085 kJ/mol 92GRE/FUG + + +Coffinite +U(SiO4) = +1.000U+4 -4.000H+ +1.000H4(SiO4) + log_k -7.8 # + delta_h -61.07 kJ/mol # + # Enthalpy of formation: -1991.326 kJ/mol + + +Rutherfordine +(UO2)(CO3) = +1.000UO2+2 +1.000CO3-2 + log_k -14.76 #03GUI/FAN + delta_h -2.929 kJ/mol # + # Enthalpy of formation: -1691.301 kJ/mol + + +NpO2(s) +NpO2 = +1.000Np+4 -4.000H+ +2.000H2O + log_k -9.75 # + delta_h -53.682 kJ/mol # + # Enthalpy of formation: -1074 kJ/mol 01LEM/FUG + + +NpO2:2H2O(am) +NpO2:2H2O = +1.000Np+4 -4.000H+ +4.000H2O + log_k -0.7 #03GUI/FAN + delta_h -81.156 kJ/mol # + # Enthalpy of formation: -1618.186 kJ/mol + + +Np(HPO4)2(s) +Np(HPO4)2 = +1.000Np+4 -2.000H+ +2.000H2(PO4)- + log_k -16.06 #Estimated by correlation with An(III) in function of ionic radii + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NpO2(CO3)2Na3(s) +NpO2(CO3)2Na3 = +3.000Na+ +1.000NpO2+ +2.000CO3-2 + log_k -14.22 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +NpO2(CO3)Na:3.5H2O(s) +NpO2(CO3)Na:3.5H2O = +1.000Na+ +1.000NpO2+ +1.000CO3-2 +3.500H2O + log_k -11 #03GUI/FAN + delta_h 30.995 kJ/mol # + # Enthalpy of formation: -2925.151 kJ/mol + +NpO2(CO3)(s) +NpO2(CO3) = +1.000NpO2+2 +1.000CO3-2 + log_k -14.6 #01LEM/FUG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +TcO2(cr) +TcO2 = +1.000TcO(OH)2 -1.000H2O + log_k -9.14 #97NGU/LAN + delta_h -5.69 kJ/mol # + # Enthalpy of formation: -457.8 kJ/mol 99RAR/RAN + + +Eu2(CO3)3:3H2O(s) +Eu2(CO3)3:3H2O = +2.000Eu+3 +3.000CO3-2 +3.000H2O + log_k -35 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sm(OH)3(s) +Sm(OH)3 = +1.000Sm+3 -3.000H+ +3.000H2O + log_k 16.13 #98DIA/RAG + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Sm2(CO3)3(s) +Sm2(CO3)3 = +2.000Sm+3 +3.000CO3-2 + log_k -34.5 #95SPA/BRU + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +U2O7Na2(s) +U2O7Na2 = +2.000Na+ +2.000UO2+2 -6.000H+ +3.000H2O + log_k 22.6 # + delta_h -172.37 kJ/mol # + # Enthalpy of formation: -3203.8 kJ/mol 92GRE/FUG + + +PdBr2(cr) +PdBr2 = +1.000Pd+2 +2.000Br- + log_k -13.31 #89BAE/McK + delta_h 51.263 kJ/mol # + # Enthalpy of formation: -104.2 kJ/mol 89BAE/McK + + +PdCl2(cr) +PdCl2 = +1.000Pd+2 +2.000Cl- + log_k -9.2 # + delta_h 54.423 kJ/mol # + # Enthalpy of formation: -198.7 kJ/mol 82WAG/EVA + + +PdI2(cr) +PdI2 = +1.000Pd+2 +2.000I- + log_k -25.87 # + delta_h 139.923 kJ/mol # + # Enthalpy of formation: -63.6 kJ/mol 89BAE/McK + + +Pd(OH)2(s) +Pd(OH)2 = -2.000H+ +1.000Pd+2 +2.000H2O + log_k -1.61 #70NAB/KAL + delta_h 13.223 kJ/mol # + # Enthalpy of formation: -395 kJ/mol 82WAG/EVA + + +PdO(s) +PdO = -2.000H+ +1.000Pd+2 +1.000H2O + log_k -6.02 # + delta_h -10.547 kJ/mol # + # Enthalpy of formation: -85.4 kJ/mol 82WAG/EVA + + +AmO2(cr) +AmO2 = -4.000H+ +1.000Am+3 -1.000e- +2.000H2O + log_k 34.21 # + delta_h -256.16 kJ/mol # + # Enthalpy of formation: -932.2 kJ/mol 95SIL/BID + + +Am2O3(cr) +Am2O3 = -6.000H+ +2.000Am+3 +3.000H2O + log_k 53.15 # + delta_h -400.49 kJ/mol # + # Enthalpy of formation: -1690.4 kJ/mol 95SIL/BID + + +AmF3(cr) +AmF3 = +1.000Am+3 +3.000F- + log_k -13.4 # + delta_h -28.75 kJ/mol # + # Enthalpy of formation: -1594 kJ/mol 03GUI/FAN + + +AmI3(cr) +AmI3 = +1.000Am+3 +3.000I- + log_k 25.3 # + delta_h -172.04 kJ/mol # + # Enthalpy of formation: -615 kJ/mol 03GUI/FAN + + +AmOCl(cr) +AmOCl = -2.000H+ +1.000Am+3 +1.000Cl- +1.000H2O + log_k 12.26 # + delta_h -119.81 kJ/mol # + # Enthalpy of formation: -949.8 kJ/mol 95SIL/BID + + +AmCl3(cr) +AmCl3 = +1.000Am+3 +3.000Cl- + log_k 15.28 # + delta_h -140.14 kJ/mol # + # Enthalpy of formation: -977.8 kJ/mol 95SIL/BID + + +AmOBr(cr) +AmOBr = -2.000H+ +1.000Am+3 +1.000Br- +1.000H2O + log_k 15.98 # + delta_h -136.94 kJ/mol # + # Enthalpy of formation: -887 kJ/mol 03GUI/FAN + + +AmBr3(cr) +AmBr3 = +1.000Am+3 +3.000Br- + log_k 23.93 # + delta_h -176.93 kJ/mol # + # Enthalpy of formation: -804 kJ/mol 03GUI/FAN + + +Am(CO3)2Na:5H2O(s) +Am(CO3)2Na:5H2O = +1.000Na+ +1.000Am+3 +2.000CO3-2 +5.000H2O + log_k -21 #03GUI/FAN + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Am2(CO3)3(cr) +Am2(CO3)3 = +2.000Am+3 +3.000CO3-2 + log_k -33.4 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Am(CO3)(OH):0.5H2O(cr) +Am(CO3)(OH):0.5H2O = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.500H2O + log_k -8.4 #03GUI/FAN + delta_h -37.775 kJ/mol # + # Enthalpy of formation: -1682.9 kJ/mol 03GUI/FAN + + +Am(OH)3(am) +Am(OH)3 = -3.000H+ +1.000Am+3 +3.000H2O + log_k 16.9 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Am(OH)3(cr) +Am(OH)3 = -3.000H+ +1.000Am+3 +3.000H2O + log_k 15.6 #03GUI/FAN, 82SIL, 88STA/KIM + delta_h -120.992 kJ/mol # + # Enthalpy of formation: -1353.2 kJ/mol + + +Am(PO4):xH2O(am) +Am(PO4) = -2.000H+ +1.000Am+3 +1.000H2(PO4)- + log_k -5.23 #95SIL/BID + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +Ra(OH)2(s) +Ra(OH)2 = -2.000H+ +1.000Ra+2 +2.000H2O + log_k 30.99 # + delta_h -149.763 kJ/mol # + # Enthalpy of formation: -949.923 kJ/mol + + +Ra(CO3)(s) +Ra(CO3) = +1.000Ra+2 +1.000CO3-2 + log_k -8.3 #85LAN/RIE + delta_h 13.39 kJ/mol # + # Enthalpy of formation: -1216.646 kJ/mol + + +Hausmannite +Mn3O4 = +3.000Mn+2 -8.000H+ -2.000e- +4.000H2O + log_k 61.32 #96FAL/REA + #delta_h kJ/mol # + # Enthalpy of formation: kJ/mol + + +SiO2(am) +SiO2 = +1.000H4(SiO4) -2.000H2O + log_k -2.71 #00GUN/ARN + delta_h 13.522 kJ/mol # + # Enthalpy of formation: -903.056 kJ/mol + + +B(OH)3(cr) +B(OH)3 = +1.000H+ +1.000B(OH)4- -1.000H2O + log_k -9.31 # + delta_h 35.514 kJ/mol # + # Enthalpy of formation: -1094.8 kJ/mol 01LEM/FUG + + +# PMATCH GASES + +H2(g) +H2 = +2.000H+ +2.000e- + log_k 0 # + delta_h 0 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +HCl(g) +HCl = +1.000H+ +1.000Cl- + log_k 6.29 # + delta_h -74.77 kJ/mol # + # Enthalpy of formation: -92.31 kJ/mol 89COX/WAG + + +H2O(g) +H2O = +2.000H+ +2.000e- +0.500O2 + log_k -41.49 # + delta_h 235.759 kJ/mol # + # Enthalpy of formation: -241.826 kJ/mol 89COX/WAG + + +CO(g) +CO = +4.000H+ +2.000e- +1.000CO3-2 -2.000H2O + log_k -14.64 # + delta_h 6.96 kJ/mol # + # Enthalpy of formation: -110.53 kJ/mol 89COX/WAG + + +CH4(g) +CH4 = +10.000H+ +8.000e- +1.000CO3-2 -3.000H2O + log_k -41.05 # + delta_h 257.133 kJ/mol # + # Enthalpy of formation: -74.873 kJ/mol 98CHA + + +SO2(g) +SO2 = +4.000H+ +2.000e- +1.000SO4-2 -2.000H2O + log_k -5.32 # + delta_h -40.87 kJ/mol # + # Enthalpy of formation: -296.81 kJ/mol 89COX/WAG + + +Cl2(g) +Cl2 = -2.000e- +2.000Cl- + log_k 45.98 # + delta_h -334.16 kJ/mol # + # Enthalpy of formation: 0 kJ/mol 89COX/WAG + + +CO2(g) +CO2 = +2.000H+ +1.000CO3-2 -1.000H2O + log_k -18.15 # + delta_h 4.11 kJ/mol # + # Enthalpy of formation: -393.51 kJ/mol 89COX/WAG + + +H2S(g) +H2S = +1.000H+ +1.000HS- + log_k -8 # + delta_h 4.3 kJ/mol # + # Enthalpy of formation: -20.6 kJ/mol 89COX/WAG + + +O2(g) +O2 = +1.000O2 + log_k -2.9 # + delta_h -12.134 kJ/mol # + # Enthalpy of formation: 0 kJ/mol + + diff --git a/vreeqc.dat b/vreeqc.dat new file mode 100644 index 00000000..fa368bbe --- /dev/null +++ b/vreeqc.dat @@ -0,0 +1,1708 @@ +# PHREEQC.DAT for calculating pressure dependence of reactions, with +# molal volumina of aqueous species and of minerals, and +# critical temperatures and pressures of gases used in Peng-Robinson's EOS. +# Details are given at the end of this file. + +SOLUTION_MASTER_SPECIES +# +#element species alk gfw_formula element_gfw +# +H H+ -1.0 H 1.008 +H(0) H2 0.0 H +H(1) H+ -1.0 0.0 +Hdg Hdg 0 Hdg 2.016 # H2 gas +E e- 0.0 0.0 0.0 +O H2O 0.0 O 16.0 +O(0) O2 0.0 O +O(-2) H2O 0.0 0.0 +Oxg Oxg 0 Oxg 32 # Oxygen gas +Ca Ca+2 0.0 Ca 40.08 +Mg Mg+2 0.0 Mg 24.312 +Na Na+ 0.0 Na 22.9898 +K K+ 0.0 K 39.102 +Fe Fe+2 0.0 Fe 55.847 +Fe(+2) Fe+2 0.0 Fe +Fe(+3) Fe+3 -2.0 Fe +Mn Mn+2 0.0 Mn 54.938 +Mn(+2) Mn+2 0.0 Mn +Mn(+3) Mn+3 0.0 Mn +Al Al+3 0.0 Al 26.9815 +Ba Ba+2 0.0 Ba 137.34 +Sr Sr+2 0.0 Sr 87.62 +Si H4SiO4 0.0 SiO2 28.0843 +Cl Cl- 0.0 Cl 35.453 +C CO3-2 2.0 HCO3 12.0111 +C(+4) CO3-2 2.0 HCO3 +C(-4) CH4 0.0 CH4 +Mtg Mtg 0.0 Mtg 16.032 # CH4 gas +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 +S SO4-2 0.0 SO4 32.064 +S(6) SO4-2 0.0 SO4 +S(-2) HS- 1.0 S +Sg H2Sg 1.0 H2Sg 34.08 +N NO3- 0.0 N 14.0067 +N(+5) NO3- 0.0 N +N(+3) NO2- 0.0 N +N(0) N2 0.0 N +Ntg Ntg 0 Ntg 28.0134 # N2 gas +Amm AmmH+ 0.0 AmmH 17.0 +B H3BO3 0.0 B 10.81 +P PO4-3 2.0 P 30.9738 +F F- 0.0 F 18.9984 +Li Li+ 0.0 Li 6.939 +Br Br- 0.0 Br 79.904 +Zn Zn+2 0.0 Zn 65.37 +Cd Cd+2 0.0 Cd 112.4 +Pb Pb+2 0.0 Pb 207.19 +Cu Cu+2 0.0 Cu 63.546 +Cu(+2) Cu+2 0.0 Cu +Cu(+1) Cu+1 0.0 Cu + +SOLUTION_SPECIES + +H+ = H+ + -gamma 9.0 0.0 + -dw 9.31e-9 +e- = e- +H2O = H2O +Ca+2 = Ca+2 + -gamma 5.0 0.1650 + -dw 0.793e-9 + -millero -19.69 0.1058 -0.001256 1.617 -0.075 0.0008262 + -Vm -17.95 -0.033 6.23e-4 -0.473 4.72e-2 -5.77e-4 -1e-3 4.2 # CaCl2.xls, Laliberte, 2009, 0-127 oC. Gypsum/Anhydrite solubility 0-170 oC, 1-1000 atm. +Mg+2 = Mg+2 + -gamma 5.5 0.20 + -dw 0.705e-9 + -millero -22.32 0.0868 -0.0016 2.017 -0.125 0.001457 + -Vm -21.1 -2.41e-2 -1.06e-5 -0.242 3.39e-2 -4.52e-4 -1e-3 4.3 # MgCl2.xls, Laliberte, 0-100 oC +Na+ = Na+ + -gamma 4.0 0.075 + -dw 1.33e-9 + -millero -3.46 0.1092 -0.000768 2.698 -0.106 0.001651 + -Vm -2.15 0.0193 2.23e-4 6.2e-3 0.015 -2.74e-4 -0.9e-3 0.35 # NaCl.xls, Laliberte, 2009. Halite solubility +K+ = K+ + -gamma 3.5 0.015 + -dw 1.96e-9 + -millero 7.26 0.0892 -0.000736 2.722 -0.101 0.00151 + -Vm 8.14 2.55e-2 2.17e-6 0.168 6.13e-3 -1.66e-4 -1e-3 0.184 # (corrected) KCl.xls, Laliberte, 2009. 0-125 oC. +Fe+2 = Fe+2 + -gamma 6.0 0.0 + -dw 0.719e-9 + -Vm -23.0 0.04 -8e-4 # Millero, 2001, App 14. +Mn+2 = Mn+2 + -gamma 6.0 0.0 + -dw 0.688e-9 + -Vm -17 0.02 -8e-4 # Millero, 2001, App 14. +Al+3 = Al+3 + -gamma 9.0 0.0 + -dw 0.559e-9 + -Vm -42.5 -0.088 -3e-4 # Millero, 2001, App 14. +Ba+2 = Ba+2 + -gamma 5.0 0.0 + -dw 0.848e-9 + -Vm -14 7.8e-3 5.2e-4 -5e-3 0.034 -5.7e-4 -10e-3 1.6 # 0-250 oC. BaCl2.xls, Laliberte, 2009. Barite solubility, Blount 1977, Lyashchenko and Churagulov, 1981. 0-250 oC, 1-500 atm. +Sr+2 = Sr+2 + -dw 0.794e-9 + -gamma 5.260 0.121 + -millero -18.44 0.0082 -0.0006 1.727 -0.067 0.00084 + -Vm -15.4 -0.168 23e-4 0.051 0.075 -9.2e-4 -10e-3 97 # SrCl2.xls, Laliberte, 2009. Celestite solubility, Howell et al., 1992, JCED 37, 464. 0-200 OC, 1-600 atm. +H4SiO4 = H4SiO4 + -dw 1.10e-9 + -millero 56.0 # b, c, d, e and f not reported by Millero, 2000 + -Vm 51 # from quartz solubilities +Cl- = Cl- + -gamma 3.5 0.015 + -dw 2.03e-9 + -millero 16.37 0.0896 -0.001264 -1.494 0.034 -0.000621 + -Vm 16.26 0.104 -1.25e-3 0.467 -0.027 2.95e-4 -1e-3 0.04 # 0-100 oC, HCl.xls, Laliberte, 2009. Halite solubility +CO3-2 = CO3-2 + -gamma 5.4 0.0 + -dw 0.955e-9 + -millero -8.74 0.300 -0.004064 5.65; # d is value for 25 oC, e and f not reported by Millero, 2000 + -Vm -10.97 0.38 -3.9e-3 3.23 -0.14 1.12e-3 0 1e-3 # NaHCO3.xls, Na2CO3.xls, Laliberte + PHREEQC speciation +SO4-2 = SO4-2 + -gamma 5.0 -0.04 + -dw 1.07e-9 + -millero 9.26 0.284 -0.003808 0.4348 -0.0099143 -8.4762e-05 +# with Pitzer.dat... + -Vm 9.55 0.297 -3e-3 2.06 -0.08 7.08e-4 -10e-3 0.017 # Na2SO4.xls, Laliberte, 2009; Phulela and Pitzer, 1986; Gypsum/Anhydrite solubility. 0-200 oC, 1-1000 atm. +# with Phreeqc.dat && NaSO4- complex... + -Vm 7.76 0.324 -3.4e-3 -0.094 -1.2e-3 2.57e-5 -10e-3 0.93 +Na+ + SO4-2 = NaSO4- + log_k 0.7 + delta_h 1.120 kcal + -dw 6.18e-10 + -Vm 21.3 0.1 -1.7e-3 7.03 -0.144 1.56e-3 0 1.9 +NO3- = NO3- + -gamma 3.0 0.0 + -dw 1.9e-9 + -millero 25.51 0.1888 -0.001984 -0.654; # d is value for 25 oC, e and f not reported by Millero, 2000 +AmmH+ = AmmH+ + -gamma 2.5 0.0 + -dw 1.98e-9 + -millero 17.47 -3.400e-3 7.600e-4 # From Millero, 1971, d, e and f not reported +H3BO3 = H3BO3 + -dw 1.1e-9 + -millero 36.56 0.130 -0.00081 # d, e and f not reported by Millero, 2000 +PO4-3 = PO4-3 + -gamma 4.0 0.0 + -dw 0.612e-9 + -Vm -30.5 # Millero, 2001, App. 14 +F- = F- + -gamma 3.5 0.0 + -dw 1.46e-9 + -millero -3.05 0.3276 -0.00352 1.271 -0.074 8.857e-05 +Li+ = Li+ + -gamma 6.0 0.0 + -dw 1.03e-9 + -Vm -0.37 -0.029 4E-4 # Table 43.4 +Br- = Br- + -gamma 3.0 0.0 + -dw 2.01e-9 + -millero 22.98 0.0934 -0.000968 -1.675 0.05 -0.001105 +Zn+2 = Zn+2 + -gamma 5.0 0.0 + -dw 0.715e-9 + -Vm -25 # Millero, 2001, App. 14 +Cd+2 = Cd+2 + -dw 0.717e-9 + -Vm -14.2 # Millero, 2001, App. 14 +Pb+2 = Pb+2 + -dw 0.945e-9 + -Vm -17.8 # Millero, 2001, App. 14 +Cu+2 = Cu+2 + -gamma 6.0 0.0 + -dw 0.733e-9 + -Vm -26.0 # Millero, 2001, App. 14 +# redox-uncoupled gases +Hdg = Hdg # H2 + -Vm 20 +Oxg = Oxg # O2 + -Vm 35 +Mtg = Mtg # CH4 + -Vm 33 +# -Vm 37.5 8.7e-3 4e-4 0 0 0 5.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125 +Ntg = Ntg # N2 + -Vm 30 +H2Sg = H2Sg # H2S + -Vm 34 0.021 3e-4 0 0 0 2.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125 +# aqueous species +H2O = OH- + H+ + log_k -14.0 + delta_h 13.362 kcal + -analytic -283.971 -0.05069842 13323.0 102.24447 -1119669.0 + -gamma 3.5 0.0 + -dw 5.27e-9 + -Vm -3.74 -0.02 -3.48E-4 0 0 0 -3.38E-3 # 0 - 200oC, 1 - 1000 atm, pKw(T, rho) from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15. +2 H2O = O2 + 4 H+ + 4 e- + log_k -86.08 + delta_h 134.79 kcal + -dw 2.35e-9 + -Vm 35 # Pray et al., 1952, IEC 44. 1146 +2 H+ + 2 e- = H2 + log_k -3.15 + delta_h -1.759 kcal + -dw 5.13e-9 + -Vm 20 # Pray et al., 1952, IEC 44. 1146 +CO3-2 + H+ = HCO3- + log_k 10.329 + delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0.0 + -dw 1.18e-9 + -millero 21.07 0.185 -0.002248 2.29 -0.006644 -3.667E-06 + -Vm 20.4 0.235 -2.2e-3 4.34 -0.146 1.45e-3 -5e-3 5e-3 # NaHCO3.xls, Na2CO3.xls, Laliberte; 1-1400 atm, Read, 1975 +CO3-2 + 2 H+ = CO2 + H2O + log_k 16.681 + delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -dw 1.92e-9 + -Vm 26.5 -0.066 0 0 0 0 -9.7E-03 # Data in Duan et al., 2006, MC 98, 131. 1-100 oC, 1-700 atm. +# -Vm 33 0.01 4e-4 0 0 0 5e-4 # 25-200 oC, Hnedkovsky et al., 1996, JCT 28, 125 +CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O + log_k 41.071 + delta_h -61.039 kcal + -dw 1.85e-9 + -Vm 33 +# -Vm 37.5 8.7e-3 4e-4 0 0 0 5.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125 +SO4-2 + H+ = HSO4- + log_k 1.988 + delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 0.0 + -dw 1.33e-9 +HS- = S-2 + H+ + log_k -12.918 + delta_h 12.1 kcal + -gamma 5.0 0.0 + -dw 0.731e-9 +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + log_k 33.65 + delta_h -60.140 kcal + -gamma 3.5 0.0 + -dw 1.73e-9 + -Vm 15 # H2S dissociation, delta_v = -15, Table 43.37. +HS- + H+ = H2S + log_k 6.994 + delta_h -5.30 kcal + -analytical -11.17 0.02386 3279.0 + -dw 2.1e-9 + -Vm 34 0.021 3e-4 0 0 0 2.7e-3 # Hnedkovsky et al., 1996, JCT 28, 125 +H2Sg = HSg- + H+ + log_k -6.994 + delta_h 5.30 kcal + -analytical 11.17 -0.02386 -3279.0 + -dw 2.1e-9 + -Vm 15 # H2S dissociation, delta_v = -15, Table 43.37. +NO3- + 2 H+ + 2 e- = NO2- + H2O + log_k 28.570 + delta_h -43.760 kcal + -gamma 3.0 0.0 + -dw 1.91e-9 +2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O + log_k 207.08 + delta_h -312.130 kcal + -dw 1.96e-9 + -Vm 30 # Pray et al., 1952, IEC 44. 1146 +AmmH+ = Amm + H+ + log_k -9.252 + delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -dw 2.28e-9 + -Vm 24.8 -0.01 3e4 0 0 0 2.7e-3 # 0-250 oC Hnedkovsky et al., 1996, JCT 28, 125 +#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O +# log_k 119.077 +# delta_h -187.055 kcal +# -gamma 2.5 0.0 + +AmmH+ + SO4-2 = AmmHSO4- + log_k 1.11 + +H3BO3 = H2BO3- + H+ + log_k -9.24 + delta_h 3.224 kcal + -Vm 38.4 0.0636 + +H3BO3 + F- = BF(OH)3- + log_k -0.4 + delta_h 1.850 kcal + +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + log_k 7.63 + delta_h 1.618 kcal + +H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + log_k 13.67 + delta_h -1.614 kcal + +H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + log_k 20.28 + delta_h -1.846 kcal + +PO4-3 + H+ = HPO4-2 + log_k 12.346 + delta_h -3.530 kcal + -gamma 4.0 0.0 + -dw 0.69e-9 + -Vm 5.5 +PO4-3 + 2 H+ = H2PO4- + log_k 19.553 + delta_h -4.520 kcal + -gamma 4.5 0.0 + -dw 0.846e-9 + -millero 33.6 # b, c, d, e and f not reported by Millero, 2000 + -Vm 31.4 +H+ + F- = HF + log_k 3.18 + delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 12.5 + +H+ + 2 F- = HF2- + log_k 3.76 + delta_h 4.550 kcal + +Ca+2 + H2O = CaOH+ + H+ + log_k -12.78 + +Ca+2 + CO3-2 = CaCO3 + log_k 3.224 + delta_h 3.545 kcal + -analytic -1228.732 -0.299440 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm 25 0 0 # 1 - 1000 atm, calcite dissolution, McDonald and North, 1974, Can. J. Chem. 52, 3181 +Ca+2 + CO3-2 + H+ = CaHCO3+ + log_k 11.435 + delta_h -0.871 kcal + -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -gamma 5.4 0.0 + -dw 5.06e-10 + -Vm 20 +Ca+2 + SO4-2 = CaSO4 + log_k 2.25 + delta_h 1.325 kcal + -dw 4.71e-10 + -Vm 11.1 0.115 -2e-3 0 0 0 -1e-3 # 50 - 185oC, 1 - 1000 atm, gypsum dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. +Ca+2 + HSO4- = CaHSO4+ + log_k 1.08 + +Ca+2 + PO4-3 = CaPO4- + log_k 6.459 + delta_h 3.10 kcal + +Ca+2 + HPO4-2 = CaHPO4 + log_k 2.739 + delta_h 3.3 kcal + +Ca+2 + H2PO4- = CaH2PO4+ + log_k 1.408 + delta_h 3.4 kcal + +Ca+2 + F- = CaF+ + log_k 0.94 + delta_h 4.120 kcal + +Mg+2 + H2O = MgOH+ + H+ + log_k -11.44 + delta_h 15.952 kcal + +Mg+2 + CO3-2 = MgCO3 + log_k 2.98 + delta_h 2.713 kcal + -analytic 0.9910 0.00667 + -dw 4.21e-10 + -Vm 25 # by analogy with CaCO3 +Mg+2 + H+ + CO3-2 = MgHCO3+ + log_k 11.399 + delta_h -2.771 kcal + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -dw 4.78e-10 +Mg+2 + SO4-2 = MgSO4 + log_k 2.37 + delta_h 4.550 kcal + -dw 4.45e-10 + -Vm 11 0.115 -2e-3 0 0 0 -1e-3 # by analogy with CaSO4 +Mg+2 + PO4-3 = MgPO4- + log_k 6.589 + delta_h 3.10 kcal + +Mg+2 + HPO4-2 = MgHPO4 + log_k 2.87 + delta_h 3.3 kcal + +Mg+2 + H2PO4- = MgH2PO4+ + log_k 1.513 + delta_h 3.4 kcal + +Mg+2 + F- = MgF+ + log_k 1.82 + delta_h 3.20 kcal + +Na+ + H2O = NaOH + H+ + log_k -14.18 + +Na+ + CO3-2 = NaCO3- + log_k 1.27 + delta_h 8.910 kcal + -dw 5.85e-10 + -Vm -5.42 0.14 -1.2e-3 4.42 0.029 -1.96e-4 0 0.12 # Na2CO3.xls Laliberte, 2009 + PHREEQC speciation +Na+ + HCO3- = NaHCO3 + log_k 0 + -delta_h -4.84 kcal + -dw 6.73e-10 + -Vm 16.9 0.757 -0.011 13.1 -1 1.84e-2 0 0 # NaHCO3.xls Laliberte, 2009 + PHREEQC speciation +# Na+ + SO4-2 = NaSO4- # is defined above with SO4-2 = SO4-2 + # log_k 0.7 + # delta_h 1.120 kcal + # -dw 6.18e-10 +Na+ + HPO4-2 = NaHPO4- + log_k 0.29 + +Na+ + F- = NaF + log_k -0.24 + +K+ + H2O = KOH + H+ + log_k -14.46 + +K+ + SO4-2 = KSO4- + log_k 0.85 + delta_h 2.250 kcal + -analytical 3.106 0.0 -673.6 + -dw 7.46e-10 +K+ + HPO4-2 = KHPO4- + log_k 0.29 + +Fe+2 + H2O = FeOH+ + H+ + log_k -9.5 + delta_h 13.20 kcal + +Fe+2 + Cl- = FeCl+ + log_k 0.14 + +Fe+2 + CO3-2 = FeCO3 + log_k 4.38 + +Fe+2 + HCO3- = FeHCO3+ + log_k 2.0 + +Fe+2 + SO4-2 = FeSO4 + log_k 2.25 + delta_h 3.230 kcal + +Fe+2 + HSO4- = FeHSO4+ + log_k 1.08 + +Fe+2 + 2HS- = Fe(HS)2 + log_k 8.95 + +Fe+2 + 3HS- = Fe(HS)3- + log_k 10.987 + +Fe+2 + HPO4-2 = FeHPO4 + log_k 3.6 + +Fe+2 + H2PO4- = FeH2PO4+ + log_k 2.7 + +Fe+2 + F- = FeF+ + log_k 1.0 + +Fe+2 = Fe+3 + e- + log_k -13.02 + delta_h 9.680 kcal + -gamma 9.0 0.0 + +Fe+3 + H2O = FeOH+2 + H+ + log_k -2.19 + delta_h 10.4 kcal + +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + log_k -5.67 + delta_h 17.1 kcal + +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + log_k -12.56 + delta_h 24.8 kcal + +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + log_k -21.6 + delta_h 31.9 kcal + +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + log_k -2.95 + delta_h 13.5 kcal + +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + log_k -6.3 + delta_h 14.3 kcal + +Fe+3 + Cl- = FeCl+2 + log_k 1.48 + delta_h 5.6 kcal + +Fe+3 + 2 Cl- = FeCl2+ + log_k 2.13 + +Fe+3 + 3 Cl- = FeCl3 + log_k 1.13 + +Fe+3 + SO4-2 = FeSO4+ + log_k 4.04 + delta_h 3.91 kcal + +Fe+3 + HSO4- = FeHSO4+2 + log_k 2.48 + +Fe+3 + 2 SO4-2 = Fe(SO4)2- + log_k 5.38 + delta_h 4.60 kcal + +Fe+3 + HPO4-2 = FeHPO4+ + log_k 5.43 + delta_h 5.76 kcal + +Fe+3 + H2PO4- = FeH2PO4+2 + log_k 5.43 + +Fe+3 + F- = FeF+2 + log_k 6.2 + delta_h 2.7 kcal + +Fe+3 + 2 F- = FeF2+ + log_k 10.8 + delta_h 4.8 kcal + +Fe+3 + 3 F- = FeF3 + log_k 14.0 + delta_h 5.4 kcal + +Mn+2 + H2O = MnOH+ + H+ + log_k -10.59 + delta_h 14.40 kcal + +Mn+2 + Cl- = MnCl+ + log_k 0.61 + +Mn+2 + 2 Cl- = MnCl2 + log_k 0.25 + +Mn+2 + 3 Cl- = MnCl3- + log_k -0.31 + +Mn+2 + CO3-2 = MnCO3 + log_k 4.9 + +Mn+2 + HCO3- = MnHCO3+ + log_k 1.95 + +Mn+2 + SO4-2 = MnSO4 + log_k 2.25 + delta_h 3.370 kcal + +Mn+2 + 2 NO3- = Mn(NO3)2 + log_k 0.6 + delta_h -0.396 kcal + +Mn+2 + F- = MnF+ + log_k 0.84 + +Mn+2 = Mn+3 + e- + log_k -25.51 + delta_h 25.80 kcal + +Al+3 + H2O = AlOH+2 + H+ + log_k -5.0 + delta_h 11.49 kcal + -analytic -38.253 0.0 -656.27 14.327 + +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + log_k -10.1 + delta_h 26.90 kcal + -analytic 88.50 0.0 -9391.6 -27.121 + +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + log_k -16.9 + delta_h 39.89 kcal + -analytic 226.374 0.0 -18247.8 -73.597 + +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + log_k -22.7 + delta_h 42.30 kcal + -analytic 51.578 0.0 -11168.9 -14.865 + -Vm 45 0.04 + +Al+3 + SO4-2 = AlSO4+ + log_k 3.5 + delta_h 2.29 kcal + +Al+3 + 2SO4-2 = Al(SO4)2- + log_k 5.0 + delta_h 3.11 kcal + +Al+3 + HSO4- = AlHSO4+2 + log_k 0.46 + +Al+3 + F- = AlF+2 + log_k 7.0 + delta_h 1.060 kcal + +Al+3 + 2 F- = AlF2+ + log_k 12.7 + delta_h 1.980 kcal + +Al+3 + 3 F- = AlF3 + log_k 16.8 + delta_h 2.160 kcal + +Al+3 + 4 F- = AlF4- + log_k 19.4 + delta_h 2.20 kcal + +Al+3 + 5 F- = AlF5-2 + log_k 20.6 + delta_h 1.840 kcal + +Al+3 + 6 F- = AlF6-3 + log_k 20.6 + delta_h -1.670 kcal + +H4SiO4 = H3SiO4- + H+ + log_k -9.83 + delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + +H4SiO4 = H2SiO4-2 + 2 H+ + log_k -23.0 + delta_h 17.6 kcal + -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + +H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + log_k 30.18 + delta_h -16.260 kcal + +Ba+2 + H2O = BaOH+ + H+ + log_k -13.47 + +Ba+2 + CO3-2 = BaCO3 + log_k 2.71 + delta_h 3.55 kcal + -analytic 0.113 0.008721 + +Ba+2 + HCO3- = BaHCO3+ + log_k 0.982 + delta_h 5.56 kcal + -analytical -3.0938 0.013669 0.0 0.0 0.0 + +Ba+2 + SO4-2 = BaSO4 + log_k 2.7 + +Sr+2 + H2O = SrOH+ + H+ + log_k -13.29 + -gamma 5.0 0.0 + +Sr+2 + CO3-2 + H+ = SrHCO3+ + log_k 11.509 + delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0.0 + +Sr+2 + CO3-2 = SrCO3 + log_k 2.81 + delta_h 5.22 kcal + -analytic -1.019 0.012826 + +Sr+2 + SO4-2 = SrSO4 + log_k 2.29 + delta_h 2.08 kcal + -Vm 11.1 0.115 -2e-3 0 0 0 -1e-3 # By analogy with CaSO4, celestite solubility + +Li+ + H2O = LiOH + H+ + log_k -13.64 + +Li+ + SO4-2 = LiSO4- + log_k 0.64 + +Cu+2 + e- = Cu+ + log_k 2.72 + delta_h 1.65 kcal + -gamma 2.5 0.0 + +Cu+2 + H2O = CuOH+ + H+ + log_k -8.0 + -gamma 4.0 0.0 + +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + log_k -13.68 + +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + log_k -26.9 + +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + log_k -39.6 + +Cu+2 + SO4-2 = CuSO4 + log_k 2.31 + delta_h 1.220 kcal + +Zn+2 + H2O = ZnOH+ + H+ + log_k -8.96 + delta_h 13.4 kcal + +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + log_k -16.9 + +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + log_k -28.4 + +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + log_k -41.2 + +Zn+2 + Cl- = ZnCl+ + log_k 0.43 + delta_h 7.79 kcal + +Zn+2 + 2 Cl- = ZnCl2 + log_k 0.45 + delta_h 8.5 kcal + +Zn+2 + 3Cl- = ZnCl3- + log_k 0.5 + delta_h 9.56 kcal + +Zn+2 + 4Cl- = ZnCl4-2 + log_k 0.2 + delta_h 10.96 kcal + +Zn+2 + CO3-2 = ZnCO3 + log_k 5.3 + +Zn+2 + 2CO3-2 = Zn(CO3)2-2 + log_k 9.63 + +Zn+2 + HCO3- = ZnHCO3+ + log_k 2.1 + +Zn+2 + SO4-2 = ZnSO4 + log_k 2.37 + delta_h 1.36 kcal + +Zn+2 + 2SO4-2 = Zn(SO4)2-2 + log_k 3.28 + +Cd+2 + H2O = CdOH+ + H+ + log_k -10.08 + delta_h 13.1 kcal + +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + log_k -20.35 + +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + log_k -33.3 + +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + log_k -47.35 + +Cd+2 + Cl- = CdCl+ + log_k 1.98 + delta_h 0.59 kcal + +Cd+2 + 2 Cl- = CdCl2 + log_k 2.6 + delta_h 1.24 kcal + +Cd+2 + 3 Cl- = CdCl3- + log_k 2.4 + delta_h 3.9 kcal + +Cd+2 + CO3-2 = CdCO3 + log_k 2.9 + +Cd+2 + 2CO3-2 = Cd(CO3)2-2 + log_k 6.4 + +Cd+2 + HCO3- = CdHCO3+ + log_k 1.5 + +Cd+2 + SO4-2 = CdSO4 + log_k 2.46 + delta_h 1.08 kcal + +Cd+2 + 2SO4-2 = Cd(SO4)2-2 + log_k 3.5 + +Pb+2 + H2O = PbOH+ + H+ + log_k -7.71 + +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + log_k -17.12 + +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + log_k -28.06 + +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + log_k -39.7 + +2 Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.36 + +Pb+2 + Cl- = PbCl+ + log_k 1.6 + delta_h 4.38 kcal + +Pb+2 + 2 Cl- = PbCl2 + log_k 1.8 + delta_h 1.08 kcal + +Pb+2 + 3 Cl- = PbCl3- + log_k 1.7 + delta_h 2.17 kcal + +Pb+2 + 4 Cl- = PbCl4-2 + log_k 1.38 + delta_h 3.53 kcal + +Pb+2 + CO3-2 = PbCO3 + log_k 7.24 + +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + log_k 10.64 + +Pb+2 + HCO3- = PbHCO3+ + log_k 2.9 + +Pb+2 + SO4-2 = PbSO4 + log_k 2.75 + +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + log_k 3.47 + +Pb+2 + NO3- = PbNO3+ + log_k 1.17 + +PHASES + +Calcite + CaCO3 = CO3-2 + Ca+2 + log_k -8.48 + delta_h -2.297 kcal + -analytic -171.9065 -0.077993 2839.319 71.595 + -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) +Aragonite + CaCO3 = CO3-2 + Ca+2 + log_k -8.336 + delta_h -2.589 kcal + -analytic -171.9773 -0.077993 2903.293 71.595 + -Vm 34.04 +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.09 + delta_h -9.436 kcal + -Vm 64.5 +Siderite + FeCO3 = Fe+2 + CO3-2 + log_k -10.89 + delta_h -2.480 kcal + -Vm 29.2 +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + log_k -11.13 + delta_h -1.430 kcal + -Vm 31.1 +Strontianite + SrCO3 = Sr+2 + CO3-2 + log_k -9.271 + delta_h -0.400 kcal + -analytic 155.0305 0.0 -7239.594 -56.58638 + -Vm 39.69 +Witherite + BaCO3 = Ba+2 + CO3-2 + log_k -8.562 + delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 + -Vm 46 +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.58 + delta_h -0.109 kcal + -analytic 68.2401 0.0 -3221.51 -25.0627 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 + delta_h -1.710 kcal +# -analytic 197.52 0.0 -8669.8 -69.835 + -analytic 87.46 0 -3137 -32.8 # 50 - 160oC, 1 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -Vm 46.1 # 136.14 / 2.95 +Celestite + SrSO4 = Sr+2 + SO4-2 + log_k -6.63 + delta_h -4.037 kcal +# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 + -analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # Howell et al., 1992, JCED 37, 464. + -Vm 46.4 +Barite + BaSO4 = Ba+2 + SO4-2 + log_k -9.97 + delta_h 6.35 kcal + -analytic 136.035 0.0 -7680.41 -48.595 + -Vm 51.9 +Hydroxyapatite + Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.421 + delta_h -36.155 kcal + -Vm 128.9 +Fluorite + CaF2 = Ca+2 + 2 F- + log_k -10.6 + delta_h 4.69 kcal + -analytic 66.348 0.0 -4298.2 -25.271 + -Vm 15.7 +SiO2(a) + SiO2 + 2 H2O = H4SiO4 + log_k -2.71 + delta_h 3.340 kcal + -analytic -0.26 0.0 -731.0 + +Chalcedony + SiO2 + 2 H2O = H4SiO4 + log_k -3.55 + delta_h 4.720 kcal + -analytic -0.09 0.0 -1032.0 + -Vm 23.1 +Quartz + SiO2 + 2 H2O = H4SiO4 + log_k -3.98 + delta_h 5.990 kcal + -analytic 0.41 0.0 -1309.0 +# Better for St.Paul: + -analytic 1.8810 -0.00203 -1560.0 + -Vm 22.67 +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.11 + delta_h -22.800 kcal + +Al(OH)3(a) + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 10.8 + delta_h -26.500 kcal + +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 + log_k 7.435 + delta_h -35.300 kcal + +Albite + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + log_k -18.002 + delta_h 25.896 kcal + +Anorthite + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + log_k -19.714 + delta_h 11.580 kcal + +K-feldspar + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + log_k -20.573 + delta_h 30.820 kcal + +K-mica + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + log_k 12.703 + delta_h -59.376 kcal + +Chlorite(14A) + Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O + log_k 68.38 + delta_h -151.494 kcal + +Ca-Montmorillonite + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + log_k -45.027 + delta_h 58.373 kcal + +Talc + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + log_k 21.399 + delta_h -46.352 kcal + +Illite + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ + log_k -40.267 + delta_h 54.684 kcal + +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 + log_k 32.2 + delta_h -46.800 kcal + -analytic 13.248 0.0 10217.1 -6.1894 + +Sepiolite + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + log_k 15.760 + delta_h -10.700 kcal + +Sepiolite(d) + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + log_k 18.66 + +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k -4.008 + delta_h -30.845 kcal + +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k -1.0 + delta_h -14.48 kcal + +Fe(OH)3(a) + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 4.891 + +Pyrite + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + log_k -18.479 + delta_h 11.300 kcal + +FeS(ppt) + FeS + H+ = Fe+2 + HS- + log_k -3.915 + +Mackinawite + FeS + H+ = Fe+2 + HS- + log_k -4.648 + +Sulfur + S + 2H+ + 2e- = H2S + log_k 4.882 + delta_h -9.5 kcal + +Vivianite + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + log_k -36.0 + +Pyrolusite # H2O added for surface calc's + MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O + log_k 41.38 + delta_h -65.110 kcal + +Hausmannite + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + log_k 61.03 + delta_h -100.640 kcal + +Manganite + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + log_k 25.34 + +Pyrochroite + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.2 + +Halite + NaCl = Na+ + Cl- + log_k 1.582 + delta_h 0.918 kcal + -Vm 27.1 + +CO2(g) + CO2 = CO2 + log_k -1.468 + delta_h -4.776 kcal + -analytic 108.3865 0.01985076 -6919.53 -40.45154 669365.0 + -T_c 304.2 # critical T, K + -P_c 72.80 # critical P, atm + -Omega 0.225 # acentric factor +H2O(g) + H2O = H2O + log_k 1.506; delta_h -44.03 kJ + -T_c 647.3 # critical T, K + -P_c 217.60 # critical P, atm + -Omega 0.344 # acentric factor + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 + +# Gases from LLNL... +O2(g) + O2 = O2 + log_k -2.8983 + -analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005 + T_c 154.6 # critical T, K + -P_c 49.80 # critical P, atm + -Omega 0.021 # acentric factor +H2(g) + H2 = H2 + log_k -3.1050 + delta_h -4.184 kJ + -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 + -T_c 33.2 # critical T, K + -P_c 12.80 # critical P, atm + -Omega 0.225 # acentric factor +N2(g) + N2 = N2 + log_k -3.1864 + -analytic -58.453 1.81800E-03 3199 17.909 -27460 + T_c 126.2 # critical T, K + -P_c 33.50 # critical P, atm + -Omega 0.039 # acentric factor +H2S(g) + H2S = H+ + HS- + log_k -7.9759 + -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 + T_c 373.2 # critical T, K + -P_c 88.20 # critical P, atm + -Omega 0.1 # acentric factor +CH4(g) + CH4 = CH4 + log_k -2.8502 + -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 + T_c 190.6 # critical T, K + -P_c 45.40 # critical P, atm + -Omega 0.008 # acentric factor +Amm(g) + Amm = Amm + log_k 1.7966 + -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001 + -T_c 405.6 # critical T, K + -P_c 111.3 # critical P, atm + -Omega 0.25 # acentric factor +# redox-uncoupled gases +Oxg(g) + Oxg = Oxg + -analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005 + T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 +Hdg(g) + Hdg = Hdg + -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 + -T_c 33.2 ; -P_c 12.80 ; -Omega 0.225 +Ntg(g) + Ntg = Ntg + -analytic -58.453 1.81800E-03 3199 17.909 -27460 + T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 +Mtg(g) + Mtg = Mtg + -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 + T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 +H2Sg(g) + H2Sg = H+ + HSg- + -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 + T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 + +Melanterite + FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 + log_k -2.209 + delta_h 4.910 kcal + -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + +Alunite + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O + log_k -1.4 + delta_h -50.250 kcal + +Jarosite-K + KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 + log_k -9.21 + delta_h -31.280 kcal + +Zn(OH)2(e) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.5 + +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + log_k -10.0 + delta_h -4.36 kcal + +Sphalerite + ZnS + H+ = Zn+2 + HS- + log_k -11.618 + delta_h 8.250 kcal + +Willemite 289 + Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 + log_k 15.33 + delta_h -33.37 kcal + +Cd(OH)2 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.65 + +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + log_k -12.1 + delta_h -0.019 kcal + +CdSiO3 328 + CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 + log_k 9.06 + delta_h -16.63 kcal + +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1 + delta_h -14.74 kcal + +Cerrusite 365 + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 + delta_h 4.86 kcal + +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 + delta_h 2.15 kcal + +Pb(OH)2 389 + Pb(OH)2 + 2H+ = Pb+2 + 2H2O + log_k 8.15 + delta_h -13.99 kcal + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + log_k 0.0 + + Na+ + X- = NaX + log_k 0.0 + -gamma 4.0 0.075 + + K+ + X- = KX + log_k 0.7 + -gamma 3.5 0.015 + delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + log_k -0.08 + -gamma 6.0 0.0 + delta_h 1.4 # Merriam & Thomas, 1956 + +# !!!!! +# H+ + X- = HX +# log_k 1.0 +# -gamma 9.0 0.0 + + AmmH+ + X- = AmmHX + log_k 0.6 + -gamma 2.5 0.0 + delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2X- = CaX2 + log_k 0.8 + -gamma 5.0 0.165 + delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2X- = MgX2 + log_k 0.6 + -gamma 5.5 0.2 + delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2X- = SrX2 + log_k 0.91 + -gamma 5.26 0.121 + delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2X- = BaX2 + log_k 0.91 + -gamma 5.0 0.0 + delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2X- = MnX2 + log_k 0.52 + -gamma 6.0 0.0 + + Fe+2 + 2X- = FeX2 + log_k 0.44 + -gamma 6.0 0.0 + + Cu+2 + 2X- = CuX2 + log_k 0.6 + -gamma 6.0 0.0 + + Zn+2 + 2X- = ZnX2 + log_k 0.8 + -gamma 5.0 0.0 + + Cd+2 + 2X- = CdX2 + log_k 0.8 + -gamma 0.0 0.0 + + Pb+2 + 2X- = PbX2 + log_k 1.05 + -gamma 0.0 0.0 + + Al+3 + 3X- = AlX3 + log_k 0.41 + -gamma 9.0 0.0 + + AlOH+2 + 2X- = AlOHX2 + log_k 0.89 + -gamma 0.0 0.0 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + log_k 0.0 + + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + log_k 0.0 + + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 # = -pKa2,int +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + log_k -17.6 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + log_k -3.5 # table 10.5 +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + log_k -11.55 +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + log_k 31.29 + + Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for D&M model +# + Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O + log_k 12.56 + + Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O + log_k 20.62 + +RATES +####### +# Example of quartz kinetic rates block: +#KINETICS +#Quartz +#-m0 158.8 # 90 % Qu +#-parms 23.13 1.5 +#-step 3.1536e8 in 10 +#-tol 1e-12 + +# Rate definition: + Quartz + -start + #1 rem Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 + #2 rem k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol + #2 rem sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) + #4 rem parm(1) = A (m2) recalc's to mol/s + #5 rem parm(2) salt correction: (1 + 1.5 * c_Na (mM)), < 35 + + 10 dif_temp = 1/TK - 1/298 + 20 pk_w = 13.7 + 4700.4 * dif_temp + 40 moles = parm(1) * parm(2) * (m/m0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... + 50 save moles * time + -end + +########### +#K-feldspar +########### +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.16 # 10% K-fsp, 0.1 mm cubes +# -m 1.94 +# -parms 1.36e4 0.1 + +K-feldspar + -start +#1 rem specific rate from Sverdrup, 1990, in kmol/m2/s +#2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) +#3 rem parm(2) = corrects for field rate relative to lab rate +#4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + +10 dif_temp = 1/TK - 1/298 +20 pk_H = 12.5 + 3134 * dif_temp +30 pk_w = 15.3 + 1838 * dif_temp +40 pk_OH = 14.2 + 3134 * dif_temp +50 pk_CO2 = 14.6 + 1677 * dif_temp +#60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC +70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 +71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 +#72 rate = rate + 10^-pk_org * TOT("DOC")^0.4 +80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time +81 rem decrease rate on precipitation +90 if SR("K-feldspar") > 1 then moles = moles * 0.1 +100 save moles + -end + +########### +#Albite +########### +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.43 # 2% Albite, 0.1 mm cubes +# -parms 2.72e3 0.1 + +Albite + -start +#1 rem specific rate from Sverdrup, 1990, in kmol/m2/s +#2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) +#3 rem parm(2) = corrects for field rate relative to lab rate +#4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + +10 dif_temp = 1/TK - 1/298 +20 pk_H = 12.5 + 3359 * dif_temp +30 pk_w = 14.8 + 2648 * dif_temp +40 pk_OH = 13.7 + 3359 * dif_temp +#41 rem ^12.9 in Sverdrup, but larger than for oligoclase... +50 pk_CO2 = 14.0 + 1677 * dif_temp +#60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC +70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 +71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 +#72 rate = rate + 10^-pk_org * TOT("DOC")^0.4 +80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time +81 rem decrease rate on precipitation +90 if SR("Albite") > 1 then moles = moles * 0.1 +100 save moles + -end + +######## +#Calcite +######## +# Example of KINETICS data block for calcite rate: +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 50 0.6 +Calcite + -start + 1 rem parm(1) = A/V, 1/dm parm(2) = exponent for m/m0 + + 10 si_cc = si("Calcite") + 20 if (m <= 0 and si_cc < 0) then goto 200 + 30 k1 = 10^(0.198 - 444.0 / (273.16 + tc) ) + 40 k2 = 10^(2.84 - 2177.0 / (273.16 + tc) ) + 50 if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) ) + 60 if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) ) + 70 t = 1 + 80 if m0 > 0 then t = m/m0 + 90 if t = 0 then t = 1 + 100 moles = parm(1) * 0.1 * (t)^parm(2) + 110 moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O")) + 120 moles = moles * (1 - 10^(2/3*si_cc)) + 130 moles = moles * time + 140 if (moles > m) then moles = m + 150 if (moles >= 0) then goto 200 + 160 temp = tot("Ca") + 170 mc = tot("C(4)") + 180 if mc < temp then temp = mc + 190 if -moles > temp then moles = -temp + 200 save moles + -end + +####### +#Pyrite +####### +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms -5.0 0.1 .5 -0.11 +Pyrite + -start + 1 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) + 2 rem parm(3) = exp for O2 parm(4) = exp for H+ + + 10 if (m <= 0) then goto 200 + 20 if (si("Pyrite") >= 0) then goto 200 + 20 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) + 30 moles = 10^rate * time + 40 if (moles > m) then moles = m + 50 if (moles >= (mol("O2")/3.5)) then moles = mol("O2")/3.5 + 200 save moles + -end + +########## +#Organic_C +########## +# Example of KINETICS data block for Organic_C rate: +# KINETICS 1 +# Organic_C +# -tol 1e-8 +# # m in mol/kgw +# -m0 5e-3 +# -m 5e-3 +Organic_C + -start + 10 if (m <= 0) then goto 200 + 20 mO2 = mol("O2") + 30 mNO3 = tot("N(5)") + 40 mSO4 = tot("S(6)") + 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) + 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) + 70 moles = rate * m * (m/m0) * time + 80 if (moles > m) then moles = m + 200 save moles + -end + +########### +#Pyrolusite +########### +# +# Postma, and Appelo., GCA 64, 1237 + +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +Pyrolusite + -start + 5 if (m <= 0.0) then goto 200 + 7 sr_pl = sr("Pyrolusite") + 9 if abs(1 - sr_pl) < 0.1 then goto 200 + 10 if (sr_pl > 1.0) then goto 100 + #20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells) + #22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5 + 30 Fe_t = tot("Fe(2)") + 32 if Fe_t < 1.e-8 then goto 200 + 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) + 50 if moles > Fe_t / 2 then moles = Fe_t / 2 + 70 if moles > m then moles = m + 90 goto 200 + 100 Mn_t = tot("Mn") + 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time + 120 if moles <= -Mn_t then moles = -Mn_t + 200 save moles + -end +END + +# For the reaction aA + bB = cC + dD, +# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), +# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). +# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. +# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. +# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# hard-coded in calc_PR(): +# kij CH4 CO2 H2S N2 +# H2O 0.49 0.19 0.19 0.49 +# ============================================================================================= +# Temperature- and pressure-dependent volumina of species and phases are calculated from +# coefficients entered as: -Vm a b c d e f kappaC b_Av +# The volume is Vm(t, P, I) = a + b * t + c * t^2 +# + z^2 / 2 * Av * f(I^0.5) + (d + e * t + f * t^2) * I +# - kappaC * (P - 1). +# t is temperature in oC. +# z is charge of the solute species. +# Av is the Debye-Hueckel limiting slope, cf. Redlich and Meyer, Chem. Rev. 64, 221. +# b_Av constrains the Debye-Hueckel slope: f(I^0.5) = ln(1 + b_Av * I^0.5) / b_Av, +# I is ionic strength. If b_Av = 0, f(I^0.5) = I^0.5. +# kappaC is a compression constant, cm3/mol/atm. +# Av (P, T) is calculated using the dielectric constant of water from Bradley and Pitzer, 1979, JPC 83, 1599, +# and the compressibility of pure water. +# The density of pure water (0 < P < 3 atm, -20 < t < 100) is calculated with eqn 2.6 from +# Wagner and Pruss, 2002, J. Phys. Chem. Ref. Data 31, 387. At higher P,T with polynomials +# interpolated from IAPWS table 3 (2007). +# +# Data for species' a-b-c-d-e-f-kappaC-b_Av were fitted or taken primarily from +# Millero, 1983, Chpt. 43 in Chem. Ocean. vol. 8, Table 43.4, +# Millero, 2001, The Physical Chemistry of Natural Waters. Wiley, Appendix 14, +# Laliberte, 2009, J. Chem. Eng. Data 54, 1725, **.xls data sets in the Supplementary Information. +# H+ has the reference volume of 0 at all P, T. +# OH- is fitted from Bandura and Lvov, 2006, J. Phys. Chem. Ref. Data, 35, 15, 0-200 oC, 1-2000 atm. +# For Cl-, a-b-c-d-e-f-kappaC-b_Av were obtained from densities of HCl solutions up to 176 oC, 1 - 280 atm. +# The a..f-kappaC-b_Av values of cations were extracted from the densities of cation-Cl-solutions. +# Other anions then follow from the measured densities of cation-anion solutions. +# If -Vm is not defined, the a-f values from -Millero a b c d e f (if available) will be used for calculating +# Vm(t). +# +# redox-uncoupled gases have been added for H2 (Hdg), O2 (Oxg), CH4 (Mtg), N2 (Ntg), +# H2S (H2Sg, species HSg-, etc.). +# +# Data for minerals' a (= MW (g/mol) / rho (g/cm3)) are defined using rho from +# Deer, Howie and Zussman, The rock-forming minerals, Longman. +# ============================================================================================= +# It remains the responsibility of the user to check the calculated results, for example with +# measured solubilities as a function of (P, T). diff --git a/wateq4f.dat b/wateq4f.dat new file mode 100644 index 00000000..95bc9ba5 --- /dev/null +++ b/wateq4f.dat @@ -0,0 +1,3846 @@ +# $Id$ +# Revised arsenic data from Archer and Nordstrom (2002) + +SOLUTION_MASTER_SPECIES + +Ag Ag+ 0.0 107.868 107.868 +Al Al+3 0.0 26.9815 26.9815 +Alkalinity CO3-2 1.0 50.05 50.05 +As H3AsO4 -1.0 74.9216 74.9216 +As(+3) H3AsO3 0.0 74.9216 74.9216 +As(+5) H3AsO4 -1.0 74.9216 +B H3BO3 0.0 10.81 10.81 +Ba Ba+2 0.0 137.34 137.34 +Br Br- 0.0 79.904 79.904 +C CO3-2 2.0 61.0173 12.0111 +C(+4) CO3-2 2.0 61.0173 +C(-4) CH4 0.0 16.042 +Ca Ca+2 0.0 40.08 40.08 +Cd Cd+2 0.0 112.4 112.4 +Cl Cl- 0.0 35.453 35.453 +Cs Cs+ 0.0 132.905 132.905 +Cu Cu+2 0.0 63.546 63.546 +Cu(+1) Cu+1 0.0 63.546 +Cu(+2) Cu+2 0.0 63.546 +E e- 0.0 0.0 0.0 +F F- 0.0 18.9984 18.9984 +Fe Fe+2 0.0 55.847 55.847 +Fe(+2) Fe+2 0.0 55.847 +Fe(+3) Fe+3 -2.0 55.847 +Fulvate Fulvate-2 0.0 650. 650. +H H+ -1. 1.008 1.008 +H(0) H2 0.0 1.008 +H(1) H+ -1. 1.008 +Humate Humate-2 0.0 2000. 2000. +I I- 0.0 126.9044 126.9044 +K K+ 0.0 39.102 39.102 +Li Li+ 0.0 6.939 6.939 +Mg Mg+2 0.0 24.312 24.312 +Mn Mn+2 0.0 54.938 54.938 +Mn(2) Mn+2 0.0 54.938 +Mn(3) Mn+3 0.0 54.938 +Mn(6) MnO4-2 0.0 54.938 +Mn(7) MnO4- 0.0 54.938 +N NO3- 0.0 14.0067 14.0067 +N(-3) NH4+ 0.0 14.0067 +N(0) N2 0.0 14.0067 +N(+3) NO2- 0.0 14.0067 +N(+5) NO3- 0.0 14.0067 +Na Na+ 0.0 22.9898 22.9898 +Ni Ni+2 0.0 58.71 58.71 +O H2O 0.0 16.00 16.00 +O(-2) H2O 0.0 18.016 +O(0) O2 0.0 16.00 +P PO4-3 2.0 30.9738 30.9738 +Pb Pb+2 0.0 207.19 207.19 +Rb Rb+ 0.0 85.47 85.47 +S SO4-2 0.0 96.0616 32.064 +S(-2) H2S 0.0 32.064 +S(6) SO4-2 0.0 96.0616 +Se SeO4-2 0.0 78.96 78.96 +Se(-2) HSe- 0.0 78.96 +Se(4) SeO3-2 0.0 78.96 +Se(6) SeO4-2 0.0 78.96 +Si H4SiO4 0.0 60.0843 28.0843 +Sr Sr+2 0.0 87.62 87.62 +Zn Zn+2 0.0 65.37 65.37 +U UO2+2 0.0 238.0290 238.0290 +U(3) U+3 0.0 238.0290 238.0290 +U(4) U+4 0.0 238.0290 238.0290 +U(5) UO2+ 0.0 238.0290 238.0290 +U(6) UO2+2 0.0 238.0290 238.0290 + +SOLUTION_SPECIES + +#H+ primary master species + H+ = H+ + log_k 0.0 + -gamma 9.0 0.0 + +#e- primary master species + e- = e- + log_k 0.0 + +#H2O primary master species + H2O = H2O + log_k 0.0 + +#Ag+ primary master species + Ag+ = Ag+ + log_k 0.0 + +#Al+3 primary master species + Al+3 = Al+3 + log_k 0.0 + +#H3AsO4 primary master species + H3AsO4 = H3AsO4 + log_k 0.0 + +#H3BO3 primary master species + H3BO3 = H3BO3 + log_k 0.0 + +#Ba+2 primary master species + Ba+2 = Ba+2 + log_k 0.0 + +#Br- primary master species + Br- = Br- + log_k 0.0 + +#CO3-2 primary master species + CO3-2 = CO3-2 + log_k 0.0 + -gamma 5.4 0.0 + +#Ca+2 primary master species + Ca+2 = Ca+2 + log_k 0.0 + -gamma 5.0 0.165 + +#Cd+2 primary master species + Cd+2 = Cd+2 + log_k 0.0 + +#Cl- primary master species + Cl- = Cl- + log_k 0.0 + -gamma 3.5 0.015 + +#Cs+ primary master species + Cs+ = Cs+ + log_k 0.0 + +#Cu+2 primary master species + Cu+2 = Cu+2 + log_k 0.0 + +#F- primary master species + F- = F- + log_k 0.0 + +#Fe+2 primary master species + Fe+2 = Fe+2 + log_k 0.0 + +#Fulvate-2 primary master species + Fulvate-2 = Fulvate-2 + log_k 0.0 + +#Humate-2 primary master species + Humate-2 = Humate-2 + log_k 0.0 + +#I- primary master species + I- = I- + log_k 0.0 + +#K+ primary master species + K+ = K+ + log_k 0.0 + -gamma 3.5 0.015 + +#Li+ primary master species + Li+ = Li+ + log_k 0.0 + +#Mg+2 primary master species + Mg+2 = Mg+2 + log_k 0.0 + -gamma 5.5 0.200 + +#Mn+2 primary master species + Mn+2 = Mn+2 + log_k 0.0 + +#NO3- primary master species + NO3- = NO3- + log_k 0.0 + +#Na+ primary master species + Na+ = Na+ + log_k 0.0 + -gamma 4.0 0.075 + +#Ni+2 primary master species + Ni+2 = Ni+2 + log_k 0.0 + +#PO4-3 primary master species + PO4-3 = PO4-3 + log_k 0.0 + +#Pb+2 primary master species + Pb+2 = Pb+2 + log_k 0.0 + +#Rb+ primary master species + Rb+ = Rb+ + log_k 0.0 + +#SO4-2 primary master species + SO4-2 = SO4-2 + log_k 0.0 + -gamma 5.0 -0.040 + +#SeO4-2 primary master species + SeO4-2 = SeO4-2 + log_k 0.0 + +#H4SiO4 primary master species + H4SiO4 = H4SiO4 + log_k 0.0 + +#Sr+2 primary master species + Sr+2 = Sr+2 + log_k 0.0 + -gamma 5.26 0.121 + +#UO2+2 primary master species + UO2+2 = UO2+2 + log_k 0.0 + +#Zn+2 primary master species + Zn+2 = Zn+2 + log_k 0.0 + +#Fe+3 secondary master species 0 + Fe+2 = Fe+3 + e- + log_k -13.020 + delta_h 9.680 kcal + +#FeOH+2 1 + Fe+3 + H2O = FeOH+2 + H+ + log_k -2.19 + delta_h 10.4 kcal + +#FeOH+ 2 + Fe+2 + H2O = FeOH+ + H+ + log_k -9.5 + delta_h 13.2 kcal + +#Fe(OH)3- 3 + Fe+2 + 3H2O = Fe(OH)3- + 3H+ + log_k -31.0 + delta_h 30.3 kcal + +#FeSO4+ 4 + Fe+3 + SO4-2 = FeSO4+ + log_k 4.04 + delta_h 3.91 kcal + +#FeCl+2 5 + Fe+3 + Cl- = FeCl+2 + log_k 1.48 + delta_h 5.6 kcal + +#FeCl2+ 6 + Fe+3 + 2Cl- = FeCl2+ + log_k 2.13 + +#FeCl3 7 + Fe+3 + 3Cl- = FeCl3 + log_k 1.13 + +#FeSO4 8 + Fe+2 + SO4-2 = FeSO4 + log_k 2.25 + delta_h 3.23 kcal + +#H3SiO4- 13 + H4SiO4 = H3SiO4- + H+ + log_k -9.83 + delta_h 6.12 kcal + -analytical -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + +#H2SiO4-2 14 + H4SiO4 = H2SiO4-2 + 2H+ + log_k -23.0 + delta_h 17.6 kcal + -analytical -294.0184 -0.07265 11204.49 108.18466 -1119669.0 + +#HPO4-2 15 + H+ + PO4-3 = HPO4-2 + log_k 12.346 + delta_h -3.53 kcal + +#H2PO4- 16 + 2H+ + PO4-3 = H2PO4- + log_k 19.553 + delta_h -4.52 kcal + +#MgF+ 22 + Mg+2 + F- = MgF+ + log_k 1.82 + delta_h 3.2 kcal + +#CaSO4 23 + Ca+2 + SO4-2 = CaSO4 + log_k 2.3 + delta_h 1.65 kcal + +#MgOH+ 24 + Mg+2 + H2O = MgOH+ + H+ + log_k -11.44 + delta_h 15.952 kcal + +#H3BO3 25 + H3BO3 = H2BO3- + H+ + log_k -9.24 + delta_h 3.224 kcal +# -analytical 24.3919 0.012078 -1343.9 -13.2258 + +#NH3 26 + NH4+ = NH3 + H+ + log_k -9.252 + delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + +#NaHPO4- 30 + Na+ + HPO4-2 = NaHPO4- + log_k 0.29 + +#KHPO4- 32 + K+ + HPO4-2 = KHPO4- + log_k 0.29 + +#MgHPO4 33 + Mg+2 + HPO4-2 = MgHPO4 + log_k 2.87 + delta_h 3.3 kcal + +#CaHPO4 34 + Ca+2 + HPO4-2 = CaHPO4 + log_k 2.739 + delta_h 3.3 kcal + +#CH4 secondary master species + CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O + log_k 41.071 + delta_h -61.039 kcal + +#H2CO3 35 +# HCO3- + H+ = H2CO3 +# log_k 6.351 +# delta_h -2.247 kcal +# -analytical 356.3094 0.06091960 -21834.37 -126.8339 1684915.0 + +#CO2 could be used instead of H2CO3 + CO3-2 + 2 H+ = CO2 + H2O + log_k 16.681 + delta_h -5.738 kcal + -analytical 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + +#HCO3- 68 + H+ + CO3-2 = HCO3- + log_k 10.329 + delta_h -3.561 kcal + -analytical 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0.0 + +#NaCO3- 69 + Na+ + CO3-2 = NaCO3- + log_k 1.27 + delta_h 8.91 kcal + +#NaHCO3 70 + Na+ + HCO3- = NaHCO3 + log_k -0.25 + +#NaSO4- 71 + Na+ + SO4-2 = NaSO4- + log_k 0.7 + delta_h 1.12 kcal + +#KSO4- 72 + K+ + SO4-2 = KSO4- + log_k 0.85 + delta_h 2.25 kcal + -analytical 3.106 0.0 -673.6 + +#MgCO3 73 + Mg+2 + CO3-2 = MgCO3 + log_k 2.98 + delta_h 2.713 kcal + -analytical 0.9910 0.00667 + +#MgHCO3+ 74 + Mg+2 + HCO3- = MgHCO3+ + log_k 1.07 + delta_h 0.79 kcal + -analytical -59.215 0.0 2537.455 20.92298 0.0 + +#MgSO4 75 + Mg+2 + SO4-2 = MgSO4 + log_k 2.37 + delta_h 4.55 kcal + +#CaOH+ 76 + Ca+2 + H2O = CaOH+ + H+ + log_k -12.78 + +#CaHCO3+ 77 + Ca+2 + HCO3- = CaHCO3+ + log_k 1.106 + delta_h 2.69 kcal + -analytical 1209.12 0.31294 -34765.05 -478.782 0.0 + +#CaCO3 78 + Ca+2 + CO3-2 = CaCO3 + log_k 3.224 + delta_h 3.545 kcal + -analytical -1228.732 -0.299444 35512.75 485.818 0.0 + +#SrHCO3+ 79 + Sr+2 + HCO3- = SrHCO3+ + log_k 1.18 + delta_h 6.05 kcal + -analytical -3.248 0.014867 0.0 0.0 0.0 + -gamma 5.4 0.0 + +#AlOH+2 80 + Al+3 + H2O = AlOH+2 + H+ + log_k -5.0 + delta_h 11.49 kcal + -analytical -38.253 0.0 -656.27 14.327 0.0 + +#Al(OH)2+ 81 + Al+3 + 2H2O = Al(OH)2+ + 2H+ + log_k -10.1 + delta_h 26.9 kcal + -analytical 88.5 0.0 -9391.6 -27.121 0.0 + +#Al(OH)3 336 + Al+3 + 3H2O = Al(OH)3 + 3H+ + log_k -16.9 + delta_h 39.89 kcal + -analytical 226.374 0.0 -18247.8 -73.597 0.0 + +#Al(OH)4- 82 + Al+3 + 4H2O = Al(OH)4- + 4H+ + log_k -22.7 + delta_h 42.3 kcal + -analytical 51.578 0.0 -11168.9 -14.865 0.0 + +#AlF+2 83 + Al+3 + F- = AlF+2 + log_k 7.0 + delta_h 1.06 kcal + +#AlF2+ 84 + Al+3 + 2F- = AlF2+ + log_k 12.7 + delta_h 1.98 kcal + +#AlF3 85 + Al+3 + 3F- = AlF3 + log_k 16.8 + delta_h 2.16 kcal + +#AlF4- 86 + Al+3 + 4F- = AlF4- + log_k 19.4 + delta_h 2.2 kcal + +#AlSO4+ 87 + Al+3 + SO4-2 = AlSO4+ + log_k 3.5 + delta_h 2.29 kcal + +#Al(SO4)2- 88 + Al+3 + 2SO4-2 = Al(SO4)2- + log_k 5.0 + delta_h 3.11 kcal + +#HSO4- 89 + H+ + SO4-2 = HSO4- + log_k 1.988 + delta_h 3.85 kcal + -analytical -56.889 0.006473 2307.9 19.8858 0.0 + +#H2S secondary master species 90 + SO4-2 + 10H+ + 8e- = H2S + 4H2O + log_k 40.644 + delta_h -65.44 kcal + +#HS- 91 + H2S = HS- + H+ + log_k -6.994 + delta_h 5.3 kcal + -analytical 11.17 -0.02386 -3279.0 + +#S-2 92 + HS- = S-2 + H+ + log_k -12.918 + delta_h 12.1 kcal + +#oxy 93 +# 0.5H2O = 0.25O2 + H+ + e- +# log_k -20.780 +# delta_h 34.157000 kcal + +#O2 secondary master species + 2H2O = O2 + 4H+ + 4e- + log_k -86.08 + delta_h 134.79 kcal + +#H2 secondary master species + 2 H+ + 2 e- = H2 + log_k -3.15 + delta_h -1.759 kcal + +#Fe(OH)2+ 102 + Fe+3 + 2H2O = Fe(OH)2+ + 2H+ + log_k -5.67 + delta_h 17.1 kcal + +#Fe(OH)3 103 + Fe+3 + 3H2O = Fe(OH)3 + 3H+ + log_k -12.56 + delta_h 24.8 kcal + +#Fe(OH)4- 104 + Fe+3 + 4H2O = Fe(OH)4- + 4H+ + log_k -21.6 + delta_h 31.9 kcal + +#Fe(OH)2 105 + Fe+2 + 2H2O = Fe(OH)2 + 2H+ + log_k -20.57 + delta_h 28.565 kcal + +#FeH2PO4+ 120 + Fe+2 + H2PO4- = FeH2PO4+ + log_k 2.7 + +#CaPO4- 121 + Ca+2 + PO4-3 = CaPO4- + log_k 6.459 + delta_h 3.1 kcal + +#CaH2PO4+ 122 + Ca+2 + H2PO4- = CaH2PO4+ + log_k 1.408 + delta_h 3.4 kcal + +#MgPO4- 123 + Mg+2 + PO4-3 = MgPO4- + log_k 6.589 + delta_h 3.1 kcal + +#MgH2PO4+ 124 + Mg+2 + H2PO4- = MgH2PO4+ + log_k 1.513 + delta_h 3.4 kcal + +#LiSO4- 126 + Li+ + SO4-2 = LiSO4- + log_k 0.64 + +#N2 secondary master species + 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O + log_k 207.080 + delta_h -312.130 kcal + +#NH4 secondary master species 127 + NO3- + 10H+ + 8e- = NH4+ + 3H2O + log_k 119.077 + delta_h -187.055 kcal + +#SrOH+ 129 + Sr+2 + H2O = SrOH+ + H+ + log_k -13.29 + -gamma 5.0 0.0 + +#BaOH+ 130 + Ba+2 + H2O = BaOH+ + H+ + log_k -13.47 + +#NH4SO4- 131 + NH4+ + SO4-2 = NH4SO4- + log_k 1.11 + +#SrCO3 135 + Sr+2 + CO3-2 = SrCO3 + log_k 2.81 + delta_h 5.22 kcal + -analytical -1.019 0.012826 0.0 0.0 0.0 + -gamma 5.0 0.0 + +#O2Sato 136 +# 0.5H2O = 0.25O2(aq) + H+ + e- +# log_k -11.385 + +#CO2 137 +# CO2 (g) + H2O = H2CO3 +# -1.468 -4.776 108.38650 0.01985076 -6919.530 -40.45154 -669365.0 + +#FeHPO4 138 + Fe+2 + HPO4-2 = FeHPO4 + log_k 3.6 + +#FeHPO4+ 139 + Fe+3 + HPO4-2 = FeHPO4+ + log_k 5.43 + delta_h 5.76 kcal + +#FeHSO4+ 148 + Fe+2 + HSO4- = FeHSO4+ + log_k 1.08 + +#O2calc 151 +# 0.5H2O = 0.25O2(aq) + H+ + e- +# log_k -20.780 +# delta_h 33.457 kcal + +#OH- 152 + H2O = OH- + H+ + log_k -14.0 + delta_h 13.362 kcal + -analytical -283.971 -0.05069842 13323.0 102.24447 -1119669.0 + +#FeH2PO4+2 156 + Fe+3 + H2PO4- = FeH2PO4+2 + log_k 5.43 + +#FeHSO4+2 159 + Fe+3 + HSO4- = FeHSO4+2 + log_k 2.48 + +#CaF+ 160 + Ca+2 + F- = CaF+ + log_k 0.94 + delta_h 4.12 kcal + +#BF(OH)3- 161 + H3BO3 + F- = BF(OH)3- + log_k -0.4 + delta_h 1.85 kcal + +#BF2(OH)2- 162 + H3BO3 + H+ + 2F- = BF2(OH)2- + H2O + log_k 7.63 + delta_h 1.618 kcal + +#BF3OH- 163 + H3BO3 + 2H+ + 3F- = BF3OH- + 2H2O + log_k 13.67 + delta_h -1.614 kcal + +#BF4- 164 + H3BO3 + 3H+ + 4F- = BF4- + 3H2O + log_k 20.28 + delta_h -1.846 kcal + +#FeF+2 165 + Fe+3 + F- = FeF+2 + log_k 6.2 + delta_h 2.7 kcal + +#FeF2+ 166 + Fe+3 + 2F- = FeF2+ + log_k 10.8 + delta_h 4.8 kcal + +#FeF3 167 + Fe+3 + 3F- = FeF3 + log_k 14.0 + delta_h 5.4 kcal + +#CaHSO4+ 168 + Ca+2 + HSO4- = CaHSO4+ + log_k 1.08 + +#Mn+3 secondary master species 169 + Mn+2 = Mn+3 + e- + log_k -25.51 + delta_h 25.8 kcal + +#MnCl+ 170 + Mn+2 + Cl- = MnCl+ + log_k 0.61 + +#MnCl2 171 + Mn+2 + 2Cl- = MnCl2 + log_k 0.25 + +#MnCl3- 172 + Mn+2 + 3Cl- = MnCl3- + log_k -0.31 + +#MnOH+ 173 + Mn+2 + H2O = MnOH+ + H+ + log_k -10.59 + delta_h 14.4 kcal + +#Mn(OH)3- 174 + Mn+2 + 3H2O = Mn(OH)3- + 3H+ + log_k -34.8 + +#MnF+ 175 + Mn+2 + F- = MnF+ + log_k 0.84 + +#MnSO4 176 + Mn+2 + SO4-2 = MnSO4 + log_k 2.25 + delta_h 3.37 kcal + +#Mn(NO3)2 177 + Mn+2 + 2NO3- = Mn(NO3)2 + log_k 0.6 + delta_h -0.396 kcal + +#MnHCO3+ 178 + Mn+2 + HCO3- = MnHCO3+ + log_k 1.95 + +#MnO4- secondary master species 179 + Mn+2 + 4H2O = MnO4- + 8H+ + 5e- + log_k -127.824 + delta_h 176.62 kcal + +#MnO4-2 secondary master species 180 + Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- + log_k -118.44 + delta_h 150.02 kcal + +#SiF6-2 201 + H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O + log_k 30.18 + delta_h -16.26 kcal + +#HF 202 + H+ + F- = HF + log_k 3.18 + delta_h 3.18 kcal + -analytical -2.033 0.012645 429.01 0.0 0.0 + +#HF2- 203 + H+ + 2F- = HF2- + log_k 3.76 + delta_h 4.55 kcal + +#CuCl2- 206 +# Cu+2 + 2Cl- + e- = CuCl2- +# log_k 8.220 +# delta_h 1.230 kcal + Cu+ + 2Cl- = CuCl2- + log_k 5.50 + delta_h -0.42 kcal + +#CuCl3-2 207 +# Cu+2 + 3Cl- + e- = CuCl3-2 +# log_k 8.420 +# delta_h 1.910 kcal + Cu+ + 3Cl- = CuCl3-2 + log_k 5.70 + delta_h 0.26 kcal + +#Cu+ secondary master species 208 + Cu+2 + e- = Cu+ + log_k 2.72 + delta_h 1.65 kcal + +#CuCO3 209 + Cu+2 + CO3-2 = CuCO3 + log_k 6.73 + +#Cu(CO3)2-2 210 + Cu+2 + 2CO3-2 = Cu(CO3)2-2 + log_k 9.83 + +#CuCl+ 211 + Cu+2 + Cl- = CuCl+ + log_k 0.43 + delta_h 8.65 kcal + +#CuCl2 212 + Cu+2 + 2Cl- = CuCl2 + log_k 0.16 + delta_h 10.56 kcal + +#CuCl3- 213 + Cu+2 + 3Cl- = CuCl3- + log_k -2.29 + delta_h 13.69 kcal + +#CuCl4-2 214 + Cu+2 + 4Cl- = CuCl4-2 + log_k -4.59 + delta_h 17.78 kcal + +#CuF+ 215 + Cu+2 + F- = CuF+ + log_k 1.26 + delta_h 1.62 kcal + +#CuOH+ 216 + Cu+2 + H2O = CuOH+ + H+ + log_k -8.0 + +#Cu(OH)2 217 + Cu+2 + 2H2O = Cu(OH)2 + 2H+ + log_k -13.68 + +#Cu(OH)3- 218 + Cu+2 + 3H2O = Cu(OH)3- + 3H+ + log_k -26.9 + +#Cu(OH)4-2 219 + Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ + log_k -39.6 + +#Cu2(OH)2+2 220 + 2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + log_k -10.359 + delta_h 17.539 kcal + -analytical 2.497 0.0 -3833.0 0.0 0.0 + +#CuSO4 221 + Cu+2 + SO4-2 = CuSO4 + log_k 2.31 + delta_h 1.22 kcal + +#Cu(HS)3- 222 + Cu+2 + 3HS- = Cu(HS)3- + log_k 25.9 + +#ZnCl+ 251 + Zn+2 + Cl- = ZnCl+ + log_k 0.43 + delta_h 7.79 kcal + +#ZnCl2 252 + Zn+2 + 2Cl- = ZnCl2 + log_k 0.45 + delta_h 8.5 kcal + +#ZnCl3- 253 + Zn+2 + 3Cl- = ZnCl3- + log_k 0.5 + delta_h 9.56 kcal + +#ZnCl4-2 254 + Zn+2 + 4Cl- = ZnCl4-2 + log_k 0.2 + delta_h 10.96 kcal + +#ZnF+ 255 + Zn+2 + F- = ZnF+ + log_k 1.15 + delta_h 2.22 kcal + +#ZnOH+ 256 + Zn+2 + H2O = ZnOH+ + H+ + log_k -8.96 + delta_h 13.4 kcal + +#Zn(OH)2 257 + Zn+2 + 2H2O = Zn(OH)2 + 2H+ + log_k -16.9 + +#Zn(OH)3- 258 + Zn+2 + 3H2O = Zn(OH)3- + 3H+ + log_k -28.4 + +#Zn(OH)4-2 259 + Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ + log_k -41.2 + +#ZnOHCl 260 + Zn+2 + H2O + Cl- = ZnOHCl + H+ + log_k -7.48 + +#Zn(HS)2 261 + Zn+2 + 2HS- = Zn(HS)2 + log_k 14.94 + +#Zn(HS)3- 262 + Zn+2 + 3HS- = Zn(HS)3- + log_k 16.1 + +#ZnSO4 263 + Zn+2 + SO4-2 = ZnSO4 + log_k 2.37 + delta_h 1.36 kcal + +#Zn(SO4)2-2 264 + Zn+2 + 2SO4-2 = Zn(SO4)2-2 + log_k 3.28 + +#CdCl+ 294 + Cd+2 + Cl- = CdCl+ + log_k 1.98 + delta_h 0.59 kcal + +#CdCl2 295 + Cd+2 + 2Cl- = CdCl2 + log_k 2.6 + delta_h 1.24 kcal + +#CdCl3- 296 + Cd+2 + 3Cl- = CdCl3- + log_k 2.4 + delta_h 3.9 kcal + +#CdF+ 297 + Cd+2 + F- = CdF+ + log_k 1.1 + +#CdF2 298 + Cd+2 + 2F- = CdF2 + log_k 1.5 + +#Cd(CO3)2-2 299 + Cd+2 + 2CO3-2 = Cd(CO3)2-2 + log_k 6.4 + +#CdOH+ 300 + Cd+2 + H2O = CdOH+ + H+ + log_k -10.08 + delta_h 13.1 kcal + +#Cd(OH)2 301 + Cd+2 + 2H2O = Cd(OH)2 + 2H+ + log_k -20.35 + +#Cd(OH)3- 302 + Cd+2 + 3H2O = Cd(OH)3- + 3H+ + log_k -33.3 + +#Cd(OH)4-2 303 + Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ + log_k -47.35 + +#Cd2OH+3 304 + 2Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.39 + delta_h 10.9 kcal + +#CdOHCl 305 + Cd+2 + H2O + Cl- = CdOHCl + H+ + log_k -7.404 + delta_h 4.355 kcal + +#CdNO3+ 306 + Cd+2 + NO3- = CdNO3+ + log_k 0.4 + delta_h -5.2 kcal + +#CdSO4 307 + Cd+2 + SO4-2 = CdSO4 + log_k 2.46 + delta_h 1.08 kcal + +#CdHS+ 308 + Cd+2 + HS- = CdHS+ + log_k 10.17 + +#Cd(HS)2 309 + Cd+2 + 2HS- = Cd(HS)2 + log_k 16.53 + +#Cd(HS)3- 310 + Cd+2 + 3HS- = Cd(HS)3- + log_k 18.71 + +#Cd(HS)4-2 311 + Cd+2 + 4HS- = Cd(HS)4-2 + log_k 20.9 + +#Fe(SO4)2- 333 + Fe+3 + 2SO4-2 = Fe(SO4)2- + log_k 5.38 + delta_h 4.6 kcal + +#Fe2(OH)2+4 334 + 2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ + log_k -2.95 + delta_h 13.5 kcal + +#Fe3(OH)4+5 335 + 3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ + log_k -6.3 + delta_h 14.3 kcal + +#PbCl+ 341 + Pb+2 + Cl- = PbCl+ + log_k 1.6 + delta_h 4.38 kcal + +#PbCl2 342 + Pb+2 + 2Cl- = PbCl2 + log_k 1.8 + delta_h 1.08 kcal + +#PbCl3- 343 + Pb+2 + 3Cl- = PbCl3- + log_k 1.7 + delta_h 2.17 kcal + +#PbCl4-2 344 + Pb+2 + 4Cl- = PbCl4-2 + log_k 1.38 + delta_h 3.53 kcal + +#Pb(CO3)2-2 345 + Pb+2 + 2CO3-2 = Pb(CO3)2-2 + log_k 10.64 + +#PbF+ 346 + Pb+2 + F- = PbF+ + log_k 1.25 + +#PbF2 347 + Pb+2 + 2F- = PbF2 + log_k 2.56 + +#PbF3- 348 + Pb+2 + 3F- = PbF3- + log_k 3.42 + +#PbF4-2 349 + Pb+2 + 4F- = PbF4-2 + log_k 3.1 + +#PbOH+ 350 + Pb+2 + H2O = PbOH+ + H+ + log_k -7.71 + +#Pb(OH)2 351 + Pb+2 + 2H2O = Pb(OH)2 + 2H+ + log_k -17.12 + +#Pb(OH)3- 352 + Pb+2 + 3H2O = Pb(OH)3- + 3H+ + log_k -28.06 + +#Pb2OH+3 353 + 2Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.36 + +#PbNO3+ 354 + Pb+2 + NO3- = PbNO3+ + log_k 1.17 + +#PbSO4 355 + Pb+2 + SO4-2 = PbSO4 + log_k 2.75 + +#Pb(HS)2 356 + Pb+2 + 2HS- = Pb(HS)2 + log_k 15.27 + +#Pb(HS)3- 357 + Pb+2 + 3HS- = Pb(HS)3- + log_k 16.57 + +#Pb3(OH)4+2 358 + 3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ + log_k -23.88 + delta_h 26.5 kcal + +#FeF+ 359 + Fe+2 + F- = FeF+ + log_k 1.0 + +#AlHSO4+2 397 + Al+3 + HSO4- = AlHSO4+2 + log_k 0.46 + +#NO2 secondary master species 400 + NO3- + 2H+ + 2e- = NO2- + H2O + log_k 28.57 + delta_h -43.76 kcal + +#NiBr+ 403 + Ni+2 + Br- = NiBr+ + log_k 0.5 + +#NiCl+ 404 + Ni+2 + Cl- = NiCl+ + log_k 0.4 + +#NiF+ 405 + Ni+2 + F- = NiF+ + log_k 1.3 + +#NiOH+ 406 + Ni+2 + H2O = NiOH+ + H+ + log_k -9.86 + delta_h 12.42 kcal + +#Ni(OH)2 407 + Ni+2 + 2H2O = Ni(OH)2 + 2H+ + log_k -19.0 + +#Ni(OH)3- 408 + Ni+2 + 3H2O = Ni(OH)3- + 3H+ + log_k -30.0 + +#NiSO4 409 + Ni+2 + SO4-2 = NiSO4 + log_k 2.29 + delta_h 1.52 kcal + +#AgBr 421 + Ag+ + Br- = AgBr + log_k 4.24 + +#AgBr2- 422 + Ag+ + 2Br- = AgBr2- + log_k 7.28 + +#AgCl 423 + Ag+ + Cl- = AgCl + log_k 3.27 + delta_h -2.68 kcal + +#AgCl2- 424 + Ag+ + 2Cl- = AgCl2- + log_k 5.27 + delta_h -3.93 kcal + +#AgCl3-2 425 + Ag+ + 3Cl- = AgCl3-2 + log_k 5.29 + +#AgCl4-3 426 + Ag+ + 4Cl- = AgCl4-3 + log_k 5.51 + +#AgF 427 + Ag+ + F- = AgF + log_k 0.36 + delta_h -2.83 kcal + +#AgHS 428 + Ag+ + HS- = AgHS + log_k 14.05 + +#Ag(HS)2- 429 + Ag+ + 2HS- = Ag(HS)2- + log_k 18.45 + +#AgI 430 + Ag+ + I- = AgI + log_k 6.6 + +#AgI2- 431 + Ag+ + 2I- = AgI2- + log_k 10.68 + +#AgOH 432 + Ag+ + H2O = AgOH + H+ + log_k -12.0 + +#Ag(OH)2- 433 + Ag+ + 2H2O = Ag(OH)2- + 2H+ + log_k -24.0 + +#AgSO4- 434 + Ag+ + SO4-2 = AgSO4- + log_k 1.29 + delta_h 1.49 kcal + +#AgNO3 435 + Ag+ + NO3- = AgNO3 + log_k -0.29 + +#Ag(NO2)2- 436 + Ag+ + 2NO2- = Ag(NO2)2- + log_k 2.22 + +#ZnBr+ 447 + Zn+2 + Br- = ZnBr+ + log_k -0.58 + +#ZnBr2 448 + Zn+2 + 2Br- = ZnBr2 + log_k -0.98 + +#ZnI+ 449 + Zn+2 + I- = ZnI+ + log_k -2.91 + +#ZnI2 450 + Zn+2 + 2I- = ZnI2 + log_k -1.69 + +#CdBr+ 451 + Cd+2 + Br- = CdBr+ + log_k 2.17 + delta_h -0.81 kcal + +#CdBr2 452 + Cd+2 + 2Br- = CdBr2 + log_k 2.9 + +#CdI+ 453 + Cd+2 + I- = CdI+ + log_k 2.15 + delta_h -2.37 kcal + +#CdI2 454 + Cd+2 + 2I- = CdI2 + log_k 3.59 + +#PbBr+ 455 + Pb+2 + Br- = PbBr+ + log_k 1.77 + delta_h 2.88 kcal + +#PbBr2 456 + Pb+2 + 2Br- = PbBr2 + log_k 1.44 + +#PbI+ 457 + Pb+2 + I- = PbI+ + log_k 1.94 + +#PbI2 458 + Pb+2 + 2I- = PbI2 + log_k 3.2 + +#PbCO3 468 + Pb+2 + CO3-2 = PbCO3 + log_k 7.24 + +#Pb(OH)4-2 469 + Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ + log_k -39.7 + +#Pb(SO4)2-2 470 + Pb+2 + 2SO4-2 = Pb(SO4)2-2 + log_k 3.47 + +#AgBr3-2 473 + Ag+ + 3Br- = AgBr3-2 + log_k 8.71 + +#AgI3-2 474 + Ag+ + 3I- = AgI3-2 + log_k 13.37 + delta_h -27.03 kcal + +#AgI4-3 475 + Ag+ + 4I- = AgI4-3 + log_k 14.08 + +#Fe(HS)2 476 + Fe+2 + 2HS- = Fe(HS)2 + log_k 8.95 + +#Fe(HS)3- 477 + Fe+2 + 3HS- = Fe(HS)3- + log_k 10.987 + +#H2AsO3- 478 + H3AsO3 = H2AsO3- + H+ + log_k -9.15 + delta_h 27.54 kJ + +#HAsO3-2 479 + H3AsO3 = HAsO3-2 + 2H+ + log_k -23.85 + delta_h 59.41 kJ + +#AsO3-3 480 + H3AsO3 = AsO3-3 + 3H+ + log_k -39.55 + delta_h 84.73 kJ + +#H4AsO3+ 481 + H3AsO3 + H+ = H4AsO3+ + log_k -0.305 + +#H2AsO4- 482 + H3AsO4 = H2AsO4- + H+ + log_k -2.3 + delta_h -7.066 kJ + +#HAsO4-2 483 + H3AsO4 = HAsO4-2 + 2H+ + log_k -9.46 + delta_h -3.846 kJ + +#AsO43- 484 + H3AsO4 = AsO4-3 + 3H+ + log_k -21.11 + delta_h 14.354 kJ + +#As3 secondary master species 487 + H3AsO4 + H2 = H3AsO3 + H2O + log_k 22.5 + delta_h -117.480344 kJ + +#As3S4(HS)-2 631 + 3H3AsO3 + 6HS- + 5H+ = As3S4(HS)2- + 9H2O + log_k 72.314 + +#AsS(OH)(HS)- 637 + H3AsO3 + 2HS- + H+ = AsS(OH)(HS)- + 2H2O + log_k 18.038 + +# +# TURNING OFF CHECKING FOR EQUATION BALANCE FOR +# POLYSULFIDES +# + +#Cu(S4)2-3 485 # Default redox will be used for the electron +# Cu+2 + 2HS- + e- = Cu(S4)2-3 + 2H+ # (lhs) +6S +# log_k 6.109 +# -no_check +# -mass_balance CuS(-2)8 +# -gamma 23.0 0.0 + +#CuS4S5-3 486 # Default redox will be used for the electron +# Cu+2 + 2HS- + e- = CuS4S5-3 + 2H+ # (lhs) +7S +# log_k 5.382 +# -no_check +# -mass_balance CuS(-2)9 +# -gamma 25.0 0.0 + +#As3/As5 487 +# H3AsO3 + H2O = H3AsO4 + 2H+ + 2e- +# log_k -18.897 +# delta_h 30.015 kcal + +#S2-2 502 + HS- = S2-2 + H+ # (lhs) +S + log_k -14.528 + delta_h 11.4 kcal + -no_check + -mass_balance S(-2)2 + -gamma 6.5 0.0 + +#S3-2 503 + HS- = S3-2 + H+ # (lhs) +2S + log_k -13.282 + delta_h 10.4 kcal + -no_check + -mass_balance S(-2)3 + -gamma 8.0 0.0 + +#S4-2 504 + HS- = S4-2 + H+ # (lhs) +3S + log_k -9.829 + delta_h 9.7 kcal + -no_check + -mass_balance S(-2)4 + -gamma 10.0 0.0 + +#S5-2 505 + HS- = S5-2 + H+ # (lhs) +4S + log_k -9.595 + delta_h 9.3 kcal + -no_check + -mass_balance S(-2)5 + -gamma 12.0 0.0 + +#S6-2 506 + HS- = S6-2 + H+ # (lhs) +5S + log_k -9.881 + -no_check + -mass_balance S(-2)6 + -gamma 14.0 0.0 + +#Ag(S4)2-3 507 + Ag+ + 2HS- = Ag(S4)2-3 + 2H+ # (lhs) +6S + log_k 0.991 + -no_check + -mass_balance AgS(-2)8 + -gamma 22.0 0.0 + +#Ag(S4)S5-3 508 + Ag+ + 2HS- = Ag(S4)S5-3 + 2H+ # (lhs) +7S + log_k 0.68 + -no_check + -mass_balance AgS(-2)9 + -gamma 24.0 0.0 + +#AgHS(S4)-2 509 # (lhs) +3S + Ag+ + 2HS- = AgHS(S4)-2 + H+ + log_k 10.43 + -no_check + -mass_balance AgHS(-2)5 + -gamma 15.0 0.0 + +# +# END OF POLYSULFIDES +# + +#CuHCO3+ 510 + Cu+2 + HCO3- = CuHCO3+ + log_k 2.7 + +#ZnHCO3+ 511 + Zn+2 + HCO3- = ZnHCO3+ + log_k 2.1 + +#ZnCO3 512 + Zn+2 + CO3-2 = ZnCO3 + log_k 5.3 + +#Zn(CO3)2-2 513 + Zn+2 + 2CO3-2 = Zn(CO3)2-2 + log_k 9.63 + +#CdHCO3 514 + Cd+2 + HCO3- = CdHCO3+ + log_k 1.5 + +#CdCO3 515 + Cd+2 + CO3-2 = CdCO3 + log_k 2.9 + +#Cd(SO4)2-2 516 + Cd+2 + 2SO4-2 = Cd(SO4)2-2 + log_k 3.5 + +#PbHCO3+ 517 + Pb+2 + HCO3- = PbHCO3+ + log_k 2.9 + +#NiCl2 518 + Ni+2 + 2Cl- = NiCl2 + log_k 0.96 + +#NiHCO3+ 519 + Ni+2 + HCO3- = NiHCO3+ + log_k 2.14 + +#NiCO3 520 + Ni+2 + CO3-2 = NiCO3 + log_k 6.87 + +#Ni(CO3)2-2 521 + Ni+2 + 2CO3-2 = Ni(CO3)2-2 + log_k 10.11 + +#Ni(SO4)2-2 522 + Ni+2 + 2SO4-2 = Ni(SO4)2-2 + log_k 1.02 + +#HFulvate 523 + H+ + Fulvate-2 = HFulvate- + log_k 4.27 + +#HHumate 524 + H+ + Humate-2 = HHumate- + log_k 4.27 + +#FeFulvate 525 + Fe+3 + Fulvate-2 = FeFulvate+ + log_k 9.4 + +#FeHumate 526 + Fe+3 + Humate-2 = FeHumate+ + log_k 9.4 + +#CuFulvate 527 + Cu+2 + Fulvate-2 = CuFulvate + log_k 6.2 + +#CuHumate 528 + Cu+2 + Humate-2 = CuHumate + log_k 6.2 + +#CdFulvate 529 + Cd+2 + Fulvate-2 = CdFulvate + log_k 3.5 + +#CdHumate 530 + Cd+2 + Humate-2 = CdHumate + log_k 3.5 + +#AgFulvate 531 + Ag+ + Fulvate-2 = AgFulvate- + log_k 2.4 + +#AgHumate 532 + Ag+ + Humate-2 = AgHumate- + log_k 2.4 + +#H2F2 537 + 2H+ + 2F- = H2F2 + log_k 6.768 + +#peS/H2S 538 +# S + 2H+ + 2e- = H2S +# 4.882 -9.5 + +#NaF 540 + Na+ + F- = NaF + log_k -0.24 + +#FeCl+ 542 + Fe+2 + Cl- = FeCl+ + log_k 0.14 + +#BaSO4 543 + Ba+2 + SO4-2 = BaSO4 + log_k 2.7 + +#HSe- secondary master species 549 + SeO3-2 + 7H+ + 6e- = HSe- + 3H2O + log_k 42.514 + +#H2Se 544 + HSe- + H+ = H2Se + log_k 3.8 + delta_h -5.3 kcal + +#SeO3-2 secondary master species 548 + SeO4-2 + 2H+ + 2e- = SeO3-2 + H2O + log_k 30.256 + +#H2SeO3 545 + SeO3-2 + 2H+ = H2SeO3 + log_k 11.25 + +#HSeO3- 546 + SeO3-2 + H+ = HSeO3- + log_k 8.5 + +#HSeO4- 547 + SeO4-2 + H+ = HSeO4- + log_k 1.66 + delta_h 4.91 kcal + +#Se4/Se6 548 +# SeO3-2 + H2O = SeO4-2 + 2H+ + 2e- +# -30.256 0.0 + +#Se4/Se-2 549 +# SeO3-2 + 7H+ + 6e- = HSe- + 3H2O +# 42.514 0.0 + +#As3/As 557 +# H3AsO3 + 3H+ + 3e- = As + 3H2O +# 12.170 0.0 + +#FeHCO3+ 558 + Fe+2 + HCO3- = FeHCO3+ + log_k 2.0 + +#FeCO3 559 + Fe+2 + CO3-2 = FeCO3 + log_k 4.38 + +#MnCO3 560 + Mn+2 + CO3-2 = MnCO3 + log_k 4.9 + +#BaHCO3+ 561 + Ba+2 + HCO3- = BaHCO3+ + log_k 0.982 + delta_h 5.56 kcal + -analytical -3.0938 0.013669 0.0 0.0 0.0 + +#BaCO3 562 + Ba+2 + CO3-2 = BaCO3 + log_k 2.71 + delta_h 3.55 kcal + -analytical 0.113 0.008721 0.0 0.0 0.0 + +#SrSO4 563 + Sr+2 + SO4-2 = SrSO4 + log_k 2.29 + delta_h 2.08 kcal + +#U+4 secondary master species 565 + UO2+2 + 4H+ + 2e- = U+4 + 2H2O + log_k 9.04 + delta_h -34.43 kcal + +#U+3 secondary master species 566 + U+4 + e- = U+3 + log_k -8.796 + delta_h 24.4 kcal + +#UOH+3 567 + U+4 + H2O = UOH+3 + H+ + log_k -0.54 + delta_h 11.21 kcal + +#U(OH)2+2 568 + U+4 + 2H2O = U(OH)2+2 + 2H+ + log_k -2.27 + delta_h 17.73 kcal + +#U(OH)3+ 569 + U+4 + 3H2O = U(OH)3+ + 3H+ + log_k -4.935 + delta_h 22.645 kcal + +#U(OH)4 570 + U+4 + 4H2O = U(OH)4 + 4H+ + log_k -8.498 + delta_h 24.76 kcal + +#U6(OH)15+9 572 + 6U+4 + 15H2O = U6(OH)15+9 + 15H+ + log_k -17.2 + +#UF+3 578 + U+4 + F- = UF+3 + log_k 9.3 + delta_h -1.3 kcal + +#UF2+2 579 + U+4 + 2F- = UF2+2 + log_k 16.22 + delta_h -0.8 kcal + +#UF3+ 580 + U+4 + 3F- = UF3+ + log_k 21.6 + delta_h 0.1 kcal + +#UF4 581 + U+4 + 4F- = UF4 + log_k 25.5 + delta_h -0.87 kcal + +#UF5- 582 + U+4 + 5F- = UF5- + log_k 27.01 + delta_h 4.85 kcal + +#UF6-2 583 + U+4 + 6F- = UF6-2 + log_k 29.1 + delta_h 3.3 kcal + +#UCl+3 586 + U+4 + Cl- = UCl+3 + log_k 1.72 + delta_h -4.54 kcal + +#USO4+2 587 + U+4 + SO4-2 = USO4+2 + log_k 6.58 + delta_h 1.9 kcal + +#U(SO4)2 588 + U+4 + 2SO4-2 = U(SO4)2 + log_k 10.5 + delta_h 7.8 kcal + +#U(CO3)4-4 589 + U+4 + 4CO3-2 = U(CO3)4-4 + log_k 32.9 + +#U(CO3)5-6 590 + U+4 + 5CO3-2 = U(CO3)5-6 + log_k 34.0 + delta_h 20.0 kcal + +#UO2+ secondary master species 595 + UO2+2 + e- = UO2+ + log_k 1.49 + delta_h -3.3 kcal + +#UO2OH+ 596 + UO2+2 + H2O = UO2OH+ + H+ + log_k -5.2 + delta_h 11.015 kcal + +#(UO2)2(OH)2+2 597 + 2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ + log_k -5.62 + delta_h 10.23 kcal + +#(UO2)3(OH)5+ 598 + 3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ + log_k -15.55 + delta_h 25.075 kcal + +#UO2CO3 603 + UO2+2 + CO3-2 = UO2CO3 + log_k 9.63 + delta_h 1.2 kcal + +#UO2(CO3)2-2 604 + UO2+2 + 2CO3-2 = UO2(CO3)2-2 + log_k 17.0 + delta_h 4.42 kcal + +#UO2(CO3)3-4 605 + UO2+2 + 3CO3-2 = UO2(CO3)3-4 + log_k 21.63 + delta_h -9.13 kcal + +#UO2F+ 607 + UO2+2 + F- = UO2F+ + log_k 5.09 + delta_h 0.41 kcal + +#UO2F2 608 + UO2+2 + 2F- = UO2F2 + log_k 8.62 + delta_h 0.5 kcal + +#UO2F3- 609 + UO2+2 + 3F- = UO2F3- + log_k 10.9 + delta_h 0.56 kcal + +#UO2F4-2 610 + UO2+2 + 4F- = UO2F4-2 + log_k 11.7 + delta_h 0.07 kcal + +#UO2Cl+ 611 + UO2+2 + Cl- = UO2Cl+ + log_k 0.17 + delta_h 1.9 kcal + +#UO2SO4 612 + UO2+2 + SO4-2 = UO2SO4 + log_k 3.15 + delta_h 4.7 kcal + +#UO2(SO4)2-2 613 + UO2+2 + 2SO4-2 = UO2(SO4)2-2 + log_k 4.14 + delta_h 8.4 kcal + +#UO2HPO4 614 + UO2+2 + PO4-3 + H+ = UO2HPO4 + log_k 20.21 + delta_h -2.1 kcal + +#UO2(HPO4)2-2 615 + UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 + log_k 43.441 + delta_h -11.8 kcal + +#UO2H2PO4+ 616 + UO2+2 + PO4-3 + 2H+ = UO2H2PO4+ + log_k 22.87 + delta_h -3.7 kcal + +#UO2H2PO4)2 617 + UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 + log_k 44.38 + delta_h -16.5 kcal + +#UO2H2PO4)3- 618 + UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- + log_k 66.245 + delta_h -28.6 kcal + +#UBr+3 633 + U+4 + Br- = UBr+3 + log_k 1.5 + +#UI+3 634 + U+4 + I- = UI+3 + log_k 1.3 + +#UNO3+3 635 + U+4 + NO3- = UNO3+3 + log_k 1.47 + +#U(NO3)2+2 636 + U+4 + 2NO3- = U(NO3)2+2 + log_k 2.3 + +#UO2(OH)3- 638 + UO2+2 + 3H2O = UO2(OH)3- + 3H+ + log_k -19.2 + +#UO2(OH)4-2 639 + UO2+2 + 4H2O = UO2(OH)4-2 + 4H+ + log_k -33.0 + +#(UO2)2OH+3 640 + 2UO2+2 + H2O = (UO2)2OH+3 + H+ + log_k -2.7 + +#(UO2)3(OH)4+2 641 + 3UO2+2 + 4H2O = (UO2)3(OH)4+2 + 4H+ + log_k -11.9 + +#(UO2)3(OH)7- 642 + 3UO2+2 + 7H2O = (UO2)3(OH)7- + 7H+ + log_k -31.0 + +#(UO2)4(OH)7+ 643 + 4UO2+2 + 7H2O = (UO2)4(OH)7+ + 7H+ + log_k -21.9 + +#UO2Cl2 644 + UO2+2 + 2Cl- = UO2Cl2 + log_k -1.1 + delta_h 3.6 kcal + +#UO2Br+ 645 + UO2+2 + Br- = UO2Br+ + log_k 0.22 + +#UO2NO3+ 646 + UO2+2 + NO3- = UO2NO3+ + log_k 0.3 + +#UO2H3PO4+2 647 + UO2+2 + PO4-3 + 3H+ = UO2H3PO4+2 + log_k 22.813 + +#(UO2)3(CO3)6-6 648 + 3UO2+2 + 6CO3-2 = (UO2)3(CO3)6-6 + log_k 54.0 + +#UO2PO4- 649 + UO2+2 + PO4-3 = UO2PO4- + log_k 13.69 + +#UO2(CO3)3-5 650 +# UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5 +# log_k 8.920 + UO2+ + 3CO3-2 = UO2(CO3)3-5 + log_k 7.43 + delta_h 3.33 kcal + +PHASES + +H2O(g) + H2O = H2O + log_k 1.51 + delta_h -44.03 kJ +# Stumm and Morgan, from NBS and Robie, Hemmingway, and Fischer (1978) + +Siderite(d)(3) 9 + FeCO3 = Fe+2 + CO3-2 + log_k -10.45 + +Magnesite 10 + MgCO3 = Mg+2 + CO3-2 + log_k -8.029 + delta_h -6.169 kcal + +Dolomite(d) 11 + CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 + log_k -16.54 + delta_h -11.09 kcal + +Calcite 12 + CaCO3 = Ca+2 + CO3-2 + log_k -8.48 + delta_h -2.297 kcal + -analytical -171.9065 -0.077993 2839.319 71.595 0.0 + +Anhydrite 17 + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 + delta_h -1.71 kcal + -analytical 197.52 0.0 -8669.8 -69.835 0.0 + +Gypsum 18 + CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O + log_k -4.58 + delta_h -0.109 kcal + -analytical 68.2401 0.0 -3221.51 -25.0627 0.0 + +Brucite 19 + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + log_k 16.84 + delta_h -27.1 kcal + +Chrysotile 20 + Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O + log_k 32.2 + delta_h -46.8 kcal + -analytical 13.248 0.0 10217.1 -6.1894 0.0 + +Aragonite 21 + CaCO3 = Ca+2 + CO3-2 + log_k -8.336 + delta_h -2.589 kcal + -analytical -171.9773 -0.077993 2903.293 71.595 0.0 + +Forsterite 27 + Mg2SiO4 + 4H+ = 2Mg+2 + H4SiO4 + log_k 28.306 + delta_h -48.578 kcal + +Diopside 28 + CaMgSi2O6 + 4H+ + 2H2O = Ca+2 + Mg+2 + 2H4SiO4 + log_k 19.894 + delta_h -32.348 kcal + +Clinoenstatite 29 + MgSiO3 + 2H+ + H2O = Mg+2 + H4SiO4 + log_k 11.342 + delta_h -20.049 kcal + +Tremolite 31 + Ca2Mg5Si8O22(OH)2+14H+ +8H2O = 2Ca+2 +5Mg+2 +8H4SiO4 + log_k 56.574 + delta_h -96.853 kcal + +Sepiolite 36 + Mg2Si3O7.5OH:3H2O+0.5H2O+4H+ = 2Mg+2 +3H4SiO4 + log_k 15.76 + delta_h -10.7 kcal + +Talc 37 + Mg3Si4O10(OH)2+4H2O+6H+=3Mg+2 +4H4SiO4 + log_k 21.399 + delta_h -46.352 kcal + +Hydromagnesite 38 + Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O + log_k -8.762 + delta_h -52.244 kcal + +Adularia 39 + KAlSi3O8 + 8H2O = K+ + Al(OH)4- + 3H4SiO4 + log_k -20.573 + delta_h 30.82 kcal + +Albite 40 + NaAlSi3O8 + 8H2O = Na+ + Al(OH)4- + 3H4SiO4 + log_k -18.002 + delta_h 25.896 kcal + +Anorthite 41 + CaAl2Si2O8 + 8H2O = Ca+2 + 2Al(OH)4- + 2H4SiO4 + log_k -19.714 + delta_h 11.58 kcal + +Analcime 42 + NaAlSi2O6:H2O + 5H2O = Na+ + Al(OH)4- + 2H4SiO4 + log_k -12.701 + delta_h 18.206 kcal + +Kmica 43 + KAl3Si3O10(OH)2+10H+=K+ +3Al+3 +3H4SiO4 + log_k 12.703 + delta_h -59.376 kcal + +Phlogopite 44 + KMg3AlSi3O10(OH)2 + 10H+ = K+ + 3Mg+2 + Al+3 + 3H4SiO4 + log_k 43.3 + delta_h -42.30 kcal + +Illite 45 + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ +0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ + log_k -40.267 + delta_h 54.684 kcal + +Kaolinite 46 + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O + log_k 7.435 + delta_h -35.3 kcal + +Halloysite 47 + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O + log_k 12.498 + delta_h -39.920 kcal + +Beidellite 48 + (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12H2O = 0.11Na+ + 0.11K+ + 0.055Mg+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+ + log_k -45.272 + delta_h 60.355 kcal + +Chlorite14A 49 + Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O + log_k 68.38 + delta_h -151.494 kcal + +Alunite 50 + KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O + log_k -1.4 + delta_h -50.25 kcal + +Gibbsite 51 + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 8.11 + delta_h -22.8 kcal + +Boehmite 52 + AlOOH + 3H+ = Al+3 + 2H2O + log_k 8.584 + delta_h -28.181 kcal + +Pyrophyllite 53 + Al2Si4O10(OH)2 + 12H2O = 2Al(OH)4- + 4H4SiO4 + 2H+ + log_k -48.314 + +Phillipsite 54 + Na0.5K0.5AlSi3O8:H2O + 7H2O = 0.5Na+ +0.5K+ + Al(OH)4- + 3H4SiO4 + log_k -19.874 + +Nahcolite 58 + NaHCO3 = Na+ + HCO3- + log_k -0.548 + delta_h 3.720 kcal + +Trona 59 + NaHCO3:Na2CO3:2H2O = 2H2O + 3Na+ + CO3-2 + HCO3- + log_k -0.795 + delta_h -18.0 kcal + +Natron 60 + Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O + log_k -1.311 + delta_h 15.745 kcal + +Thermonatrite 61 + Na2CO3:H2O = 2Na+ + CO3-2 + H2O + log_k 0.125 + delta_h -2.802 kcal + +Fluorite 62 + CaF2 = Ca+2 + 2F- + log_k -10.6 + delta_h 4.69 kcal + -analytical 66.348 0.0 -4298.2 -25.271 0.0 + +Montmorillonite-Ca 63 + Ca0.165Al2.33Si3.67O10(OH)2 + 12H2O = 0.165Ca+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+ + log_k -45.027 + delta_h 58.373 kcal + +Halite 64 + NaCl = Na+ + Cl- + log_k 1.582 + delta_h 0.918 kcal + +Thenardite 65 + Na2SO4 = 2Na+ + SO4-2 + log_k -0.179 + delta_h -0.572 kcal + +Mirabilite 66 + Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O + log_k -1.114 + delta_h 18.987 kcal + +Mackinawite 67 + FeS + H+ = Fe+2 + HS- + log_k -4.648 + +Siderite 94 + FeCO3 = Fe+2 + CO3-2 + log_k -10.89 + delta_h -2.48 kcal + +Hydroxyapatite 95 + Ca5(PO4)3OH + 4H+ = 5Ca+2 + 3HPO4-2 + H2O + log_k -3.421 + delta_h -36.155 kcal + +Fluorapatite 96 + Ca5(PO4)3F + 3H+ = 5Ca+2 + 3HPO4-2 + F- + log_k -17.6 + delta_h -20.070 kcal + +Chalcedony 97 + SiO2 + 2H2O = H4SiO4 + log_k -3.55 + delta_h 4.72 kcal + -analytical -0.09 0.0 -1032.0 0.0 0.0 + +Magadiite 98 + NaSi7O13(OH)3:3H2O + H+ + 9H2O = Na+ + 7H4SiO4 + log_k -14.3 + +Cristobalite 99 + SiO2 + 2H2O = H4SiO4 + log_k -3.587 + delta_h 5.5 kcal + +Silicagel 100 + SiO2 + 2H2O = H4SiO4 + log_k -3.018 + delta_h 4.440 kcal + +Quartz 101 + SiO2 + 2H2O = H4SiO4 + log_k -3.98 + delta_h 5.99 kcal + -analytical 0.41 0.0 -1309.0 0.0 0.0 + +Vivianite 106 + Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O + log_k -36.0 + +Magnetite 107 + Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O + log_k 3.737 + delta_h -50.460 kcal + +Hematite 108 + Fe2O3 + 6H+ = 2Fe+3 + 3H2O + log_k -4.008 + delta_h -30.845 kcal + +Maghemite 109 + Fe2O3 + 6H+ = 2Fe+3 + 3H2O + log_k 6.386 + +Goethite 110 + FeOOH + 3H+ = Fe+3 + 2H2O + log_k -1.0 + delta_h -14.48 kcal + +Greenalite 111 + Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2 H4SiO4 + H2O + log_k 20.810 + +Fe(OH)3(a) 112 + Fe(OH)3 + 3H+ = Fe+3 + 3H2O + log_k 4.891 + +Annite 113 + KFe3AlSi3O10(OH)2 + 10H2O = K+ + 3Fe+2 + Al(OH)4- + 3H4SiO4 + 6OH- + log_k -85.645 + delta_h 62.480 kcal + +Pyrite 114 + FeS2 + 2H+ + 2e- = Fe+2 + 2HS- + log_k -18.479 + delta_h 11.3 kcal + +Montmorillonite-BelleFourche 115 + (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10H2O = 0.09H+ + 0.09Na+ + 0.09K+ + 0.29Mg+2 + 0.24Fe+3 + 1.57Al(OH)4- + 3.93H4SiO4 + log_k -34.913 + +Montmorillonite-Aberdeen 116 + (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16H2O + 0.84H+ = 0.14H+ + 0.14Na+ + 0.14K+ + 0.45Mg+2 + 0.33Fe+3 + 1.47Al(OH)4- + 3.82H4SiO4 + log_k -29.688 + +Huntite 117 + CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 + log_k -29.968 + delta_h -25.760 kcal + +Greigite 118 + Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- + log_k -45.035 + +FeS(ppt) 119 + FeS + H+ = Fe+2 + HS- + log_k -3.915 + +Chlorite7A 125 + Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 +3H4SiO4 + 6H2O + log_k 71.752 + delta_h -155.261 kcal + +Laumontite 128 + CaAl2Si4O12:4H2O + 8H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 + log_k -30.960 + delta_h 39.610 kcal + +Jarosite(ss) 133 + (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8H+ = 0.77K+ + 0.03Na+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -9.83 # WATEQ4F, Alpers and others, 1989 + + +Mn2(SO4)3 134 + Mn2(SO4)3 = 2Mn+3 + 3SO4-2 + log_k -5.711 + delta_h -39.060 kcal + +Al(OH)3(a) 140 + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 10.8 + delta_h -26.5 kcal + +Prehnite 141 + Ca2Al2Si3O10(OH)2 + 8H2O + 2H+ = 2Ca+2 + 2Al(OH)4- + 3H4SiO4 + log_k -11.695 + delta_h 10.390 kcal + +Strontianite 142 + SrCO3 = Sr+2 + CO3-2 + log_k -9.271 + delta_h -0.4 kcal + -analytical 155.0305 0.0 -7239.594 -56.58638 0.0 + +Celestite 143 + SrSO4 = Sr+2 + SO4-2 + log_k -6.63 + delta_h -1.037 kcal + -analytical -14805.9622 -2.4660924 756968.533 5436.3588 -40553604. + +Barite 144 + BaSO4 = Ba+2 + SO4-2 + log_k -9.97 + delta_h 6.35 kcal + -analytical 136.035 0.0 -7680.41 -48.595 0.0 + +Witherite 145 + BaCO3 = Ba+2 + CO3-2 + log_k -8.562 + delta_h 0.703 kcal + -analytical 607.642 0.121098 -20011.25 -236.4948 0.0 + +Strengite 146 + FePO4:2H2O = Fe+3 + PO4-3 + 2H2O + log_k -26.4 + delta_h -2.030 kcal + +Leonhardite 147 + Ca2Al4Si8O24:7H2O + 17H2O = 2Ca+2 + 4Al(OH)4- + 8H4SiO4 + log_k -69.756 + delta_h 90.070 kcal + +Nesquehonite 149 + MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O + log_k -5.621 + delta_h -5.789 kcal + +Artinite 150 + MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O + log_k 9.6 + delta_h -28.742 kcal + +Sepiolite(d) 153 + Mg2Si3O7.5OH:3H2O+0.5H2O+4H+=2Mg+2 +3H4SiO4 + log_k 18.66 + +Diaspore 154 + AlOOH + 3H+ = Al+3 + 2H2O + log_k 6.879 + delta_h -24.681 kcal + +Wairakite 155 + CaAl2Si4O12:2H2O + 10H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 + log_k -26.708 + delta_h 26.140 kcal + +Fe(OH)2.7Cl.3 181 + Fe(OH)2.7Cl0.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3 Cl- + log_k -3.040 + +MnSO4 182 + MnSO4 = Mn+2 + SO4-2 + log_k 2.669 + delta_h -15.480 kcal + +Pyrolusite 183 + MnO2 + 4H+ + 2e- = Mn+2 + 2H2O + log_k 41.38 + delta_h -65.11 kcal + +Birnessite 184 + MnO2 + 4H+ + 2e- = Mn+2 + 2H2O + log_k 43.601 + +Nsutite 185 + MnO2 + 4H+ + 2e- = Mn+2 + 2H2O + log_k 42.564 + +Bixbyite 186 + Mn2O3 + 6H+ = 2Mn+3 + 3H2O + log_k -0.611 + delta_h -15.245 kcal + +Hausmannite 187 + Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O + log_k 61.03 + delta_h -100.64 kcal + +Pyrochroite 188 + Mn(OH)2 + 2H+ = Mn+2 + 2H2O + log_k 15.2 + +Manganite 189 + MnOOH + 3H+ + e- = Mn+2 + 2H2O + log_k 25.340 + +Rhodochrosite(d) 190 + MnCO3 = Mn+2 + CO3-2 + log_k -10.390 + +MnCl2:4H2O 191 + MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O + log_k 2.710 + delta_h 17.380 kcal + +MnS(Green) 192 + MnS + H+ = Mn+2 + HS- + log_k 3.8 + delta_h -5.790 kcal + +Mn3(PO4)2 193 + Mn3(PO4)2 = 3Mn+2 + 2PO4-3 + log_k -23.827 + delta_h 2.120 kcal + +MnHPO4 194 + MnHPO4 = Mn+2 + HPO4-2 + log_k -12.947 + +Jarosite-Na 204 + NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -5.280 + delta_h -36.180 kcal + +Jarosite-K 205 + KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -9.21 + delta_h -31.28 kcal + +CuMetal 223 + Cu = Cu+ + e- + log_k -8.760 + delta_h 17.130 kcal + +Nantokite 224 + CuCl = Cu+ + Cl- + log_k -6.760 + delta_h 9.980 kcal + +CuF 225 + CuF = Cu+ + F- + log_k 7.080 + delta_h -12.370 kcal + +Cuprite 226 + Cu2O + 2H+ = 2Cu+ + H2O + log_k -1.550 + delta_h 6.245 kcal + +Chalcocite 227 + Cu2S + H+ = 2Cu+ + HS- + log_k -34.619 + delta_h 49.350 kcal + +Cu2SO4 228 + Cu2SO4 = 2Cu+ + SO4-2 + log_k -1.950 + delta_h -4.560 kcal + +CuprousFerrite 229 + CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O + log_k -8.920 + delta_h -3.8 kcal + +Melanothallite 230 + CuCl2 = Cu+2 + 2Cl- + log_k 3.730 + delta_h -12.320 kcal + +CuCO3 231 + CuCO3 = Cu+2 + CO3-2 + log_k -9.630 + +CuF2 232 + CuF2 = Cu+2 + 2F- + log_k -0.620 + delta_h -13.320 kcal + +CuF2:2H2O 233 + CuF2:2H2O = Cu+2 + 2F- + 2H2O + log_k -4.550 + delta_h -3.650 kcal + +Cu(OH)2 234 + Cu(OH)2 + 2H+ = Cu+2 + 2H2O + log_k 8.640 + delta_h -15.250 kcal + +Malachite 235 + Cu2(OH)2CO3 + 3H+ = 2Cu+2 + 2H2O + HCO3- + log_k 5.150 + delta_h -19.760 kcal + +Azurite 236 + Cu3(OH)2(CO3)2 + 4H+ = 3Cu+2 + 2H2O + 2HCO3- + log_k 3.750 + delta_h -30.870 kcal + +Atacamite 237 + Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- + log_k 7.340 + delta_h -18.690 kcal + +Cu2(OH)3NO3 238 + Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- + log_k 9.240 + delta_h -17.350 kcal + +Antlerite 239 + Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 + log_k 8.290 + +Brochantite 240 + Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 + log_k 15.340 + +Langite 241 + Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 + log_k 16.790 + delta_h -39.610 kcal + +Tenorite 242 + CuO + 2H+ = Cu+2 + H2O + log_k 7.620 + delta_h -15.240 kcal + +CuOCuSO4 243 + CuO:CuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 + log_k 11.530 + delta_h -35.575 kcal + +Cu3(PO4)2 244 + Cu3(PO4)2 = 3Cu+2 + 2PO4-3 + log_k -36.850 + +Cu3(PO4)2:3H2O 245 + Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O + log_k -35.120 + +Covellite 246 + CuS + H+ = Cu+2 + HS- + log_k -22.270 + delta_h 24.010 kcal + +CuSO4 247 + CuSO4 = Cu+2 + SO4-2 + log_k 3.010 + delta_h -18.140 kcal + +Chalcanthite 248 + CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O + log_k -2.640 + delta_h 1.440 kcal + +CupricFerrite 249 + CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O + log_k 5.880 + delta_h -38.690 kcal + +Chalcopyrite 250 + CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- + log_k -35.270 + delta_h 35.480 kcal + +ZnMetal 265 + Zn = Zn+2 + 2e- + log_k 25.757 + delta_h -36.780 kcal + +Zn(BO2)2 266 + Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 + log_k 8.290 + +ZnCl2 267 + ZnCl2 = Zn+2 + 2Cl- + log_k 7.030 + delta_h -17.480 kcal + +Smithsonite 268 + ZnCO3 = Zn+2 + CO3-2 + log_k -10.0 + delta_h -4.36 kcal + +ZnCO3:H2O 269 + ZnCO3:H2O = Zn+2 + CO3-2 + H2O + log_k -10.260 + +ZnF2 270 + ZnF2 = Zn+2 + 2F- + log_k -1.520 + delta_h -13.080 kcal + +Zn(OH)2-a 271 + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 12.450 + +Zn(OH)2-c 272 + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 12.2 + +Zn(OH)2-b 273 + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.750 + +Zn(OH)2-g 274 + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.710 + +Zn(OH)2-e 275 + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.5 + +Zn2(OH)3Cl 276 + Zn2(OH)3Cl + 3H+= 2Zn+2 + 3H2O + Cl- + log_k 15.2 + +Zn5(OH)8Cl2 277 + Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- + log_k 38.5 + +Zn2(OH)2SO4 278 + Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 + log_k 7.5 + +Zn4(OH)6SO4 279 + Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 + log_k 28.4 + +Zn(NO3)2:6H2O 280 + Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O + log_k 3.440 + delta_h 5.510 kcal + +ZnO(a) 281 + ZnO + 2H+ = Zn+2 + H2O + log_k 11.310 + +Zincite(c) 282 + ZnO + 2H+ = Zn+2 + H2O + log_k 11.140 + delta_h -21.860 kcal + +Zn3O(SO4)2 283 + ZnO:2ZnSO4 + 2H+ = 3Zn+2 + 2SO4-2 + H2O + log_k 19.020 + delta_h -62.0 kcal + +Zn3(PO4)2:4w 284 + Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O + log_k -32.040 + +ZnS(a) 285 + ZnS + H+ = Zn+2 + HS- + log_k -9.052 + delta_h 3.670 kcal + +Sphalerite 286 + ZnS + H+ = Zn+2 + HS- + log_k -11.618 + delta_h 8.25 kcal + +Wurtzite 287 + ZnS + H+ = Zn+2 + HS- + log_k -9.682 + delta_h 5.060 kcal + +ZnSiO3 288 + ZnSiO3 + 2H+ + H2O = Zn+2 + H4SiO4 + log_k 2.930 + delta_h -18.270 kcal + +Willemite 289 + Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 + log_k 15.33 + delta_h -33.37 kcal + +Zincosite 290 + ZnSO4 = Zn+2 + SO4-2 + log_k 3.010 + delta_h -19.2 kcal + +ZnSO4:H2O 291 + ZnSO4:H2O = Zn+2 + SO4-2 + H2O + log_k -0.570 + delta_h -10.640 kcal + +Bianchite 292 + ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O + log_k -1.765 + delta_h -0.160 kcal + +Goslarite 293 + ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O + log_k -1.960 + delta_h 3.3 kcal + +CdMetal 312 + Cd = Cd+2 + 2e- + log_k 13.490 + delta_h -18.0 kcal + +Cd(gamma) 313 + Cd = Cd+2 + 2e- + log_k 13.590 + delta_h -18.140 kcal + +Cd(BO2)2 314 + Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 + log_k 9.840 + +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + log_k -12.1 + delta_h -0.019 kcal + +CdCl2 316 + CdCl2 = Cd+2 + 2Cl- + log_k -0.68 + delta_h -4.47 kcal + +CdCl2:H2O 317 + CdCl2:H2O = Cd+2 + 2Cl- + H2O + log_k -1.71 + delta_h -1.82 kcal + +CdCl2:2.5H2O 318 + CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O + log_k -1.940 + delta_h 1.710 kcal + +CdF2 319 + CdF2 = Cd+2 + 2F- + log_k -2.980 + delta_h -9.720 kcal + +Cd(OH)2(a) 320 + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.730 + delta_h -20.770 kcal + +Cd(OH)2 321 + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.65 + +CdOHCl 322 + CdOHCl + H+ = Cd+2 + H2O + Cl- + log_k 3.520 + delta_h -7.407 kcal + +Cd3(OH)4SO4 323 + Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 + log_k 22.560 + +Cd3(OH)2(SO4)2 324 + Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 + log_k 6.710 + +Cd4(OH)6SO4 325 + Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 + log_k 28.4 + +Monteponite 326 + CdO + 2H+ = Cd+2 + H2O + log_k 13.770 + delta_h -24.760 kcal + +Cd3(PO4)2 327 + Cd3(PO4)2 = 3Cd+2 + 2PO4-3 + log_k -32.6 + +CdSiO3 328 + CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 + log_k 9.06 + delta_h -16.63 kcal + +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1 + delta_h -14.74 kcal + +CdSO4:H2O 330 + CdSO4:H2O = Cd+2 + SO4-2 + H2O + log_k -1.657 + delta_h -7.520 kcal + +CdSO4:2.7H2O 331 + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O + log_k -1.873 + delta_h -4.3 kcal + +Greenockite 332 + CdS + H+ = Cd+2 + HS- + log_k -15.930 + delta_h 16.360 kcal + +JarositeH 337 + (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O + log_k -5.390 + delta_h -55.150 kcal + +AlumK 338 + KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O + log_k -5.170 + delta_h 7.220 kcal + +Melanterite 339 + FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O + log_k -2.209 + delta_h 4.91 kcal + -analytical 1.447 -0.004153 0.0 0.0 -214949.0 + +Epsomite 340 + MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O + log_k -2.140 + delta_h 2.820 kcal + +PbMetal 360 + Pb = Pb+2 + 2e- + log_k 4.270 + delta_h 0.4 kcal + +Pb(BO2)2 361 + Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 + log_k 7.610 + delta_h -5.8 kcal + +Cotunnite 362 + PbCl2 = Pb+2 + 2Cl- + log_k -4.770 + delta_h 5.6 kcal + +Matlockite 363 + PbClF = Pb+2 + Cl- + F- + log_k -9.430 + delta_h 7.950 kcal + +Phosgenite 364 + PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 + log_k -19.810 + +Cerrusite 365 + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 + delta_h 4.86 kcal + +PbF2 366 + PbF2 = Pb+2 + 2F- + log_k -7.440 + delta_h -0.7 kcal + +Massicot 367 + PbO + 2H+ = Pb+2 + H2O + log_k 12.910 + delta_h -16.780 kcal + +Litharge 368 + PbO + 2H+ = Pb+2 + H2O + log_k 12.720 + delta_h -16.380 kcal + +PbO:0.3H2O 369 + PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O + log_k 12.980 + +Pb2OCO3 370 + PbO:PbCO3 + 2H+ = 2Pb+2 + CO3-2 + H2O + log_k -0.5 + delta_h -11.460 kcal + +Larnakite 371 + PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O + log_k -0.280 + delta_h -6.440 kcal + +Pb3O2SO4 372 + PbSO4:2PbO + 4H+ = 3Pb+2 + SO4-2 + 2H2O + log_k 10.4 + delta_h -20.750 kcal + +Pb4O3SO4 373 + PbSO4:3PbO + 6H+ = 4Pb+2 + SO4-2 + 3H2O + log_k 22.1 + delta_h -35.070 kcal + +PbHPO4 374 + PbHPO4 = Pb+2 + HPO4-2 + log_k -11.460 + delta_h 7.040 kcal + +Pb3(PO4)2 375 + Pb3(PO4)2 + 2H+ = 3Pb+2 + 2HPO4-2 + log_k -19.670 + delta_h -1.670 kcal + +Clpyromorphite 376 + Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- + log_k -84.430 + +Hxypyromorphite 377 + Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O + log_k -62.790 + +Pb3O2CO3 378 + PbCO3:2PbO + 4H+ = 3Pb+2 + CO3-2 + 2H2O + log_k 11.020 + delta_h -26.430 kcal + +Plumbogummite 379 + PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O + log_k -32.790 + +Hinsdalite 380 + PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O + log_k -2.5 + +Tsumebite 381 + Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O + log_k -9.790 + +PbSiO3 382 + PbSiO3 + H2O + 2H+ = Pb+2 + H4SiO4 + log_k 7.320 + delta_h -9.260 kcal + +Pb2SiO4 383 + Pb2SiO4 + 4H+ = 2Pb+2 + H4SiO4 + log_k 19.760 + delta_h -26.0 kcal + +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 + delta_h 2.15 kcal + +Galena 385 + PbS + H+ = Pb+2 + HS- + log_k -12.780 + delta_h 19.4 kcal + +Plattnerite 386 + PbO2 + 4H+ + 2e- = Pb+2 + 2H2O + log_k 49.3 + delta_h -70.730 kcal + +Pb2O3 387 + Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O + log_k 61.040 + +Minium 388 + Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O + log_k 73.690 + delta_h -102.760 kcal + +Pb(OH)2 389 + Pb(OH)2 + 2H+ = Pb+2 + 2H2O + log_k 8.15 + delta_h -13.99 kcal + +Laurionite 390 + PbOHCl + H+ = Pb+2 + Cl- + H2O + log_k 0.623 + +Pb2(OH)3Cl 391 + Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- + log_k 8.793 + +Hydrocerrusite 392 + Pb(OH)2:2PbCO3 + 2H+ = 3Pb+2 + 2CO3-2 + 2H2O + log_k -17.460 + +Pb2O(OH)2 393 + PbO:Pb(OH)2 + 4H+ = 2Pb+2 + 3H2O + log_k 26.2 + +Pb4(OH)6SO4 394 + Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O + log_k 21.1 + +SiO2(a) 395 + SiO2 + 2H2O = H4SiO4 + log_k -2.71 + delta_h 3.34 kcal + -analytical -0.26 0.0 -731.0 0.0 0.0 + +FCO3Apatite 396 + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- + log_k -114.4 + delta_h 39.390 kcal + +BaF2 398 + BaF2 = Ba+2 + 2F- + log_k -5.760 + delta_h 1.0 kcal + +SrF2 399 + SrF2 = Sr+2 + 2F- + log_k -8.540 + delta_h 1.250 kcal + +Dolomite 401 + CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 + log_k -17.09 + delta_h -9.436 kcal + +Sulfur 402 + S + 2e- = S-2 + log_k -15.026 + delta_h 7.9 kcal + +NiCO3 410 + NiCO3 = Ni+2 + CO3-2 + log_k -6.840 + delta_h -9.940 kcal + +Ni(OH)2 411 + Ni(OH)2 + 2H+ = Ni+2 + 2H2O + log_k 10.8 + delta_h 30.450 kcal + +Ni4(OH)6SO4 412 + Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O + log_k 32.0 + +Bunsenite 413 + NiO + 2H+ = Ni+2 + H2O + log_k 12.450 + delta_h -23.920 kcal + +Ni3(PO4)2 414 + Ni3(PO4)2 = 3Ni+2 + 2PO4-3 + log_k -31.3 + +Millerite 415 + NiS + H+ = Ni+2 + HS- + log_k -8.042 + delta_h 2.5 kcal + +Retgersite 416 + NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O + log_k -2.040 + delta_h 1.1 kcal + +Morenosite 417 + NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O + log_k -2.360 + delta_h 2.940 kcal + +Ni2SiO4 418 + Ni2SiO4 + 4H+ = 2Ni+2 + H4SiO4 + log_k 14.540 + delta_h -33.360 kcal + +Fe3(OH)8 419 + Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O + log_k 20.222 + +Dioptase 420 + CuSiO3:H2O + 2H+ = Cu+2 + H4SiO4 + log_k 6.5 + delta_h -8.960 kcal + +AgMetal 437 + Ag = Ag+ + e- + log_k -13.510 + delta_h 25.234 kcal + +Bromyrite 438 + AgBr = Ag+ + Br- + log_k -12.270 + delta_h 20.170 kcal + +Cerargyrite 439 + AgCl = Ag+ + Cl- + log_k -9.750 + delta_h 15.652 kcal + +Ag2CO3 440 + Ag2CO3 = 2Ag+ + CO3-2 + log_k -11.070 + delta_h 9.530 kcal + +AgF:4H2O 441 + AgF:4H2O = Ag+ + F- + 4H2O + log_k 0.550 + delta_h 4.270 kcal + +Iodyrite 442 + AgI = Ag+ + I- + log_k -16.070 + delta_h 26.820 kcal + +Ag2O 443 + Ag2O + 2H+ = 2Ag+ + H2O + log_k 12.580 + delta_h -10.430 kcal + +Ag3PO4 444 + Ag3PO4 = 3Ag+ + PO4-3 + log_k -17.550 + +Acanthite 445 + Ag2S + H+ = 2Ag+ + HS- + log_k -36.050 + delta_h 53.3 kcal + +Ag2SO4 446 + Ag2SO4 = 2Ag+ + SO4-2 + log_k -4.920 + delta_h 4.250 kcal + +CuBr 459 + CuBr = Cu+ + Br- + log_k -8.210 + delta_h 13.080 kcal + +CuI 460 + CuI = Cu+ + I- + log_k -11.890 + delta_h 20.140 kcal + +ZnBr2:2H2O 461 + ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O + log_k 5.210 + delta_h -7.510 kcal + +ZnI2 462 + ZnI2 = Zn+2 + 2I- + log_k 7.230 + delta_h -13.440 kcal + +CdBr2:4H2O 463 + CdBr2:4H2O = Cd+2 + 2Br- + 4H2O + log_k -2.420 + delta_h 7.230 kcal + +CdI2 464 + CdI2 = Cd+2 + 2I- + log_k -3.610 + delta_h 4.080 kcal + +PbBr2 465 + PbBr2 = Pb+2 + 2Br- + log_k -5.180 + delta_h 8.1 kcal + +PbBrF 466 + PbBrF = Pb+2 + Br- + F- + log_k -8.490 + +PbI2 467 + PbI2 = Pb+2 + 2I- + log_k -8.070 + delta_h 15.160 kcal + +Jurbanite 471 + AlOHSO4 + H+ = Al+3 + SO4-2 + H2O + log_k -3.230 + +Basaluminite 472 + Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O + log_k 22.7 + +As_native 557 + As + 3H2O = H3AsO3 + 3H+ + 3e- + log_k -12.532 + delta_h 115.131 kJ + +As2O5(cr) 488 + As2O5 + 3H2O = 2H3AsO4 + log_k 8.228 + delta_h -31.619 kJ + +AlAsO4:2H2O 489 + AlAsO4:2H2O = Al+3 + AsO4-3 + 2H2O + log_k -15.837 + +Ca3(AsO4)2:4w 490 + Ca3(AsO4)2:4H2O = 3Ca+2 + 2AsO4-3 + 4H2O + log_k -18.905 + +Cu3(AsO4)2:6w 491 + Cu3(AsO4)2:6H2O = 3Cu+2 + 2AsO4-3 + 6H2O + log_k -35.123 + +Scorodite 492 + FeAsO4:2H2O = Fe+3 + AsO4-3 + 2H2O + log_k -20.249 + +Mn3(AsO4)2:8H2O 493 + Mn3(AsO4)2:8H2O = 3Mn+2 + 2AsO4-3 + 8H2O + log_k -28.707 + +Ni3(AsO4)2:8H2O 494 + Ni3(AsO4)2:8H2O = 3Ni+2 + 2AsO4-3 + 8H2O + log_k -25.511 + +Pb3(AsO4)2 495 + Pb3(AsO4)2 = 3Pb+2 + 2AsO4-3 + log_k -35.403 + +Zn3(AsO4)2:2.5w 496 + Zn3(AsO4)2:2.5H2O = 3Zn+2 + 2AsO4-3 + 2.5H2O + log_k -27.546 + +Arsenolite 497 +# As4O6 + 6H2O = 4H3AsO3 +# log_k -2.801 +# delta_h 14.330 kcal + As2O3 + 3H2O = 2H3AsO3 + log_k -1.38 + delta_h 30.041 kJ + +Claudetite 498 +# As4O6 + 6H2O = 4H3AsO3 +# log_k -3.065 +# delta_h 13.290 kcal + As2O3 + 3H2O = 2H3AsO3 + log_k -1.34 + delta_h 28.443 kJ + +AsI3 499 + AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ + log_k 4.155 + delta_h 1.875 kcal + +Orpiment 500 + As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ +# log_k -60.971 +# delta_h 82.890 kcal + log_k -46.3 + delta_h 263.1 kJ + +As2S3(am) 132 + As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ + log_k -44.9 + delta_h 244.2 kJ + +Realgar 501 + AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- +# log_k -19.747 +# delta_h 30.545 kcal + log_k -19.944 + delta_h 129.2625 kJ + +BlaubleiI 533 + Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- + log_k -24.162 + +BlaubleiII 534 + Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- + log_k -27.279 + +Anilite 535 + Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- + log_k -31.878 + delta_h 43.535 kcal + +Djurleite 536 + Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- + log_k -33.920 + delta_h 47.881 kcal + +Portlandite 539 + Ca(OH)2 + 2H+ = Ca+2 + 2H2O + log_k 22.8 + delta_h -31.0 kcal + +Ba3(AsO4)2 541 + Ba3(AsO4)2 = 3Ba+2 + 2AsO4-3 + log_k -50.110 + delta_h 9.5 kcal + +Se(s) 550 + Se + H+ + 2e- = HSe- + log_k -17.322 + +#SemetalSe4 551 +# Se + 3H2O = SeO3-2 + 6H+ + 4e- +# log_k -59.836 + +FeSe2 552 + FeSe2 + 2H+ + 2e- = Fe+2 + 2HSe- + log_k -18.580 + +SeO2 553 + SeO2 + H2O = SeO3-2 + 2H+ + log_k -8.380 + +CaSeO3 554 + CaSeO3 = Ca+2 + SeO3-2 + log_k -5.6 + +BaSeO3 555 + BaSeO3 = Ba+2 + SeO3-2 + log_k -6.390 + +Fe2(SeO3)3 556 + Fe2(SeO3)3 = 2Fe+3 + 3SeO3-2 + log_k -35.430 + +Rhodochrosite 564 + MnCO3 = Mn+2 + CO3-2 + log_k -11.13 + delta_h -1.43 kcal + +Na4UO2(CO3)3 571 + Na4UO2(CO3)3 = 4Na+ + UO2+2 + 3CO3-2 + log_k -16.290 + +Uraninite(c) 573 + UO2 + 4H+ = U+4 + 2H2O + log_k -4.8 + delta_h -18.610 kcal + +UO2(a) 574 + UO2 + 4H+ = U+4 + 2H2O + log_k 0.1 + +U4O9(c) 575 + U4O9 + 18H+ + 2e- = 4U+4 + 9H2O + log_k -3.384 + delta_h -101.235 kcal + +U3O8(c) 576 + U3O8 + 16H+ + 4e- = 3U+4 + 8H2O + log_k 20.530 + delta_h -116.0 kcal + +Coffinite 577 + USiO4 + 4H+ = U+4 + H4SiO4 + log_k -7.670 + delta_h -11.6 kcal + +UF4(c) 584 + UF4 = U+4 + 4F- + log_k -18.606 + delta_h -18.9 kcal + +UF4:2.5H2O 585 + UF4:2.5H2O = U+4 + 4F- + 2.5H2O + log_k -27.570 + delta_h -0.588 kcal + +U(OH)2SO4 591 + U(OH)2SO4 + 2H+ = U+4 + SO4-2 + 2H2O + log_k -3.2 + +UO2HPO4:4H2O 592 + UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4H2O + log_k -11.850 + +U(HPO4)2:4H2O 593 + U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O + log_k -55.3 + delta_h 3.840 kcal + +Ningyoite 594 + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O + log_k -53.906 + delta_h -2.270 kcal + +UO3(gamma) 599 + UO3 + 2H+ = UO2+2 + H2O + log_k 7.719 + delta_h -19.315 kcal + +Gummite 600 + UO3 + 2H+ = UO2+2 + H2O + log_k 10.403 + delta_h -23.015 kcal + +B-UO2(OH)2 601 + UO2(OH)2 + 2H+ = UO2+2 + 2H2O + log_k 5.544 + delta_h -13.730 kcal + +Schoepite 602 + UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O + log_k 5.404 + delta_h -12.045 kcal + +Rutherfordine 606 + UO2CO3 = UO2+2 + CO3-2 + log_k -14.450 + delta_h -1.440 kcal + +(UO2)3(PO4)2:4w 619 + (UO2)3(PO4)2:4H2O = 3UO2+2 + 2PO4-3 + 4H2O + log_k -37.4 + delta_h 41.5 kcal + +H-Autunite 620 + H2(UO2)2(PO4)2 = 2H+ + 2UO2+2 + 2PO4-3 + log_k -47.931 + delta_h -3.6 kcal + +Na-Autunite 621 + Na2(UO2)2(PO4)2 = 2Na+ + 2UO2+2 + 2PO4-3 + log_k -47.409 + delta_h -0.460 kcal + +K-Autunite 622 + K2(UO2)2(PO4)2 = 2K+ + 2UO2+2 + 2PO4-3 + log_k -48.244 + delta_h 5.860 kcal + +Uramphite 623 + (NH4)2(UO2)2(PO4)2 = 2NH4+ + 2UO2+2 + 2PO4-3 + log_k -51.749 + delta_h 9.7 kcal + +Saleeite 624 + Mg(UO2)2(PO4)2 = Mg+2 + 2UO2+2 + 2PO4-3 + log_k -43.646 + delta_h -20.180 kcal + +Autunite 625 + Ca(UO2)2(PO4)2 = Ca+2 + 2UO2+2 + 2PO4-3 + log_k -43.927 + delta_h -14.340 kcal + +Sr-Autunite 626 + Sr(UO2)2(PO4)2 = Sr+2 + 2UO2+2 + 2PO4-3 + log_k -44.457 + delta_h -13.050 kcal + +Uranocircite 627 + Ba(UO2)2(PO4)2 = Ba+2 + 2UO2+2 + 2PO4-3 + log_k -44.631 + delta_h -10.1 kcal + +Bassetite 628 + Fe(UO2)2(PO4)2 = Fe+2 + 2UO2+2 + 2PO4-3 + log_k -44.485 + delta_h -19.9 kcal + +Torbernite 629 + Cu(UO2)2(PO4)2 = Cu+2 + 2UO2+2 + 2PO4-3 + log_k -45.279 + delta_h -15.9 kcal + +Przhevalskite 630 + Pb(UO2)2(PO4)2 = Pb+2 + 2UO2+2 + 2PO4-3 + log_k -44.365 + delta_h -11.0 kcal + +Uranophane 632 + Ca(UO2)2(SiO3OH)2 + 6H+ = Ca+2 + 2UO2+2 + 2H4SiO4 + log_k 17.489 + +CO2(g) + CO2 = CO2 + log_k -1.468 + delta_h -4.776 kcal + -analytical 108.3865 0.01985076 -6919.53 -40.45154 669365.0 + +O2(g) + O2 = O2 +# log_k -2.960 +# delta_h -1.844 kcal + # log K from llnl.dat Aug 23, 2005 + log_k -2.8983 + -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 + +H2(g) + H2 = H2 + log_k -3.150 + delta_h -1.759 kcal + +N2(g) + N2 = N2 + log_k -3.260 + delta_h -1.358 kcal + +H2S(g) + H2S = H2S + log_k -0.997 + delta_h -4.570 kcal + +CH4(g) + CH4 = CH4 + log_k -2.860 + delta_h -3.373 kcal + +NH3(g) + NH3 = NH3 + log_k 1.770 + delta_h -8.170 kcal + +EXCHANGE_MASTER_SPECIES + X X- + +EXCHANGE_SPECIES + X- = X- + log_k 0.0 + + Na+ + X- = NaX + log_k 0.0 + + K+ + X- = KX + log_k 0.7 + + Li+ + X- = LiX + log_k -0.08 + + H+ + X- = HX + log_k 1.0 + + NH4+ + X- = NH4X + log_k 0.6 + + Ca+2 + 2X- = CaX2 + log_k 0.8 + + Mg+2 + 2X- = MgX2 + log_k 0.6 + + Sr+2 + 2X- = SrX2 + log_k 0.91 + + Ba+2 + 2X- = BaX2 + log_k 0.91 + + Mn+2 + 2X- = MnX2 + log_k 0.52 + + Fe+2 + 2X- = FeX2 + log_k 0.44 + + Cu+2 + 2X- = CuX2 + log_k 0.6 + + Zn+2 + 2X- = ZnX2 + log_k 0.8 + + Cd+2 + 2X- = CdX2 + log_k 0.8 + + Pb+2 + 2X- = PbX2 + log_k 1.05 + + Al+3 + 3X- = AlX3 + log_k 0.67 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + log_k 0.0 + + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + log_k 0.0 + + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 # = -pKa2,int + +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + log_k -17.60 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Silver + Hfo_sOH + Ag+ = Hfo_sOAg + H+ + log_k -1.72 + + Hfo_wOH + Ag+ = Hfo_wOAg + H+ + log_k -5.3 # table 10.5 +# Nickel + Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ + log_k 0.37 + + Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ + log_k -2.5 # table 10.5 +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + log_k -4.6 + +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + log_k -3.5 # table 10.5 + +# Uranyl + Hfo_sOH + UO2+2 = Hfo_sOUO2+ + H+ + log_k 5.2 # table 10.5 + + Hfo_wOH + UO2+2 = Hfo_wOUO2+ + H+ + log_k 2.8 # table 10.5 + +# Iron +# Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ +# log_k 0.7 # LFER using table 10.5 + +# Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ +# log_k -2.5 # LFER using table 10.5 + + +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + log_k -11.55 + +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + log_k 31.29 + + Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + log_k 17.72 +# Arsenate + Hfo_wOH + AsO4-3 + 3H+ = Hfo_wH2AsO4 + H2O + log_k 29.31 + + Hfo_wOH + AsO4-3 + 2H+ = Hfo_wHAsO4- + H2O + log_k 23.51 + + Hfo_wOH + AsO4-3 = Hfo_wOHAsO4-3 + log_k 10.58 +# +# Anions from table 10.7 +# +# Arsenite + Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O + log_k 5.41 +# Borate + Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + log_k 0.79 +# Selenate + Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O + log_k 7.73 + + Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2 + log_k 0.80 +# Selenite + Hfo_wOH + SeO3-2 + H+ = Hfo_wSeO3- + H2O + log_k 12.69 + + Hfo_wOH + SeO3-2 = Hfo_wOHSeO3-2 + log_k 5.17 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for HFO +# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L +# +# Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O +# log_k 12.56 +# +# Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O +# log_k 20.62 + +RATES + +########### +#K-feldspar +########### +# +# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# chemical weathering: Lund University Press, Lund, 246 p. +# +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.16 # 10% K-fsp, 0.1 mm cubes +# -m 1.94 +# -parms 1.36e4 0.1 + +K-feldspar + -start + 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s + 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) + 3 rem parm(2) = corrects for field rate relative to lab rate + 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3134 * dif_temp + 30 pk_w = 15.3 + 1838 * dif_temp + 40 pk_OH = 14.2 + 3134 * dif_temp + 50 pk_CO2 = 14.6 + 1677 * dif_temp + #60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 + 80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time + 81 rem decrease rate on precipitation + 90 if SR("K-feldspar") > 1 then moles = moles * 0.1 + 100 save moles + -end + +########### +#Albite +########### +# +# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# chemical weathering: Lund University Press, Lund, 246 p. +# +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.43 # 2% Albite, 0.1 mm cubes +# -parms 2.72e3 0.1 + +Albite + -start + 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s + 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) + 3 rem parm(2) = corrects for field rate relative to lab rate + 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3359 * dif_temp + 30 pk_w = 14.8 + 2648 * dif_temp + 40 pk_OH = 13.7 + 3359 * dif_temp + #41 rem ^12.9 in Sverdrup, but larger than for oligoclase... + 50 pk_CO2 = 14.0 + 1677 * dif_temp + #60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 + 80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time + 81 rem decrease rate on precipitation + 90 if SR("Albite") > 1 then moles = moles * 0.1 + 100 save moles + -end + +######## +#Calcite +######## +# +# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, +# American Journal of Science, v. 278, p. 179-216. +# +# Example of KINETICS data block for calcite rate: +# +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 5.0 0.6 +Calcite + -start + 1 REM Modified from Plummer and others, 1978 + 2 REM M = current moles of calcite + 3 REM M0 = initial moles of calcite + 4 REM parm(1) = Area/Volume, cm^2/L (or cm^2 per cell) + 5 REM parm(2) = exponent for M/M0 for surface area correction + 10 REM rate = 0 if no calcite and undersaturated + 20 si_cc = SI("Calcite") + 30 if (M <= 0 and si_cc < 0) then goto 300 + 40 k1 = 10^(0.198 - 444.0 / TK ) + 50 k2 = 10^(2.84 - 2177.0 / TK ) + 60 if TC <= 25 then k3 = 10^(-5.86 - 317.0 / TK ) + 70 if TC > 25 then k3 = 10^(-1.1 - 1737.0 / TK ) + 80 REM surface area calculation + 90 t = 1 + 100 if M0 > 0 then t = M/M0 + 110 if t = 0 then t = 1 + 120 area = PARM(1) * (t)^PARM(2) + 130 rf = k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O") + 140 REM 1e-3 converts mmol to mol + 150 rate = area * 1e-3 * rf * (1 - 10^(2/3*si_cc)) + 160 moles = rate * TIME + 170 REM do not dissolve more calcite than present + 180 if (moles > M) then moles = M + 190 if (moles >= 0) then goto 300 + 200 REM do not precipitate more Ca or C(4) than present + 210 temp = TOT("Ca") + 220 mc = TOT("C(4)") + 230 if mc < temp then temp = mc + 240 if -moles > temp then moles = -temp + 300 SAVE moles + -end + +####### +#Pyrite +####### +# +# Williamson, M.A. and Rimstidt, J.D., 1994, +# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454. +# +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 2.0 0.67 .5 -0.11 +Pyrite + -start + 1 rem Williamson and Rimstidt, 1994 + 2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) + 3 rem parm(3) = exp for O2 parm(4) = exp for H+ + + 10 if (m <= 0) then goto 200 + 20 if (si("Pyrite") >= 0) then goto 200 + 25 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) + 30 moles = 10^rate * time + 40 if (moles > m) then moles = m + 200 save moles + -end + +########## +#Organic_C +########## +# +# Example of KINETICS data block for Organic_C rate: +# KINETICS 1 +# Organic_C +# -tol 1e-8 +# # m in mol/kgw +# -m0 5e-3 +# -m 5e-3 +Organic_C + -start + 1 rem Additive Monod kinetics + 2 rem Electron acceptors: O2, NO3, and SO4 + + 10 if (m <= 0) then goto 200 + 20 mO2 = mol("O2") + 30 mNO3 = tot("N(5)") + 40 mSO4 = tot("S(6)") + 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) + 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) + 70 moles = rate * m * (m/m0) * time + 80 if (moles > m) then moles = m + 200 save moles + -end + +########### +#Pyrolusite +########### +# +# Postma, D. and Appelo, C.A.J., 2000, GCA 64, in press +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +Pyrolusite + -start + 5 if (m <= 0.0) then goto 200 + 7 sr_pl = sr("Pyrolusite") + 9 if abs(1 - sr_pl) < 0.1 then goto 200 + 10 if (sr_pl > 1.0) then goto 100 + #20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells) + #22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5 + 30 Fe_t = tot("Fe(2)") + 32 if Fe_t < 1.e-8 then goto 200 + 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) + 50 if moles > Fe_t / 2 then moles = Fe_t / 2 + 70 if moles > m then moles = m + 90 goto 200 + 100 Mn_t = tot("Mn") + 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time + 120 if moles <= -Mn_t then moles = -Mn_t + 200 save moles + -end +END