# File 1 = C:\GitPrograms\phreeqc3-1\database\llnl.dat, 17/05/2024 14:23, 19306 lines, 776949 bytes, md5=efbcb7244fbe9063e0020cf5d1e00458 # Created 17 May 2024 14:30:38 # c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "llnl.dat" # $Id: llnl.dat 12758 2017-08-01 22:09:36Z 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 0.01 25 60 100 150 200 250 300 #debye huckel a (adh) -dh_a 0.4939 0.5114 0.5465 0.5995 0.6855 0.7994 0.9593 1.218 #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 0.041 0.0438 0.046 0.047 0.047 0.034 0 #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-3 -2.7655e+4 -1.4506e+1 199838.45 # Range: 0-300 SOLUTION_MASTER_SPECIES #element species alk gfw_formula element_gfw Acetate HAcetate 0 Acetate 59 Ag Ag+ 0 Ag 107.8682 Ag(1) Ag+ 0 Ag Ag(2) Ag+2 0 Ag Al Al+3 0 Al 26.9815 Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 Am Am+3 0 Am 243 Am(+2) Am+2 0 Am Am(+3) Am+3 0 Am Am(+4) Am+4 0 Am Am(+5) AmO2+ 0 Am Am(+6) AmO2+2 0 Am Ar Ar 0 Ar 39.948 As H2AsO4- 0 As 74.9216 As(-3) AsH3 0 As As(+3) H2AsO3- 0 As As(+5) H2AsO4- 0 As Au Au+ 0 Au 196.9665 Au(+1) Au+ 0 Au Au(+3) Au+3 0 Au #B H3BO3 0.0 B 10.811 B B(OH)3 0 B 10.811 B(3) B(OH)3 0 B B(-5) BH4- 0 B Ba Ba+2 0 Ba 137.327 Be Be+2 0 Be 9.0122 Br Br- 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 CH4 C(-3) C2H6 0 C2H6 C(-2) C2H4 0 C2H4 C HCO3- 1 HCO3 12.011 C(+2) CO 0 C C(+4) HCO3- 1 HCO3 Ca Ca+2 0 Ca 40.078 Cyanide Cyanide- 1 CN 26 Cd Cd+2 0 Cd 112.411 Ce Ce+3 0 Ce 140.115 Ce(+2) Ce+2 0 Ce Ce(+3) Ce+3 0 Ce Ce(+4) Ce+4 0 Ce Cl Cl- 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 Co 58.9332 Co(+2) Co+2 0 Co Co(+3) Co+3 0 Co Cr CrO4-2 0 CrO4-2 51.9961 Cr(+2) Cr+2 0 Cr Cr(+3) Cr+3 0 Cr Cr(+5) CrO4-3 0 Cr Cr(+6) CrO4-2 0 Cr Cs Cs+ 0 Cs 132.9054 Cu Cu+2 0 Cu 63.546 Cu(+1) Cu+1 0 Cu Cu(+2) Cu+2 0 Cu Dy Dy+3 0 Dy 162.5 Dy(+2) Dy+2 0 Dy Dy(+3) Dy+3 0 Dy E e- 1 0 0 Er Er+3 0 Er 167.26 Er(+2) Er+2 0 Er Er(+3) Er+3 0 Er Ethylene Ethylene 0 Ethylene 28.0536 Eu Eu+3 0 Eu 151.965 Eu(+2) Eu+2 0 Eu Eu(+3) Eu+3 0 Eu F F- 0 F 18.9984 Fe Fe+2 0 Fe 55.847 Fe(+2) Fe+2 0 Fe Fe(+3) Fe+3 -2 Fe Ga Ga+3 0 Ga 69.723 Gd Gd+3 0 Gd 157.25 Gd(+2) Gd+2 0 Gd Gd(+3) Gd+3 0 Gd H H+ -1 H 1.0079 H(0) H2 0 H H(+1) H+ -1 0 He He 0 He 4.0026 He(0) He 0 He Hf Hf+4 0 Hf 178.49 Hg Hg+2 0 Hg 200.59 Hg(+1) Hg2+2 0 Hg Hg(+2) Hg+2 0 Hg Ho Ho+3 0 Ho 164.9303 Ho(+2) Ho+2 0 Ho Ho(+3) Ho+3 0 Ho I I- 0 I 126.9045 I(-03) I3- 0 I I(-1) I- 0 I I(+1) IO- 0 I I(+5) IO3- 0 I I(+7) IO4- 0 I In In+3 0 In 114.82 K K+ 0 K 39.0983 Kr Kr 0 Kr 83.8 Kr(0) Kr 0 Kr La La+3 0 La 138.9055 La(2) La+2 0 La La(3) La+3 0 La Li Li+ 0 Li 6.941 Lu Lu+3 0 Lu 174.967 Mg Mg+2 0 Mg 24.305 Mn Mn+2 0 Mn 54.938 Mn(+2) Mn+2 0 Mn Mn(+3) Mn+3 0 Mn Mn(+6) MnO4-2 0 Mn Mn(+7) MnO4- 0 Mn Mo MoO4-2 0 Mo 95.94 N NH3 1 N 14.0067 N(-3) NH3 1 N N(-03) N3- 0 N N(0) N2 0 N N(+3) NO2- 0 N N(+5) NO3- 0 N Na Na+ 0 Na 22.9898 Nd Nd+3 0 Nd 144.24 Nd(+2) Nd+2 0 Nd Nd(+3) Nd+3 0 Nd Ne Ne 0 Ne 20.1797 #Ne(0) Ne 0.0 Ne Ni Ni+2 0 Ni 58.69 Np Np+4 0 Np 237.048 Np(+3) Np+3 0 Np Np(+4) Np+4 0 Np Np(+5) NpO2+ 0 Np Np(+6) NpO2+2 0 Np O H2O 0 O 15.994 O(-2) H2O 0 0 O(0) O2 0 O O_phthalate O_phthalate-2 0 1 1 P HPO4-2 2 P 30.9738 P(-3) PH4+ 0 P P(5) HPO4-2 2 P Pb Pb+2 0 Pb 207.2 Pb(+2) Pb+2 0 Pb Pb(+4) Pb+4 0 Pb Pd Pd+2 0 Pd 106.42 Pm Pm+3 0 Pm 147 Pm(+2) Pm+2 0 Pm Pm(+3) Pm+3 0 Pm Pr Pr+3 0 Pr 140.9076 Pr(+2) Pr+2 0 Pr Pr(+3) Pr+3 0 Pr Pu Pu+4 0 Pu 244 Pu(+3) Pu+3 0 Pu Pu(+4) Pu+4 0 Pu Pu(+5) PuO2+ 0 Pu Pu(+6) PuO2+2 0 Pu Ra Ra+2 0 Ra 226.025 Rb Rb+ 0 Rb 85.4678 Re ReO4- 0 Re 186.207 Rn Rn 0 Rn 222 Ru RuO4-2 0 Ru 101.07 Ru(+2) Ru+2 0 Ru Ru(+3) Ru+3 0 Ru Ru(+4) Ru(OH)2+2 0 Ru Ru(+6) RuO4-2 0 Ru Ru(+7) RuO4- 0 Ru Ru(+8) RuO4 0 Ru S SO4-2 0 SO4 32.066 S(-2) HS- 1 S S(+2) S2O3-2 0 S S(+3) S2O4-2 0 S S(+4) SO3-2 0 S S(+5) S2O5-2 0 S S(+6) SO4-2 0 SO4 S(+7) S2O8-2 0 S S(+8) HSO5- 0 S Sb Sb(OH)3 0 Sb 121.75 Sc Sc+3 0 Sc 44.9559 Se SeO3-2 0 Se 78.96 Se(-2) HSe- 0 Se Se(+4) SeO3-2 0 Se Se(+6) SeO4-2 0 Se Si SiO2 0 SiO2 28.0855 Sm Sm+3 0 Sm 150.36 Sm(+2) Sm+2 0 Sm Sm(+3) Sm+3 0 Sm Sn Sn+2 0 Sn 118.71 Sn(+2) Sn+2 0 Sn Sn(+4) Sn+4 0 Sn Sr Sr+2 0 Sr 87.62 Tb Tb+3 0 Tb 158.9253 Tb(+2) Tb+2 0 Tb Tb(+3) Tb+3 0 Tb Tc TcO4- 0 Tc 98 Tc(+3) Tc+3 0 Tc Tc(+4) TcO+2 0 Tc Tc(+5) TcO4-3 0 Tc Tc(+6) TcO4-2 0 Tc Tc(+7) TcO4- 0 Tc Thiocyanate Thiocyanate- 0 SCN 58 Th Th+4 0 Th 232.0381 Ti Ti(OH)4 0 Ti 47.88 Tl Tl+ 0 Tl 204.3833 Tl(+1) Tl+ 0 Tl Tl(+3) Tl+3 0 Tl Tm Tm+3 0 Tm 168.9342 Tm(+2) Tm+2 0 Tm Tm(+3) Tm+3 0 Tm U UO2+2 0 U 238.0289 U(+3) U+3 0 U U(+4) U+4 0 U U(+5) UO2+ 0 U U(+6) UO2+2 0 U V VO+2 0 V 50.9415 V(+3) V+3 0 V V(+4) VO+2 0 V V(+5) VO2+ 0 V W WO4-2 0 W 183.85 Xe Xe 0 Xe 131.29 Xe(0) Xe 0 Xe Y Y+3 0 Y 88.9059 Yb Yb+3 0 Yb 173.04 Yb(+2) Yb+2 0 Yb Yb(+3) Yb+3 0 Yb Zn Zn+2 0 Zn 65.39 Zr Zr(OH)2+2 0 Zr 91.224 SOLUTION_SPECIES HAcetate = HAcetate -llnl_gamma 3 log_k 0 -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate # Enthalpy of formation: -116.1 kcal/mol Ag+ = Ag+ -llnl_gamma 2.5 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 2.5 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 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 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 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 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 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 3.5 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 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 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 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 log_k 0 -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ # Enthalpy of formation: -0 kJ/mol He = He -llnl_gamma 3 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 4.5 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 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 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 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 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 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 5.5 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 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 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 4.5 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 4.5 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 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 5.5 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 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 2.5 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 2.5 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 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 4.5 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 4.5 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 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 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 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 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 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 4.5 log_k 0 -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 # Enthalpy of formation: -260.717 kcal/mol 2 H2O = O2 + 4 H+ + 4 e- -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-3 -2.7655e+4 -1.4506e+1 199838.45 # Range: 0-300 SO4-2 + H+ = HS- + 2 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+1 3.9525e-2 -4.5443e+4 -1.1107e+1 3.1843e+5 # -Range: 0-300 .5 O2 + 2 HS- = S2-2 + H2O #2 HS- = S2-- +2 H+ + 2e- -llnl_gamma 4 log_k 33.2673 -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 # Enthalpy of formation: -0 kcal/mol -analytic 0.2173E+2 -0.12307E-2 0.10098E+5 -0.88813E+1 0.15757E+3 -mass_balance S(-2)2 # -Range: 0-300 # -add_logk Log_K_O2 0.5 2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O -llnl_gamma 4 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+2 0.65761E-1 -0.15438E+5 -0.34651E+2 -0.24092E+3 # -Range: 0-300 H+ + Ag+ + 0.25 O2 = Ag+2 + 0.5 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+1 -1.5239e-2 -4.1954e+2 1.6622e+1 -6.5328e+0 # -Range: 0-300 Am+3 + 0.5 H2O = Am+2 + H+ + 0.25 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+1 3.5993e-3 -2.0987e+4 -2.4146e+0 -3.2749e+2 # -Range: 0-300 H+ + Am+3 + 0.25 O2 = Am+4 + 0.5 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 -1.746e+1 -2.2336e-3 -3.5139e+3 2.9102e+0 -5.4826e+1 # -Range: 0-300 H2O + Am+3 + 0.5 O2 = AmO2+ + 2 H+ -llnl_gamma 4 log_k -15.384 -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ # Enthalpy of formation: -804.26 kJ/mol -analytic 1.411e+1 6.9728e-3 -4.2098e+3 -6.0936e+0 -2.1192e+5 # -Range: 0-300 Am+3 + 0.75 O2 + 0.5 H2O = AmO2+2 + 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+1 4.0278e-3 -8.4633e+3 -2.055e+1 -1.3208e+2 # -Range: 0-300 H2AsO4- + H+ = AsH3 + 2 O2 -llnl_gamma 3 log_k -155.1907 -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 # Enthalpy of formation: 10.968 kcal/mol -analytic 2.831e+2 9.6961e-2 -5.483e+4 -1.1449e+2 -9.3119e+2 # -Range: 0-200 2 H+ + Au+ + 0.5 O2 = Au+3 + H2O -llnl_gamma 5 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+1 -2.6838e-2 4.4549e+3 2.3178e+1 6.9534e+1 # -Range: 0-300 H2O + B(OH)3 = BH4- + 2 O2 + H+ -llnl_gamma 4 log_k -237.1028 -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- # Enthalpy of formation: 48.131 kJ/mol -analytic -7.493e+1 -7.2794e-3 -6.9168e+4 2.9105e+1 -1.0793e+3 # -Range: 0-300 3 Br- + 2 H+ + 0.5 O2 = Br3- + H2O -llnl_gamma 4 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+2 6.4017e-2 -3.3831e+2 -6.4596e+1 -5.3232e+0 # -Range: 0-300 Br- + 0.5 O2 = BrO- -llnl_gamma 4 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+1 1.9509e-3 -4.286e+3 -2.0799e+1 -6.6896e+1 # -Range: 0-300 1.5 O2 + 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+1 -4.7855e-3 -4.6208e+3 -1.4136e+1 -2.1385e+5 # -Range: 0-300 2 O2 + Br- = BrO4- -llnl_gamma 4 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+1 -2.3409e-3 -1.229e+4 -2.9336e+1 -1.918e+2 # -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 O2 -llnl_gamma 3 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+2 0.36584E-1 -0.40675E+5 0.93479E+1 -0.63468E+3 # -Range: 0-300 2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 -llnl_gamma 3 log_k -228.6072 -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 # Enthalpy of formation: -0 kcal/mol -analytic -0.10777E+2 0.72105E-1 -0.67489E+5 -0.13915E+2 -0.10531E+4 # -Range: 0-300 2 H+ + 2 HCO3- = C2H4 + 3 O2 -llnl_gamma 3 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+2 0.71187E-1 -0.7314E+5 0E+0 0E+0 # -Range: 0-300 HCO3- + H+ = CO + H2O + 0.5 O2 -llnl_gamma 3 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+2 4.6877e-2 -1.8062e+4 -4.0263e+1 3.8031e+5 # -Range: 0-300 Ce+3 + 0.5 H2O = Ce+2 + H+ + 0.25 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 H+ + Ce+3 + 0.25 O2 = Ce+4 + 0.5 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 Cl- + 0.5 O2 = ClO- -llnl_gamma 4 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+1 3.4812e-3 -6.0952e+3 -2.3043e+1 -9.5128e+1 # -Range: 0-300 O2 + Cl- = ClO2- -llnl_gamma 4 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+0 -6.1675e-3 -4.9726e+3 -2.0467e+0 -2.5769e+5 # -Range: 0-300 1.5 O2 + 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+1 -4.8281e-3 -4.6779e+3 -1.0772e+1 -2.0783e+5 # -Range: 0-300 2 O2 + 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 7.028e+1 -6.8927e-5 -5.569e+3 -2.6446e+1 -1.6596e+5 # -Range: 0-300 H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O -llnl_gamma 5 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+1 -1.2222e-2 -7.2117e+2 7.0306e+0 -1.1247e+1 # -Range: 0-300 4 H+ + CrO4-2 = Cr+2 + 2 H2O + 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+1 6.2884e-2 -6.9847e+3 -3.472e+1 -1.0901e+2 # -Range: 0-300 5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 -llnl_gamma 9 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+1 6.0932e-2 5.4256e+3 -3.229e+1 8.4645e+1 # -Range: 0-300 0.5 H2O + CrO4-2 = CrO4-3 + H+ + 0.25 O2 -llnl_gamma 4 log_k -19.7709 -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 # Enthalpy of formation: -0 kcal/mol Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 -llnl_gamma 4 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+1 1.3731e-2 -8.1506e+3 -1.3508e+1 -1.2719e+2 # -Range: 0-300 Dy+3 + 0.5 H2O = Dy+2 + H+ + 0.25 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 Er+3 + 0.5 H2O = Er+2 + H+ + 0.25 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 Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 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 3.03e+1 1.4126e-2 -1.2319e+4 -9.0585e+0 1.5289e+5 # -Range: 0-300 H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O -llnl_gamma 9 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+1 -1.1753e-2 4.7609e+3 5.5866e+0 7.4295e+1 # -Range: 0-300 Gd+3 + 0.5 H2O = Gd+2 + H+ + 0.25 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 H2O = H2 + 0.5 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+1 1.7172e-2 -1.8849e+4 -2.4092e+1 4.2501e+5 # -Range: 0-300 H2AsO4- = H2AsO3- + 0.5 O2 -llnl_gamma 4 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+1 1.4885e-2 -1.4218e+4 -2.6403e+1 3.3822e+5 # -Range: 0-300 SO4-2 + H+ + 0.5 O2 = HSO5- -llnl_gamma 4 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+1 3.0904e-2 -7.7494e+3 -2.442e+1 -1.2094e+2 # -Range: 0-300 SeO3-2 + H+ = HSe- + 1.5 O2 -llnl_gamma 4 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+1 4.3116e-2 -2.6949e+4 -1.9895e+1 2.5305e+5 # -Range: 0-300 2 Hg+2 + H2O = Hg2+2 + 2 H+ + 0.5 O2 -llnl_gamma 4 log_k -12.208 -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 # Enthalpy of formation: 39.87 kcal/mol -analytic 5.501e+1 1.905e-2 -4.7967e+3 -2.2952e+1 -7.4864e+1 # -Range: 0-300 Ho+3 + 0.5 H2O = Ho+2 + H+ + 0.25 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 I- + 2 H+ + 0.5 O2 = I3- + H2O -llnl_gamma 4 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+2 6.6206e-2 5.7407e+3 -6.5517e+1 8.9535e+1 # -Range: 0-300 I- + 0.5 O2 = IO- -llnl_gamma 4 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+0 -5.5671e-3 3.2484e+3 -3.9065e+0 -2.88e+5 # -Range: 0-300 1.5 O2 + I- = IO3- -llnl_gamma 4 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+1 -1.3478e-2 9.5977e+3 6.601e+0 -3.4371e+5 # -Range: 0-300 2 O2 + 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+1 -7.8107e-3 3.5803e+3 -8.5272e+0 -2.5422e+5 # -Range: 0-300 La+3 + 0.5 H2O = La+2 + H+ + 0.25 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 Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O -llnl_gamma 5 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+1 1.7458e-2 2.0757e+3 -2.2274e+1 3.2378e+1 # -Range: 0-300 2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ -llnl_gamma 4 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+1 -4.6464e-2 -1.0515e+4 1.0943e+1 -1.6408e+2 # -Range: 0-300 2 NH3 + 1.5 O2 = N2 + 3 H2O -llnl_gamma 3 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+1 -1.4671e-2 4.0068e+4 2.909e+1 -2.5924e+5 # -Range: 0-300 3 NH3 + 2 O2 = N3- + 4 H2O + H+ -llnl_gamma 4 log_k 96.968 -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- # Enthalpy of formation: 275.14 kJ/mol -analytic -9.108e+1 -4.0817e-2 3.635e+4 3.4484e+1 -6.2678e+5 # -Range: 0-300 1.5 O2 + NH3 = NO2- + H+ + H2O -llnl_gamma 3 log_k 46.8653 -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- # Enthalpy of formation: -25 kcal/mol -analytic -1.7011e+1 -3.3459e-2 1.3999e+4 1.1078e+1 -4.8255e+4 # -Range: 0-300 2 O2 + NH3 = NO3- + H+ + H2O -llnl_gamma 3 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+1 -3.9697e-2 2.0614e+4 1.8872e+1 -2.1917e+5 # -Range: 0-300 Nd+3 + 0.5 H2O = Nd+2 + H+ + 0.25 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 Np+4 + 0.5 H2O = Np+3 + H+ + 0.25 O2 -llnl_gamma 5 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+1 2.4645e-3 -8.9343e+3 -2.5829e+0 -1.3942e+2 # -Range: 0-300 1.5 H2O + Np+4 + 0.25 O2 = NpO2+ + 3 H+ -llnl_gamma 4 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+1 7.5467e-3 1.6921e+3 -2.7125e+0 -2.8381e+5 # -Range: 0-300 Np+4 + H2O + 0.5 O2 = NpO2+2 + 2 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 2.551e+1 1.1973e-3 1.2753e+3 -6.7082e+0 -2.0792e+5 # -Range: 0-300 2 H+ + Pb+2 + 0.5 O2 = Pb+4 + 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 Pm+3 + 0.5 H2O = Pm+2 + H+ + 0.25 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 Pr+3 + 0.5 H2O = Pr+2 + H+ + 0.25 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 Pu+4 + 0.5 H2O = Pu+3 + H+ + 0.25 O2 -llnl_gamma 5 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+1 3.2688e-3 -4.7434e+3 -4.1907e+0 1.2944e+4 # -Range: 0-300 1.5 H2O + Pu+4 + 0.25 O2 = PuO2+ + 3 H+ -llnl_gamma 4 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+1 2.8265e-3 1.2131e+3 9.2156e+0 -3.84e+5 # -Range: 0-300 Pu+4 + H2O + 0.5 O2 = PuO2+2 + 2 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+1 2.5202e-3 -2.476e+2 -1.012e+1 -1.7569e+5 # -Range: 0-300 4 H+ + RuO4-2 = Ru(OH)2+2 + H2O + 0.5 O2 -llnl_gamma 4.5 log_k 25.247 -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 # Enthalpy of formation: -0 kcal/mol 4 H+ + RuO4-2 = Ru+2 + 2 H2O + O2 -llnl_gamma 4.5 log_k 0.161 -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 # Enthalpy of formation: -0 kcal/mol 5 H+ + RuO4-2 = Ru+3 + 2.5 H2O + 0.75 O2 -llnl_gamma 5 log_k 17.6149 -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 # Enthalpy of formation: -0 kcal/mol 2 H+ + RuO4-2 + 0.5 O2 = RuO4 + H2O -llnl_gamma 3 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+2 6.8286e-2 -1.202e+3 -8.0706e+1 -2.0481e+1 # -Range: 0-200 RuO4-2 + H+ + 0.25 O2 = RuO4- + 0.5 H2O -llnl_gamma 4 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+0 8.8623e-3 1.8588e+3 1.8998e+0 2.9005e+1 # -Range: 0-300 2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O -llnl_gamma 5 # 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- 2 SO3-2 = S2O6-2 + 2 e- -llnl_gamma 4 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+3 0.61449E-1 0.71877E+4 -0.58657E+2 0.11211E+3 # -Range: 0-300 -add_logk Log_K_O2 0.5 2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O -llnl_gamma 4 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+3 0.60414E-1 0.13864E+5 -0.71804E+2 0.21628E+3 # -Range: 0-300 O2 + H+ + 3 HS- = S3-2 + 2 H2O # 2H2O = O2 + 4H+ + 4e- #3HS- = S3-- + 3H+ + 4e- -llnl_gamma 4 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+2 0.70208E-2 0.31797E+5 0.11927E+2 -0.64249E+6 -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 3 SO3-2 + 6 H+ + 2 e- = S3O6-2 + 3 H2O -llnl_gamma 4 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+3 0.12702E+0 -0.1011E+5 -0.99715E+2 -0.15783E+3 # -Range: 0-300 -add_logk Log_K_O2 -0.5 1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O #4 HS- = S4-- + 4H+ + 6e- -llnl_gamma 4 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+3 0.58133E-1 0.33278E+5 -0.85833E+2 0.51921E+3 -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 SO3-2 + 12 H+ + 6 e- = S4O6-2 + 6 H2O -llnl_gamma 4 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+3 0.19555E+0 -0.23617E+5 -0.13729E+3 -0.36862E+3 # -Range: 0-300 -add_logk Log_K_O2 -1.5 2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O #5 HS- = S5-- + 5H+ + 8e- -llnl_gamma 4 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+3 0.88033E-1 0.44739E+5 -0.12471E+3 0.69803E+3 -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 5 SO3-2 + 18 H+ + 10 e- = S5O6-2 + 9 H2O -llnl_gamma 4 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+3 0.25833E+0 -0.43878E+5 -0.18178E+3 -0.6848E+3 # -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 SO4-2 = SO3-2 + 0.5 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+1 6.5102e-4 -1.333e+4 4.7164e+0 -2.08e+2 # -Range: 0-300 HSe- = Se-2 + H+ -llnl_gamma 4 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+2 3.1346e-2 -5.419e+3 -4.3871e+1 -8.4589e+1 # -Range: 0-300 SeO3-2 + 0.5 O2 = SeO4-2 -llnl_gamma 4 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+1 -1.3657e-2 8.6969e+3 2.6182e+1 -3.1897e+5 # -Range: 0-300 Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 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+1 7.7548e-3 -1.6285e+4 5.4711e+0 9.1931e+4 # -Range: 0-300 2 H+ + Sn+2 + 0.5 O2 = Sn+4 + H2O -llnl_gamma 11 log_k 37.702 -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 # Enthalpy of formation: 7.229 kcal/mol -analytic 3.2053e+1 -9.2307e-3 1.0378e+4 -1.0666e+1 1.6193e+2 # -Range: 0-300 Tb+3 + 0.5 H2O = Tb+2 + H+ + 0.25 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 H+ + TcO4- = Tc+3 + 2 H2O + O2 -llnl_gamma 5 log_k -47.614 -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 # Enthalpy of formation: -0 kcal/mol 3 H+ + TcO4- = TcO+2 + 1.5 H2O + 0.75 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 TcO4- + 0.5 H2O = TcO4-2 + H+ + 0.25 O2 -llnl_gamma 4 log_k -31.8197 -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 # Enthalpy of formation: -0 kcal/mol TcO4- + H2O = TcO4-3 + 2 H+ + 0.5 O2 -llnl_gamma 4 log_k -63.2889 -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 # Enthalpy of formation: -0 kcal/mol 2 H+ + Tl+ + 0.5 O2 = Tl+3 + H2O -llnl_gamma 5 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+1 -2.643e-2 5.3106e+3 2.334e+1 8.2887e+1 # -Range: 0-300 Tm+3 + 0.5 H2O = Tm+2 + H+ + 0.25 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 UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O -llnl_gamma 5 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+1 6.4088e-3 -2.2542e+4 -8.1423e+0 3.4793e+5 # -Range: 0-300 2 H+ + UO2+2 = U+4 + H2O + 0.5 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+1 1.0129e-2 -1.1787e+4 -1.9194e+1 4.6436e+5 # -Range: 0-300 UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 -llnl_gamma 4 log_k -20.0169 -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ # Enthalpy of formation: -1025.13 kJ/mol -analytic 8.048e+0 9.5845e-3 -6.5994e+3 -3.5515e+0 -1.0298e+2 # -Range: 0-300 VO+2 + H+ = V+3 + 0.5 H2O + 0.25 O2 -llnl_gamma 5 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+1 1.1963e-2 -4.2112e+3 -8.6126e+0 -6.5717e+1 # -Range: 0-300 VO+2 + 0.5 H2O + 0.25 O2 = VO2+ + H+ -llnl_gamma 4 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+0 5.3936e-3 1.224e+3 -1.2539e+0 1.9098e+1 # -Range: 0-300 VO2+ + 2 H2O = VO4-3 + 4 H+ -llnl_gamma 4 log_k -28.4475 -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 # Enthalpy of formation: -0 kcal/mol Yb+3 + 0.5 H2O = Yb+2 + H+ + 0.25 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+0 9.5995e-3 -1.3833e+4 1.0723e+0 3.1365e+4 # -Range: 0-300 2 H+ + Zr(OH)2+2 = Zr+4 + 2 H2O -llnl_gamma 11 log_k 0.2385 -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 # Enthalpy of formation: -0 kcal/mol 4 HS- + 4 H+ + 2 Sb(OH)3 + 2 NH3 = (NH4)2Sb2S4 + 6 H2O -llnl_gamma 3 log_k 67.649 -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 # Enthalpy of formation: -484.321 kJ/mol -analytic -3.9259e+2 -1.1727e-1 3.2073e+4 1.5667e+2 5.4478e+2 # -Range: 0-200 2 NpO2+2 + 2 H2O = (NpO2)2(OH)2+2 + 2 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+1 -3.1413e-2 -2.1954e+3 2.3355e+1 -3.7424e+1 # -Range: 25-150 5 H2O + 3 NpO2+2 = (NpO2)3(OH)5+ + 5 H+ -llnl_gamma 4 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+2 9.1693e-2 -2.4404e+4 -2.0349e+2 -4.1639e+2 # -Range: 25-150 2 PuO2+2 + 2 H2O = (PuO2)2(OH)2+2 + 2 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+1 -1.6194e-3 -5.9542e+3 -2.1522e+1 -9.2929e+1 # -Range: 0-300 5 H2O + 3 PuO2+2 = (PuO2)3(OH)5+ + 5 H+ -llnl_gamma 4 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+2 5.8182e-3 -1.4002e+4 -5.5745e+1 -2.1854e+2 # -Range: 0-300 4 H2O + 2 TcO+2 = (TcO(OH)2)2 + 4 H+ -llnl_gamma 3 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 H2O + 11 UO2+2 + 6 HCO3- = (UO2)11(CO3)6(OH)12-2 + 18 H+ -llnl_gamma 4 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 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 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+1 -7.6875e-4 -4.8433e+3 -2.1689e+1 -7.5593e+1 # -Range: 0-300 3 H2O + 2 UO2+2 + HCO3- = (UO2)2CO3(OH)3- + 4 H+ -llnl_gamma 4 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 UO2+2 + H2O = (UO2)2OH+3 + H+ -llnl_gamma 5 log_k -2.7072 -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 # Enthalpy of formation: -0 kcal/mol 6 HCO3- + 3 UO2+2 = (UO2)3(CO3)6-6 + 6 H+ -llnl_gamma 4 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+2 2.7299e-1 -1.7614e+4 -3.1149e+2 -2.7507e+2 # -Range: 0-300 4 H2O + 3 UO2+2 = (UO2)3(OH)4+2 + 4 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 H2O + 3 UO2+2 = (UO2)3(OH)5+ + 5 H+ -llnl_gamma 4 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+2 7.0827e-3 -1.17e+4 -5.5973e+1 -1.8261e+2 # -Range: 0-300 4 H2O + 3 UO2+2 + HCO3- = (UO2)3(OH)5CO2+ + 4 H+ -llnl_gamma 4 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 H2O + 3 UO2+2 = (UO2)3(OH)7- + 7 H+ -llnl_gamma 4 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 UO2+2 + 3 H2O + HCO3- = (UO2)3O(OH)2(HCO3)+ + 4 H+ -llnl_gamma 4 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 H2O + 4 UO2+2 = (UO2)4(OH)7+ + 7 H+ -llnl_gamma 4 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 VO+2 + 2 H2O = (VO)2(OH)2+2 + 2 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+2 -0.34535E-1 0.19753E+4 0.38593E+2 0.3085E+2 # Range: 0-300 2 HAcetate + Ag+ = Ag(Acetate)2- + 2 H+ -llnl_gamma 4 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+2 -5.3713e-2 9.5343e+3 1.0396e+2 1.4886e+2 # -Range: 0-300 2 HCO3- + Ag+ = Ag(CO3)2-3 + 2 H+ -llnl_gamma 4 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+2 -4.5571e-2 3.719e+3 6.0341e+1 5.808e+1 # -Range: 0-300 Ag+ + HAcetate = AgAcetate + H+ -llnl_gamma 3 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+0 -1.9415e-3 -1.9953e+3 -2.6175e+0 2.5092e+5 # -Range: 0-300 HCO3- + Ag+ = AgCO3- + H+ -llnl_gamma 4 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+0 -1.6477e-4 -4.7079e+2 -5.0807e+0 -7.3484e+0 # -Range: 0-300 Cl- + Ag+ = AgCl -llnl_gamma 3 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+2 3.5492e-2 -1.8455e+3 -4.4502e+1 -2.883e+1 # -Range: 0-300 2 Cl- + Ag+ = AgCl2- -llnl_gamma 4 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+1 4.0261e-2 -1.6597e+2 -3.9721e+1 -2.6171e+0 # -Range: 0-300 3 Cl- + Ag+ = AgCl3-2 -llnl_gamma 4 log_k 5.131 -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 # Enthalpy of formation: -105.94 kcal/mol -analytic 4.3732e+0 2.9568e-2 3.9818e+3 -8.6428e+0 6.2131e+1 # -Range: 0-300 4 Cl- + Ag+ = AgCl4-3 -llnl_gamma 4 log_k 3.805 -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 # Enthalpy of formation: -142.22 kcal/mol -analytic -1.6176e+1 2.9523e-2 0e+0 0e+0 9.9602e+5 # -Range: 0-300 F- + Ag+ = AgF -llnl_gamma 3 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+1 -2.235e-2 1.9514e+3 2.6663e+1 3.316e+1 # -Range: 0-200 NO3- + Ag+ = AgNO3 -llnl_gamma 3 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+1 2.605e-2 -1.5923e+3 -3.0904e+1 -2.4868e+1 # -Range: 0-300 2 HAcetate + Al+3 = Al(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 2.1431e-3 3.1658e+2 1.1585e+1 5.8604e+5 # -Range: 0-300 2 H2O + Al+3 = Al(OH)2+ + 2 H+ -llnl_gamma 4 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+1 2.0168e-2 -5.5455e+3 -1.6987e+1 -8.6545e+1 # -Range: 0-300 2 SO4-2 + Al+3 = Al(SO4)2- -llnl_gamma 4 log_k 4.9 -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- # Enthalpy of formation: -0 kcal/mol 28 H2O + 13 Al+3 = Al13O4(OH)24+7 + 32 H+ -llnl_gamma 6 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 H2O + 2 Al+3 = Al2(OH)2+4 + 2 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 H2O + 3 Al+3 = Al3(OH)4+5 + 4 H+ -llnl_gamma 6 log_k -13.8803 -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 # Enthalpy of formation: -0 kcal/mol Al+3 + HAcetate = AlAcetate+2 + 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+1 2.0058e-3 -2.3653e+2 5.5454e+0 3.2362e+5 # -Range: 0-300 F- + Al+3 = AlF+2 -llnl_gamma 4.5 log_k 7 -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 # Enthalpy of formation: -0 kcal/mol 2 F- + Al+3 = AlF2+ -llnl_gamma 4 log_k 12.6 -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ # Enthalpy of formation: -0 kcal/mol 3 F- + Al+3 = AlF3 -llnl_gamma 3 log_k 16.7 -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 # Enthalpy of formation: -0 kcal/mol 4 F- + Al+3 = AlF4- -llnl_gamma 4 log_k 19.1 -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- # Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + Al+3 = AlH2PO4+2 -llnl_gamma 4.5 log_k 3.1 -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 # Enthalpy of formation: -0 kcal/mol HPO4-2 + Al+3 = AlHPO4+ -llnl_gamma 4 log_k 7.4 -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ # Enthalpy of formation: -0 kcal/mol 2 H2O + Al+3 = AlO2- + 4 H+ -llnl_gamma 4 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+1 -3.4379e-3 -9.7391e+3 0e+0 0e+0 # -Range: 0-300 H2O + Al+3 = AlOH+2 + 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-1 8.8816e-3 -1.8686e+3 -4.3195e-1 -2.9158e+1 # -Range: 0-300 SO4-2 + Al+3 = AlSO4+ -llnl_gamma 4 log_k 3.01 -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ # Enthalpy of formation: -0 kcal/mol 2 HCO3- + Am+3 = Am(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.3868 -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- # Enthalpy of formation: -0 kcal/mol 3 HCO3- + Am+3 = Am(CO3)3-3 + 3 H+ -llnl_gamma 4 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 HCO3- + Am+4 = Am(CO3)5-6 + 5 H+ -llnl_gamma 4 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 H2O + Am+3 = Am(OH)2+ + 2 H+ -llnl_gamma 4 log_k -14.1145 -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ # Enthalpy of formation: -0 kcal/mol 3 H2O + Am+3 = Am(OH)3 + 3 H+ -llnl_gamma 3 log_k -25.7218 -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 # Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Am+3 = Am(SO4)2- -llnl_gamma 4 log_k 5.2407 -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- # Enthalpy of formation: -0 kcal/mol HCO3- + Am+3 = AmCO3+ + H+ -llnl_gamma 4 log_k -2.5434 -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ # Enthalpy of formation: -0 kcal/mol Cl- + Am+3 = AmCl+2 -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 F- + Am+3 = AmF+2 -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 F- + Am+3 = AmF2+ -llnl_gamma 4 log_k 5.7204 -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ # Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + Am+3 = AmH2PO4+2 -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 N3- + Am+3 = AmN3+2 -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 NO3- + Am+3 = AmNO3+2 -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 H2O + Am+3 = AmOH+2 + 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 SO4-2 + Am+3 = AmSO4+ -llnl_gamma 4 log_k 3.7703 -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ # Enthalpy of formation: -0 kcal/mol H2AsO3- + H+ = As(OH)3 -llnl_gamma 3 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 1.302e+2 4.7513e-2 -1.1999e+3 -5.2993e+1 -2.0422e+1 # -Range: 0-200 H2AsO3- = AsO2- + H2O -llnl_gamma 4 log_k 0.0111 -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- # Enthalpy of formation: -0 kcal/mol -analytic -2.1509e+1 -1.768e-2 -1.9261e+1 1.0841e+1 -2.9404e-1 # -Range: 0-300 H2AsO3- = AsO2OH-2 + H+ -llnl_gamma 4 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+2 1.862e-2 -6.8596e+3 -5.5222e+1 -1.0708e+2 # -Range: 0-300 H2AsO4- + F- = AsO3F-2 + H2O -llnl_gamma 4 log_k 40.2451 -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 # Enthalpy of formation: -0 kcal/mol H2AsO4- = AsO4-3 + 2 H+ -llnl_gamma 4 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+1 -1.2761e-2 2.8369e+3 3.4878e+0 -6.8736e+5 # -Range: 0-300 2 HAcetate + Au+ = Au(Acetate)2- + 2 H+ -llnl_gamma 4 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+2 -4.6312e-2 7.0942e+3 8.2606e+1 1.1076e+2 # -Range: 0-300 Au+ + HAcetate = AuAcetate + H+ -llnl_gamma 3 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+0 -4.112e-3 -1.4752e+3 4.5665e-1 1.7019e+5 # -Range: 0-300 2 B(OH)3 = B2O(OH)5- + H+ -llnl_gamma 4 log_k -18.6851 -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- # Enthalpy of formation: -0 kcal/mol 2 F- + H+ + B(OH)3 = BF2(OH)2- + H2O -llnl_gamma 4 log_k 6.6174 -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- # Enthalpy of formation: -0 kcal/mol 3 F- + 2 H+ + B(OH)3 = BF3OH- + 2 H2O -llnl_gamma 4 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+2 -3.7303e-2 -8.6507e+3 -1.1345e+2 -1.3508e+2 # -Range: 0-300 4 F- + 3 H+ + B(OH)3 = BF4- + 3 H2O -llnl_gamma 4 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+2 1.0443e-1 -3.3332e+3 -1.0378e+2 -5.2087e+1 # -Range: 0-300 B(OH)3 = BO2- + H+ + H2O -llnl_gamma 4 log_k -9.2449 -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- # Enthalpy of formation: -184.6 kcal/mol -analytic -1.05e+2 -3.3447e-2 1.4706e+3 4.0724e+1 2.2978e+1 # -Range: 0-300 2 HAcetate + Ba+2 = Ba(Acetate)2 + 2 H+ -llnl_gamma 3 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+1 3.1394e-4 -3.9564e+3 5.1906e+0 6.1407e+5 # -Range: 0-300 O_phthalate-2 + Ba+2 = Ba(O_phthalate) -llnl_gamma 3 log_k 2.33 -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) # Enthalpy of formation: -0 kcal/mol H2O + Ba+2 + B(OH)3 = BaB(OH)4+ + H+ -llnl_gamma 4 log_k -7.8012 -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ # Enthalpy of formation: -0 kcal/mol Ba+2 + HAcetate = BaAcetate+ + H+ -llnl_gamma 4 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+1 2.9282e-3 -3.9534e+2 4.3959e+0 1.2829e+5 # -Range: 0-300 HCO3- + Ba+2 = BaCO3 + H+ -llnl_gamma 3 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+2 5.2368e-2 -8.2472e+3 -8.6644e+1 -1.2875e+2 # -Range: 0-300 Cl- + Ba+2 = BaCl+ -llnl_gamma 4 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+2 4.2325e-2 -2.8039e+3 -4.601e+1 -4.3785e+1 # -Range: 0-300 F- + Ba+2 = BaF+ -llnl_gamma 4 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+2 4.0336e-2 -2.5195e+3 -4.3334e+1 -3.9346e+1 # -Range: 0-300 NO3- + Ba+2 = BaNO3+ -llnl_gamma 4 log_k 0.9 -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ # Enthalpy of formation: -0 kcal/mol H2O + Ba+2 = BaOH+ + H+ -llnl_gamma 4 log_k -13.47 -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ # Enthalpy of formation: -0 kcal/mol 2 HAcetate + Be+2 = Be(Acetate)2 + 2 H+ -llnl_gamma 3 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+1 5.1285e-3 -4.8914e+2 8.2862e+0 7.1774e+5 # -Range: 0-300 Be+2 + HAcetate = BeAcetate+ + H+ -llnl_gamma 4 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+1 5.2172e-4 -8.5071e+1 5.2755e+0 3.0215e+5 # -Range: 0-300 2 H2O + Be+2 = BeO2-2 + 4 H+ -llnl_gamma 4 log_k -32.161 -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 # Enthalpy of formation: -189 kcal/mol -analytic 7.086e+0 -3.8474e-2 -1.14e+4 4.2138e+0 -1.7789e+2 # -Range: 0-300 2 H+ + 2 Br- + 0.5 O2 = Br2 + H2O -llnl_gamma 3 log_k 5.6834 -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 # Enthalpy of formation: -0 kcal/mol HCO3- + H+ = CO2 + 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+1 2.1746e-2 2.5216e+3 7.9125e-1 3.9351e+1 # -Range: 0-300 HCO3- = CO3-2 + 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+1 -3.3526e-2 -7.0846e+1 2.8224e+1 -1.0849e+0 # -Range: 0-300 2 HAcetate + Ca+2 = Ca(Acetate)2 + 2 H+ -llnl_gamma 3 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 -1.032e+1 4.0012e-3 -3.6281e+3 2.4421e+0 7.0175e+5 # -Range: 0-300 O_phthalate-2 + Ca+2 = Ca(O_phthalate) -llnl_gamma 3 log_k 2.42 -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) # Enthalpy of formation: -0 kcal/mol H2O + Ca+2 + B(OH)3 = CaB(OH)4+ + H+ -llnl_gamma 4 log_k -7.4222 -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ # Enthalpy of formation: -0 kcal/mol Ca+2 + HAcetate = CaAcetate+ + H+ -llnl_gamma 4 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+0 3.1672e-3 -1.0764e+3 2.0526e+0 2.3599e+5 # -Range: 0-300 HCO3- + Ca+2 = CaCO3 + H+ -llnl_gamma 3 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+2 5.535e-2 -8.5056e+3 -9.1096e+1 -1.3279e+2 # -Range: 0-300 Cl- + Ca+2 = CaCl+ -llnl_gamma 4 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+1 3.8387e-2 -1.3763e+3 -3.5968e+1 -2.1501e+1 # -Range: 0-300 2 Cl- + Ca+2 = CaCl2 -llnl_gamma 3 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+2 7.691e-2 -3.1088e+3 -7.876e+1 -4.8563e+1 # -Range: 0-300 F- + Ca+2 = CaF+ -llnl_gamma 4 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+1 3.8276e-2 -1.3289e+3 -3.4071e+1 -2.0759e+1 # -Range: 0-300 HPO4-2 + H+ + Ca+2 = CaH2PO4+ -llnl_gamma 4 log_k 1.4 -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ # Enthalpy of formation: -0 kcal/mol HCO3- + Ca+2 = CaHCO3+ -llnl_gamma 4 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+1 3.4639e-2 -3.6972e+2 -2.5864e+1 -5.7859e+0 # -Range: 0-300 HPO4-2 + Ca+2 = CaHPO4 -llnl_gamma 3 log_k 2.74 -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 # Enthalpy of formation: -0 kcal/mol NO3- + Ca+2 = CaNO3+ -llnl_gamma 4 log_k 0.7 -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ # Enthalpy of formation: -0 kcal/mol H2O + Ca+2 = CaOH+ + H+ -llnl_gamma 4 log_k -12.85 -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ca+2 = CaP2O7-2 + H2O -llnl_gamma 4 log_k 3.0537 -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 # Enthalpy of formation: -0 kcal/mol HPO4-2 + Ca+2 = CaPO4- + H+ -llnl_gamma 4 log_k -5.8618 -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- # Enthalpy of formation: -0 kcal/mol SO4-2 + Ca+2 = CaSO4 -llnl_gamma 3 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+2 8.4084e-2 -7.688e+3 -1.1449e+2 -1.2005e+2 # -Range: 0-300 2 HAcetate + Cd+2 = Cd(Acetate)2 + 2 H+ -llnl_gamma 3 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+1 2.5894e-3 -3.2847e+3 5.8489e+0 7.8041e+5 # -Range: 0-300 3 HAcetate + Cd+2 = Cd(Acetate)3- + 3 H+ -llnl_gamma 4 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 4.829e+1 -3.4317e-3 -1.5122e+4 -1.3203e+1 2.2479e+6 # -Range: 0-300 4 HAcetate + Cd+2 = Cd(Acetate)4-2 + 4 H+ -llnl_gamma 4 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 Cyanide- + Cd+2 = Cd(Cyanide)2 -llnl_gamma 3 log_k 10.3551 -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 # Enthalpy of formation: -0 kcal/mol 3 Cyanide- + Cd+2 = Cd(Cyanide)3- -llnl_gamma 4 log_k 14.8191 -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- # Enthalpy of formation: -0 kcal/mol 4 Cyanide- + Cd+2 = Cd(Cyanide)4-2 -llnl_gamma 4 log_k 18.267 -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 # Enthalpy of formation: -0 kcal/mol 2 HCO3- + Cd+2 = Cd(CO3)2-2 + 2 H+ -llnl_gamma 4 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 N3- + Cd+2 = Cd(N3)2 -llnl_gamma 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 N3- + Cd+2 = Cd(N3)3- -llnl_gamma 4 log_k 3.1263 -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- # Enthalpy of formation: -0 kcal/mol 4 N3- + Cd+2 = Cd(N3)4-2 -llnl_gamma 4 log_k 3.4942 -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 # Enthalpy of formation: -0 kcal/mol NH3 + Cd+2 = Cd(NH3)+2 -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 NH3 + Cd+2 = Cd(NH3)2+2 -llnl_gamma 4.5 log_k 4.876 -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 # Enthalpy of formation: -266.225 kJ/mol -analytic 1.0738e+2 1.6071e-3 -3.2536e+3 -3.7202e+1 -5.0801e+1 # -Range: 0-300 4 NH3 + Cd+2 = Cd(NH3)4+2 -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 1.567e+2 -9.4949e-3 -5.0986e+3 -5.2316e+1 -7.9603e+1 # -Range: 0-300 2 H2O + Cd+2 = Cd(OH)2 + 2 H+ -llnl_gamma 3 log_k -20.3402 -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 # Enthalpy of formation: -0 kcal/mol 3 H2O + Cd+2 = Cd(OH)3- + 3 H+ -llnl_gamma 4 log_k -33.2852 -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- # Enthalpy of formation: -0 kcal/mol 4 H2O + Cd+2 = Cd(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -47.3303 -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 # Enthalpy of formation: -0 kcal/mol H2O + Cl- + Cd+2 = Cd(OH)Cl + H+ -llnl_gamma 3 log_k -7.4328 -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl # Enthalpy of formation: -0 kcal/mol 2 Thiocyanate- + Cd+2 = Cd(Thiocyanate)2 -llnl_gamma 3 log_k 1.8649 -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 # Enthalpy of formation: -0 kcal/mol 3 Thiocyanate- + Cd+2 = Cd(Thiocyanate)3- -llnl_gamma 4 log_k 1.9 -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- # Enthalpy of formation: -0 kcal/mol 2 Cd+2 + H2O = Cd2OH+3 + H+ -llnl_gamma 5 log_k -9.3851 -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 # Enthalpy of formation: -0 kcal/mol 4 H2O + 4 Cd+2 = Cd4(OH)4+4 + 4 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 Cd+2 + Br- = CdBr+ -llnl_gamma 4 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+2 5.0059e-2 -3.3035e+3 -6.0984e+1 -5.1593e+1 # -Range: 0-300 2 Br- + Cd+2 = CdBr2 -llnl_gamma 3 log_k 2.8614 -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 # Enthalpy of formation: -0 kcal/mol 3 Br- + Cd+2 = CdBr3- -llnl_gamma 4 log_k 3.0968 -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- # Enthalpy of formation: -0 kcal/mol Cd+2 + HAcetate = CdAcetate+ + H+ -llnl_gamma 4 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+0 1.7178e-3 -1.1758e+3 2.4435e+0 3.0321e+5 # -Range: 0-300 Cd+2 + Cyanide- = CdCyanide+ -llnl_gamma 4 log_k 5.3129 -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ # Enthalpy of formation: -0 kcal/mol HCO3- + Cd+2 = CdCO3 + H+ -llnl_gamma 3 log_k -7.3288 -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 # Enthalpy of formation: -0 kcal/mol Cl- + Cd+2 = CdCl+ -llnl_gamma 4 log_k 2.7059 -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ # Enthalpy of formation: -240.639 kJ/mol 2 Cl- + Cd+2 = CdCl2 -llnl_gamma 3 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+2 4.9221e-2 -3.2625e+3 -5.6946e+1 -5.5451e+1 # -Range: 0-200 3 Cl- + Cd+2 = CdCl3- -llnl_gamma 4 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+2 1.0219e-1 -9.9103e+3 -1.3965e+2 -1.5474e+2 # -Range: 0-300 HCO3- + Cd+2 = CdHCO3+ -llnl_gamma 4 log_k 1.5 -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ # Enthalpy of formation: -0 kcal/mol I- + Cd+2 = CdI+ -llnl_gamma 4 log_k 2.071 -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ # Enthalpy of formation: -141.826 kJ/mol -analytic 1.5019e+2 5.032e-2 -3.081e+3 -6.1738e+1 -4.812e+1 # -Range: 0-300 2 I- + Cd+2 = CdI2 -llnl_gamma 3 log_k 3.4685 -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 # Enthalpy of formation: -0 kcal/mol 3 I- + Cd+2 = CdI3- -llnl_gamma 4 log_k 4.5506 -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- # Enthalpy of formation: -0 kcal/mol 4 I- + Cd+2 = CdI4-2 -llnl_gamma 4 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+2 1.4257e-1 -8.4464e+3 -1.7795e+2 -1.3193e+2 # -Range: 0-300 N3- + Cd+2 = CdN3+ -llnl_gamma 4 log_k 1.497 -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ # Enthalpy of formation: -0 kcal/mol NO2- + Cd+2 = CdNO2+ -llnl_gamma 4 log_k 2.37 -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ # Enthalpy of formation: -0 kcal/mol H2O + Cd+2 = CdOH+ + H+ -llnl_gamma 4 log_k -10.0751 -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Cd+2 = CdP2O7-2 + H2O -llnl_gamma 4 log_k 4.8094 -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 # Enthalpy of formation: -0 kcal/mol Thiocyanate- + Cd+2 = CdThiocyanate+ -llnl_gamma 4 log_k 1.3218 -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ # Enthalpy of formation: -0 kcal/mol SO4-2 + Cd+2 = CdSO4 -llnl_gamma 3 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+0 -1.9109e-3 2.7454e+2 3.4949e+0 4.6651e+0 # -Range: 0-200 SeO4-2 + Cd+2 = CdSeO4 -llnl_gamma 3 log_k 2.27 -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 # Enthalpy of formation: -0 kcal/mol 2 HAcetate + Ce+3 = Ce(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 2.0716e-4 -6.34e+2 1.0678e+1 4.8922e+5 # -Range: 0-300 3 HAcetate + Ce+3 = Ce(Acetate)3 + 3 H+ -llnl_gamma 3 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+1 2.3896e-3 -1.8035e+3 5.0888e+0 7.1021e+5 # -Range: 0-300 2 HCO3- + Ce+3 = Ce(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.1576 -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ce+3 = Ce(HPO4)2- -llnl_gamma 4 log_k 8.7 -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- # Enthalpy of formation: -0 kcal/mol 2 H2O + Ce+4 = Ce(OH)2+2 + 2 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 HPO4-2 + Ce+3 = Ce(PO4)2-3 + 2 H+ -llnl_gamma 4 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 H2O + 2 Ce+4 = Ce2(OH)2+6 + 2 H+ -llnl_gamma 6 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 H2O + 3 Ce+3 = Ce3(OH)5+4 + 5 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 Ce+3 + Br- = CeBr+2 -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 7.579e+1 3.604e-2 -1.2647e+3 -3.3094e+1 -1.9757e+1 # -Range: 0-300 Ce+3 + HAcetate = CeAcetate+2 + 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 -1.608e+1 6.6239e-4 -6.0721e+2 5.0845e+0 2.9512e+5 # -Range: 0-300 HCO3- + Ce+3 = CeCO3+ + H+ -llnl_gamma 4 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+2 5.3153e-2 -7.118e+3 -9.2061e+1 -1.1114e+2 # -Range: 0-300 Cl- + Ce+3 = CeCl+2 -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+1 3.8166e-2 -2.0058e+3 -3.5504e+1 -3.1324e+1 # -Range: 0-300 2 Cl- + Ce+3 = CeCl2+ -llnl_gamma 4 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+2 8.1428e-2 -6.1292e+3 -9.4468e+1 -9.5708e+1 # -Range: 0-300 3 Cl- + Ce+3 = CeCl3 -llnl_gamma 3 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+2 1.2994e-1 -1.2308e+4 -1.7722e+2 -1.9218e+2 # -Range: 0-300 4 Cl- + Ce+3 = CeCl4- -llnl_gamma 4 log_k -0.7447 -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- # Enthalpy of formation: -327.6 kcal/mol -analytic 5.223e+2 1.349e-1 -1.4859e+4 -2.0747e+2 -2.3201e+2 # -Range: 0-300 ClO4- + Ce+3 = CeClO4+2 -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+1 1.8115e-2 3.9869e+3 -1.3033e+0 6.2215e+1 # -Range: 0-300 F- + Ce+3 = CeF+2 -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+2 4.173e-2 -2.8424e+3 -4.1094e+1 -4.4383e+1 # -Range: 0-300 2 F- + Ce+3 = CeF2+ -llnl_gamma 4 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+2 8.5224e-2 -6.2219e+3 -1.0017e+2 -9.716e+1 # -Range: 0-300 3 F- + Ce+3 = CeF3 -llnl_gamma 3 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+2 1.3664e-1 -1.1745e+4 -1.8629e+2 -1.834e+2 # -Range: 0-300 4 F- + Ce+3 = CeF4- -llnl_gamma 4 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+2 1.3856e-1 -1.2722e+4 -2.1112e+2 -1.9868e+2 # -Range: 0-300 HPO4-2 + H+ + Ce+3 = CeH2PO4+2 -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+2 6.3771e-2 5.2908e+1 -4.9649e+1 7.9189e-1 # -Range: 0-300 HCO3- + Ce+3 = CeHCO3+2 -llnl_gamma 4.5 log_k 1.919 -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 # Enthalpy of formation: -330.2 kcal/mol -analytic 4.4441e+1 3.2077e-2 -3.0714e+2 -2.0622e+1 -4.806e+0 # -Range: 0-300 HPO4-2 + Ce+3 = CeHPO4+ -llnl_gamma 4 log_k 5.2 -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ # Enthalpy of formation: -0 kcal/mol IO3- + Ce+3 = CeIO3+2 -llnl_gamma 4.5 log_k 1.9 -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 # Enthalpy of formation: -225.358 kcal/mol -analytic 3.3756e+1 2.8528e-2 1.2847e+3 -1.8042e+1 2.0036e+1 # -Range: 0-300 NO3- + Ce+3 = CeNO3+2 -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+1 2.5931e-2 1.995e+3 -1.449e+1 3.1124e+1 # -Range: 0-300 H2O + Ce+3 = CeO+ + 2 H+ -llnl_gamma 4 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+2 3.1302e-2 -1.4331e+4 -7.1323e+1 -2.2368e+2 # -Range: 0-300 2 H2O + Ce+3 = CeO2- + 4 H+ -llnl_gamma 4 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+2 3.4824e-3 -1.5873e+4 -3.3056e+1 -4.7656e+5 # -Range: 0-300 2 H2O + Ce+3 = CeO2H + 3 H+ -llnl_gamma 3 log_k -26.1503 -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H # Enthalpy of formation: -249.5 kcal/mol -analytic 3.565e+2 4.6708e-2 -2.432e+4 -1.2731e+2 -3.7959e+2 # -Range: 0-300 H2O + Ce+3 = CeOH+2 + 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+1 1.2863e-2 -6.7244e+3 -2.6473e+1 -1.0495e+2 # -Range: 0-300 H2O + Ce+4 = CeOH+3 + H+ -llnl_gamma 5 log_k 3.2049 -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 # Enthalpy of formation: -0 kcal/mol HPO4-2 + Ce+3 = CePO4 + H+ -llnl_gamma 3 log_k -0.9718 -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 # Enthalpy of formation: -0 kcal/mol SO4-2 + Ce+3 = CeSO4+ -llnl_gamma 4 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+2 8.5149e-2 -1.1025e+4 -1.1866e+2 -1.7213e+2 # -Range: 0-300 2 HAcetate + Co+2 = Co(Acetate)2 + 2 H+ -llnl_gamma 3 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+1 2.9014e-3 -2.2146e+3 5.1702e+0 6.4968e+5 # -Range: 0-300 3 HAcetate + Co+2 = Co(Acetate)3- + 3 H+ -llnl_gamma 4 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+1 -4.0669e-3 -1.4715e+4 -1.9518e+1 2.1524e+6 # -Range: 0-300 2 HS- + Co+2 = Co(HS)2 -llnl_gamma 3 log_k 9.0306 -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 # Enthalpy of formation: -0 kcal/mol 2 H2O + Co+2 = Co(OH)2 + 2 H+ -llnl_gamma 3 log_k -18.8 -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 # Enthalpy of formation: -0 kcal/mol 4 H2O + Co+2 = Co(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -45.7803 -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 # Enthalpy of formation: -0 kcal/mol H2O + 2 Co+2 = Co2OH+3 + H+ -llnl_gamma 5 log_k -11.2 -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 # Enthalpy of formation: -0 kcal/mol 4 H2O + 4 Co+2 = Co4(OH)4+4 + 4 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 Br- + Co+2 = CoBr2 -llnl_gamma 3 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+0 8.0908e-4 -1.8986e+2 -2.2295e+0 -3.2261e+0 # -Range: 0-200 Co+2 + HAcetate = CoAcetate+ + H+ -llnl_gamma 4 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+0 1.9147e-3 -1.1292e+3 9.0555e-1 2.8223e+5 # -Range: 0-300 Co+2 + Cl- = CoCl+ -llnl_gamma 4 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+2 5.6958e-2 -3.3258e+3 -6.3849e+1 -5.1942e+1 # -Range: 0-300 HS- + Co+2 = CoHS+ -llnl_gamma 4 log_k 5.9813 -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ # Enthalpy of formation: -0 kcal/mol 2 I- + Co+2 = CoI2 -llnl_gamma 3 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+1 1.0128e-2 -1.1219e+3 -1.4301e+1 -1.9064e+1 # -Range: 0-200 NO3- + Co+2 = CoNO3+ -llnl_gamma 4 log_k 0.2 -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ # Enthalpy of formation: -0 kcal/mol Co+2 + S2O3-2 = CoS2O3 -llnl_gamma 3 log_k 0.8063 -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 # Enthalpy of formation: -0 kcal/mol SO4-2 + Co+2 = CoSO4 -llnl_gamma 3 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+0 1.0086e-3 -6.145e+1 -1.0148e+0 -1.0444e+0 # -Range: 0-200 SeO4-2 + Co+2 = CoSeO4 -llnl_gamma 3 log_k 2.7 -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 # Enthalpy of formation: -0 kcal/mol 2 H2O + Cr+3 = Cr(OH)2+ + 2 H+ -llnl_gamma 4 log_k -9.7 -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ # Enthalpy of formation: -0 kcal/mol 3 H2O + Cr+3 = Cr(OH)3 + 3 H+ -llnl_gamma 3 log_k -18 -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 # Enthalpy of formation: -0 kcal/mol 4 H2O + Cr+3 = Cr(OH)4- + 4 H+ -llnl_gamma 4 log_k -27.4 -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- # Enthalpy of formation: -0 kcal/mol 2 H2O + 2 Cr+3 = Cr2(OH)2+4 + 2 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 H+ + 2 CrO4-2 = Cr2O7-2 + H2O -llnl_gamma 4 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+2 6.5773e-2 -7.9472e+2 -5.6525e+1 -1.2441e+1 # -Range: 0-300 4 H2O + 3 Cr+3 = Cr3(OH)4+5 + 4 H+ -llnl_gamma 6 log_k -8.15 -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 # Enthalpy of formation: -0 kcal/mol Cr+3 + Br- = CrBr+2 -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+1 3.4704e-2 -3.675e+3 -3.8461e+1 -5.7373e+1 # -Range: 0-300 Cr+3 + Cl- = CrCl+2 -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 Cl- + Cr+3 = CrCl2+ -llnl_gamma 4 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+2 7.3878e-2 -6.2218e+3 -8.1677e+1 -9.7144e+1 # -Range: 0-300 Cl- + 2 H+ + CrO4-2 = CrO3Cl- + H2O -llnl_gamma 4 log_k 7.527 -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- # Enthalpy of formation: -0 kcal/mol -analytic 2.7423e+2 1.0013e-1 -6.0072e+3 -1.1168e+2 -9.3817e+1 # -Range: 0-300 H2O + Cr+3 = CrOH+2 + 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 HAcetate + Cs+ = Cs(Acetate)2- + 2 H+ -llnl_gamma 4 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+2 -4.0378e-2 4.5773e+3 6.3241e+1 7.1475e+1 # -Range: 0-300 Cs+ + Br- = CsBr -llnl_gamma 3 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+2 3.2e-2 -3.877e+3 -4.7458e+1 -6.0533e+1 # -Range: 0-300 Cs+ + HAcetate = CsAcetate + H+ -llnl_gamma 3 log_k -4.7352 -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate # Enthalpy of formation: -176.32 kcal/mol -analytic 2.428e+1 -2.8642e-3 -3.1339e+3 -8.1616e+0 2.2684e+5 # -Range: 0-300 Cs+ + Cl- = CsCl -llnl_gamma 3 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+2 3.373e-2 -3.913e+3 -4.9212e+1 -6.1096e+1 # -Range: 0-300 I- + Cs+ = CsI -llnl_gamma 3 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+2 3.1419e-2 -3.3496e+3 -4.5828e+1 -5.2302e+1 # -Range: 0-300 2 HAcetate + Cu+2 = Cu(Acetate)2 + 2 H+ -llnl_gamma 3 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+1 1.8048e-3 -1.8244e+3 7.7008e+0 6.5408e+5 # -Range: 0-300 2 HAcetate + Cu+ = Cu(Acetate)2- + 2 H+ -llnl_gamma 4 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+2 -5.9087e-2 1.1386e+4 1.2017e+2 1.7777e+2 # -Range: 0-300 3 HAcetate + Cu+2 = Cu(Acetate)3- + 3 H+ -llnl_gamma 4 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+1 -6.2867e-3 -1.3233e+4 -1.0643e+1 2.1121e+6 # -Range: 0-300 2 HCO3- + Cu+2 = Cu(CO3)2-2 + 2 H+ -llnl_gamma 4 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 NH3 + Cu+2 = Cu(NH3)2+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+2 4.8192e-3 -2.5139e+3 -4.0733e+1 -3.9261e+1 # -Range: 0-300 3 NH3 + Cu+2 = Cu(NH3)3+2 -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+2 -3.8236e-4 -2.8137e+3 -4.8336e+1 -4.3946e+1 # -Range: 0-300 2 NO2- + Cu+2 = Cu(NO2)2 -llnl_gamma 3 log_k 3.03 -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 # Enthalpy of formation: -0 kcal/mol Cu+ + HAcetate = CuAcetate + H+ -llnl_gamma 3 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+0 -4.5464e-4 -1.9995e+3 -2.8359e+0 2.7224e+5 # -Range: 0-300 Cu+2 + HAcetate = CuAcetate+ + H+ -llnl_gamma 4 log_k -2.5252 -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+ # Enthalpy of formation: -103.12 kcal/mol -analytic -1.493e+1 5.1278e-4 -3.4874e+2 4.3605e+0 2.3504e+5 # -Range: 0-300 2 H2O + HCO3- + Cu+2 = CuCO3(OH)2-2 + 3 H+ -llnl_gamma 4 log_k -23.444 -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 # Enthalpy of formation: -0 kcal/mol HCO3- + Cu+2 = CuCO3 + H+ -llnl_gamma 3 log_k -3.3735 -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 # Enthalpy of formation: -0 kcal/mol Cu+2 + Cl- = CuCl+ -llnl_gamma 4 log_k 0.437 -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ # Enthalpy of formation: -0 kcal/mol 2 Cl- + Cu+2 = CuCl2 -llnl_gamma 3 log_k 0.1585 -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 # Enthalpy of formation: -0 kcal/mol 2 Cl- + Cu+ = CuCl2- -llnl_gamma 4 log_k 4.8212 -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- # Enthalpy of formation: -0 kcal/mol 3 Cl- + Cu+ = CuCl3-2 -llnl_gamma 4 log_k 5.6289 -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 # Enthalpy of formation: -0 kcal/mol 4 Cl- + Cu+2 = CuCl4-2 -llnl_gamma 4 log_k -4.5681 -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 # Enthalpy of formation: -0 kcal/mol F- + Cu+2 = CuF+ -llnl_gamma 4 log_k 1.2 -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ # Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + Cu+2 = CuH2PO4+ -llnl_gamma 4 log_k 8.9654 -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ # Enthalpy of formation: -0 kcal/mol HPO4-2 + Cu+2 = CuHPO4 -llnl_gamma 3 log_k 4.06 -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 # Enthalpy of formation: -0 kcal/mol NH3 + Cu+2 = CuNH3+2 -llnl_gamma 4.5 log_k 4.04 -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 # Enthalpy of formation: -0 kcal/mol NO2- + Cu+2 = CuNO2+ -llnl_gamma 4 log_k 2.02 -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ # Enthalpy of formation: -0 kcal/mol 2 H2O + Cu+2 = CuO2-2 + 4 H+ -llnl_gamma 4 log_k -39.4497 -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 # Enthalpy of formation: -0 kcal/mol H2O + Cu+2 = CuOH+ + H+ -llnl_gamma 4 log_k -7.2875 -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ # Enthalpy of formation: -0 kcal/mol HPO4-2 + Cu+2 = CuPO4- + H+ -llnl_gamma 4 log_k -2.4718 -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- # Enthalpy of formation: -0 kcal/mol SO4-2 + Cu+2 = CuSO4 -llnl_gamma 0 log_k 2.36 -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 # Enthalpy of formation: -0 kcal/mol 2 HAcetate + Dy+3 = Dy(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 2.7507e-3 -1.75e+3 7.9356e+0 6.8668e+5 # -Range: 0-300 3 HAcetate + Dy+3 = Dy(Acetate)3 + 3 H+ -llnl_gamma 3 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+1 6.2065e-3 -2.8937e+3 5.0176e+0 1.0069e+6 # -Range: 0-300 2 HCO3- + Dy+3 = Dy(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.4576 -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Dy+3 = Dy(HPO4)2- -llnl_gamma 4 log_k 9.8 -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 HPO4-2 + Dy+3 = Dy(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + Dy+3 = Dy(SO4)2- -llnl_gamma 4 log_k 5 -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- # Enthalpy of formation: -0 kcal/mol Dy+3 + HAcetate = DyAcetate+2 + 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+1 1.7329e-3 -9.4636e+2 4.09e+0 3.6282e+5 # -Range: 0-300 HCO3- + Dy+3 = DyCO3+ + H+ -llnl_gamma 4 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+2 5.4342e-2 -6.9953e+3 -9.3949e+1 -1.0922e+2 # -Range: 0-300 Dy+3 + Cl- = DyCl+2 -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+1 3.7129e-2 -1.3839e+3 -3.0432e+1 -2.1615e+1 # -Range: 0-300 2 Cl- + Dy+3 = DyCl2+ -llnl_gamma 4 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+2 7.7901e-2 -4.3528e+3 -7.9735e+1 -6.7978e+1 # -Range: 0-300 3 Cl- + Dy+3 = DyCl3 -llnl_gamma 3 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+2 1.2471e-1 -9.0651e+3 -1.5147e+2 -1.4156e+2 # -Range: 0-300 4 Cl- + Dy+3 = DyCl4- -llnl_gamma 4 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+2 1.2288e-1 -9.2351e+3 -1.6078e+2 -1.4422e+2 # -Range: 0-300 F- + Dy+3 = DyF+2 -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 9.112e+1 4.1193e-2 -2.3302e+3 -3.6734e+1 -3.6388e+1 # -Range: 0-300 2 F- + Dy+3 = DyF2+ -llnl_gamma 4 log_k 8.151 -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ # Enthalpy of formation: -323.8 kcal/mol -analytic 2.1325e+2 8.2483e-2 -4.5864e+3 -8.6587e+1 -7.1629e+1 # -Range: 0-300 3 F- + Dy+3 = DyF3 -llnl_gamma 3 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+2 1.3143e-1 -8.5607e+3 -1.6056e+2 -1.337e+2 # -Range: 0-300 4 F- + Dy+3 = DyF4- -llnl_gamma 4 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+2 1.2922e-1 -7.4445e+3 -1.6867e+2 -1.1629e+2 # -Range: 0-300 HPO4-2 + H+ + Dy+3 = DyH2PO4+2 -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+1 6.2578e-2 7.1784e+2 -4.4383e+1 1.1172e+1 # -Range: 0-300 HCO3- + Dy+3 = DyHCO3+2 -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+1 3.0703e-2 3.9229e+2 -1.5036e+1 6.1127e+0 # -Range: 0-300 HPO4-2 + Dy+3 = DyHPO4+ -llnl_gamma 4 log_k 5.8 -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ # Enthalpy of formation: -0 kcal/mol NO3- + Dy+3 = DyNO3+2 -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+0 2.4556e-2 2.5866e+3 -8.9975e+0 4.0359e+1 # -Range: 0-300 H2O + Dy+3 = DyO+ + 2 H+ -llnl_gamma 4 log_k -16.1171 -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ # Enthalpy of formation: -209 kcal/mol -analytic 1.9069e+2 3.0358e-2 -1.3796e+4 -6.8532e+1 -2.1532e+2 # -Range: 0-300 2 H2O + Dy+3 = DyO2- + 4 H+ -llnl_gamma 4 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+1 4.4204e-4 -1.357e+4 -2.4546e+1 -4.232e+5 # -Range: 0-300 2 H2O + Dy+3 = DyO2H + 3 H+ -llnl_gamma 3 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+2 4.6004e-2 -2.2868e+4 -1.2027e+2 -3.5693e+2 # -Range: 0-300 H2O + Dy+3 = DyOH+2 + 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+1 1.2473e-2 -6.2419e+3 -2.4841e+1 -9.742e+1 # -Range: 0-300 HPO4-2 + Dy+3 = DyPO4 + H+ -llnl_gamma 3 log_k 0.1782 -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 # Enthalpy of formation: -0 kcal/mol SO4-2 + Dy+3 = DySO4+ -llnl_gamma 4 log_k 3.643 -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ # Enthalpy of formation: -379 kcal/mol -analytic 3.0672e+2 8.6459e-2 -9.0386e+3 -1.2063e+2 -1.4113e+2 # -Range: 0-300 2 HAcetate + Er+3 = Er(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 1.4715e-3 -1.0556e+3 9.1586e+0 6.1669e+5 # -Range: 0-300 3 HAcetate + Er+3 = Er(Acetate)3 + 3 H+ -llnl_gamma 3 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+1 5.974e-3 -2.0489e+3 3.3624e+0 8.8933e+5 # -Range: 0-300 2 HCO3- + Er+3 = Er(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.2576 -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Er+3 = Er(HPO4)2- -llnl_gamma 4 log_k 10 -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 HPO4-2 + Er+3 = Er(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + Er+3 = Er(SO4)2- -llnl_gamma 4 log_k 5 -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- # Enthalpy of formation: -0 kcal/mol Er+3 + HAcetate = ErAcetate+2 + 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+1 1.5558e-3 -8.5344e+2 3.5918e+0 3.4888e+5 # -Range: 0-300 HCO3- + Er+3 = ErCO3+ + H+ -llnl_gamma 4 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+2 5.4549e-2 -6.9433e+3 -9.4373e+1 -1.0841e+2 # -Range: 0-300 Er+3 + Cl- = ErCl+2 -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+1 3.7462e-2 -1.53e+3 -3.2257e+1 -2.3896e+1 # -Range: 0-300 2 Cl- + Er+3 = ErCl2+ -llnl_gamma 4 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+2 7.8907e-2 -4.8271e+3 -8.4835e+1 -7.5382e+1 # -Range: 0-300 3 Cl- + Er+3 = ErCl3 -llnl_gamma 3 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+2 1.2757e-1 -1.0045e+4 -1.6244e+2 -1.5686e+2 # -Range: 0-300 4 Cl- + Er+3 = ErCl4- -llnl_gamma 4 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+2 1.2627e-1 -1.0669e+4 -1.7677e+2 -1.666e+2 # -Range: 0-300 F- + Er+3 = ErF+2 -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+1 4.1707e-2 -2.6028e+3 -3.8805e+1 -4.0643e+1 # -Range: 0-300 2 F- + Er+3 = ErF2+ -llnl_gamma 4 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+2 8.3842e-2 -5.2174e+3 -9.2172e+1 -8.1481e+1 # -Range: 0-300 3 F- + Er+3 = ErF3 -llnl_gamma 3 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+2 1.3425e-1 -9.7064e+3 -1.7148e+2 -1.5158e+2 # -Range: 0-300 4 F- + Er+3 = ErF4- -llnl_gamma 4 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+2 1.3372e-1 -9.1895e+3 -1.8636e+2 -1.4353e+2 # -Range: 0-300 HPO4-2 + H+ + Er+3 = ErH2PO4+2 -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+2 6.2786e-2 6.359e+2 -4.6029e+1 9.892e+0 # -Range: 0-300 HCO3- + Er+3 = ErHCO3+2 -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 3.245e+1 3.0822e-2 3.1601e+2 -1.6528e+1 4.9212e+0 # -Range: 0-300 HPO4-2 + Er+3 = ErHPO4+ -llnl_gamma 4 log_k 5.9 -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ # Enthalpy of formation: -0 kcal/mol NO3- + Er+3 = ErNO3+2 -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+1 2.471e-2 2.5752e+3 -1.0596e+1 4.0181e+1 # -Range: 0-300 H2O + Er+3 = ErO+ + 2 H+ -llnl_gamma 4 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+2 2.8655e-2 -1.3134e+4 -6.305e+1 -2.0499e+2 # -Range: 0-300 2 H2O + Er+3 = ErO2- + 4 H+ -llnl_gamma 4 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+2 9.1241e-3 -1.8521e+4 -4.974e+1 -2.8905e+2 # -Range: 0-300 2 H2O + Er+3 = ErO2H + 3 H+ -llnl_gamma 3 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+2 4.4381e-2 -2.1821e+4 -1.1287e+2 -3.4059e+2 # -Range: 0-300 H2O + Er+3 = ErOH+2 + 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+1 1.0986e-2 -5.6684e+3 -1.9867e+1 -8.8467e+1 # -Range: 0-300 HPO4-2 + Er+3 = ErPO4 + H+ -llnl_gamma 3 log_k 0.3782 -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 # Enthalpy of formation: -0 kcal/mol SO4-2 + Er+3 = ErSO4+ -llnl_gamma 4 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+2 8.5667e-2 -8.9667e+3 -1.1942e+2 -1.4001e+2 # -Range: 0-300 2 HAcetate + Eu+3 = Eu(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 1.5772e-3 -1.1008e+3 7.9899e+0 5.6652e+5 # -Range: 0-300 3 HAcetate + Eu+3 = Eu(Acetate)3 + 3 H+ -llnl_gamma 3 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 -3.747e+1 1.9276e-3 -1.0318e+3 9.7078e+0 7.4558e+5 # -Range: 0-300 2 HCO3- + Eu+3 = Eu(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.3993 -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- # Enthalpy of formation: -0 kcal/mol 3 HCO3- + Eu+3 = Eu(CO3)3-3 + 3 H+ -llnl_gamma 4 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 HPO4-2 + Eu+3 = Eu(HPO4)2- -llnl_gamma 4 log_k 9.6 -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 H2O + HCO3- + Eu+3 = Eu(OH)2CO3- + 3 H+ -llnl_gamma 4 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 HPO4-2 + Eu+3 = Eu(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + Eu+3 = Eu(SO4)2- -llnl_gamma 4 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+2 1.2285e-1 -1.34e+4 -1.7697e+2 -2.0922e+2 # -Range: 0-300 2 H2O + 2 Eu+3 = Eu2(OH)2+4 + 2 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 Eu+3 + Br- = EuBr+2 -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 Br- + Eu+3 = EuBr2+ -llnl_gamma 4 log_k 0.2145 -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ # Enthalpy of formation: -0 kcal/mol Eu+3 + BrO3- = EuBrO3+2 -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 Eu+3 + HAcetate = EuAcetate+2 + 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 -1.509e+1 1.0352e-3 -6.4435e+2 4.6225e+0 3.1649e+5 # -Range: 0-300 HCO3- + Eu+3 = EuCO3+ + H+ -llnl_gamma 4 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+2 5.3819e-2 -6.9908e+3 -9.3137e+1 -1.0915e+2 # -Range: 0-300 Eu+2 + Cl- = EuCl+ -llnl_gamma 4 log_k 0.3819 -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ # Enthalpy of formation: -164 kcal/mol -analytic 6.8695e+1 3.7619e-2 -1.0809e+3 -3.0665e+1 -1.6887e+1 # -Range: 0-300 Eu+3 + Cl- = EuCl+2 -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+1 3.7878e-2 -1.7895e+3 -3.4041e+1 -2.7947e+1 # -Range: 0-300 2 Cl- + Eu+2 = EuCl2 -llnl_gamma 3 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+2 6.7132e-2 -7.0448e+2 -4.8928e+1 -1.1024e+1 # -Range: 0-300 2 Cl- + Eu+3 = EuCl2+ -llnl_gamma 4 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+2 8.0336e-2 -5.5499e+3 -9.0087e+1 -8.6665e+1 # -Range: 0-300 3 Cl- + Eu+3 = EuCl3 -llnl_gamma 3 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+2 1.289e-1 -1.1288e+4 -1.7043e+2 -1.7627e+2 # -Range: 0-300 3 Cl- + Eu+2 = EuCl3- -llnl_gamma 4 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+1 6.4683e-2 3.7299e+3 -1.6672e+1 5.8196e+1 # -Range: 0-300 4 Cl- + Eu+3 = EuCl4- -llnl_gamma 4 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+2 1.3081e-1 -1.295e+4 -1.9302e+2 -2.0222e+2 # -Range: 0-300 4 Cl- + Eu+2 = EuCl4-2 -llnl_gamma 4 log_k 2.847 -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 # Enthalpy of formation: -290.6 kcal/mol -analytic -1.2842e+2 5.0789e-2 9.8815e+3 3.3565e+1 1.5423e+2 # -Range: 0-300 F- + Eu+2 = EuF+ -llnl_gamma 4 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+1 3.5839e-2 -1.366e+3 -2.8223e+1 -2.1333e+1 # -Range: 0-300 F- + Eu+3 = EuF+2 -llnl_gamma 4.5 log_k 4.442 -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 # Enthalpy of formation: -219.2 kcal/mol -analytic 1.0063e+2 4.1834e-2 -2.7355e+3 -4.0195e+1 -4.2714e+1 # -Range: 0-300 2 F- + Eu+2 = EuF2 -llnl_gamma 3 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+2 7.1705e-2 -1.7998e+3 -5.576e+1 -2.8121e+1 # -Range: 0-300 2 F- + Eu+3 = EuF2+ -llnl_gamma 4 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+2 8.4714e-2 -5.7702e+3 -9.664e+1 -9.0109e+1 # -Range: 0-300 3 F- + Eu+3 = EuF3 -llnl_gamma 3 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+2 1.356e-1 -1.0801e+4 -1.7951e+2 -1.6867e+2 # -Range: 0-300 3 F- + Eu+2 = EuF3- -llnl_gamma 4 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+1 5.5972e-2 4.4573e+3 -2.2782e+0 6.9558e+1 # -Range: 0-300 4 F- + Eu+3 = EuF4- -llnl_gamma 4 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+2 1.3629e-1 -1.1092e+4 -1.9952e+2 -1.7323e+2 # -Range: 0-300 4 F- + Eu+2 = EuF4-2 -llnl_gamma 4 log_k -2.8294 -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 # Enthalpy of formation: -455.7 kcal/mol -analytic -1.873e+2 3.9237e-2 1.2303e+4 5.3179e+1 1.9204e+2 # -Range: 0-300 HPO4-2 + H+ + Eu+3 = EuH2PO4+2 -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+2 6.3416e-2 2.7202e+2 -4.8113e+1 4.2122e+0 # -Range: 0-300 HCO3- + Eu+3 = EuHCO3+2 -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+1 3.1608e-2 -9.8731e+1 -1.8875e+1 -1.5524e+0 # -Range: 0-300 HPO4-2 + Eu+3 = EuHPO4+ -llnl_gamma 4 log_k 5.7 -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ # Enthalpy of formation: -0 kcal/mol IO3- + Eu+3 = EuIO3+2 -llnl_gamma 4.5 log_k 2.156 -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 # Enthalpy of formation: -814.927 kJ/mol -analytic 1.497e+2 4.7369e-2 -4.1559e+3 -5.9687e+1 -6.4893e+1 # -Range: 0-300 NO3- + Eu+3 = EuNO3+2 -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+1 2.5467e-2 2.2683e+3 -1.281e+1 3.5389e+1 # -Range: 0-300 H2O + Eu+3 = EuO+ + 2 H+ -llnl_gamma 4 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+2 3.0194e-2 -1.3836e+4 -6.777e+1 -2.1595e+2 # -Range: 0-300 2 H2O + Eu+3 = EuO2- + 4 H+ -llnl_gamma 4 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+1 3.7089e-4 -1.3587e+4 -2.3859e+1 -4.6713e+5 # -Range: 0-300 2 H2O + Eu+3 = EuO2H + 3 H+ -llnl_gamma 3 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+2 5.3868e-2 -2.4034e+4 -1.3272e+2 -3.7514e+2 # -Range: 0-300 2 HCO3- + H2O + Eu+3 = EuOH(CO3)2-2 + 3 H+ -llnl_gamma 4 log_k -15.176 -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 # Enthalpy of formation: -0 kcal/mol H2O + Eu+3 = EuOH+2 + 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+1 1.2066e-2 -6.1871e+3 -2.3617e+1 -9.6563e+1 # -Range: 0-300 HCO3- + H2O + Eu+3 = EuOHCO3 + 2 H+ -llnl_gamma 3 log_k -8.4941 -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 # Enthalpy of formation: -0 kcal/mol HPO4-2 + Eu+3 = EuPO4 + H+ -llnl_gamma 3 log_k -0.1218 -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 # Enthalpy of formation: -0 kcal/mol SO4-2 + Eu+3 = EuSO4+ -llnl_gamma 4 log_k 3.643 -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ # Enthalpy of formation: -347.2 kcal/mol -analytic 3.0587e+2 8.6208e-2 -9.0387e+3 -1.2026e+2 -1.4113e+2 # -Range: 0-300 2 HAcetate + Fe+2 = Fe(Acetate)2 + 2 H+ -llnl_gamma 3 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+1 1.3901e-3 -1.6908e+3 8.6283e+0 6.0125e+5 # -Range: 0-300 2 H2O + Fe+2 = Fe(OH)2 + 2 H+ -llnl_gamma 3 log_k -20.6 -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 # Enthalpy of formation: -0 kcal/mol 2 H2O + Fe+3 = Fe(OH)2+ + 2 H+ -llnl_gamma 4 log_k -5.67 -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ # Enthalpy of formation: -0 kcal/mol 3 H2O + Fe+3 = Fe(OH)3 + 3 H+ -llnl_gamma 3 log_k -12 -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 # Enthalpy of formation: -0 kcal/mol 3 H2O + Fe+2 = Fe(OH)3- + 3 H+ -llnl_gamma 4 log_k -31 -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- # Enthalpy of formation: -0 kcal/mol 4 H2O + Fe+3 = Fe(OH)4- + 4 H+ -llnl_gamma 4 log_k -21.6 -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- # Enthalpy of formation: -0 kcal/mol 4 H2O + Fe+2 = Fe(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -46 -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 # Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Fe+3 = Fe(SO4)2- -llnl_gamma 4 log_k 3.2137 -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- # Enthalpy of formation: -0 kcal/mol 2 H2O + 2 Fe+3 = Fe2(OH)2+4 + 2 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 H2O + 3 Fe+3 = Fe3(OH)4+5 + 4 H+ -llnl_gamma 6 log_k -6.3 -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 # Enthalpy of formation: -0 kcal/mol Fe+2 + HAcetate = FeAcetate+ + H+ -llnl_gamma 4 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+1 9.6253e-4 -7.531e+2 4.0135e+0 2.3416e+5 # -Range: 0-300 HCO3- + Fe+2 = FeCO3 + H+ -llnl_gamma 3 log_k -5.5988 -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 # Enthalpy of formation: -0 kcal/mol HCO3- + Fe+3 = FeCO3+ + H+ -llnl_gamma 4 log_k -0.6088 -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ # Enthalpy of formation: -188.748 kcal/mol -analytic 1.71e+2 8.0413e-2 -4.3217e+2 -7.8449e+1 -6.7948e+0 # -Range: 0-300 Fe+2 + Cl- = FeCl+ -llnl_gamma 4 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+1 3.7755e-2 -1.4765e+3 -3.5918e+1 -2.3064e+1 # -Range: 0-300 Fe+3 + Cl- = FeCl+2 -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+2 5.9436e-2 -5.1913e+3 -6.5852e+1 -8.1053e+1 # -Range: 0-300 2 Cl- + Fe+2 = FeCl2 -llnl_gamma 3 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+2 7.807e-2 -4.1048e+3 -8.2292e+1 -6.4108e+1 # -Range: 0-300 2 Cl- + Fe+3 = FeCl2+ -llnl_gamma 4 log_k 2.13 -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ # Enthalpy of formation: -0 kcal/mol 4 Cl- + Fe+3 = FeCl4- -llnl_gamma 4 log_k -0.79 -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- # Enthalpy of formation: -0 kcal/mol 4 Cl- + Fe+2 = FeCl4-2 -llnl_gamma 4 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+2 -6.0086e-3 9.7979e+3 8.4084e+1 1.5296e+2 # -Range: 0-300 Fe+2 + F- = FeF+ -llnl_gamma 4 log_k 1.36 -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ # Enthalpy of formation: -0 kcal/mol Fe+3 + F- = FeF+2 -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+2 6.3754e-2 -4.3166e+3 -7.1052e+1 -6.7408e+1 # -Range: 0-300 2 F- + Fe+3 = FeF2+ -llnl_gamma 4 log_k 8.3498 -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ # Enthalpy of formation: -696.298 kJ/mol -analytic 2.908e+2 1.0393e-1 -7.2118e+3 -1.1688e+2 -1.1262e+2 # -Range: 0-300 HPO4-2 + H+ + Fe+2 = FeH2PO4+ -llnl_gamma 4 log_k 2.7 -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ # Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + Fe+3 = FeH2PO4+2 -llnl_gamma 4.5 log_k 4.17 -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 # Enthalpy of formation: -0 kcal/mol HCO3- + Fe+2 = FeHCO3+ -llnl_gamma 4 log_k 2.72 -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ # Enthalpy of formation: -0 kcal/mol HPO4-2 + Fe+2 = FeHPO4 -llnl_gamma 3 log_k 3.6 -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 # Enthalpy of formation: -0 kcal/mol HPO4-2 + Fe+3 = FeHPO4+ -llnl_gamma 4 log_k 10.18 -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ # Enthalpy of formation: -0 kcal/mol NO2- + Fe+3 = FeNO2+2 -llnl_gamma 4.5 log_k 3.15 -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 # Enthalpy of formation: -0 kcal/mol NO3- + Fe+3 = FeNO3+2 -llnl_gamma 4.5 log_k 1 -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 # Enthalpy of formation: -0 kcal/mol H2O + Fe+2 = FeOH+ + H+ -llnl_gamma 4 log_k -9.5 -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ # Enthalpy of formation: -0 kcal/mol H2O + Fe+3 = FeOH+2 + 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 HPO4-2 + Fe+2 = FePO4- + H+ -llnl_gamma 4 log_k -4.3918 -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- # Enthalpy of formation: -0 kcal/mol SO4-2 + Fe+2 = FeSO4 -llnl_gamma 3 log_k 2.2 -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 # Enthalpy of formation: -0 kcal/mol SO4-2 + Fe+3 = FeSO4+ -llnl_gamma 4 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+2 1.008e-1 -6.0977e+3 -1.0483e+2 -9.5223e+1 # -Range: 0-300 2 HAcetate + Gd+3 = Gd(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 1.2995e-4 -4.3494e+2 1.3677e+1 5.1224e+5 # -Range: 0-300 3 HAcetate + Gd+3 = Gd(Acetate)3 + 3 H+ -llnl_gamma 3 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+1 -5.0939e-3 1.2268e+3 2.8513e+1 6.0745e+5 # -Range: 0-300 2 HCO3- + Gd+3 = Gd(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.5576 -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Gd+3 = Gd(HPO4)2- -llnl_gamma 4 log_k 9.6 -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 HPO4-2 + Gd+3 = Gd(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + Gd+3 = Gd(SO4)2- -llnl_gamma 4 log_k 5.1 -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- # Enthalpy of formation: -0 kcal/mol Gd+3 + HAcetate = GdAcetate+2 + 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+1 1.666e-3 -7.5206e+2 4.2614e+0 3.1187e+5 # -Range: 0-300 HCO3- + Gd+3 = GdCO3+ + H+ -llnl_gamma 4 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+2 5.41e-2 -7.0746e+3 -9.3413e+1 -1.1046e+2 # -Range: 0-300 Gd+3 + Cl- = GdCl+2 -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 8.075e+1 3.8524e-2 -1.8591e+3 -3.4621e+1 -2.9034e+1 # -Range: 0-300 2 Cl- + Gd+3 = GdCl2+ -llnl_gamma 4 log_k -0.0425 -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ # Enthalpy of formation: -239 kcal/mol -analytic 2.1754e+2 8.0996e-2 -5.6121e+3 -9.0067e+1 -8.7635e+1 # -Range: 0-300 3 Cl- + Gd+3 = GdCl3 -llnl_gamma 3 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+2 1.2829e-1 -1.123e+4 -1.677e+2 -1.7535e+2 # -Range: 0-300 4 Cl- + Gd+3 = GdCl4- -llnl_gamma 4 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+2 1.3157e-1 -1.3068e+4 -1.9118e+2 -2.0405e+2 # -Range: 0-300 Gd+3 + F- = GdF+2 -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 1.006e+2 4.2181e-2 -2.6024e+3 -4.0347e+1 -4.0637e+1 # -Range: 0-300 2 F- + Gd+3 = GdF2+ -llnl_gamma 4 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+2 8.4732e-2 -5.495e+3 -9.5689e+1 -8.5815e+1 # -Range: 0-300 3 F- + Gd+3 = GdF3 -llnl_gamma 3 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+2 1.35e-1 -1.0377e+4 -1.768e+2 -1.6205e+2 # -Range: 0-300 4 F- + Gd+3 = GdF4- -llnl_gamma 4 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+2 1.3534e-1 -1.0586e+4 -1.9501e+2 -1.6533e+2 # -Range: 0-300 HPO4-2 + H+ + Gd+3 = GdH2PO4+2 -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+2 6.4124e-2 1.3451e+2 -4.8758e+1 2.066e+0 # -Range: 0-300 HCO3- + Gd+3 = GdHCO3+2 -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+1 3.2521e-2 -2.3475e+2 -1.9864e+1 -3.6757e+0 # -Range: 0-300 HPO4-2 + Gd+3 = GdHPO4+ -llnl_gamma 4 log_k -185.109 -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ # Enthalpy of formation: -0 kcal/mol NO3- + Gd+3 = GdNO3+2 -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+1 2.6372e-2 1.8785e+3 -1.3723e+1 2.9306e+1 # -Range: 0-300 H2O + Gd+3 = GdO+ + 2 H+ -llnl_gamma 4 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+2 3.2521e-2 -1.4547e+4 -7.4048e+1 -2.2705e+2 # -Range: 0-300 2 H2O + Gd+3 = GdO2- + 4 H+ -llnl_gamma 4 log_k -34.4333 -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- # Enthalpy of formation: -233 kcal/mol -analytic 1.2067e+2 6.6276e-3 -1.5531e+4 -4.0448e+1 -4.3587e+5 # -Range: 0-300 2 H2O + Gd+3 = GdO2H + 3 H+ -llnl_gamma 3 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+2 4.7938e-2 -2.4275e+4 -1.2988e+2 -3.7889e+2 # -Range: 0-300 H2O + Gd+3 = GdOH+2 + 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+1 1.4153e-2 -6.8229e+3 -2.9301e+1 -1.0649e+2 # -Range: 0-300 HPO4-2 + Gd+3 = GdPO4 + H+ -llnl_gamma 3 log_k -0.1218 -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 # Enthalpy of formation: -0 kcal/mol SO4-2 + Gd+3 = GdSO4+ -llnl_gamma 4 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+2 8.6798e-2 -1.1246e+4 -1.2109e+2 -1.7557e+2 # -Range: 0-300 O_phthalate-2 + H+ = H(O_phthalate)- -llnl_gamma 4 log_k 5.408 -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- # Enthalpy of formation: -0 kcal/mol 2 H+ + CrO4-2 = H2CrO4 -llnl_gamma 3 log_k 5.175 -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 # Enthalpy of formation: -200.364 kcal/mol -analytic 4.2958e+2 1.4939e-1 -1.1474e+4 -1.7396e+2 -1.9499e+2 # -Range: 0-200 2 H+ + 2 F- = H2F2 -llnl_gamma 3 log_k 6.768 -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O -llnl_gamma 4 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+2 6.7021e-2 -2.8329e+3 -5.9251e+1 -4.4248e+1 # -Range: 0-300 3 H+ + HPO4-2 + F- = H2PO3F + H2O -llnl_gamma 3 log_k 12.1047 -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F # Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ = H2PO4- -llnl_gamma 4 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+1 3.4077e-2 -1.0431e+3 -3.297e+1 -1.6301e+1 # -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 HS- + H+ = H2S -llnl_gamma 3 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+1 2.8727e-2 1.3477e+3 -1.8331e+1 2.1018e+1 # -Range: 0-300 2 H+ + SO3-2 = H2SO3 -llnl_gamma 3 log_k 9.2132 -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 # Enthalpy of formation: -0 kcal/mol 2 H+ + SO4-2 = H2SO4 -llnl_gamma 3 log_k -1.0209 -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 # Enthalpy of formation: -0 kcal/mol 2 H+ + Se-2 = H2Se -llnl_gamma 3 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+2 1.2855e-1 -5.59e+3 -1.4946e+2 -9.5054e+1 # -Range: 0-200 2 H+ + SeO3-2 = H2SeO3 -llnl_gamma 3 log_k 9.8589 -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 # Enthalpy of formation: -507.469 kJ/mol -analytic 2.785e+2 1.046e-1 -5.4934e+3 -1.1371e+2 -9.3383e+1 # -Range: 0-200 2 H2O + SiO2 = H2SiO4-2 + 2 H+ -llnl_gamma 4 log_k -22.96 -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 # Enthalpy of formation: -0 kcal/mol 2 H+ + TcO4-2 = H2TcO4 -llnl_gamma 3 log_k 9.0049 -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 # Enthalpy of formation: -0 kcal/mol 2 H2O + VO2+ = H2VO4- + 2 H+ -llnl_gamma 4 log_k -7.0922 -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- # Enthalpy of formation: -0 kcal/mol -analytic 1.7105e+1 -1.7503e-2 -4.2671e+3 -1.891e+0 -6.6589e+1 # -Range: 0-300 H2AsO4- + H+ = H3AsO4 -llnl_gamma 3 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+2 4.6288e-2 -3.5868e+3 -5.656e+1 -6.0957e+1 # -Range: 0-200 3 H+ + 2 HPO4-2 = H3P2O7- + H2O -llnl_gamma 4 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+2 1.0161e-1 -4.3723e+3 -9.405e+1 -6.8295e+1 # -Range: 0-300 2 H+ + HPO4-2 = H3PO4 -llnl_gamma 3 log_k 9.3751 -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 # Enthalpy of formation: -307.92 kcal/mol -analytic 1.838e+2 6.732e-2 -3.7792e+3 -7.3463e+1 -5.9025e+1 # -Range: 0-300 8 H2O + 4 SiO2 = H4(H2SiO4)4-4 + 4 H+ -llnl_gamma 4 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 H+ + 2 HPO4-2 = H4P2O7 + H2O -llnl_gamma 3 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+2 2.4309e-1 -1.6165e+4 -2.7989e+2 -2.7475e+2 # -Range: 0-200 8 H2O + 4 SiO2 = H6(H2SiO4)4-2 + 2 H+ -llnl_gamma 4 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 H2O + Al+3 = HAlO2 + 3 H+ -llnl_gamma 3 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+1 1.998e-2 -7.7847e+3 -1.547e+1 -1.2149e+2 # -Range: 0-300 H2AsO3- + H+ = HAsO2 + H2O -llnl_gamma 3 log_k 9.2792 -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 # Enthalpy of formation: -0 kcal/mol -analytic 3.129e+2 9.3052e-2 -6.5052e+3 -1.251e+2 -1.1058e+2 # -Range: 0-200 H2AsO4- + H+ + F- = HAsO3F- + H2O -llnl_gamma 4 log_k 46.1158 -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- # Enthalpy of formation: -0 kcal/mol H2AsO4- = HAsO4-2 + H+ -llnl_gamma 4 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+1 -3.463e-2 1.1829e+3 3.3997e+1 1.8483e+1 # -Range: 0-300 3 H+ + 2 HS- + H2AsO3- = HAsS2 + 3 H2O -llnl_gamma 3 log_k 30.4803 -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 # Enthalpy of formation: -0 kcal/mol H+ + BrO- = HBrO -llnl_gamma 3 log_k 8.3889 -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO # Enthalpy of formation: -0 kcal/mol H+ + Cyanide- = HCyanide -llnl_gamma 3 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+1 2.3105e-2 3.3038e+3 -7.7786e+0 5.155e+1 # -Range: 0-300 H+ + Cl- = HCl -llnl_gamma 3 log_k -0.67 -delta_H 0 # Not possible to calculate enthalpy of reaction HCl # Enthalpy of formation: -0 kcal/mol -analytic 4.1893e+2 1.1103e-1 -1.1784e+4 -1.6697e+2 -1.84e+2 # -Range: 0-300 H+ + ClO- = HClO -llnl_gamma 3 log_k 7.5692 -delta_H 0 # Not possible to calculate enthalpy of reaction HClO # Enthalpy of formation: -0 kcal/mol H+ + ClO2- = HClO2 -llnl_gamma 3 log_k 3.1698 -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 # Enthalpy of formation: -0 kcal/mol 2 H2O + Co+2 = HCoO2- + 3 H+ -llnl_gamma 4 log_k -21.243 -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- # Enthalpy of formation: -0 kcal/mol H+ + CrO4-2 = HCrO4- -llnl_gamma 4 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+1 3.274e-2 1.84e+2 -1.9722e+1 2.8578e+0 # -Range: 0-300 H+ + F- = HF -llnl_gamma 3 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+1 3.2861e-2 -2.3026e+3 -3.4559e+1 -3.5956e+1 # -Range: 0-300 2 F- + H+ = HF2- -llnl_gamma 4 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+2 4.0866e-2 -4.6776e+3 -5.5574e+1 -7.3032e+1 # -Range: 0-300 IO3- + H+ = HIO3 -llnl_gamma 3 log_k 0.4915 -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 # Enthalpy of formation: -0 kcal/mol N3- + H+ = HN3 -llnl_gamma 3 log_k 4.7001 -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 # Enthalpy of formation: 260.14 kJ/mol -analytic 6.9976e+1 2.4359e-2 -7.1947e+2 -2.8339e+1 -1.2242e+1 # -Range: 0-200 NO2- + H+ = HNO2 -llnl_gamma 3 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+0 -1.1603e-4 0e+0 0e+0 1.1569e+5 # -Range: 0-200 NO3- + H+ = HNO3 -llnl_gamma 3 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+1 3.4866e-2 -3.0975e+3 -4.083e+1 -4.8363e+1 # -Range: 0-300 2 HPO4-2 + H+ = HP2O7-3 + H2O -llnl_gamma 4 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+2 1.5438e-1 -8.7071e+3 -1.6283e+2 -1.3598e+2 # -Range: 0-300 2 H+ + HPO4-2 + F- = HPO3F- + H2O -llnl_gamma 4 log_k 11.2988 -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- # Enthalpy of formation: -0 kcal/mol RuO4 + H2O = HRuO5- + H+ -llnl_gamma 4 log_k -11.5244 -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- # Enthalpy of formation: -0 kcal/mol H+ + S2O3-2 = HS2O3- -llnl_gamma 4 log_k 1.0139 -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- # Enthalpy of formation: -0 kcal/mol SO3-2 + H+ = HSO3- -llnl_gamma 4 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+1 3.3623e-2 -5.012e+2 -2.304e+1 -7.8373e+0 # -Range: 0-300 SO4-2 + H+ = HSO4- -llnl_gamma 4 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+1 3.0368e-2 -1.1558e+3 -2.1335e+1 -1.8051e+1 # -Range: 0-300 4 HS- + 3 H+ + 2 Sb(OH)3 = HSb2S4- + 6 H2O -llnl_gamma 4 log_k 50.61 -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- # Enthalpy of formation: -0 kcal/mol -analytic 1.754e+2 8.2177e-2 1.0786e+4 -7.4874e+1 1.6826e+2 # -Range: 0-300 SeO3-2 + H+ = HSeO3- -llnl_gamma 4 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+1 3.225e-2 2.9603e+2 -2.1711e+1 4.6044e+0 # -Range: 0-300 SeO4-2 + H+ = HSeO4- -llnl_gamma 4 log_k 1.9058 -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- # Enthalpy of formation: -139 kcal/mol -analytic 1.416e+2 3.9801e-2 -4.5392e+3 -5.5088e+1 -7.0872e+1 # -Range: 0-300 SiO2 + H2O = HSiO3- + H+ -llnl_gamma 4 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+1 -2.4872e-2 -1.2707e+4 -1.4681e+1 1.0853e+6 # -Range: 0-300 TcO4-2 + H+ = HTcO4- -llnl_gamma 4 log_k 8.7071 -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- # Enthalpy of formation: -0 kcal/mol 2 H2O + VO2+ = HVO4-2 + 3 H+ -llnl_gamma 4 log_k -15.1553 -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 # Enthalpy of formation: -0 kcal/mol -analytic -7.066e+1 -5.2457e-2 -3.538e+3 3.3534e+1 -5.5186e+1 # -Range: 0-300 5 H2O + Hf+4 = Hf(OH)5- + 5 H+ -llnl_gamma 4 log_k -17.1754 -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- # Enthalpy of formation: -0 kcal/mol Hf+4 + H2O = HfOH+3 + H+ -llnl_gamma 5 log_k -0.2951 -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 # Enthalpy of formation: -0 kcal/mol 2 HAcetate + Hg+2 = Hg(Acetate)2 + 2 H+ -llnl_gamma 3 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+1 2.7774e-3 -3.25e+3 7.7351e+0 9.1508e+5 # -Range: 0-300 3 HAcetate + Hg+2 = Hg(Acetate)3- + 3 H+ -llnl_gamma 4 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+1 -2.0392e-3 -1.2866e+4 -3.2932e+0 2.3073e+6 # -Range: 0-300 Hg+2 + HAcetate = HgAcetate+ + H+ -llnl_gamma 4 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+1 1.9446e-3 -2.6676e+2 5.1978e+0 2.9805e+5 # -Range: 0-300 2 HAcetate + Ho+3 = Ho(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 2.5599e-3 -1.4779e+3 8.0785e+0 6.3736e+5 # -Range: 0-300 3 HAcetate + Ho+3 = Ho(Acetate)3 + 3 H+ -llnl_gamma 3 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+1 -1.1963e-4 -1.8887e+2 1.9796e+1 7.9041e+5 # -Range: 0-300 2 HCO3- + Ho+3 = Ho(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.3576 -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ho+3 = Ho(HPO4)2- -llnl_gamma 4 log_k 9.9 -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ho+3 = Ho(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + Ho+3 = Ho(SO4)2- -llnl_gamma 4 log_k 4.9 -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- # Enthalpy of formation: -0 kcal/mol Ho+3 + HAcetate = HoAcetate+2 + 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+1 1.0753e-3 -6.0695e+2 5.7211e+0 3.3055e+5 # -Range: 0-300 Ho+3 + HCO3- = HoCO3+ + H+ -llnl_gamma 4 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+2 5.4448e-2 -6.9916e+3 -9.4063e+1 -1.0917e+2 # -Range: 0-300 Ho+3 + Cl- = HoCl+2 -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+1 3.7733e-2 -1.5627e+3 -3.2126e+1 -2.4407e+1 # -Range: 0-300 2 Cl- + Ho+3 = HoCl2+ -llnl_gamma 4 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+2 7.9025e-2 -4.7775e+3 -8.3582e+1 -7.4607e+1 # -Range: 0-300 3 Cl- + Ho+3 = HoCl3 -llnl_gamma 3 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+2 1.2638e-1 -9.8339e+3 -1.5809e+2 -1.5356e+2 # -Range: 0-300 4 Cl- + Ho+3 = HoCl4- -llnl_gamma 4 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+2 1.2576e-1 -1.0495e+4 -1.7172e+2 -1.6388e+2 # -Range: 0-300 Ho+3 + F- = HoF+2 -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+1 4.1702e-2 -2.446e+3 -3.8296e+1 -3.8195e+1 # -Range: 0-300 2 F- + Ho+3 = HoF2+ -llnl_gamma 4 log_k 8.2976 -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ # Enthalpy of formation: -326.5 kcal/mol -analytic 2.233e+2 8.3497e-2 -4.9105e+3 -9.0272e+1 -7.669e+1 # -Range: 0-300 3 F- + Ho+3 = HoF3 -llnl_gamma 3 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+2 1.3308e-1 -9.2193e+3 -1.6717e+2 -1.4398e+2 # -Range: 0-300 4 F- + Ho+3 = HoF4- -llnl_gamma 4 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+2 1.3182e-1 -8.5485e+3 -1.7916e+2 -1.3352e+2 # -Range: 0-300 Ho+3 + HPO4-2 + H+ = HoH2PO4+2 -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+2 6.3161e-2 5.516e+2 -4.6035e+1 8.5766e+0 # -Range: 0-300 Ho+3 + HCO3- = HoHCO3+2 -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 3.342e+1 3.1394e-2 1.9804e+2 -1.6859e+1 3.0801e+0 # -Range: 0-300 Ho+3 + HPO4-2 = HoHPO4+ -llnl_gamma 4 log_k 5.8 -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ # Enthalpy of formation: -0 kcal/mol NO3- + Ho+3 = HoNO3+2 -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+1 2.5142e-2 2.3943e+3 -1.065e+1 3.7358e+1 # -Range: 0-300 Ho+3 + H2O = HoO+ + 2 H+ -llnl_gamma 4 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+2 3.0627e-2 -1.3817e+4 -6.8846e+1 -2.1565e+2 # -Range: 0-300 2 H2O + Ho+3 = HoO2- + 4 H+ -llnl_gamma 4 log_k -33.4804 -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- # Enthalpy of formation: -240 kcal/mol -analytic 1.7987e+2 1.2731e-2 -2.0007e+4 -6.0642e+1 -3.1224e+2 # -Range: 0-300 2 H2O + Ho+3 = HoO2H + 3 H+ -llnl_gamma 3 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+2 4.6282e-2 -2.2925e+4 -1.2133e+2 -3.5782e+2 # -Range: 0-300 Ho+3 + H2O = HoOH+2 + 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+1 1.2657e-2 -6.2461e+3 -2.5018e+1 -9.7485e+1 # -Range: 0-300 Ho+3 + HPO4-2 = HoPO4 + H+ -llnl_gamma 3 log_k 0.2782 -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 # Enthalpy of formation: -0 kcal/mol SO4-2 + Ho+3 = HoSO4+ -llnl_gamma 4 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+2 8.6579e-2 -9.0693e+3 -1.2078e+2 -1.4161e+2 # -Range: 0-300 2 HAcetate + K+ = K(Acetate)2- + 2 H+ -llnl_gamma 4 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+2 -4.6369e-2 7.0305e+3 8.4997e+1 1.0977e+2 # -Range: 0-300 K+ + Br- = KBr -llnl_gamma 3 log_k -1.7372 -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr # Enthalpy of formation: -86.32 kcal/mol -analytic 1.132e+2 3.4227e-2 -3.6401e+3 -4.5633e+1 -5.6833e+1 # -Range: 0-300 K+ + HAcetate = KAcetate + H+ -llnl_gamma 3 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-1 -3.2675e-3 -1.7143e+3 -7.1907e-3 1.7726e+5 # -Range: 0-300 K+ + Cl- = KCl -llnl_gamma 3 log_k -1.4946 -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl # Enthalpy of formation: -96.81 kcal/mol -analytic 1.365e+2 3.8405e-2 -4.4014e+3 -5.4421e+1 -6.8721e+1 # -Range: 0-300 K+ + HPO4-2 = KHPO4- -llnl_gamma 4 log_k 0.78 -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- # Enthalpy of formation: -0 kcal/mol SO4-2 + K+ + H+ = KHSO4 -llnl_gamma 3 log_k 0.8136 -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 # Enthalpy of formation: -270.54 kcal/mol -analytic 1.262e+2 5.7349e-2 -3.367e+3 -5.3003e+1 -5.2576e+1 # -Range: 0-300 K+ + I- = KI -llnl_gamma 3 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+2 3.3683e-2 -3.2143e+3 -4.4054e+1 -5.0187e+1 # -Range: 0-300 K+ + H2O = KOH + H+ -llnl_gamma 3 log_k -14.46 -delta_H 0 # Not possible to calculate enthalpy of reaction KOH # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + K+ = KP2O7-3 + H2O -llnl_gamma 4 log_k -1.4286 -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 # Enthalpy of formation: -2516.36 kJ/mol -analytic 4.193e+2 1.4676e-1 -1.1169e+4 -1.7255e+2 -1.7441e+2 # -Range: 0-300 SO4-2 + K+ = KSO4- -llnl_gamma 4 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+1 3.7817e-2 -2.1628e+3 -4.1297e+1 -3.3779e+1 # -Range: 0-300 2 HAcetate + La+3 = La(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 2.8482e-3 -2.2521e+3 2.9108e+0 6.1659e+5 # -Range: 0-300 3 HAcetate + La+3 = La(Acetate)3 + 3 H+ -llnl_gamma 3 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+1 1.2371e-3 -1.5978e+3 8.6343e+0 7.5717e+5 # -Range: 0-300 2 HCO3- + La+3 = La(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.8576 -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + La+3 = La(HPO4)2- -llnl_gamma 4 log_k 8.4 -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + La+3 = La(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + La+3 = La(SO4)2- -llnl_gamma 4 log_k 5.1 -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- # Enthalpy of formation: -0 kcal/mol 2 La+3 + 2 H2O = La2(OH)2+4 + 2 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 H2O + 5 La+3 = La5(OH)9+6 + 9 H+ -llnl_gamma 6 log_k -71.1557 -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 # Enthalpy of formation: -0 kcal/mol La+3 + HAcetate = LaAcetate+2 + 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+1 8.5239e-4 -1.1143e+3 3.3273e+0 3.4305e+5 # -Range: 0-300 La+3 + HCO3- = LaCO3+ + H+ -llnl_gamma 4 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+2 5.2419e-2 -7.1063e+3 -9.1109e+1 -1.1095e+2 # -Range: 0-300 La+3 + Cl- = LaCl+2 -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+1 3.6641e-2 -1.7234e+3 -3.2578e+1 -2.6914e+1 # -Range: 0-300 2 Cl- + La+3 = LaCl2+ -llnl_gamma 4 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+2 7.9274e-2 -5.5883e+3 -8.94e+1 -8.7264e+1 # -Range: 0-300 3 Cl- + La+3 = LaCl3 -llnl_gamma 3 log_k -0.3936 -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 # Enthalpy of formation: -286.4 kcal/mol -analytic 4.221e+2 1.2792e-1 -1.1444e+4 -1.7062e+2 -1.7869e+2 # -Range: 0-300 4 Cl- + La+3 = LaCl4- -llnl_gamma 4 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+2 1.3053e-1 -1.3344e+4 -1.9518e+2 -2.0836e+2 # -Range: 0-300 La+3 + F- = LaF+2 -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+1 4.0513e-2 -2.8042e+3 -3.8617e+1 -4.3785e+1 # -Range: 0-300 2 F- + La+3 = LaF2+ -llnl_gamma 4 log_k 6.685 -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ # Enthalpy of formation: -325.2 kcal/mol -analytic 2.3923e+2 8.3559e-2 -6.0536e+3 -9.5821e+1 -9.4531e+1 # -Range: 0-300 3 F- + La+3 = LaF3 -llnl_gamma 3 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+2 1.346e-1 -1.1334e+4 -1.7967e+2 -1.7699e+2 # -Range: 0-300 4 F- + La+3 = LaF4- -llnl_gamma 4 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+2 1.3563e-1 -1.1903e+4 -2.0108e+2 -1.8588e+2 # -Range: 0-300 La+3 + HPO4-2 + H+ = LaH2PO4+2 -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 1.053e+2 6.2177e-2 4.0686e+2 -4.6642e+1 6.3174e+0 # -Range: 0-300 La+3 + HCO3- = LaHCO3+2 -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+1 3.0405e-2 5.1281e+1 -1.7478e+1 7.8933e-1 # -Range: 0-300 La+3 + HPO4-2 = LaHPO4+ -llnl_gamma 4 log_k 5.1 -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ # Enthalpy of formation: -0 kcal/mol NO3- + La+3 = LaNO3+2 -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+1 2.4247e-2 2.1998e+3 -1.1371e+1 3.4322e+1 # -Range: 0-300 La+3 + H2O = LaO+ + 2 H+ -llnl_gamma 4 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+2 2.9275e-2 -1.4385e+4 -6.6906e+1 -2.2452e+2 # -Range: 0-300 2 H2O + La+3 = LaO2- + 4 H+ -llnl_gamma 4 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+2 1.2355e-2 -2.2472e+4 -6.1779e+1 -3.507e+2 # -Range: 0-300 2 H2O + La+3 = LaO2H + 3 H+ -llnl_gamma 3 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+2 4.4808e-2 -2.4083e+4 -1.2088e+2 -3.7589e+2 # -Range: 0-300 La+3 + H2O = LaOH+2 + 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+1 1.1104e-2 -6.392e+3 -2.2646e+1 -9.976e+1 # -Range: 0-300 La+3 + HPO4-2 = LaPO4 + H+ -llnl_gamma 3 log_k -1.3618 -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 # Enthalpy of formation: -0 kcal/mol SO4-2 + La+3 = LaSO4+ -llnl_gamma 4 log_k 3.643 -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ # Enthalpy of formation: -382.6 kcal/mol -analytic 3.0657e+2 8.4093e-2 -9.1074e+3 -1.2019e+2 -1.422e+2 # -Range: 0-300 2 HAcetate + Li+ = Li(Acetate)2- + 2 H+ -llnl_gamma 4 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+2 -6.0849e-2 1.1952e+4 1.2359e+2 1.8659e+2 # -Range: 0-300 Li+ + HAcetate = LiAcetate + H+ -llnl_gamma 3 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+0 -7.3938e-4 -1.0829e+3 3.4134e-1 2.1318e+5 # -Range: 0-300 Li+ + Cl- = LiCl -llnl_gamma 3 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+2 4.1941e-2 -3.2439e+3 -5.1708e+1 -5.0655e+1 # -Range: 0-300 Li+ + H2O = LiOH + H+ -llnl_gamma 3 log_k -13.64 -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH # Enthalpy of formation: -0 kcal/mol SO4-2 + Li+ = LiSO4- -llnl_gamma 4 log_k 0.77 -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- # Enthalpy of formation: -0 kcal/mol 2 HAcetate + Lu+3 = Lu(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 2.5097e-3 -1.4157e+3 7.5026e+0 6.9682e+5 # -Range: 0-300 3 HAcetate + Lu+3 = Lu(Acetate)3 + 3 H+ -llnl_gamma 3 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+1 3.3508e-3 -6.2901e+2 1.3262e+1 9.0737e+5 # -Range: 0-300 2 HCO3- + Lu+3 = Lu(CO3)2- + 2 H+ -llnl_gamma 4 log_k -6.8576 -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Lu+3 = Lu(HPO4)2- -llnl_gamma 4 log_k 10.3 -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Lu+3 = Lu(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + Lu+3 = Lu(SO4)2- -llnl_gamma 4 log_k 5.3 -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- # Enthalpy of formation: -0 kcal/mol Lu+3 + HAcetate = LuAcetate+2 + 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+0 2.4512e-3 -1.2666e+3 1.4226e+0 4.0045e+5 # -Range: 0-300 Lu+3 + HCO3- = LuCO3+ + H+ -llnl_gamma 4 log_k -2.0392 -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ # Enthalpy of formation: -314.1 kcal/mol -analytic 2.384e+2 5.4774e-2 -6.8317e+3 -9.45e+1 -1.0667e+2 # -Range: 0-300 Lu+3 + Cl- = LuCl+2 -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+1 3.6521e-2 -1.2938e+3 -2.9397e+1 -2.0209e+1 # -Range: 0-300 2 Cl- + Lu+3 = LuCl2+ -llnl_gamma 4 log_k -0.6289 -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ # Enthalpy of formation: -244 kcal/mol -analytic 1.8608e+2 7.7283e-2 -4.2349e+3 -7.9007e+1 -6.6137e+1 # -Range: 0-300 3 Cl- + Lu+3 = LuCl3 -llnl_gamma 3 log_k -1.1999 -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 # Enthalpy of formation: -286.846 kcal/mol -analytic 3.706e+2 1.2564e-1 -8.9374e+3 -1.5325e+2 -1.3957e+2 # -Range: 0-300 4 Cl- + Lu+3 = LuCl4- -llnl_gamma 4 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+2 1.22e-1 -8.6965e+3 -1.6071e+2 -1.3582e+2 # -Range: 0-300 Lu+3 + F- = LuF+2 -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+1 4.0963e-2 -2.414e+3 -3.6203e+1 -3.7694e+1 # -Range: 0-300 2 F- + Lu+3 = LuF2+ -llnl_gamma 4 log_k 8.4442 -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ # Enthalpy of formation: -324.8 kcal/mol -analytic 2.144e+2 8.2559e-2 -4.7009e+3 -8.679e+1 -7.3417e+1 # -Range: 0-300 3 F- + Lu+3 = LuF3 -llnl_gamma 3 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+2 1.3233e-1 -8.6775e+3 -1.6232e+2 -1.3552e+2 # -Range: 0-300 4 F- + Lu+3 = LuF4- -llnl_gamma 4 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+2 1.307e-1 -7.4276e+3 -1.722e+2 -1.1603e+2 # -Range: 0-300 Lu+3 + HPO4-2 + H+ = LuH2PO4+2 -llnl_gamma 4.5 log_k 9.595 -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 # Enthalpy of formation: -482.4 kcal/mol -analytic 9.4223e+1 6.1797e-2 1.1102e+3 -4.3131e+1 1.7296e+1 # -Range: 0-300 Lu+3 + HCO3- = LuHCO3+2 -llnl_gamma 4.5 log_k 1.919 -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 # Enthalpy of formation: -332.4 kcal/mol -analytic 2.3187e+1 2.9604e-2 8.1268e+2 -1.3252e+1 1.2674e+1 # -Range: 0-300 Lu+3 + HPO4-2 = LuHPO4+ -llnl_gamma 4 log_k 6 -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ # Enthalpy of formation: -0 kcal/mol NO3- + Lu+3 = LuNO3+2 -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+0 2.3703e-2 3.2605e+3 -7.7334e+0 5.0876e+1 # -Range: 0-300 Lu+3 + H2O = LuO+ + 2 H+ -llnl_gamma 4 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+2 2.6603e-2 -1.2215e+4 -5.7276e+1 -1.9065e+2 # -Range: 0-300 2 H2O + Lu+3 = LuO2- + 4 H+ -llnl_gamma 4 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+2 5.0221e-3 -1.6847e+4 -3.7244e+1 -2.6292e+2 # -Range: 0-300 2 H2O + Lu+3 = LuO2H + 3 H+ -llnl_gamma 3 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+2 4.2338e-2 -2.0443e+4 -1.033e+2 -3.1907e+2 # -Range: 0-300 Lu+3 + H2O = LuOH+2 + 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+1 9.2421e-3 -4.9953e+3 -1.4769e+1 -7.796e+1 # -Range: 0-300 Lu+3 + HPO4-2 = LuPO4 + H+ -llnl_gamma 3 log_k 0.6782 -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 # Enthalpy of formation: -0 kcal/mol SO4-2 + Lu+3 = LuSO4+ -llnl_gamma 4 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+2 8.5238e-2 -8.8411e+3 -1.185e+2 -1.3805e+2 # -Range: 0-300 2 HAcetate + Mg+2 = Mg(Acetate)2 + 2 H+ -llnl_gamma 3 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+1 -3.1842e-4 -1.2033e+3 1.3556e+1 6.3058e+5 # -Range: 0-300 4 Mg+2 + 4 H2O = Mg4(OH)4+4 + 4 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 Mg+2 + H2O + B(OH)3 = MgB(OH)4+ + H+ -llnl_gamma 4 log_k -7.3467 -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ # Enthalpy of formation: -0 kcal/mol Mg+2 + HAcetate = MgAcetate+ + H+ -llnl_gamma 4 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+1 -1.6071e-3 -4.2228e+2 7.7009e+0 2.5981e+5 # -Range: 0-300 Mg+2 + HCO3- = MgCO3 + H+ -llnl_gamma 3 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+2 5.5538e-2 -8.3947e+3 -9.3104e+1 -1.3106e+2 # -Range: 0-300 Mg+2 + Cl- = MgCl+ -llnl_gamma 4 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+1 3.2858e-2 1.1878e+2 -2.1688e+1 1.8403e+0 # -Range: 0-300 Mg+2 + F- = MgF+ -llnl_gamma 4 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+1 3.5184e-2 -7.3241e+2 -2.8678e+1 -1.1448e+1 # -Range: 0-300 Mg+2 + HPO4-2 + H+ = MgH2PO4+ -llnl_gamma 4 log_k 1.66 -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ # Enthalpy of formation: -0 kcal/mol Mg+2 + HCO3- = MgHCO3+ -llnl_gamma 4 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+1 3.0076e-2 9.8068e+1 -1.8869e+1 1.5187e+0 # -Range: 0-300 Mg+2 + HPO4-2 = MgHPO4 -llnl_gamma 3 log_k 2.91 -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Mg+2 = MgP2O7-2 + H2O -llnl_gamma 4 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+2 1.253e-1 -1.5175e+4 -1.8724e+2 -2.3693e+2 # -Range: 0-300 Mg+2 + HPO4-2 = MgPO4- + H+ -llnl_gamma 4 log_k -5.7328 -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- # Enthalpy of formation: -0 kcal/mol SO4-2 + Mg+2 = MgSO4 -llnl_gamma 3 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+2 6.4715e-2 -4.7314e+3 -7.3123e+1 -8.0408e+1 # -Range: 0-200 2 HAcetate + Mn+2 = Mn(Acetate)2 + 2 H+ -llnl_gamma 3 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-1 5.9656e-3 -4.3531e+3 -1.1063e+0 8.0323e+5 # -Range: 0-300 3 HAcetate + Mn+2 = Mn(Acetate)3- + 3 H+ -llnl_gamma 4 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+0 -9.914e-3 -1.2065e+4 5.1424e+0 2.0175e+6 # -Range: 0-300 2 NO3- + Mn+2 = Mn(NO3)2 -llnl_gamma 3 log_k 0.6 -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 # Enthalpy of formation: -0 kcal/mol 2 H2O + Mn+2 = Mn(OH)2 + 2 H+ -llnl_gamma 3 log_k -22.2 -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 # Enthalpy of formation: -0 kcal/mol 3 H2O + Mn+2 = Mn(OH)3- + 3 H+ -llnl_gamma 4 log_k -34.2278 -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- # Enthalpy of formation: -0 kcal/mol 4 H2O + Mn+2 = Mn(OH)4-2 + 4 H+ -llnl_gamma 4 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 H2O + 2 Mn+2 = Mn2(OH)3+ + 3 H+ -llnl_gamma 4 log_k -23.9 -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ # Enthalpy of formation: -0 kcal/mol 2 Mn+2 + H2O = Mn2OH+3 + H+ -llnl_gamma 5 log_k -10.56 -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 # Enthalpy of formation: -0 kcal/mol Mn+2 + HAcetate = MnAcetate+ + H+ -llnl_gamma 4 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+1 1.8149e-3 -8.6438e+2 4.0354e+0 2.5831e+5 # -Range: 0-300 Mn+2 + HCO3- = MnCO3 + H+ -llnl_gamma 3 log_k -5.8088 -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 # Enthalpy of formation: -0 kcal/mol Mn+2 + Cl- = MnCl+ -llnl_gamma 4 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+1 4.0361e-2 -2.1786e+3 -3.6966e+1 -3.4022e+1 # -Range: 0-300 3 Cl- + Mn+2 = MnCl3- -llnl_gamma 4 log_k -0.3324 -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- # Enthalpy of formation: -0 kcal/mol Mn+2 + F- = MnF+ -llnl_gamma 4 log_k 1.43 -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ # Enthalpy of formation: -0 kcal/mol Mn+2 + HPO4-2 + H+ = MnH2PO4+ -llnl_gamma 4 log_k 8.5554 -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ # Enthalpy of formation: -0 kcal/mol Mn+2 + HCO3- = MnHCO3+ -llnl_gamma 4 log_k 0.8816 -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ # Enthalpy of formation: -0 kcal/mol Mn+2 + HPO4-2 = MnHPO4 -llnl_gamma 3 log_k 3.58 -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 # Enthalpy of formation: -0 kcal/mol NO3- + Mn+2 = MnNO3+ -llnl_gamma 4 log_k 0.2 -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ # Enthalpy of formation: -0 kcal/mol 1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 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+1 -1.7618e-2 -6.7332e+3 -3.3193e+0 -2.4924e+5 # -Range: 0-300 Mn+2 + H2O = MnOH+ + H+ -llnl_gamma 4 log_k -10.59 -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ # Enthalpy of formation: -0 kcal/mol Mn+2 + HPO4-2 = MnPO4- + H+ -llnl_gamma 4 log_k -5.1318 -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- # Enthalpy of formation: -0 kcal/mol SO4-2 + Mn+2 = MnSO4 -llnl_gamma 3 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+2 8.5294e-2 -8.1366e+3 -1.1729e+2 -1.2705e+2 # -Range: 0-300 SeO4-2 + Mn+2 = MnSeO4 -llnl_gamma 3 log_k 2.43 -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 # Enthalpy of formation: -0 kcal/mol 2 HAcetate + NH3 = NH4(Acetate)2- + H+ -llnl_gamma 4 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+1 -1.2242e-2 -8.4764e+3 -8.4308e+0 1.3883e+6 # -Range: 0-300 NH3 + H+ = NH4+ -llnl_gamma 2.5 log_k 9.241 -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ # Enthalpy of formation: -31.85 kcal/mol -analytic -1.4527e+1 -5.0518e-3 3.0447e+3 6.0865e+0 4.7515e+1 # -Range: 0-300 NH3 + HAcetate = NH4Acetate -llnl_gamma 3 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+1 -4.3664e-3 -1.0746e+3 -3.6999e+0 4.1428e+5 # -Range: 0-300 SO4-2 + NH3 + H+ = NH4SO4- -llnl_gamma 4 log_k 0.94 -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- # Enthalpy of formation: -0 kcal/mol Sb(OH)3 + NH3 = NH4SbO2 + H2O -llnl_gamma 3 log_k -2.5797 -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 # Enthalpy of formation: -0 kcal/mol 2 HAcetate + Na+ = Na(Acetate)2- + 2 H+ -llnl_gamma 4 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+2 -5.5708e-2 9.6601e+3 1.0772e+2 1.5082e+2 # -Range: 0-300 O_phthalate-2 + Na+ = Na(O_phthalate)- -llnl_gamma 4 log_k 0.7 -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- # Enthalpy of formation: -0 kcal/mol 2 Na+ + 2 HPO4-2 = Na2P2O7-2 + H2O -llnl_gamma 4 log_k 0.4437 -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 # Enthalpy of formation: -0 kcal/mol 2 H2O + Na+ + Al+3 = NaAlO2 + 4 H+ -llnl_gamma 3 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+2 3.4921e-2 -1.2808e+4 -4.6046e+1 -1.999e+2 # -Range: 0-300 Na+ + H2O + B(OH)3 = NaB(OH)4 + H+ -llnl_gamma 3 log_k -8.974 -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 # Enthalpy of formation: -0 kcal/mol Na+ + Br- = NaBr -llnl_gamma 3 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+2 3.7271e-2 -3.4061e+3 -4.8386e+1 -5.3184e+1 # -Range: 0-300 Na+ + HAcetate = NaAcetate + H+ -llnl_gamma 3 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+0 -1.8739e-3 -2.0902e+3 -2.6121e+0 2.399e+5 # -Range: 0-300 Na+ + HCO3- = NaCO3- + H+ -llnl_gamma 4 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+2 5.3122e-4 -7.6768e+3 -6.2078e+1 -1.1984e+2 # -Range: 0-300 Na+ + Cl- = NaCl -llnl_gamma 3 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+2 3.6386e-2 -3.0847e+3 -4.6571e+1 -4.8167e+1 # -Range: 0-300 Na+ + F- = NaF -llnl_gamma 3 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+2 3.8619e-2 -3.5436e+3 -5.0787e+1 -5.5332e+1 # -Range: 0-300 Na+ + HCO3- = NaHCO3 -llnl_gamma 3 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+1 -2.9866e-2 2.7947e+3 3.6515e+1 4.7489e+1 # -Range: 0-200 2 HPO4-2 + Na+ + H+ = NaHP2O7-2 + H2O -llnl_gamma 4 log_k 6.8498 -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 # Enthalpy of formation: -0 kcal/mol Na+ + HPO4-2 = NaHPO4- -llnl_gamma 4 log_k 0.92 -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- # Enthalpy of formation: -0 kcal/mol SiO2 + Na+ + H2O = NaHSiO3 + H+ -llnl_gamma 3 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+1 -9.0411e-3 -6.6605e+3 -1.0447e+1 5.8415e+5 # -Range: 0-300 Na+ + I- = NaI -llnl_gamma 3 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+1 3.2917e-2 -2.7576e+3 -4.0748e+1 -4.3058e+1 # -Range: 0-300 Na+ + H2O = NaOH + H+ -llnl_gamma 3 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+1 2.3555e-2 -5.477e+3 -3.6678e+1 -8.5489e+1 # -Range: 0-300 2 HPO4-2 + Na+ = NaP2O7-3 + H2O -llnl_gamma 4 log_k -1.4563 -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 # Enthalpy of formation: -0 kcal/mol SO4-2 + Na+ = NaSO4- -llnl_gamma 4 log_k 0.82 -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- # Enthalpy of formation: -0 kcal/mol 2 HAcetate + Nd+3 = Nd(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 1.0975e-3 -7.1543e+2 5.8799e+0 4.1748e+5 # -Range: 0-300 3 HAcetate + Nd+3 = Nd(Acetate)3 + 3 H+ -llnl_gamma 3 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+1 -2.6143e-3 5.9389e+2 1.2679e+1 4.332e+5 # -Range: 0-300 2 HCO3- + Nd+3 = Nd(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.0576 -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Nd+3 = Nd(HPO4)2- -llnl_gamma 4 log_k 9.1 -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 HPO4-2 + Nd+3 = Nd(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + Nd+3 = Nd(SO4)2- -llnl_gamma 4 log_k -255.7478 -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- # Enthalpy of formation: -0 kcal/mol 2 Nd+3 + 2 H2O = Nd2(OH)2+4 + 2 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 Nd+3 + HAcetate = NdAcetate+2 + 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+1 4.1948e-4 -3.6469e+2 4.928e+0 2.5187e+5 # -Range: 0-300 Nd+3 + HCO3- = NdCO3+ + H+ -llnl_gamma 4 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+2 5.3454e-2 -7.0513e+3 -9.25e+1 -1.101e+2 # -Range: 0-300 Nd+3 + Cl- = NdCl+2 -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+1 3.9331e-2 -2.42e+3 -3.955e+1 -3.779e+1 # -Range: 0-300 2 Cl- + Nd+3 = NdCl2+ -llnl_gamma 4 log_k 0.0308 -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ # Enthalpy of formation: -241.5 kcal/mol -analytic 2.584e+2 8.4118e-2 -7.2056e+3 -1.0477e+2 -1.1251e+2 # -Range: 0-300 3 Cl- + Nd+3 = NdCl3 -llnl_gamma 3 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+2 1.3485e-1 -1.4309e+4 -1.9645e+2 -2.2343e+2 # -Range: 0-300 4 Cl- + Nd+3 = NdCl4- -llnl_gamma 4 log_k -0.7447 -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- # Enthalpy of formation: -327 kcal/mol -analytic 6.0548e+2 1.4227e-1 -1.8055e+4 -2.3765e+2 -2.8191e+2 # -Range: 0-300 Nd+3 + F- = NdF+2 -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+2 4.3014e-2 -3.2461e+3 -4.5326e+1 -5.0687e+1 # -Range: 0-300 2 F- + Nd+3 = NdF2+ -llnl_gamma 4 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+2 8.791e-2 -7.2424e+3 -1.1046e+2 -1.1309e+2 # -Range: 0-300 3 F- + Nd+3 = NdF3 -llnl_gamma 3 log_k 9.8809 -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 # Enthalpy of formation: -408.9 kcal/mol -analytic 5.222e+2 1.4154e-1 -1.3697e+4 -2.0551e+2 -2.1388e+2 # -Range: 0-300 4 F- + Nd+3 = NdF4- -llnl_gamma 4 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+2 1.462e-1 -1.5869e+4 -2.4175e+2 -2.478e+2 # -Range: 0-300 Nd+3 + HPO4-2 + H+ = NdH2PO4+2 -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 1.245e+2 6.4953e-2 -4.0524e+2 -5.3728e+1 -6.3603e+0 # -Range: 0-300 Nd+3 + HCO3- = NdHCO3+2 -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 5.553e+1 3.3254e-2 -7.3859e+2 -2.469e+1 -1.1542e+1 # -Range: 0-300 Nd+3 + HPO4-2 = NdHPO4+ -llnl_gamma 4 log_k 5.4 -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ # Enthalpy of formation: -0 kcal/mol Nd+3 + NO3- = NdNO3+2 -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 3.385e+1 2.7112e-2 1.4404e+3 -1.857e+1 2.2466e+1 # -Range: 0-300 Nd+3 + H2O = NdO+ + 2 H+ -llnl_gamma 4 log_k -17.0701 -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ # Enthalpy of formation: -207 kcal/mol -analytic 1.8961e+2 3.0563e-2 -1.4153e+4 -6.8024e+1 -2.2089e+2 # -Range: 0-300 2 H2O + Nd+3 = NdO2- + 4 H+ -llnl_gamma 4 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+2 1.4784e-2 -2.1838e+4 -6.6399e+1 -3.4082e+2 # -Range: 0-300 2 H2O + Nd+3 = NdO2H + 3 H+ -llnl_gamma 3 log_k -26.3702 -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H # Enthalpy of formation: -248 kcal/mol -analytic 3.4617e+2 4.5955e-2 -2.396e+4 -1.2361e+2 -3.7398e+2 # -Range: 0-300 Nd+3 + H2O = NdOH+2 + 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+1 1.2182e-2 -6.2797e+3 -2.33e+1 -9.8008e+1 # -Range: 0-300 Nd+3 + HPO4-2 = NdPO4 + H+ -llnl_gamma 3 log_k -0.5218 -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 # Enthalpy of formation: -0 kcal/mol SO4-2 + Nd+3 = NdSO4+ -llnl_gamma 4 log_k 3.643 -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ # Enthalpy of formation: -379.1 kcal/mol -analytic 3.0267e+2 8.5362e-2 -8.9211e+3 -1.1902e+2 -1.3929e+2 # -Range: 0-300 2 HAcetate + Ni+2 = Ni(Acetate)2 + 2 H+ -llnl_gamma 3 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 -2.966e+1 1.0643e-3 -1.006e+3 7.9358e+0 5.2562e+5 # -Range: 0-300 3 HAcetate + Ni+2 = Ni(Acetate)3- + 3 H+ -llnl_gamma 4 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 5.085e+1 -8.2435e-3 -1.3049e+4 -1.541e+1 1.9704e+6 # -Range: 0-300 2 NH3 + Ni+2 = Ni(NH3)2+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+2 5.2896e-3 -2.5967e+3 -3.5485e+1 -4.0548e+1 # -Range: 0-300 6 NH3 + Ni+2 = Ni(NH3)6+2 -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+2 -1.3467e-2 -5.2321e+3 -6.6168e+1 -8.1699e+1 # -Range: 0-300 2 NO3- + Ni+2 = Ni(NO3)2 -llnl_gamma 3 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+1 -1.0101e-2 1.3496e+3 1.6663e+1 2.2933e+1 # -Range: 0-200 2 H2O + Ni+2 = Ni(OH)2 + 2 H+ -llnl_gamma 3 log_k -19.9902 -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 # Enthalpy of formation: -0 kcal/mol 3 H2O + Ni+2 = Ni(OH)3- + 3 H+ -llnl_gamma 4 log_k -30.9852 -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- # Enthalpy of formation: -0 kcal/mol 2 Ni+2 + H2O = Ni2OH+3 + H+ -llnl_gamma 5 log_k -10.7 -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 # Enthalpy of formation: -0 kcal/mol 4 Ni+2 + 4 H2O = Ni4(OH)4+4 + 4 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 Ni+2 + Br- = NiBr+ -llnl_gamma 4 log_k -0.37 -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ # Enthalpy of formation: -0 kcal/mol Ni+2 + HAcetate = NiAcetate+ + H+ -llnl_gamma 4 log_k -3.3278 -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+ # Enthalpy of formation: -131.45 kcal/mol -analytic -3.311e+0 1.6895e-3 -1.0556e+3 2.7168e-2 2.635e+5 # -Range: 0-300 Ni+2 + Cl- = NiCl+ -llnl_gamma 4 log_k -0.9962 -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ # Enthalpy of formation: -51.4 kcal/mol -analytic 9.537e+1 3.8521e-2 -2.1746e+3 -4.0629e+1 -3.3961e+1 # -Range: 0-300 2 HPO4-2 + Ni+2 + H+ = NiHP2O7- + H2O -llnl_gamma 4 log_k 9.268 -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- # Enthalpy of formation: -0 kcal/mol Ni+2 + NO3- = NiNO3+ -llnl_gamma 4 log_k 0.4 -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ni+2 = NiP2O7-2 + H2O -llnl_gamma 4 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+2 1.0985e-1 -1.431e+4 -1.8173e+2 -2.2344e+2 # -Range: 0-300 SO4-2 + Ni+2 = NiSO4 -llnl_gamma 3 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+1 2.4211e-2 -1.218e+3 -2.513e+1 -2.0705e+1 # -Range: 0-200 SeO4-2 + Ni+2 = NiSeO4 -llnl_gamma 3 log_k 2.67 -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 # Enthalpy of formation: -0 kcal/mol 5 HCO3- + Np+4 = Np(CO3)5-6 + 5 H+ -llnl_gamma 4 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+2 2.3388e-1 -1.8328e+4 -2.6334e+2 -2.8618e+2 # -Range: 0-300 2 HPO4-2 + 2 H+ + Np+3 = Np(H2PO4)2+ -llnl_gamma 4 log_k 3.7 -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ # Enthalpy of formation: -743.981 kcal/mol -analytic 7.8161e+2 2.8446e-1 -1.233e+4 -3.3194e+2 -2.1056e+2 # -Range: 25-150 3 HPO4-2 + 3 H+ + Np+3 = Np(H2PO4)3 -llnl_gamma 3 log_k 5.6 -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 # Enthalpy of formation: -1057.65 kcal/mol -analytic 1.515e+3 4.4939e-1 -3.2766e+4 -6.1975e+2 -5.5934e+2 # -Range: 25-150 2 HPO4-2 + Np+4 = Np(HPO4)2 -llnl_gamma 3 log_k 23.7 -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 # Enthalpy of formation: -758.94 kcal/mol -analytic 4.7722e+2 2.1099e-1 -4.7296e+3 -2.0229e+2 -8.0831e+1 # -Range: 25-150 3 HPO4-2 + Np+4 = Np(HPO4)3-2 -llnl_gamma 4 log_k 33.4 -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 # Enthalpy of formation: -1070.07 kcal/mol -analytic -1.5951e+3 -3.6579e-1 5.1343e+4 6.3262e+2 8.7619e+2 # -Range: 25-150 4 HPO4-2 + Np+4 = Np(HPO4)4-4 -llnl_gamma 4 log_k 43.2 -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 # Enthalpy of formation: -1384.18 kcal/mol -analytic 5.8359e+3 1.5194e+0 -1.6349e+5 -2.3025e+3 -2.7903e+3 # -Range: 25-150 5 HPO4-2 + Np+4 = Np(HPO4)5-6 -llnl_gamma 4 log_k 52 -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 # Enthalpy of formation: -1696.93 kcal/mol -analytic -1.8082e+3 -2.0018e-1 7.5155e+4 6.74e+2 1.2824e+3 # -Range: 25-150 2 H2O + Np+4 = Np(OH)2+2 + 2 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+3 6.5812e-1 -9.5085e+4 -1.1356e+3 -1.6227e+3 # -Range: 25-150 3 H2O + Np+4 = Np(OH)3+ + 3 H+ -llnl_gamma 4 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+3 -1.181e+0 1.3545e+5 1.885e+3 2.3117e+3 # -Range: 25-150 4 H2O + Np+4 = Np(OH)4 + 4 H+ -llnl_gamma 3 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+3 -1.3639e+0 1.6112e+5 2.2013e+3 2.7498e+3 # -Range: 25-150 2 SO4-2 + Np+4 = Np(SO4)2 -llnl_gamma 3 log_k 9.9 -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 # Enthalpy of formation: -558.126 kcal/mol -analytic -9.0765e+2 -1.8494e-1 2.7951e+4 3.5521e+2 4.7702e+2 # -Range: 25-150 Np+4 + Cl- = NpCl+3 -llnl_gamma 5 log_k 0.2 -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 # Enthalpy of formation: -167.951 kcal/mol -analytic 8.3169e+2 2.6267e-1 -2.1618e+4 -3.3838e+2 -3.6898e+2 # -Range: 25-150 2 Cl- + Np+4 = NpCl2+2 -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+3 -3.8759e-1 4.2054e+4 6.2619e+2 7.1777e+2 # -Range: 25-150 Np+4 + F- = NpF+3 -llnl_gamma 5 log_k 8.7 -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 # Enthalpy of formation: -213.859 kcal/mol -analytic 2.7613e+0 1.3498e-3 -1.6411e+3 2.9074e+0 3.4192e+5 # -Range: 25-150 2 F- + Np+4 = NpF2+2 -llnl_gamma 4.5 log_k 15.4 -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 # Enthalpy of formation: -291.746 kcal/mol -analytic -2.6793e+2 -4.2056e-2 9.7952e+3 1.0629e+2 1.6715e+2 # -Range: 25-150 Np+3 + HPO4-2 + H+ = NpH2PO4+2 -llnl_gamma 4.5 log_k 2.4 -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 # Enthalpy of formation: -433.34 kcal/mol -analytic 6.0731e+3 1.4733e+0 -1.7919e+5 -2.388e+3 -3.0582e+3 # -Range: 25-150 Np+4 + HPO4-2 = NpHPO4+2 -llnl_gamma 4.5 log_k 12.9 -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 # Enthalpy of formation: -439.899 kcal/mol -analytic -7.2792e+3 -1.7476e+0 2.177e+5 2.8624e+3 3.7154e+3 # -Range: 25-150 2 HCO3- + NpO2+2 = NpO2(CO3)2-2 + 2 H+ -llnl_gamma 4 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+2 7.585e-2 -9.9987e+3 -1.0576e+2 -1.561e+2 # -Range: 0-300 2 HCO3- + NpO2+ = NpO2(CO3)2-3 + 2 H+ -llnl_gamma 4 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+2 7.3174e-2 -1.025e+4 -1.0556e+2 -1.6002e+2 # -Range: 0-300 3 HCO3- + NpO2+ = NpO2(CO3)3-5 + 3 H+ -llnl_gamma 4 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+2 1.2938e-1 -1.2791e+4 -1.5861e+2 -1.997e+2 # -Range: 0-300 3 HCO3- + NpO2+2 = NpO2(CO3)3-4 + 3 H+ -llnl_gamma 4 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+2 1.1163e-1 -1.0607e+4 -1.5674e+2 -1.6562e+2 # -Range: 0-300 NpO2+ + HCO3- = NpO2CO3- + H+ -llnl_gamma 4 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+2 2.6576e-2 -8.2036e+3 -5.3534e+1 -1.2805e+2 # -Range: 0-300 NpO2+ + Cl- = NpO2Cl -llnl_gamma 3 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+2 9.0437e-2 -1.5453e+4 -1.7241e+2 -2.6371e+2 # -Range: 25-150 NpO2+2 + Cl- = NpO2Cl+ -llnl_gamma 4 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+3 -2.5435e-1 3.8507e+4 4.7447e+2 6.5715e+2 # -Range: 25-150 NpO2+ + F- = NpO2F -llnl_gamma 3 log_k 1 -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F # Enthalpy of formation: -305.709 kcal/mol -analytic -1.9364e+2 -4.4083e-2 4.5602e+3 7.7791e+1 7.784e+1 # -Range: 25-150 NpO2+2 + F- = NpO2F+ -llnl_gamma 4 log_k 4.6 -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ # Enthalpy of formation: -285.598 kcal/mol -analytic 9.632e+2 2.4799e-1 -2.7614e+4 -3.7985e+2 -4.7128e+2 # -Range: 25-150 2 F- + NpO2+2 = NpO2F2 -llnl_gamma 3 log_k 7.8 -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 # Enthalpy of formation: -365.337 kcal/mol -analytic 1.9648e+2 6.4083e-2 -4.5601e+3 -7.779e+1 -7.784e+1 # -Range: 25-150 NpO2+ + HPO4-2 + H+ = NpO2H2PO4 -llnl_gamma 3 log_k 0.6 -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 # Enthalpy of formation: -538.087 kcal/mol -analytic 1.089e+3 2.7738e-1 -3.0654e+4 -4.3171e+2 -5.2317e+2 # -Range: 25-150 NpO2+2 + HPO4-2 + H+ = NpO2H2PO4+ -llnl_gamma 4 log_k 2.3 -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ # Enthalpy of formation: -512.249 kcal/mol -analytic -5.6996e+3 -1.4008e+0 1.6898e+5 2.2441e+3 2.8838e+3 # -Range: 25-150 NpO2+2 + HPO4-2 = NpO2HPO4 -llnl_gamma 3 log_k 8.2 -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 # Enthalpy of formation: -516.022 kcal/mol -analytic 4.8515e+3 1.2189e+0 -1.4069e+5 -1.9135e+3 -2.4011e+3 # -Range: 25-150 NpO2+ + HPO4-2 = NpO2HPO4- -llnl_gamma 4 log_k 3.5 -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- # Enthalpy of formation: -530.642 kcal/mol -analytic -4.1705e+3 -9.9302e-1 1.2287e+5 1.6399e+3 2.0969e+3 # -Range: 25-150 NpO2+ + H2O = NpO2OH + H+ -llnl_gamma 3 log_k -8.9 -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH # Enthalpy of formation: -291.635 kcal/mol -analytic -4.571e+2 -1.2286e-1 1.064e+4 1.8151e+2 1.8163e+2 # -Range: 25-150 NpO2+2 + H2O = NpO2OH+ + H+ -llnl_gamma 4 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+2 4.0017e-2 -7.5154e+3 -6.7399e+1 -1.2823e+2 # -Range: 25-150 SO4-2 + NpO2+2 = NpO2SO4 -llnl_gamma 3 log_k 3.3 -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 # Enthalpy of formation: -418.308 kcal/mol -analytic -1.5624e+2 7.3296e-3 6.7555e+3 5.4435e+1 1.1527e+2 # -Range: 25-150 SO4-2 + NpO2+ = NpO2SO4- -llnl_gamma 4 log_k 0.4 -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- # Enthalpy of formation: -446.571 kcal/mol -analytic -3.1804e+2 -9.3472e-2 7.6002e+3 1.2965e+2 1.2973e+2 # -Range: 25-150 Np+3 + H2O = NpOH+2 + 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+2 3.2671e-2 -6.7555e+3 -5.4435e+1 -1.1526e+2 # -Range: 25-150 Np+4 + H2O = NpOH+3 + H+ -llnl_gamma 5 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+2 -5.2443e-2 2.7025e+3 7.6503e+1 4.6154e+1 # -Range: 25-150 SO4-2 + Np+4 = NpSO4+2 -llnl_gamma 4.5 log_k 5.5 -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 # Enthalpy of formation: -345.331 kcal/mol -analytic 3.9477e+2 1.1981e-1 -1.0978e+4 -1.5687e+2 -1.8736e+2 # -Range: 25-150 H2O = OH- + 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+1 -3.0619e-2 -1.9901e+3 2.8004e+1 -3.1033e+1 # -Range: 0-300 2 HPO4-2 = P2O7-4 + H2O -llnl_gamma 4 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+2 1.3243e-1 -1.1373e+4 -1.6727e+2 -1.7758e+2 # -Range: 0-300 3 H+ + HPO4-2 = PH4+ + 2 O2 -llnl_gamma 4 log_k -212.7409 -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ # Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + F- = PO3F-2 + H2O -llnl_gamma 4 log_k 7.1993 -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 # Enthalpy of formation: -0 kcal/mol HPO4-2 = PO4-3 + H+ -llnl_gamma 4 log_k -12.3218 -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 # Enthalpy of formation: -305.3 kcal/mol -analytic -7.617e+1 -3.3574e-2 1.3405e+2 2.9658e+1 2.114e+0 # -Range: 0-300 2 BrO3- + Pb+2 = Pb(BrO3)2 -llnl_gamma 3 log_k 5.1939 -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 # Enthalpy of formation: -0 kcal/mol 2 HAcetate + Pb+2 = Pb(Acetate)2 + 2 H+ -llnl_gamma 3 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+1 -1.0618e-3 -3.6365e+3 6.9263e+0 5.8659e+5 # -Range: 0-300 3 HAcetate + Pb+2 = Pb(Acetate)3- + 3 H+ -llnl_gamma 4 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+1 -3.1481e-3 -9.4152e+3 -1.6846e+0 1.3623e+6 # -Range: 0-300 2 HCO3- + Pb+2 = Pb(CO3)2-2 + 2 H+ -llnl_gamma 4 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 ClO3- + Pb+2 = Pb(ClO3)2 -llnl_gamma 3 log_k -0.5133 -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 # Enthalpy of formation: -0 kcal/mol 2 H2O + Pb+2 = Pb(OH)2 + 2 H+ -llnl_gamma 3 log_k -17.0902 -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 # Enthalpy of formation: -0 kcal/mol 3 H2O + Pb+2 = Pb(OH)3- + 3 H+ -llnl_gamma 4 log_k -28.0852 -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- # Enthalpy of formation: -0 kcal/mol 2 Thiocyanate- + Pb+2 = Pb(Thiocyanate)2 -llnl_gamma 3 log_k 1.2455 -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 # Enthalpy of formation: -0 kcal/mol 2 Pb+2 + H2O = Pb2OH+3 + H+ -llnl_gamma 5 log_k -6.3951 -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 # Enthalpy of formation: -0 kcal/mol 4 H2O + 3 Pb+2 = Pb3(OH)4+2 + 4 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 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 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 H2O + 6 Pb+2 = Pb6(OH)8+4 + 8 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 Pb+2 + Br- = PbBr+ -llnl_gamma 4 log_k 1.1831 -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ # Enthalpy of formation: -0 kcal/mol 2 Br- + Pb+2 = PbBr2 -llnl_gamma 3 log_k 1.5062 -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 # Enthalpy of formation: -0 kcal/mol 3 Br- + Pb+2 = PbBr3- -llnl_gamma 4 log_k 1.2336 -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- # Enthalpy of formation: -0 kcal/mol Pb+2 + BrO3- = PbBrO3+ -llnl_gamma 4 log_k 1.9373 -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ # Enthalpy of formation: -0 kcal/mol Pb+2 + HAcetate = PbAcetate+ + H+ -llnl_gamma 4 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+1 1.0992e-3 7.3688e+2 8.4407e+0 7.0266e+4 # -Range: 0-300 Pb+2 + HCO3- = PbCO3 + H+ -llnl_gamma 3 log_k -3.7488 -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 # Enthalpy of formation: -0 kcal/mol Pb+2 + Cl- = PbCl+ -llnl_gamma 4 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+2 4.3527e-2 -2.7666e+3 -4.919e+1 -4.3206e+1 # -Range: 0-300 2 Cl- + Pb+2 = PbCl2 -llnl_gamma 3 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+2 7.7574e-2 -5.5112e+3 -9.2131e+1 -8.6064e+1 # -Range: 0-300 3 Cl- + Pb+2 = PbCl3- -llnl_gamma 4 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+2 8.9159e-2 -6.0116e+3 -1.0395e+2 -9.388e+1 # -Range: 0-300 4 Cl- + Pb+2 = PbCl4-2 -llnl_gamma 4 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+2 7.6332e-2 -1.1507e+3 -6.3786e+1 -1.7997e+1 # -Range: 0-300 Pb+2 + ClO3- = PbClO3+ -llnl_gamma 4 log_k -0.2208 -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ # Enthalpy of formation: -0 kcal/mol Pb+2 + F- = PbF+ -llnl_gamma 4 log_k 0.8284 -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ # Enthalpy of formation: -0 kcal/mol 2 F- + Pb+2 = PbF2 -llnl_gamma 3 log_k 1.6132 -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 # Enthalpy of formation: -0 kcal/mol Pb+2 + HPO4-2 + H+ = PbH2PO4+ -llnl_gamma 4 log_k 1.5 -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ # Enthalpy of formation: -0 kcal/mol Pb+2 + HPO4-2 = PbHPO4 -llnl_gamma 3 log_k 3.1 -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 # Enthalpy of formation: -0 kcal/mol Pb+2 + I- = PbI+ -llnl_gamma 4 log_k 1.9597 -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ # Enthalpy of formation: -0 kcal/mol 2 I- + Pb+2 = PbI2 -llnl_gamma 3 log_k 2.7615 -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 # Enthalpy of formation: -0 kcal/mol 3 I- + Pb+2 = PbI3- -llnl_gamma 4 log_k 3.3355 -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- # Enthalpy of formation: -0 kcal/mol 4 I- + Pb+2 = PbI4-2 -llnl_gamma 4 log_k 4.0672 -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 # Enthalpy of formation: -0 kcal/mol Pb+2 + NO3- = PbNO3+ -llnl_gamma 4 log_k 1.2271 -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ # Enthalpy of formation: -0 kcal/mol Pb+2 + H2O = PbOH+ + H+ -llnl_gamma 4 log_k -7.6951 -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pb+2 = PbP2O7-2 + H2O -llnl_gamma 4 log_k 7.4136 -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 # Enthalpy of formation: -0 kcal/mol Thiocyanate- + Pb+2 = PbThiocyanate+ -llnl_gamma 4 log_k 0.9827 -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ # Enthalpy of formation: -0 kcal/mol Pd+2 + Cl- = PdCl+ -llnl_gamma 4 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+1 3.6886e-2 7.3102e+2 -3.2402e+1 1.1385e+1 # -Range: 0-300 2 Cl- + Pd+2 = PdCl2 -llnl_gamma 3 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+2 7.9321e-2 8.2874e+2 -7.4416e+1 1.2882e+1 # -Range: 0-300 3 Cl- + Pd+2 = PdCl3- -llnl_gamma 4 log_k 13.0937 -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- # Enthalpy of formation: -102 kcal/mol -analytic 4.5978e+1 6.2999e-2 6.9333e+3 -3.0257e+1 1.0817e+2 # -Range: 0-300 4 Cl- + Pd+2 = PdCl4-2 -llnl_gamma 4 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+1 5.3432e-2 1.218e+4 -3.7814e+0 1.9006e+2 # -Range: 0-300 Pd+2 + H2O = PdO + 2 H+ -llnl_gamma 3 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+2 2.9292e-2 -4.6645e+3 -5.2997e+1 -7.2825e+1 # -Range: 0-300 Pd+2 + H2O = PdOH+ + H+ -llnl_gamma 4 log_k -1.0905 -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ # Enthalpy of formation: -27 kcal/mol -analytic 1.4291e+1 5.8382e-3 -1.9881e+2 -6.6475e+0 -3.1065e+0 # -Range: 0-300 2 HCO3- + Pm+3 = Pm(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.9576 -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pm+3 = Pm(HPO4)2- -llnl_gamma 4 log_k 9.2 -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- # Enthalpy of formation: -0 kcal/mol 2 H2O + Pm+3 = Pm(OH)2+ + 2 H+ -llnl_gamma 4 log_k -16.7902 -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ # Enthalpy of formation: -0 kcal/mol 3 H2O + Pm+3 = Pm(OH)3 + 3 H+ -llnl_gamma 3 log_k -26.1852 -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pm+3 = Pm(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + Pm+3 = Pm(SO4)2- -llnl_gamma 4 log_k 5.2 -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- # Enthalpy of formation: -0 kcal/mol Pm+3 + HCO3- = PmCO3+ + H+ -llnl_gamma 4 log_k -2.6288 -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ # Enthalpy of formation: -0 kcal/mol Pm+3 + Cl- = PmCl+2 -llnl_gamma 4.5 log_k 0.34 -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 # Enthalpy of formation: -0 kcal/mol Pm+3 + F- = PmF+2 -llnl_gamma 4.5 log_k 3.8 -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 # Enthalpy of formation: -0 kcal/mol Pm+3 + HPO4-2 + H+ = PmH2PO4+2 -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 Pm+3 + HCO3- = PmHCO3+2 -llnl_gamma 4.5 log_k 2.1 -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 # Enthalpy of formation: -0 kcal/mol Pm+3 + HPO4-2 = PmHPO4+ -llnl_gamma 4 log_k 5.5 -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ # Enthalpy of formation: -0 kcal/mol Pm+3 + NO3- = PmNO3+2 -llnl_gamma 4.5 log_k 1.1 -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 # Enthalpy of formation: -0 kcal/mol Pm+3 + H2O = PmOH+2 + 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 Pm+3 + HPO4-2 = PmPO4 + H+ -llnl_gamma 3 log_k -0.3718 -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 # Enthalpy of formation: -0 kcal/mol SO4-2 + Pm+3 = PmSO4+ -llnl_gamma 4 log_k 3.5 -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ # Enthalpy of formation: -0 kcal/mol 2 HAcetate + Pr+3 = Pr(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 6.2989e-4 -4.4771e+2 3.6947e+0 3.3816e+5 # -Range: 0-300 3 HAcetate + Pr+3 = Pr(Acetate)3 + 3 H+ -llnl_gamma 3 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+1 4.9332e-4 0e+0 0e+0 3.2789e+5 # -Range: 0-300 2 HCO3- + Pr+3 = Pr(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.1076 -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pr+3 = Pr(HPO4)2- -llnl_gamma 4 log_k 8.9 -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pr+3 = Pr(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + Pr+3 = Pr(SO4)2- -llnl_gamma 4 log_k 4.9 -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- # Enthalpy of formation: -0 kcal/mol Pr+3 + HAcetate = PrAcetate+2 + 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+0 9.3878e-4 -5.7551e+2 2.2087e+0 2.4126e+5 # -Range: 0-300 Pr+3 + HCO3- = PrCO3+ + H+ -llnl_gamma 4 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+2 5.2156e-2 -6.5821e+3 -8.7701e+1 -1.0277e+2 # -Range: 0-300 Pr+3 + Cl- = PrCl+2 -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+1 3.7446e-2 -1.6661e+3 -3.249e+1 -2.602e+1 # -Range: 0-300 2 Cl- + Pr+3 = PrCl2+ -llnl_gamma 4 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+2 8.125e-2 -6.0401e+3 -9.3909e+1 -9.4318e+1 # -Range: 0-300 3 Cl- + Pr+3 = PrCl3 -llnl_gamma 3 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+2 1.3095e-1 -1.2588e+4 -1.8075e+2 -1.9656e+2 # -Range: 0-300 4 Cl- + Pr+3 = PrCl4- -llnl_gamma 4 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+2 1.3647e-1 -1.5564e+4 -2.1485e+2 -2.4302e+2 # -Range: 0-300 Pr+3 + F- = PrF+2 -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+1 4.1115e-2 -2.5463e+3 -3.8236e+1 -3.976e+1 # -Range: 0-300 2 F- + Pr+3 = PrF2+ -llnl_gamma 4 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+2 8.5251e-2 -6.1908e+3 -9.9912e+1 -9.6675e+1 # -Range: 0-300 3 F- + Pr+3 = PrF3 -llnl_gamma 3 log_k 9.661 -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 # Enthalpy of formation: -410.8 kcal/mol -analytic 4.7885e+2 1.3764e-1 -1.208e+4 -1.898e+2 -1.8864e+2 # -Range: 0-300 4 F- + Pr+3 = PrF4- -llnl_gamma 4 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+2 1.4067e-1 -1.3523e+4 -2.1933e+2 -2.1118e+2 # -Range: 0-300 Pr+3 + HPO4-2 + H+ = PrH2PO4+2 -llnl_gamma 4.5 log_k 9.595 -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 # Enthalpy of formation: -481.5 kcal/mol -analytic 1.0501e+2 6.3059e-2 3.8161e+2 -4.6656e+1 5.9234e+0 # -Range: 0-300 Pr+3 + HCO3- = PrHCO3+2 -llnl_gamma 4.5 log_k 1.919 -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 # Enthalpy of formation: -336.8 kcal/mol -analytic 2.201e+1 2.8541e-2 1.4574e+3 -1.3522e+1 2.2734e+1 # -Range: 0-300 Pr+3 + HPO4-2 = PrHPO4+ -llnl_gamma 4 log_k 5.4 -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ # Enthalpy of formation: -0 kcal/mol Pr+3 + NO3- = PrNO3+2 -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+1 2.5214e-2 2.1756e+3 -1.149e+1 3.3943e+1 # -Range: 0-300 Pr+3 + H2O = PrO+ + 2 H+ -llnl_gamma 4 log_k -17.29 -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ # Enthalpy of formation: -209 kcal/mol -analytic 1.7927e+2 2.9467e-2 -1.3815e+4 -6.4259e+1 -2.1562e+2 # -Range: 0-300 2 H2O + Pr+3 = PrO2- + 4 H+ -llnl_gamma 4 log_k -37.5852 -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- # Enthalpy of formation: -233.4 kcal/mol -analytic -4.448e+1 -1.6327e-2 -7.9031e+3 1.9348e+1 -8.544e+5 # -Range: 0-300 2 H2O + Pr+3 = PrO2H + 3 H+ -llnl_gamma 3 log_k -26.5901 -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H # Enthalpy of formation: -250.1 kcal/mol -analytic 3.393e+2 4.4894e-2 -2.3769e+4 -1.2106e+2 -3.7099e+2 # -Range: 0-300 Pr+3 + H2O = PrOH+2 + 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+1 1.1073e-2 -5.9197e+3 -1.9525e+1 -9.2388e+1 # -Range: 0-300 Pr+3 + HPO4-2 = PrPO4 + H+ -llnl_gamma 3 log_k -0.7218 -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 # Enthalpy of formation: -0 kcal/mol SO4-2 + Pr+3 = PrSO4+ -llnl_gamma 4 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+2 8.4671e-2 -1.0638e+4 -1.1509e+2 -1.6608e+2 # -Range: 0-300 2 HPO4-2 + Pu+4 = Pu(HPO4)2 -llnl_gamma 3 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+2 3.2577e-1 -2.0881e+4 -3.7466e+2 -3.5492e+2 # -Range: 0-200 3 HPO4-2 + Pu+4 = Pu(HPO4)3-2 -llnl_gamma 4 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+2 2.3011e-1 -1.2752e+4 -2.5761e+2 -1.9917e+2 # -Range: 0-300 4 HPO4-2 + Pu+4 = Pu(HPO4)4-4 -llnl_gamma 4 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+2 3.073e-1 -1.3644e+4 -3.4573e+2 -2.1316e+2 # -Range: 0-300 2 H2O + Pu+4 = Pu(OH)2+2 + 2 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+1 6.8394e-3 -6.371e+3 -2.3833e+1 -9.9435e+1 # -Range: 0-300 3 H2O + Pu+4 = Pu(OH)3+ + 3 H+ -llnl_gamma 4 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+2 1.4199e-2 -8.4954e+3 -3.6278e+1 -1.3259e+2 # -Range: 0-300 4 H2O + Pu+4 = Pu(OH)4 + 4 H+ -llnl_gamma 3 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+2 1.0252e-1 -1.1289e+4 -1.1369e+2 -1.9181e+2 # -Range: 0-200 2 SO4-2 + Pu+4 = Pu(SO4)2 -llnl_gamma 3 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+2 1.9308e-1 -1.3213e+4 -2.1824e+2 -2.2457e+2 # -Range: 0-200 2 SO4-2 + Pu+3 = Pu(SO4)2- -llnl_gamma 4 log_k 6.32 -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- # Enthalpy of formation: -0 kcal/mol Pu+4 + F- = PuF+3 -llnl_gamma 5 log_k 8.46 -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 # Enthalpy of formation: -0 kcal/mol 2 F- + Pu+4 = PuF2+2 -llnl_gamma 4.5 log_k 15.4 -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 # Enthalpy of formation: -0 kcal/mol 3 F- + Pu+4 = PuF3+ -llnl_gamma 4 log_k 5.3 -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ # Enthalpy of formation: -0 kcal/mol 4 F- + Pu+4 = PuF4 -llnl_gamma 3 log_k 4.2 -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 # Enthalpy of formation: -0 kcal/mol Pu+3 + HPO4-2 + H+ = PuH2PO4+2 -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+2 6.4502e-2 -6.4723e+3 -8.2341e+1 -1.0106e+2 # -Range: 0-300 Pu+4 + HPO4-2 = PuHPO4+2 -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+2 7.1073e-2 -6.9134e+3 -8.5504e+1 -1.0794e+2 # -Range: 0-300 2 HCO3- + PuO2+2 = PuO2(CO3)2-2 + 2 H+ -llnl_gamma 4 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+2 7.6132e-2 -9.7187e+3 -1.0577e+2 -1.5173e+2 # -Range: 0-300 PuO2+2 + Cl- = PuO2Cl+ -llnl_gamma 4 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+1 3.8617e-2 -2.521e+3 -4.1075e+1 -3.9367e+1 # -Range: 0-300 PuO2+2 + F- = PuO2F+ -llnl_gamma 4 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+2 4.1224e-2 -2.0503e+3 -4.6009e+1 -3.2027e+1 # -Range: 0-300 2 F- + PuO2+2 = PuO2F2 -llnl_gamma 3 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+2 9.1597e-2 -4.4557e+3 -1.0362e+2 -7.5752e+1 # -Range: 0-200 3 F- + PuO2+2 = PuO2F3- -llnl_gamma 4 log_k 15.916 -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- # Enthalpy of formation: -1857.02 kJ/mol -analytic 3.6102e+2 8.6364e-2 -8.7129e+3 -1.3805e+2 -1.3606e+2 # -Range: 0-300 4 F- + PuO2+2 = PuO2F4-2 -llnl_gamma 4 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+2 1.3649e-1 -9.8336e+3 -1.851e+2 -1.5358e+2 # -Range: 0-300 PuO2+2 + HPO4-2 + H+ = PuO2H2PO4+ -llnl_gamma 4 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+2 6.8671e-2 -4.339e+3 -8.293e+1 -6.7768e+1 # -Range: 0-300 PuO2+ + H2O = PuO2OH + H+ -llnl_gamma 3 log_k -9.6674 -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH # Enthalpy of formation: -1130.85 kJ/mol -analytic 7.108e+1 2.6141e-2 -5.0337e+3 -2.8956e+1 -8.5504e+1 # -Range: 0-200 PuO2+2 + H2O = PuO2OH+ + H+ -llnl_gamma 4 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+0 1.1645e-3 -1.1299e+3 1.3419e+0 -1.4364e+5 # -Range: 0-300 SO4-2 + PuO2+2 = PuO2SO4 -llnl_gamma 3 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+2 7.3903e-2 -5.194e+3 -8.2833e+1 -8.8273e+1 # -Range: 0-200 Pu+3 + H2O = PuOH+2 + 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+0 3.0278e-3 -1.9675e+3 -1.61e+0 -1.1524e+5 # -Range: 0-300 Pu+4 + H2O = PuOH+3 + H+ -llnl_gamma 5 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+1 1.1119e-3 -3.9252e+3 -1.1609e+1 -6.126e+1 # -Range: 0-300 SO4-2 + Pu+3 = PuSO4+ -llnl_gamma 4 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+2 7.7154e-2 -4.2751e+3 -7.9646e+1 -6.6765e+1 # -Range: 0-300 SO4-2 + Pu+4 = PuSO4+2 -llnl_gamma 4.5 log_k 5.771 -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 # Enthalpy of formation: -1433.16 kJ/mol -analytic 1.9418e+2 7.5477e-2 -4.2767e+3 -7.9425e+1 -6.6792e+1 # -Range: 0-300 2 HAcetate + Ra+2 = Ra(Acetate)2 + 2 H+ -llnl_gamma 3 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+1 3.1254e-3 -6.4558e+3 -7.2253e+0 7.0689e+5 # -Range: 0-300 Ra+2 + HAcetate = RaAcetate+ + H+ -llnl_gamma 4 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+1 2.9956e-3 1.9313e+1 5.2767e+0 4.9771e+4 # -Range: 0-300 2 HAcetate + Rb+ = Rb(Acetate)2- + 2 H+ -llnl_gamma 4 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+2 -4.2101e-2 5.5792e+3 7.1152e+1 8.7114e+1 # -Range: 0-300 Rb+ + Br- = RbBr -llnl_gamma 3 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+2 3.3825e-2 -3.95e+3 -4.792e+1 -6.1671e+1 # -Range: 0-300 Rb+ + HAcetate = RbAcetate + H+ -llnl_gamma 3 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+1 -2.423e-3 -2.528e+3 -5.4433e+0 2.0344e+5 # -Range: 0-300 Rb+ + Cl- = RbCl -llnl_gamma 3 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+2 3.5557e-2 -4.0822e+3 -5.0412e+1 -6.3736e+1 # -Range: 0-300 Rb+ + F- = RbF -llnl_gamma 3 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+2 3.8188e-2 -3.8677e+3 -5.5109e+1 -6.0393e+1 # -Range: 0-300 Rb+ + I- = RbI -llnl_gamma 3 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+2 3.3121e-2 -3.4217e+3 -4.6096e+1 -5.3426e+1 # -Range: 0-300 2 Cl- + Ru+3 = Ru(Cl)2+ -llnl_gamma 4 log_k 3.7527 -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ # Enthalpy of formation: -0 kcal/mol 3 Cl- + Ru+3 = Ru(Cl)3 -llnl_gamma 3 log_k 4.2976 -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 # Enthalpy of formation: -0 kcal/mol 2 H2O + Ru+3 = Ru(OH)2+ + 2 H+ -llnl_gamma 4 log_k -3.5148 -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ # Enthalpy of formation: -0 kcal/mol Ru(OH)2+2 + Cl- = Ru(OH)2Cl+ -llnl_gamma 4 log_k 1.3858 -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ # Enthalpy of formation: -0 kcal/mol 2 Cl- + Ru(OH)2+2 = Ru(OH)2Cl2 -llnl_gamma 3 log_k 1.8081 -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 # Enthalpy of formation: -0 kcal/mol 3 Cl- + Ru(OH)2+2 = Ru(OH)2Cl3- -llnl_gamma 4 log_k 1.6172 -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- # Enthalpy of formation: -0 kcal/mol 4 Cl- + Ru(OH)2+2 = Ru(OH)2Cl4-2 -llnl_gamma 4 log_k 2.7052 -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 # Enthalpy of formation: -0 kcal/mol SO4-2 + Ru(OH)2+2 = Ru(OH)2SO4 -llnl_gamma 3 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 2 H2O + Ru(OH)2+2 = Ru(OH)4 + 2 H+ -llnl_gamma 3 # 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 SO4-2 + Ru+3 = Ru(SO4)2- -llnl_gamma 4 log_k 3.0627 -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- # Enthalpy of formation: -0 kcal/mol 4 Ru(OH)2+2 + 4 H2O = Ru4(OH)12+4 + 4 H+ -llnl_gamma 5.5 log_k 7.196 -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 # Enthalpy of formation: -0 kcal/mol Ru+2 + Cl- = RuCl+ -llnl_gamma 4 log_k -0.4887 -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ # Enthalpy of formation: -0 kcal/mol Ru+3 + Cl- = RuCl+2 -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 Cl- + Ru+3 = RuCl4- -llnl_gamma 4 log_k 4.1418 -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- # Enthalpy of formation: -0 kcal/mol 5 Cl- + Ru+3 = RuCl5-2 -llnl_gamma 4 log_k 3.8457 -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 # Enthalpy of formation: -0 kcal/mol 6 Cl- + Ru+3 = RuCl6-3 -llnl_gamma 4 log_k 3.4446 -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 # Enthalpy of formation: -0 kcal/mol Ru+3 + H2O = RuOH+2 + 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 SO4-2 + Ru+2 = RuSO4 -llnl_gamma 3 log_k 2.3547 -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 # Enthalpy of formation: -0 kcal/mol SO4-2 + Ru+3 = RuSO4+ -llnl_gamma 4 log_k 1.9518 -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ # Enthalpy of formation: -0 kcal/mol HS- = S-2 + H+ -llnl_gamma 5 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+1 3.2913e-2 -5.0784e+3 -4.1812e+1 -7.9273e+1 # -Range: 0-300 2 H+ + 2 SO3-2 = S2O5-2 + H2O -llnl_gamma 4 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+3 0.62883E-1 -0.18005E+4 -0.50798E+2 -0.28132E+2 # -Range: 0-300 2 H+ + SO3-2 = SO2 + H2O -llnl_gamma 3 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+1 6.2127e-2 -1.1072e+3 -4.031e+1 -1.7305e+1 # -Range: 0-300 Sb(OH)3 + H+ = Sb(OH)2+ + H2O -llnl_gamma 4 log_k 1.49 -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ # Enthalpy of formation: -0 kcal/mol -analytic -4.9192e+0 -1.6439e-4 1.4777e+3 6.0724e-1 2.3059e+1 # -Range: 0-300 Sb(OH)3 + H+ + F- = Sb(OH)2F + H2O -llnl_gamma 3 log_k 7.17 -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F # Enthalpy of formation: -0 kcal/mol -analytic -1.6961e+2 5.7364e-2 2.7207e+4 3.7969e+1 -2.2834e+6 # -Range: 0-300 Sb(OH)3 + H2O = Sb(OH)4- + H+ -llnl_gamma 4 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+1 -6.7112e-3 -4.8976e+3 -1.7138e+1 -8.3725e+4 # -Range: 0-300 4 HS- + 2 Sb(OH)3 + 2 H+ = Sb2S4-2 + 6 H2O -llnl_gamma 4 log_k 39.11 -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 # Enthalpy of formation: -0 kcal/mol -analytic 1.7631e+2 8.3686e-2 9.7091e+3 -7.8605e+1 1.5145e+2 # -Range: 0-300 4 Cl- + 3 H+ + Sb(OH)3 = SbCl4- + 3 H2O -llnl_gamma 4 log_k 3.072 -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- # Enthalpy of formation: -0 kcal/mol 2 HAcetate + Sc+3 = Sc(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 -3.9443e-5 2.1444e+2 1.2616e+1 5.5442e+5 # -Range: 0-300 3 HAcetate + Sc+3 = Sc(Acetate)3 + 3 H+ -llnl_gamma 3 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+1 1.6181e-3 7.5022e+2 1.3988e+1 7.354e+5 # -Range: 0-300 Sc+3 + HAcetate = ScAcetate+2 + 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 -2.34e+1 1.3144e-4 1.1125e+2 7.3527e+0 3.0025e+5 # -Range: 0-300 6 F- + 4 H+ + SiO2 = SiF6-2 + 2 H2O -llnl_gamma 4 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+2 1.0685e-1 5.8428e+2 -9.6798e+1 9.0486e+0 # -Range: 0-300 2 HAcetate + Sm+3 = Sm(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 2.1732e-3 -1.0267e+3 2.9516e+0 4.4389e+5 # -Range: 0-300 3 HAcetate + Sm+3 = Sm(Acetate)3 + 3 H+ -llnl_gamma 3 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+1 1.1047e-3 -5.1181e+2 3.4797e+0 5.0618e+5 # -Range: 0-300 2 HCO3- + Sm+3 = Sm(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.8576 -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Sm+3 = Sm(HPO4)2- -llnl_gamma 4 log_k 9.4 -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 HPO4-2 + Sm+3 = Sm(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + Sm+3 = Sm(SO4)2- -llnl_gamma 4 log_k 5.2 -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- # Enthalpy of formation: -0 kcal/mol Sm+3 + HAcetate = SmAcetate+2 + 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+1 1.0889e-3 -5.1061e+2 3.3317e+0 2.6395e+5 # -Range: 0-300 Sm+3 + HCO3- = SmCO3+ + H+ -llnl_gamma 4 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+2 5.3703e-2 -7.0193e+3 -9.2863e+1 -1.096e+2 # -Range: 0-300 Sm+3 + Cl- = SmCl+2 -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+1 3.9428e-2 -2.4198e+3 -3.9718e+1 -3.7787e+1 # -Range: 0-300 2 Cl- + Sm+3 = SmCl2+ -llnl_gamma 4 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+2 8.4154e-2 -7.2061e+3 -1.0493e+2 -1.1252e+2 # -Range: 0-300 3 Cl- + Sm+3 = SmCl3 -llnl_gamma 3 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+2 1.352e-1 -1.4325e+4 -1.972e+2 -2.2367e+2 # -Range: 0-300 4 Cl- + Sm+3 = SmCl4- -llnl_gamma 4 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+2 1.4212e-1 -1.7982e+4 -2.3782e+2 -2.8077e+2 # -Range: 0-300 Sm+3 + F- = SmF+2 -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+2 4.3117e-2 -3.2853e+3 -4.5499e+1 -5.1297e+1 # -Range: 0-300 2 F- + Sm+3 = SmF2+ -llnl_gamma 4 log_k 7.6379 -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ # Enthalpy of formation: -322.2 kcal/mol -analytic 2.803e+2 8.8143e-2 -7.2857e+3 -1.1092e+2 -1.1377e+2 # -Range: 0-300 3 F- + Sm+3 = SmF3 -llnl_gamma 3 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+2 1.4191e-1 -1.3728e+4 -2.0628e+2 -2.1436e+2 # -Range: 0-300 4 F- + Sm+3 = SmF4- -llnl_gamma 4 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+2 1.4659e-1 -1.5887e+4 -2.4275e+2 -2.4809e+2 # -Range: 0-300 Sm+3 + HPO4-2 + H+ = SmH2PO4+2 -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+2 6.4959e-2 -3.9576e+2 -5.3772e+1 -6.2124e+0 # -Range: 0-300 Sm+3 + HCO3- = SmHCO3+2 -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 5.552e+1 3.3265e-2 -7.3142e+2 -2.4727e+1 -1.143e+1 # -Range: 0-300 Sm+3 + HPO4-2 = SmHPO4+ -llnl_gamma 4 log_k 5.6 -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ # Enthalpy of formation: -0 kcal/mol Sm+3 + NO3- = SmNO3+2 -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+1 2.7125e-2 1.5091e+3 -1.8632e+1 2.3537e+1 # -Range: 0-300 Sm+3 + H2O = SmO+ + 2 H+ -llnl_gamma 4 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+2 3.0198e-2 -1.3791e+4 -6.6588e+1 -2.1526e+2 # -Range: 0-300 2 H2O + Sm+3 = SmO2- + 4 H+ -llnl_gamma 4 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+1 -8.3384e-3 -1.0325e+4 -1.5506e+0 -6.7392e+5 # -Range: 0-300 2 H2O + Sm+3 = SmO2H + 3 H+ -llnl_gamma 3 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+2 5.3761e-2 -2.4317e+4 -1.3305e+2 -3.7956e+2 # -Range: 0-300 Sm+3 + H2O = SmOH+2 + 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+1 1.1977e-2 -6.0852e+3 -2.2198e+1 -9.4972e+1 # -Range: 0-300 Sm+3 + HPO4-2 = SmPO4 + H+ -llnl_gamma 3 log_k -0.2218 -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 # Enthalpy of formation: -0 kcal/mol Sm+3 + SO4-2 = SmSO4+ -llnl_gamma 4 log_k 3.643 -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ # Enthalpy of formation: -377.8 kcal/mol -analytic 3.0597e+2 8.6258e-2 -9.0231e+3 -1.2032e+2 -1.4089e+2 # -Range: 0-300 2 H2O + Sn+2 = Sn(OH)2 + 2 H+ -llnl_gamma 3 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+1 -1.0893e-2 -1.2048e+3 1.51e+1 -2.0445e+1 # -Range: 0-200 2 H2O + Sn+4 = Sn(OH)2+2 + 2 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+1 5.9697e-3 3.3953e+3 4.8158e+0 -3.2042e+5 # -Range: 0-300 3 H2O + Sn+4 = Sn(OH)3+ + 3 H+ -llnl_gamma 4 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+1 8.858e-3 5.3803e+3 7.4994e+0 -4.8389e+5 # -Range: 0-300 3 H2O + Sn+2 = Sn(OH)3- + 3 H+ -llnl_gamma 4 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+2 1.9943e-2 -1.07e+4 -5.8031e+1 -1.6701e+2 # -Range: 0-300 4 H2O + Sn+4 = Sn(OH)4 + 4 H+ -llnl_gamma 3 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+1 -2.2641e-2 2.6682e+3 3.1614e+1 4.5337e+1 # -Range: 0-200 2 SO4-2 + Sn+4 = Sn(SO4)2 -llnl_gamma 3 log_k -0.8072 -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 # Enthalpy of formation: -0 kcal/mol Sn+2 + Cl- = SnCl+ -llnl_gamma 4 log_k 1.05 -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ # Enthalpy of formation: -0 kcal/mol -analytic 3.0558e+2 8.2458e-2 -8.9329e+3 -1.2088e+2 -1.3948e+2 # -Range: 0-300 2 Cl- + Sn+2 = SnCl2 -llnl_gamma 3 log_k 1.71 -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 # Enthalpy of formation: -0 kcal/mol -analytic 3.66e+2 1.0753e-1 -1.0006e+4 -1.466e+2 -1.5624e+2 # -Range: 0-300 3 Cl- + Sn+2 = SnCl3- -llnl_gamma 4 log_k 1.69 -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- # Enthalpy of formation: -0 kcal/mol -analytic 3.6019e+2 1.0602e-1 -1.0337e+4 -1.4363e+2 -1.6141e+2 # -Range: 0-300 Sn+2 + F- = SnF+ -llnl_gamma 4 log_k 4.08 -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ # Enthalpy of formation: -0 kcal/mol -analytic 3.002e+2 7.5485e-2 -8.4231e+3 -1.1734e+2 -1.3152e+2 # -Range: 0-300 2 F- + Sn+2 = SnF2 -llnl_gamma 3 log_k 6.68 -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 # Enthalpy of formation: -0 kcal/mol -analytic 4.1241e+2 1.0988e-1 -1.1151e+4 -1.6207e+2 -1.7413e+2 # -Range: 0-300 3 F- + Sn+2 = SnF3- -llnl_gamma 4 log_k 9.46 -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- # Enthalpy of formation: -0 kcal/mol -analytic 4.1793e+2 1.0898e-1 -1.1402e+4 -1.6273e+2 -1.7803e+2 # -Range: 0-300 Sn+2 + H2O = SnOH+ + H+ -llnl_gamma 4 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+1 1.9149e-2 -3.3745e+3 -3.056e+1 -5.2679e+1 # -Range: 0-300 Sn+4 + H2O = SnOH+3 + H+ -llnl_gamma 5 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+1 2.8878e-3 1.9476e+3 2.6622e+0 -1.6274e+5 # -Range: 0-300 Sn+4 + SO4-2 = SnSO4+2 -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 HAcetate + Sr+2 = Sr(Acetate)2 + 2 H+ -llnl_gamma 3 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+1 4.7082e-3 -5.2538e+3 -5.2337e+0 7.4721e+5 # -Range: 0-300 Sr+2 + HAcetate = SrAcetate+ + H+ -llnl_gamma 4 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+1 1.2481e-3 -7.569e+2 4.276e+0 1.98e+5 # -Range: 0-300 Sr+2 + HCO3- = SrCO3 + H+ -llnl_gamma 3 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+2 5.2582e-2 -8.4861e+3 -8.7975e+1 -1.3248e+2 # -Range: 0-300 Sr+2 + Cl- = SrCl+ -llnl_gamma 4 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+1 3.9042e-2 -2.1458e+3 -4.0105e+1 -3.3511e+1 # -Range: 0-300 Sr+2 + F- = SrF+ -llnl_gamma 4 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+1 3.7609e-2 -1.9012e+3 -3.8379e+1 -2.9693e+1 # -Range: 0-300 Sr+2 + HPO4-2 + H+ = SrH2PO4+ -llnl_gamma 4 log_k 0.73 -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ # Enthalpy of formation: -0 kcal/mol Sr+2 + HPO4-2 = SrHPO4 -llnl_gamma 3 log_k 2.06 -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 # Enthalpy of formation: -0 kcal/mol Sr+2 + NO3- = SrNO3+ -llnl_gamma 4 log_k 0.8 -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ # Enthalpy of formation: -0 kcal/mol Sr+2 + H2O = SrOH+ + H+ -llnl_gamma 4 log_k -13.29 -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Sr+2 = SrP2O7-2 + H2O -llnl_gamma 4 log_k 1.6537 -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 # Enthalpy of formation: -0 kcal/mol Sr+2 + SO4-2 = SrSO4 -llnl_gamma 3 log_k 2.3 -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 # Enthalpy of formation: -0 kcal/mol 2 HAcetate + Tb+3 = Tb(Acetate)2+ + 2 H+ -llnl_gamma 4 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 -2.391e+1 1.3433e-3 -8.08e+2 6.3895e+0 4.8619e+5 # -Range: 0-300 3 HAcetate + Tb+3 = Tb(Acetate)3 + 3 H+ -llnl_gamma 3 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+1 4.2361e-3 -1.562e+3 -3.9317e-1 6.5745e+5 # -Range: 0-300 2 HCO3- + Tb+3 = Tb(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.5576 -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Tb+3 = Tb(HPO4)2- -llnl_gamma 4 log_k 9.7 -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Tb+3 = Tb(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + Tb+3 = Tb(SO4)2- -llnl_gamma 4 log_k 5 -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- # Enthalpy of formation: -0 kcal/mol Tb+3 + HAcetate = TbAcetate+2 + 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+1 6.429e-4 -3.4442e+2 5.0994e+0 2.7304e+5 # -Range: 0-300 Tb+3 + HCO3- = TbCO3+ + H+ -llnl_gamma 4 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+2 5.4185e-2 -6.4127e+3 -8.9112e+1 -1.0013e+2 # -Range: 0-300 Tb+3 + Cl- = TbCl+2 -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+1 3.7367e-2 -1.4676e+3 -3.114e+1 -2.2921e+1 # -Range: 0-300 2 Cl- + Tb+3 = TbCl2+ -llnl_gamma 4 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+2 7.9609e-2 -5.0958e+3 -8.6337e+1 -7.9576e+1 # -Range: 0-300 3 Cl- + Tb+3 = TbCl3 -llnl_gamma 3 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+2 1.2809e-1 -1.0704e+4 -1.6583e+2 -1.6715e+2 # -Range: 0-300 4 Cl- + Tb+3 = TbCl4- -llnl_gamma 4 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+2 1.2926e-1 -1.2117e+4 -1.8639e+2 -1.8921e+2 # -Range: 0-300 Tb+3 + F- = TbF+2 -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+1 4.1327e-2 -2.3647e+3 -3.7293e+1 -3.6927e+1 # -Range: 0-300 2 F- + Tb+3 = TbF2+ -llnl_gamma 4 log_k 8.151 -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ # Enthalpy of formation: -324.3 kcal/mol -analytic 2.31e+2 8.4094e-2 -5.2548e+3 -9.3051e+1 -8.2065e+1 # -Range: 0-300 3 F- + Tb+3 = TbF3 -llnl_gamma 3 log_k 10.6872 -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 # Enthalpy of formation: -410.2 kcal/mol -analytic 4.373e+2 1.3479e-1 -1.0128e+4 -1.7489e+2 -1.5817e+2 # -Range: 0-300 4 F- + Tb+3 = TbF4- -llnl_gamma 4 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+2 1.3511e-1 -1.0189e+4 -1.9347e+2 -1.5913e+2 # -Range: 0-300 Tb+3 + HPO4-2 + H+ = TbH2PO4+2 -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+2 6.2886e-2 6.0975e+2 -4.5178e+1 9.4847e+0 # -Range: 0-300 Tb+3 + HCO3- = TbHCO3+2 -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+1 2.8365e-2 1.6982e+3 -1.2044e+1 2.6494e+1 # -Range: 0-300 Tb+3 + HPO4-2 = TbHPO4+ -llnl_gamma 4 log_k 5.8 -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ # Enthalpy of formation: -0 kcal/mol Tb+3 + NO3- = TbNO3+2 -llnl_gamma 4.5 log_k 0.508 -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 # Enthalpy of formation: -223.8 kcal/mol -analytic 8.7852e+0 2.4868e-2 2.5553e+3 -9.7944e+0 3.9871e+1 # -Range: 0-300 Tb+3 + H2O = TbO+ + 2 H+ -llnl_gamma 4 log_k -16.1904 -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ # Enthalpy of formation: -209 kcal/mol -analytic 1.7975e+2 2.9563e-2 -1.3407e+4 -6.4573e+1 -2.0926e+2 # -Range: 0-300 2 H2O + Tb+3 = TbO2- + 4 H+ -llnl_gamma 4 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+2 1.1804e-2 -1.9821e+4 -5.6781e+1 -3.0933e+2 # -Range: 0-300 2 H2O + Tb+3 = TbO2H + 3 H+ -llnl_gamma 3 log_k -25.0508 -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H # Enthalpy of formation: -251 kcal/mol -analytic 3.2761e+2 4.5225e-2 -2.2652e+4 -1.1727e+2 -3.5356e+2 # -Range: 0-300 Tb+3 + H2O = TbOH+2 + 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+1 1.1625e-2 -5.8143e+3 -2.0759e+1 -9.0744e+1 # -Range: 0-300 Tb+3 + HPO4-2 = TbPO4 + H+ -llnl_gamma 3 log_k 0.0782 -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 # Enthalpy of formation: -0 kcal/mol Tb+3 + SO4-2 = TbSO4+ -llnl_gamma 4 log_k 3.643 -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ # Enthalpy of formation: -379.6 kcal/mol -analytic 2.9633e+2 8.5155e-2 -8.6346e+3 -1.1682e+2 -1.3482e+2 # -Range: 0-300 2 H2O + TcO+2 = TcO(OH)2 + 2 H+ -llnl_gamma 3 log_k -3.3221 -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 # Enthalpy of formation: -0 kcal/mol TcO+2 + H2O = TcOOH+ + H+ -llnl_gamma 4 log_k -1.1355 -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + 2 H+ + Th+4 = Th(H2PO4)2+2 -llnl_gamma 4.5 log_k 23.207 -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Th+4 = Th(HPO4)2 -llnl_gamma 3 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+2 2.3099e-1 -1.299e+4 -2.6457e+2 -2.2082e+2 # -Range: 0-200 3 HPO4-2 + Th+4 = Th(HPO4)3-2 -llnl_gamma 4 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 H2O + Th+4 = Th(OH)2+2 + 2 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+1 3.4195e-3 -3.7553e+2 3.1299e+0 -2.9696e+5 # -Range: 0-300 3 H2O + Th+4 = Th(OH)3+ + 3 H+ -llnl_gamma 4 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 H2O + Th+4 = Th(OH)4 + 4 H+ -llnl_gamma 3 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+1 1.555e-2 -5.668e+3 -1.2598e+1 -9.6262e+1 # -Range: 0-200 2 SO4-2 + Th+4 = Th(SO4)2 -llnl_gamma 3 log_k 9.617 -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 # Enthalpy of formation: -610.895 kcal/mol -analytic 4.6425e+2 1.6769e-1 -1.1195e+4 -1.8875e+2 -1.9027e+2 # -Range: 0-200 3 SO4-2 + Th+4 = Th(SO4)3-2 -llnl_gamma 4 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 SO4-2 + Th+4 = Th(SO4)4-4 -llnl_gamma 4 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 Th+4 + 2 H2O = Th2(OH)2+6 + 2 H+ -llnl_gamma 6 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+1 -4.1348e-3 -6.4415e+3 -2.12e+1 -1.0053e+2 # -Range: 0-300 8 H2O + 4 Th+4 = Th4(OH)8+8 + 8 H+ -llnl_gamma 6 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+2 -2.3504e-3 -2.441e+4 -8.7873e+1 -3.8097e+2 # -Range: 0-300 15 H2O + 6 Th+4 = Th6(OH)15+9 + 15 H+ -llnl_gamma 6 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+2 3.3015e-3 -4.5237e+4 -1.6654e+2 -7.0603e+2 # -Range: 0-300 Th+4 + Cl- = ThCl+3 -llnl_gamma 5 log_k 0.9536 -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 # Enthalpy of formation: -223.718 kcal/mol -analytic 9.743e+1 3.9398e-2 -1.8653e+3 -4.1202e+1 -2.9135e+1 # -Range: 0-300 2 Cl- + Th+4 = ThCl2+2 -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 Cl- + Th+4 = ThCl3+ -llnl_gamma 4 log_k 1.4975 -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ # Enthalpy of formation: -0 kcal/mol 4 Cl- + Th+4 = ThCl4 -llnl_gamma 3 log_k 1.0731 -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 # Enthalpy of formation: -0 kcal/mol Th+4 + F- = ThF+3 -llnl_gamma 5 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+2 3.9201e-2 -2.2118e+3 -4.5736e+1 -3.4548e+1 # -Range: 0-300 2 F- + Th+4 = ThF2+2 -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 2.32e+2 7.9567e-2 -4.4418e+3 -9.1617e+1 -6.9379e+1 # -Range: 0-300 3 F- + Th+4 = ThF3+ -llnl_gamma 4 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+2 1.2149e-1 -6.5065e+3 -1.377e+2 -1.0163e+2 # -Range: 0-300 4 F- + Th+4 = ThF4 -llnl_gamma 3 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+2 2.1878e-1 -1.1938e+4 -2.4857e+2 -2.0294e+2 # -Range: 0-200 Th+4 + HPO4-2 + H+ = ThH2PO4+3 -llnl_gamma 5 log_k 11.7061 -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 # Enthalpy of formation: -0 kcal/mol 2 H+ + Th+4 + HPO4-2 = ThH3PO4+4 -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 Th+4 + HPO4-2 = ThHPO4+2 -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 Th+4 + H2O = ThOH+3 + H+ -llnl_gamma 5 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+1 5.1532e-3 -8.6396e+2 -4.842e+0 -9.2609e+4 # -Range: 0-300 Th+4 + SO4-2 = ThSO4+2 -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+2 7.5245e-2 -4.501e+3 -7.9379e+1 -7.0291e+1 # -Range: 0-300 2 HAcetate + Tl+ = Tl(Acetate)2- + 2 H+ -llnl_gamma 4 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+2 -4.0616e-2 5.0741e+3 6.7216e+1 7.9229e+1 # -Range: 0-300 Tl+ + HAcetate = TlAcetate + H+ -llnl_gamma 3 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+0 -3.4368e-3 -2.1748e+3 -3.1454e+0 1.7273e+5 # -Range: 0-300 2 HAcetate + Tm+3 = Tm(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 2.0256e-3 -1.1525e+3 8.2163e+0 6.182e+5 # -Range: 0-300 3 HAcetate + Tm+3 = Tm(Acetate)3 + 3 H+ -llnl_gamma 3 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 -2.89e+1 4.9633e-3 -1.6574e+3 6.0186e+0 8.6624e+5 # -Range: 0-300 2 HCO3- + Tm+3 = Tm(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.1576 -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Tm+3 = Tm(HPO4)2- -llnl_gamma 4 log_k 10.1 -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Tm+3 = Tm(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + Tm+3 = Tm(SO4)2- -llnl_gamma 4 log_k 5.1 -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- # Enthalpy of formation: -0 kcal/mol Tm+3 + HAcetate = TmAcetate+2 + 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+1 1.2043e-3 -6.2777e+2 4.8318e+0 3.3363e+5 # -Range: 0-300 Tm+3 + HCO3- = TmCO3+ + H+ -llnl_gamma 4 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+2 5.4733e-2 -6.9382e+3 -9.4581e+1 -1.0833e+2 # -Range: 0-300 Tm+3 + Cl- = TmCl+2 -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+1 3.7655e-2 -1.5701e+3 -3.2531e+1 -2.4523e+1 # -Range: 0-300 2 Cl- + Tm+3 = TmCl2+ -llnl_gamma 4 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+2 7.9173e-2 -4.8574e+3 -8.5202e+1 -7.5855e+1 # -Range: 0-300 3 Cl- + Tm+3 = TmCl3 -llnl_gamma 3 log_k -0.4669 -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 # Enthalpy of formation: -287 kcal/mol -analytic 3.9793e+2 1.2777e-1 -1.007e+4 -1.6272e+2 -1.5725e+2 # -Range: 0-300 4 Cl- + Tm+3 = TmCl4- -llnl_gamma 4 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+2 1.2655e-1 -1.0713e+4 -1.7716e+2 -1.673e+2 # -Range: 0-300 Tm+3 + F- = TmF+2 -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+1 4.189e-2 -2.5909e+3 -3.9059e+1 -4.0457e+1 # -Range: 0-300 2 F- + Tm+3 = TmF2+ -llnl_gamma 4 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+2 8.4119e-2 -5.2144e+3 -9.2558e+1 -8.1433e+1 # -Range: 0-300 3 F- + Tm+3 = TmF3 -llnl_gamma 3 log_k 10.9804 -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 # Enthalpy of formation: -412 kcal/mol -analytic 4.2855e+2 1.3445e-1 -9.7045e+3 -1.7177e+2 -1.5156e+2 # -Range: 0-300 4 F- + Tm+3 = TmF4- -llnl_gamma 4 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+2 1.3386e-1 -9.179e+3 -1.865e+2 -1.4337e+2 # -Range: 0-300 Tm+3 + HPO4-2 + H+ = TmH2PO4+2 -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 1.036e+2 6.3085e-2 6.0731e+2 -4.6456e+1 9.4456e+0 # -Range: 0-300 Tm+3 + HCO3- = TmHCO3+2 -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+1 3.101e-2 2.988e+2 -1.6791e+1 4.6524e+0 # -Range: 0-300 Tm+3 + HPO4-2 = TmHPO4+ -llnl_gamma 4 log_k 5.9 -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ # Enthalpy of formation: -0 kcal/mol Tm+3 + NO3- = TmNO3+2 -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+1 2.4898e-2 2.5664e+3 -1.0861e+1 4.0043e+1 # -Range: 0-300 Tm+3 + H2O = TmO+ + 2 H+ -llnl_gamma 4 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+2 2.8756e-2 -1.3096e+4 -6.315e+1 -2.0441e+2 # -Range: 0-300 2 H2O + Tm+3 = TmO2- + 4 H+ -llnl_gamma 4 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+1 -5.2802e-3 -1.1318e+4 -8.4764e+0 -4.6998e+5 # -Range: 0-300 2 H2O + Tm+3 = TmO2H + 3 H+ -llnl_gamma 3 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+2 4.4527e-2 -2.1821e+4 -1.1345e+2 -3.4059e+2 # -Range: 0-300 Tm+3 + H2O = TmOH+2 + 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+1 1.1162e-2 -5.6381e+3 -2.0074e+1 -8.7994e+1 # -Range: 0-300 Tm+3 + HPO4-2 = TmPO4 + H+ -llnl_gamma 3 log_k 0.4782 -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 # Enthalpy of formation: -0 kcal/mol Tm+3 + SO4-2 = TmSO4+ -llnl_gamma 4 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+2 8.607e-2 -8.9592e+3 -1.1979e+2 -1.3989e+2 # -Range: 0-300 4 HCO3- + U+4 = U(CO3)4-4 + 4 H+ -llnl_gamma 4 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 HCO3- + U+4 = U(CO3)5-6 + 5 H+ -llnl_gamma 4 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 6.302e+2 1.9391e-1 -1.9238e+4 -2.5912e+2 -3.0038e+2 # -Range: 0-300 2 NO3- + U+4 = U(NO3)2+2 -llnl_gamma 4.5 log_k 2.261 -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 # Enthalpy of formation: -0 kcal/mol 4 H2O + U+4 = U(OH)4 + 4 H+ -llnl_gamma 3 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+2 9.8204e-2 -9.4428e+3 -1.0871e+2 -1.6045e+2 # -Range: 0-200 2 Thiocyanate- + U+4 = U(Thiocyanate)2+2 -llnl_gamma 4.5 log_k 4.26 -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 # Enthalpy of formation: -456.4 kJ/mol -analytic 6.2193e+0 2.7673e-2 2.4326e+3 -7.4158e+0 3.7957e+1 # -Range: 0-300 2 SO4-2 + U+4 = U(SO4)2 -llnl_gamma 3 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+2 1.7832e-1 -1.1901e+4 -2.0111e+2 -2.0227e+2 # -Range: 0-200 U+4 + Br- = UBr+3 -llnl_gamma 5 log_k 1.424 -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 # Enthalpy of formation: -0 kcal/mol U+4 + Cl- = UCl+3 -llnl_gamma 5 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+1 4.1718e-2 -7.0675e+2 -4.1532e+1 -1.1056e+1 # -Range: 0-300 U+4 + F- = UF+3 -llnl_gamma 5 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+2 3.8097e-2 -2.2531e+3 -4.5594e+1 -3.5193e+1 # -Range: 0-300 2 F- + U+4 = UF2+2 -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+2 7.7064e-2 -4.8455e+3 -9.1296e+1 -7.5679e+1 # -Range: 0-300 3 F- + U+4 = UF3+ -llnl_gamma 4 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+2 1.1714e-1 -7.4569e+3 -1.3714e+2 -1.1646e+2 # -Range: 0-300 4 F- + U+4 = UF4 -llnl_gamma 3 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+2 2.7922e-1 -1.6213e+4 -3.1881e+2 -2.7559e+2 # -Range: 0-200 5 F- + U+4 = UF5- -llnl_gamma 4 log_k 26.811 -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- # Enthalpy of formation: -0 kcal/mol 6 F- + U+4 = UF6-2 -llnl_gamma 4 log_k 28.8412 -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 # Enthalpy of formation: -0 kcal/mol U+4 + I- = UI+3 -llnl_gamma 5 log_k 1.2151 -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 # Enthalpy of formation: -0 kcal/mol U+4 + NO3- = UNO3+3 -llnl_gamma 5 log_k 1.4506 -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 # Enthalpy of formation: -0 kcal/mol 2 HCO3- + UO2+2 = UO2(CO3)2-2 + 2 H+ -llnl_gamma 4 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+2 8.1552e-2 -9.0918e+3 -1.0638e+2 -1.4195e+2 # -Range: 0-300 3 HCO3- + UO2+ = UO2(CO3)3-5 + 3 H+ -llnl_gamma 4 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 HCO3- + UO2+2 = UO2(CO3)3-4 + 3 H+ -llnl_gamma 4 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+2 1.1789e-1 -1.0233e+4 -1.5738e+2 -1.5978e+2 # -Range: 0-300 3 H+ + 2 HPO4-2 + UO2+2 = UO2(H2PO4)(H3PO4)+ -llnl_gamma 4 log_k 22.7537 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + 2 H+ + UO2+2 = UO2(H2PO4)2 -llnl_gamma 3 log_k 21.7437 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 # Enthalpy of formation: -0 kcal/mol 2 IO3- + UO2+2 = UO2(IO3)2 -llnl_gamma 3 log_k 2.9969 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 # Enthalpy of formation: -0 kcal/mol 2 N3- + UO2+2 = UO2(N3)2 -llnl_gamma 3 log_k 4.3301 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 # Enthalpy of formation: -0 kcal/mol 3 N3- + UO2+2 = UO2(N3)3- -llnl_gamma 4 log_k 5.7401 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- # Enthalpy of formation: -0 kcal/mol 4 N3- + UO2+2 = UO2(N3)4-2 -llnl_gamma 4 log_k 4.92 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 # Enthalpy of formation: -0 kcal/mol 2 H2O + UO2+2 = UO2(OH)2 + 2 H+ -llnl_gamma 3 log_k -10.3146 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 # Enthalpy of formation: -0 kcal/mol 3 H2O + UO2+2 = UO2(OH)3- + 3 H+ -llnl_gamma 4 log_k -19.2218 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- # Enthalpy of formation: -0 kcal/mol 4 H2O + UO2+2 = UO2(OH)4-2 + 4 H+ -llnl_gamma 4 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 Thiocyanate- + UO2+2 = UO2(Thiocyanate)2 -llnl_gamma 3 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+1 3.284e-2 -2.4849e+3 -3.8162e+1 -4.2231e+1 # -Range: 0-200 3 Thiocyanate- + UO2+2 = UO2(Thiocyanate)3- -llnl_gamma 4 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+1 2.2714e-2 4.9707e+2 -9.2785e+0 7.7512e+0 # -Range: 0-300 2 SO3-2 + UO2+2 = UO2(SO3)2-2 -llnl_gamma 4 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 SO4-2 + UO2+2 = UO2(SO4)2-2 -llnl_gamma 4 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+2 1.3536e-1 -1.0813e+4 -1.613e+2 -1.6884e+2 # -Range: 0-300 UO2+2 + Br- = UO2Br+ -llnl_gamma 4 log_k 0.184 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ # Enthalpy of formation: -0 kcal/mol UO2+2 + BrO3- = UO2BrO3+ -llnl_gamma 4 log_k 0.551 -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ # Enthalpy of formation: -1085.6 kJ/mol -analytic 8.2618e+1 2.6921e-2 -2.0144e+3 -3.3673e+1 -3.1457e+1 # -Range: 0-300 UO2+2 + HCO3- = UO2CO3 + H+ -llnl_gamma 3 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+1 2.8127e-2 -2.4347e+3 -3.0217e+1 -4.1371e+1 # -Range: 0-200 UO2+2 + Cl- = UO2Cl+ -llnl_gamma 4 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+1 3.8869e-2 -2.3178e+3 -4.1133e+1 -3.6196e+1 # -Range: 0-300 2 Cl- + UO2+2 = UO2Cl2 -llnl_gamma 3 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+1 1.384e-2 -1.3664e+3 -1.4043e+1 -2.3216e+1 # -Range: 0-200 UO2+2 + ClO3- = UO2ClO3+ -llnl_gamma 4 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+1 2.8926e-2 -2.3068e+3 -3.9057e+1 -3.6025e+1 # -Range: 0-300 UO2+2 + F- = UO2F+ -llnl_gamma 4 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+2 4.0682e-2 -2.4467e+3 -4.5914e+1 -3.8212e+1 # -Range: 0-300 2 F- + UO2+2 = UO2F2 -llnl_gamma 3 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+2 9.919e-2 -5.8371e+3 -1.1242e+2 -9.9219e+1 # -Range: 0-200 3 F- + UO2+2 = UO2F3- -llnl_gamma 4 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+2 9.216e-2 -8.7975e+3 -1.2972e+2 -1.3738e+2 # -Range: 0-300 4 F- + UO2+2 = UO2F4-2 -llnl_gamma 4 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+2 1.3808e-1 -1.0705e+4 -1.7657e+2 -1.6718e+2 # -Range: 0-300 UO2+2 + HPO4-2 + H+ = UO2H2PO4+ -llnl_gamma 4 log_k 11.6719 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ # Enthalpy of formation: -0 kcal/mol 2 H+ + UO2+2 + HPO4-2 = UO2H3PO4+2 -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 UO2+2 + HPO4-2 = UO2HPO4 -llnl_gamma 3 log_k 8.4398 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 # Enthalpy of formation: -0 kcal/mol UO2+2 + IO3- = UO2IO3+ -llnl_gamma 4 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+2 2.962e-2 -3.2441e+3 -4.0618e+1 -5.0651e+1 # -Range: 0-300 UO2+2 + N3- = UO2N3+ -llnl_gamma 4 log_k 2.5799 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ # Enthalpy of formation: -0 kcal/mol UO2+2 + NO3- = UO2NO3+ -llnl_gamma 4 log_k 0.2805 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ # Enthalpy of formation: -0 kcal/mol UO2+2 + H2O = UO2OH+ + H+ -llnl_gamma 4 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+1 6.0811e-3 -3.3068e+3 -1.2252e+1 -5.1609e+1 # -Range: 0-300 UO2+2 + HPO4-2 = UO2PO4- + H+ -llnl_gamma 4 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 S2O3-2 + UO2+2 = UO2S2O3 -llnl_gamma 3 # 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 UO2+2 + Thiocyanate- = UO2Thiocyanate+ -llnl_gamma 4 log_k 1.4 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ # Enthalpy of formation: -939.38 kJ/mol -analytic 4.7033e+0 1.2562e-2 4.9095e+2 -3.5097e+0 7.6593e+0 # -Range: 0-300 UO2+2 + SO3-2 = UO2SO3 -llnl_gamma 3 log_k 6.7532 -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 # Enthalpy of formation: -0 kcal/mol UO2+2 + SO4-2 = UO2SO4 -llnl_gamma 3 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+2 7.0951e-2 -4.9949e+3 -7.9394e+1 -8.4888e+1 # -Range: 0-200 U+4 + H2O = UOH+3 + H+ -llnl_gamma 5 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+1 1.3563e-3 -3.8441e+3 -1.1659e+1 -5.9996e+1 # -Range: 0-300 U+4 + Thiocyanate- = UThiocyanate+3 -llnl_gamma 5 log_k 2.97 -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 # Enthalpy of formation: -541.8 kJ/mol -analytic 4.0286e-1 1.5909e-2 2.3026e+3 -3.9973e+0 3.5929e+1 # -Range: 0-300 U+4 + SO4-2 = USO4+2 -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+2 7.5458e-2 -4.0646e+3 -7.9416e+1 -6.3482e+1 # -Range: 0-300 2 H2O + V+3 = V(OH)2+ + 2 H+ -llnl_gamma 4 log_k -5.9193 -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ # Enthalpy of formation: -0 kcal/mol 2 V+3 + 2 H2O = V2(OH)2+4 + 2 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 H2O + VO2+ = VO(OH)3 + H+ -llnl_gamma 3 log_k -3.3 -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + VO2+ = VO2(HPO4)2-3 -llnl_gamma 4 log_k 8.6 -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 # Enthalpy of formation: -0 kcal/mol 2 H2O + VO2+ = VO2(OH)2- + 2 H+ -llnl_gamma 4 log_k -7.3 -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- # Enthalpy of formation: -0 kcal/mol VO2+ + F- = VO2F -llnl_gamma 3 log_k 3.35 -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F # Enthalpy of formation: -0 kcal/mol 2 F- + VO2+ = VO2F2- -llnl_gamma 4 log_k 5.81 -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- # Enthalpy of formation: -0 kcal/mol VO2+ + HPO4-2 + H+ = VO2H2PO4 -llnl_gamma 3 log_k 1.68 -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 # Enthalpy of formation: -0 kcal/mol VO2+ + HPO4-2 = VO2HPO4- -llnl_gamma 4 log_k 5.83 -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- # Enthalpy of formation: -0 kcal/mol VO2+ + SO4-2 = VO2SO4- -llnl_gamma 4 log_k 1.58 -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- # Enthalpy of formation: -0 kcal/mol VO4-3 + H+ = VO3OH-2 -llnl_gamma 4 log_k 14.26 -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 # Enthalpy of formation: -0 kcal/mol VO+2 + F- = VOF+ -llnl_gamma 4 log_k 4 -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ # Enthalpy of formation: -0 kcal/mol 2 F- + VO+2 = VOF2 -llnl_gamma 3 log_k 6.78 -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 # Enthalpy of formation: -0 kcal/mol V+3 + H2O = VOH+2 + 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 VO+2 + H2O = VOOH+ + H+ -llnl_gamma 4 log_k -5.67 -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ # Enthalpy of formation: -0 kcal/mol VO+2 + SO4-2 = VOSO4 -llnl_gamma 3 log_k 2.48 -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 # Enthalpy of formation: -0 kcal/mol V+3 + SO4-2 = VSO4+ -llnl_gamma 4 log_k 3.33 -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ # Enthalpy of formation: -0 kcal/mol 2 HAcetate + Y+3 = Y(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 6.1979e-4 -7.7468e+2 9.638e+0 5.8814e+5 # -Range: 0-300 3 HAcetate + Y+3 = Y(Acetate)3 + 3 H+ -llnl_gamma 3 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+1 4.0213e-3 -1.1444e+3 6.1794e+0 8.0827e+5 # -Range: 0-300 2 HCO3- + Y+3 = Y(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.3576 -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Y+3 = Y(HPO4)2- -llnl_gamma 4 log_k 9.9 -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- # Enthalpy of formation: -0 kcal/mol 2 H2O + Y+3 = Y(OH)2+ + 2 H+ -llnl_gamma 4 log_k -16.3902 -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ # Enthalpy of formation: -0 kcal/mol 3 H2O + Y+3 = Y(OH)3 + 3 H+ -llnl_gamma 3 log_k -25.9852 -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 # Enthalpy of formation: -0 kcal/mol 4 H2O + Y+3 = Y(OH)4- + 4 H+ -llnl_gamma 4 log_k -36.4803 -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Y+3 = Y(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + Y+3 = Y(SO4)2- -llnl_gamma 4 log_k 4.9 -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- # Enthalpy of formation: -0 kcal/mol 2 Y+3 + 2 H2O = Y2(OH)2+4 + 2 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 Y+3 + HAcetate = YAcetate+2 + 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 -1.208e+1 1.2015e-3 -8.4186e+2 3.4522e+0 3.4647e+5 # -Range: 0-300 Y+3 + HCO3- = YCO3+ + H+ -llnl_gamma 4 log_k -2.2788 -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ # Enthalpy of formation: -0 kcal/mol Y+3 + Cl- = YCl+2 -llnl_gamma 4.5 log_k 0.3 -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 # Enthalpy of formation: -0 kcal/mol Y+3 + F- = YF+2 -llnl_gamma 4.5 log_k 4.3 -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 # Enthalpy of formation: -0 kcal/mol 2 F- + Y+3 = YF2+ -llnl_gamma 4 log_k 7.8 -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ # Enthalpy of formation: -0 kcal/mol 3 F- + Y+3 = YF3 -llnl_gamma 3 log_k 11.2 -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 # Enthalpy of formation: -0 kcal/mol Y+3 + HPO4-2 + H+ = YH2PO4+2 -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 Y+3 + HCO3- = YHCO3+2 -llnl_gamma 4.5 log_k 2.3 -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 # Enthalpy of formation: -0 kcal/mol Y+3 + HPO4-2 = YHPO4+ -llnl_gamma 4 log_k 5.9 -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ # Enthalpy of formation: -0 kcal/mol Y+3 + NO3- = YNO3+2 -llnl_gamma 4.5 log_k 0.4 -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 # Enthalpy of formation: -0 kcal/mol Y+3 + H2O = YOH+2 + 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 Y+3 + HPO4-2 = YPO4 + H+ -llnl_gamma 3 log_k 0.2782 -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 # Enthalpy of formation: -0 kcal/mol Y+3 + SO4-2 = YSO4+ -llnl_gamma 4 log_k 3.4 -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ # Enthalpy of formation: -0 kcal/mol 2 HAcetate + Yb+3 = Yb(Acetate)2+ + 2 H+ -llnl_gamma 4 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+1 9.4069e-4 -6.512e+2 1.0071e+1 5.4773e+5 # -Range: 0-300 3 HAcetate + Yb+3 = Yb(Acetate)3 + 3 H+ -llnl_gamma 3 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+1 -6.1589e-4 5.9577e+2 1.7954e+1 6.6116e+5 # -Range: 0-300 2 HCO3- + Yb+3 = Yb(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.0576 -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- # Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Yb+3 = Yb(HPO4)2- -llnl_gamma 4 log_k 10.2 -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 HPO4-2 + Yb+3 = Yb(PO4)2-3 + 2 H+ -llnl_gamma 4 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 SO4-2 + Yb+3 = Yb(SO4)2- -llnl_gamma 4 log_k 5.1 -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- # Enthalpy of formation: -0 kcal/mol Yb+3 + HAcetate = YbAcetate+2 + 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+0 2.2459e-3 -9.6434e+2 2.063e+0 3.355e+5 # -Range: 0-300 Yb+3 + HCO3- = YbCO3+ + H+ -llnl_gamma 4 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+2 5.4436e-2 -6.7871e+3 -9.328e+1 -1.0598e+2 # -Range: 0-300 Yb+3 + Cl- = YbCl+2 -llnl_gamma 4.5 log_k 0.162 -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 # Enthalpy of formation: -196.9 kcal/mol -analytic 8.0452e+1 3.8343e-2 -1.8176e+3 -3.4594e+1 -2.8386e+1 # -Range: 0-300 2 Cl- + Yb+3 = YbCl2+ -llnl_gamma 4 log_k -0.2624 -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ # Enthalpy of formation: -236 kcal/mol -analytic 2.1708e+2 8.055e-2 -5.4744e+3 -9.0101e+1 -8.5487e+1 # -Range: 0-300 3 Cl- + Yb+3 = YbCl3 -llnl_gamma 3 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+2 1.2992e-1 -1.0578e+4 -1.6684e+2 -1.6518e+2 # -Range: 0-300 4 Cl- + Yb+3 = YbCl4- -llnl_gamma 4 log_k -1.1845 -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- # Enthalpy of formation: -323.8 kcal/mol -analytic 4.756e+2 1.3032e-1 -1.2452e+4 -1.9149e+2 -1.9444e+2 # -Range: 0-300 Yb+3 + F- = YbF+2 -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+2 4.2493e-2 -2.7637e+3 -4.1008e+1 -4.3156e+1 # -Range: 0-300 2 F- + Yb+3 = YbF2+ -llnl_gamma 4 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+2 8.5385e-2 -5.69e+3 -9.7299e+1 -8.8859e+1 # -Range: 0-300 3 F- + Yb+3 = YbF3 -llnl_gamma 3 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+2 1.3659e-1 -1.0595e+4 -1.8038e+2 -1.6546e+2 # -Range: 0-300 4 F- + Yb+3 = YbF4- -llnl_gamma 4 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+2 1.3726e-1 -1.0671e+4 -2.0026e+2 -1.6666e+2 # -Range: 0-300 Yb+3 + HPO4-2 + H+ = YbH2PO4+2 -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+2 6.3749e-2 3.8909e+2 -4.8469e+1 6.0389e+0 # -Range: 0-300 Yb+3 + HCO3- = YbHCO3+2 -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+1 3.1796e-2 6.9728e+1 -1.9002e+1 1.0762e+0 # -Range: 0-300 Yb+3 + HPO4-2 = YbHPO4+ -llnl_gamma 4 log_k 6 -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ # Enthalpy of formation: -0 kcal/mol Yb+3 + NO3- = YbNO3+2 -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+1 2.5684e-2 2.2806e+3 -1.3055e+1 3.5581e+1 # -Range: 0-300 Yb+3 + H2O = YbO+ + 2 H+ -llnl_gamma 4 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+2 2.9078e-2 -1.3106e+4 -6.3534e+1 -2.0456e+2 # -Range: 0-300 2 H2O + Yb+3 = YbO2- + 4 H+ -llnl_gamma 4 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+2 1.0053e-2 -1.8749e+4 -5.1764e+1 -2.926e+2 # -Range: 0-300 2 H2O + Yb+3 = YbO2H + 3 H+ -llnl_gamma 3 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+2 4.4821e-2 -2.1971e+4 -1.1519e+2 -3.4293e+2 # -Range: 0-300 Yb+3 + H2O = YbOH+2 + 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+1 1.1402e-2 -5.6488e+3 -2.0289e+1 -8.816e+1 # -Range: 0-300 Yb+3 + HPO4-2 = YbPO4 + H+ -llnl_gamma 3 log_k 0.5782 -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 # Enthalpy of formation: -0 kcal/mol Yb+3 + SO4-2 = YbSO4+ -llnl_gamma 4 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+2 8.6527e-2 -9.0298e+3 -1.2069e+2 -1.4099e+2 # -Range: 0-300 2 HAcetate + Zn+2 = Zn(Acetate)2 + 2 H+ -llnl_gamma 3 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+1 2.6133e-3 -2.7652e+3 6.8501e+0 6.7086e+5 # -Range: 0-300 3 HAcetate + Zn+2 = Zn(Acetate)3- + 3 H+ -llnl_gamma 4 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+1 -6.1568e-3 -1.3379e+4 -8.7697e+0 2.067e+6 # -Range: 0-300 4 Cyanide- + Zn+2 = Zn(Cyanide)4-2 -llnl_gamma 4 log_k 16.704 -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 # Enthalpy of formation: 341.806 kJ/mol -analytic 3.6586e+2 1.2655e-1 -2.9546e+3 -1.5232e+2 -4.6213e+1 # -Range: 0-300 2 N3- + Zn+2 = Zn(N3)2 -llnl_gamma 3 log_k 1.1954 -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 # Enthalpy of formation: -0 kcal/mol Zn+2 + NH3 = Zn(NH3)+2 -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 NH3 + Zn+2 = Zn(NH3)2+2 -llnl_gamma 4.5 log_k 4.259 -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 # Enthalpy of formation: -0 kcal/mol 3 NH3 + Zn+2 = Zn(NH3)3+2 -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 NH3 + Zn+2 = Zn(NH3)4+2 -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+2 -6.3376e-3 -4.6783e+3 -5.356e+1 -7.3047e+1 # -Range: 0-300 2 H2O + Zn+2 = Zn(OH)2 + 2 H+ -llnl_gamma 3 log_k -17.3282 -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 # Enthalpy of formation: -0 kcal/mol 3 H2O + Zn+2 = Zn(OH)3- + 3 H+ -llnl_gamma 4 log_k -28.8369 -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- # Enthalpy of formation: -0 kcal/mol 4 H2O + Zn+2 = Zn(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -41.6052 -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 # Enthalpy of formation: -0 kcal/mol Zn+2 + H2O + Cl- = Zn(OH)Cl + H+ -llnl_gamma 3 log_k -7.5417 -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl # Enthalpy of formation: -0 kcal/mol 2 Thiocyanate- + Zn+2 = Zn(Thiocyanate)2 -llnl_gamma 3 log_k 0.88 -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 # Enthalpy of formation: -0 kcal/mol 4 Thiocyanate- + Zn+2 = Zn(Thiocyanate)4-2 -llnl_gamma 4 log_k 1.2479 -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 # Enthalpy of formation: -0 kcal/mol Zn+2 + Br- = ZnBr+ -llnl_gamma 4 log_k -0.6365 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ # Enthalpy of formation: -0 kcal/mol 2 Br- + Zn+2 = ZnBr2 -llnl_gamma 3 log_k -1.0492 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 # Enthalpy of formation: -0 kcal/mol 3 Br- + Zn+2 = ZnBr3- -llnl_gamma 4 log_k -1.8474 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- # Enthalpy of formation: -0 kcal/mol Zn+2 + HAcetate = ZnAcetate+ + H+ -llnl_gamma 4 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+0 2.8564e-3 -1.4514e+3 2.501e+0 2.3343e+5 # -Range: 0-300 Zn+2 + HCO3- = ZnCO3 + H+ -llnl_gamma 3 log_k -6.4288 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 # Enthalpy of formation: -0 kcal/mol Zn+2 + Cl- = ZnCl+ -llnl_gamma 4 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+2 4.4461e-2 -4.1662e+3 -4.5023e+1 -6.5042e+1 # -Range: 0-300 2 Cl- + Zn+2 = ZnCl2 -llnl_gamma 3 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+2 7.5733e-2 -4.6251e+3 -7.477e+1 -7.2224e+1 # -Range: 0-300 3 Cl- + Zn+2 = ZnCl3- -llnl_gamma 4 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+2 7.4712e-2 -2.1527e+3 -6.22e+1 -3.3633e+1 # -Range: 0-300 4 Cl- + Zn+2 = ZnCl4-2 -llnl_gamma 4 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+1 7.0021e-2 3.915e+2 -4.2664e+1 6.0834e+0 # -Range: 0-300 Zn+2 + ClO4- = ZnClO4+ -llnl_gamma 4 log_k 1.2768 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ # Enthalpy of formation: -0 kcal/mol Zn+2 + F- = ZnF+ -llnl_gamma 4 log_k 1.15 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ # Enthalpy of formation: -0 kcal/mol Zn+2 + HPO4-2 + H+ = ZnH2PO4+ -llnl_gamma 4 log_k 0.43 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ # Enthalpy of formation: -0 kcal/mol Zn+2 + HCO3- = ZnHCO3+ -llnl_gamma 4 log_k 1.42 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ # Enthalpy of formation: -0 kcal/mol -analytic 5.1115e+2 1.2911e-1 -1.5292e+4 -2.0083e+2 -2.2721e+2 # -Range: 25-300 Zn+2 + HPO4-2 = ZnHPO4 -llnl_gamma 3 log_k 3.26 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 # Enthalpy of formation: -0 kcal/mol Zn+2 + I- = ZnI+ -llnl_gamma 4 log_k -3.0134 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ # Enthalpy of formation: -0 kcal/mol 2 I- + Zn+2 = ZnI2 -llnl_gamma 3 log_k -1.8437 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 # Enthalpy of formation: -0 kcal/mol 3 I- + Zn+2 = ZnI3- -llnl_gamma 4 log_k -2.0054 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- # Enthalpy of formation: -0 kcal/mol 4 I- + Zn+2 = ZnI4-2 -llnl_gamma 4 log_k -2.6052 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 # Enthalpy of formation: -0 kcal/mol Zn+2 + N3- = ZnN3+ -llnl_gamma 4 log_k 0.442 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ # Enthalpy of formation: -0 kcal/mol Zn+2 + H2O = ZnOH+ + H+ -llnl_gamma 4 log_k -8.96 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ # Enthalpy of formation: -0 kcal/mol -analytic -7.86e-1 -2.9499e-4 -2.8673e+3 6.1892e-1 -4.2576e+1 # -Range: 25-300 Zn+2 + HPO4-2 = ZnPO4- + H+ -llnl_gamma 4 log_k -4.3018 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- # Enthalpy of formation: -0 kcal/mol Zn+2 + SO4-2 = ZnSO4 -llnl_gamma 3 log_k 2.3062 -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 # Enthalpy of formation: -1047.71 kJ/mol -analytic 1.364e+2 5.1256e-2 -3.4422e+3 -5.5695e+1 -5.8501e+1 # -Range: 0-200 Zn+2 + SeO4-2 = ZnSeO4 -llnl_gamma 3 log_k 2.19 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 # Enthalpy of formation: -0 kcal/mol 3 H2O + Zr+4 = Zr(OH)3+ + 3 H+ -llnl_gamma 4 log_k -0.6693 -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ # Enthalpy of formation: -0 kcal/mol 4 H2O + Zr+4 = Zr(OH)4 + 4 H+ -llnl_gamma 3 log_k -1.4666 -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 # Enthalpy of formation: -0 kcal/mol 5 H2O + Zr+4 = Zr(OH)5- + 5 H+ -llnl_gamma 4 log_k -15.9754 -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- # Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Zr+4 = Zr(SO4)2 -llnl_gamma 3 log_k 6.2965 -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 # Enthalpy of formation: -0 kcal/mol 3 SO4-2 + Zr+4 = Zr(SO4)3-2 -llnl_gamma 4 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 H2O + 3 Zr+4 = Zr3(OH)4+8 + 4 H+ -llnl_gamma 6 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 H2O + 4 Zr+4 = Zr4(OH)8+8 + 8 H+ -llnl_gamma 6 log_k -5.9606 -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 # Enthalpy of formation: -0 kcal/mol Zr+4 + F- = ZrF+3 -llnl_gamma 5 log_k 8.5835 -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 # Enthalpy of formation: -0 kcal/mol 2 F- + Zr+4 = ZrF2+2 -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 F- + Zr+4 = ZrF3+ -llnl_gamma 4 log_k 21.2792 -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ # Enthalpy of formation: -0 kcal/mol 4 F- + Zr+4 = ZrF4 -llnl_gamma 3 log_k 25.9411 -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 # Enthalpy of formation: -0 kcal/mol 5 F- + Zr+4 = ZrF5- -llnl_gamma 4 log_k 30.3098 -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- # Enthalpy of formation: -0 kcal/mol 6 F- + Zr+4 = ZrF6-2 -llnl_gamma 4 log_k 34.0188 -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 # Enthalpy of formation: -0 kcal/mol Zr+4 + H2O = ZrOH+3 + H+ -llnl_gamma 5 log_k 0.0457 -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 # Enthalpy of formation: -0 kcal/mol Zr+4 + SO4-2 = ZrSO4+2 -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 H+ + O_phthalate-2 = H2O_phthalate -llnl_gamma 3 log_k 8.358 -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 H+ + H2O = 2 H2AsO4- + 2 UO2+2 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+2 -6.3487e-2 1.0052e+4 6.2384e+1 1.5691e+2 # -Range: 0-300 (UO2)2Cl3 (UO2)2Cl3 = UO2+ + UO2+2 + 3 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+2 -9.2925e-2 1.1722e+4 9.6999e+1 1.8298e+2 # -Range: 0-300 (UO2)2P2O7 (UO2)2P2O7 + H2O = 2 HPO4-2 + 2 UO2+2 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+2 -1.3987e-1 1.0703e+4 1.3613e+2 1.6712e+2 # -Range: 0-300 (UO2)3(AsO4)2 (UO2)3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 UO2+2 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+2 -7.3236e-2 1.2936e+4 7.4631e+1 2.0192e+2 # -Range: 0-300 (UO2)3(PO4)2 (UO2)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 UO2+2 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+2 -1.4347e-1 1.3486e+4 1.4148e+2 2.1054e+2 # -Range: 0-300 (UO2)3(PO4)2:4H2O (UO2)3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 UO2+2 + 4 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+2 -4.1375e-2 5.2046e+3 5.0531e+1 8.8434e+1 # -Range: 0-200 (VO)3(PO4)2 (VO)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 VO+2 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 + H+ = HS- + 2 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+2 -4.7139e-2 -7.4522e+3 6.614e+1 -1.1624e+2 # -Range: 0-300 Afwillite Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 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+1 1.9014e-3 1.8478e+4 -6.6311e+0 -4.0227e+5 # -Range: 0-300 Ag Ag + H+ + 0.25 O2 = 0.5 H2O + 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+1 -3.8466e-3 2.2642e+3 6.3388e+0 3.5334e+1 # -Range: 0-300 Ag3PO4 Ag3PO4 + H+ = HPO4-2 + 3 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 = Ni+2 + SeO3-2 + 2 H2O log_k -4.4894 -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite # Enthalpy of formation: -265.07 kcal/mol -analytic -2.621e+1 -1.6952e-2 1.0405e+3 9.4054e+0 1.7678e+1 # -Range: 0-200 Akermanite Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O log_k 45.319 -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite # Enthalpy of formation: -926.497 kcal/mol -analytic -4.8295e+1 -8.5613e-3 2.088e+4 1.3798e+1 -7.1975e+5 # -Range: 0-300 Al Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 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+2 -4.6187e-2 5.7127e+4 6.627e+1 -3.8952e+5 # -Range: 0-300 Al2(SO4)3 Al2(SO4)3 = 2 Al+3 + 3 SO4-2 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+2 -2.4268e-1 2.9194e+4 2.4383e+2 4.5573e+2 # -Range: 0-300 Al2(SO4)3:6H2O Al2(SO4)3:6H2O = 2 Al+3 + 3 SO4-2 + 6 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+2 -2.4552e-1 2.6064e+4 2.8441e+2 4.0691e+2 # -Range: 0-300 AlF3 AlF3 = Al+3 + 3 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+2 -1.3388e-1 1.0211e+4 1.5642e+2 1.5945e+2 # -Range: 0-300 Alabandite MnS + H+ = HS- + Mn+2 log_k -0.3944 -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite # Enthalpy of formation: -51 kcal/mol -analytic -1.5515e+2 -4.882e-2 4.9049e+3 6.1765e+1 7.6583e+1 # -Range: 0-300 Alamosite PbSiO3 + 2 H+ = H2O + Pb+2 + 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+2 6.7871e-2 -8.1706e+3 -1.1582e+2 -1.3885e+2 # -Range: 0-200 Albite NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 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+1 1.4429e-2 1.3784e+4 -7.2866e+0 -1.6136e+6 # -Range: 0-300 Albite_high NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 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+1 1.3726e-2 1.4801e+4 -4.9732e+0 -1.6442e+6 # -Range: 0-300 Albite_low NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 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 -1.286e+1 1.4481e-2 1.3913e+4 -6.9417e+0 -1.6256e+6 # -Range: 0-300 Alstonite BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 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 = Al+3 + K+ + 2 SO4-2 + 12 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+2 -2.5706e-1 2.2399e+4 3.5434e+2 3.4978e+2 # -Range: 0-300 Alunite KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 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+2 -2.2455e-1 2.6886e+4 2.6758e+2 4.1973e+2 # -Range: 0-300 Am Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O log_k 169.39 -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am # Enthalpy of formation: 0 kJ/mol -analytic -6.7924e+0 -8.9873e-3 5.3327e+4 0e+0 0e+0 # -Range: 0-300 Am(OH)3 Am(OH)3 + 3 H+ = Am+3 + 3 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 H+ = Am+3 + 3 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 H+ = 2 Am+3 + 3 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 + 4.5 O2 + 3 H+ = 2 Am+3 + 3 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+2 -4.2636e-3 1.4463e+5 -1.2891e+2 2.4559e+3 # -Range: 0-200 Am2O3 Am2O3 + 6 H+ = 2 Am+3 + 3 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+1 -1.8883e-2 2.3028e+4 2.9192e+1 3.5935e+2 # -Range: 0-300 AmBr3 AmBr3 = Am+3 + 3 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+1 -3.0622e-2 6.1964e+3 0e+0 0e+0 # -Range: 0-200 AmCl3 AmCl3 = Am+3 + 3 Cl- log_k 14.3513 -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 # Enthalpy of formation: -977.8 kJ/mol -analytic -1.5e+1 -3.6701e-2 5.2281e+3 9.1942e+0 8.8785e+1 # -Range: 0-200 AmF3 AmF3 = Am+3 + 3 F- log_k -13.119 -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 # Enthalpy of formation: -1588 kJ/mol -analytic -4.0514e+1 -3.7312e-2 4.1626e+2 1.4999e+1 7.0827e+0 # -Range: 0-200 AmF4 AmF4 = Am+4 + 4 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+1 -4.521e-2 -9.7251e+1 1.5457e+1 -1.6348e+0 # -Range: 0-200 AmH2 AmH2 + 2 H+ + O2 = Am+2 + 2 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+1 -1.4062e-2 3.6259e+4 -8.16e+0 5.6578e+2 # -Range: 0-300 AmI3 AmI3 = Am+3 + 3 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+1 -3.6651e-2 7.2094e+3 1.0247e+1 1.2243e+2 # -Range: 0-200 AmO2 AmO2 + 4 H+ = Am+4 + 2 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+1 -1.1661e-2 4.2059e+3 2.207e+1 6.565e+1 # -Range: 0-300 AmOBr AmOBr + 2 H+ = Am+3 + Br- + 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+1 -1.7071e-2 7.3438e+3 1.5605e+1 1.2472e+2 # -Range: 0-200 AmOCl AmOCl + 2 H+ = Am+3 + Cl- + 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+2 -4.1027e-2 8.6801e+3 4.6651e+1 1.3548e+2 # -Range: 0-300 AmOHCO3 AmOHCO3 + 2 H+ = Am+3 + H2O + 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 + H+ = Am+3 + HPO4-2 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 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 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+2 -1.4144e-1 5.415e+4 1.9361e+2 8.4512e+2 # -Range: 0-300 Analcime Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 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+0 6.6052e-3 9.826e+3 -4.854e+0 -8.878e+5 # -Range: 0-300 Analcime-dehy Na.96Al.96Si2.04O6 + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 1.92 H2O + 2.04 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+0 5.6181e-3 1.2185e+4 -5.0295e+0 -9.389e+5 # -Range: 0-300 Anatase TiO2 + 2 H2O = 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 H+ = SiO2 + 2 Al+3 + 3 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+1 -3.2234e-2 1.2308e+4 2.2357e+1 1.9208e+2 # -Range: 0-300 Andradite Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 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+1 -2.3886e-2 1.5314e+4 -8.1606e+0 -4.2193e+5 # -Range: 0-300 Anglesite PbSO4 = Pb+2 + SO4-2 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+2 -7.3849e-2 2.8528e+3 7.6936e+1 4.457e+1 # -Range: 0-300 Anhydrite CaSO4 = Ca+2 + SO4-2 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+2 -7.8823e-2 5.0969e+3 8.5642e+1 7.9594e+1 # -Range: 0-300 Annite KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 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+1 -1.4238e-2 1.8929e+4 7.9859e+0 -8.4343e+5 # -Range: 0-300 Anorthite CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O log_k 26.578 -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite # Enthalpy of formation: -1007.55 kcal/mol -analytic 3.9717e-1 -1.8751e-2 1.4897e+4 -6.3078e+0 -2.3885e+5 # -Range: 0-300 Antarcticite CaCl2:6H2O = Ca+2 + 2 Cl- + 6 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 H+ = 7 Mg+2 + 8 H2O + 8 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+2 1.9705e-2 5.4853e+4 1.9444e+1 -3.808e+6 # -Range: 0-300 Antigorite # Mg48Si24O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O log_k 477.1943 -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite # Enthalpy of formation: -17070.9 kcal/mol -analytic -8.163e+2 -6.778e-2 2.5998e+5 2.2029e+2 -9.3275e+6 # -Range: 0-300 Antlerite Cu3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cu+2 + 4 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 = Na+ + 2 SO4-2 + 3 K+ log_k -3.8878 -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite # Enthalpy of formation: 0 kcal/mol Aragonite CaCO3 + H+ = Ca+2 + 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+2 -4.8043e-2 4.9089e+3 6.0284e+1 7.6644e+1 # -Range: 0-300 Arcanite K2SO4 = SO4-2 + 2 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+2 -6.7762e-2 1.9879e+3 7.1116e+1 3.1067e+1 # -Range: 0-300 Arsenolite As2O3 + 3 H2O = 2 H+ + 2 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+0 -1.9397e-2 -6.0894e+3 4.7458e-1 -1.0341e+2 # -Range: 0-200 Arsenopyrite FeAsS + 1.5 H2O + 0.5 H+ = 0.5 AsH3 + 0.5 H2AsO3- + Fe+2 + 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 H+ = HCO3- + 2 Mg+2 + 5 H2O log_k 19.656 -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite # Enthalpy of formation: -698.043 kcal/mol -analytic -2.8614e+2 -6.7344e-2 1.523e+4 1.1104e+2 2.3773e+2 # -Range: 0-300 As As + 1.5 H2O + 0.75 O2 = H+ + H2AsO3- log_k 42.7079 -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As # Enthalpy of formation: 0 kJ/mol -analytic -3.47e+1 -3.1772e-2 1.3788e+4 1.6411e+1 2.1517e+2 # -Range: 0-300 As2O5 As2O5 + 3 H2O = 2 H+ + 2 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+2 -6.3459e-2 4.1222e+3 6.0369e+1 6.4365e+1 # -Range: 0-300 As4O6(cubi) As4O6 + 6 H2O = 4 H+ + 4 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 -2.63e+2 -1.1822e-1 -4.9004e+3 1.1108e+2 -7.6389e+1 # -Range: 0-300 As4O6(mono) As4O6 + 6 H2O = 4 H+ + 4 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+0 -3.8823e-2 -1.1985e+4 9.9966e-1 -2.0352e+2 # -Range: 0-200 Atacamite Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 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+2 -4.8121e-2 1.5315e+4 9.8395e+1 2.6016e+2 # -Range: 0-200 Au Au + H+ + 0.25 O2 = 0.5 H2O + Au+ log_k -7.0864 -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au # Enthalpy of formation: 0 kcal/mol -analytic -7.661e-1 -2.852e-3 -3.0861e+3 1.9705e+0 -4.8156e+1 # -Range: 0-300 Autunite-H H2(UO2)2(PO4)2 = 2 HPO4-2 + 2 UO2+2 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+1 -3.8038e-2 -6.8629e+2 8.2724e+0 -1.1644e+1 # -Range: 0-200 Azurite Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 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+2 -1.1934e-1 1.8053e+4 1.7158e+2 2.8182e+2 # -Range: 0-300 B B + 1.5 H2O + 0.75 O2 = 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+1 1.2577e-3 2.9653e+4 -2.8593e+1 4.6268e+2 # -Range: 0-300 B2O3 B2O3 + 3 H2O = 2 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+1 5.5365e-3 -2.6629e+3 -3.1553e+1 -4.1578e+1 # -Range: 0-300 Ba Ba + 2 H+ + 0.5 O2 = Ba+2 + 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+1 -1.3917e-2 4.2849e+4 1.0786e+1 6.6863e+2 # -Range: 0-300 Ba(OH)2:8H2O Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 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+2 -1.5791e-3 1.4097e+4 8.7518e+1 2.3947e+2 # -Range: 0-200 Ba2Si3O8 Ba2Si3O8 + 4 H+ = 2 Ba+2 + 2 H2O + 3 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+1 9.3125e-3 2.3147e+4 2.2012e+1 -2.1714e+6 # -Range: 0-300 Ba2SiO4 Ba2SiO4 + 4 H+ = SiO2 + 2 Ba+2 + 2 H2O log_k 44.593 -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 # Enthalpy of formation: -2287.46 kJ/mol -analytic -7.035e+0 -5.1744e-3 1.4786e+4 3.1091e+0 -3.6972e+5 # -Range: 0-300 Ba2U2O7 Ba2U2O7 + 6 H+ = 2 Ba+2 + 2 UO2+ + 3 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+1 5.3866e-3 1.6852e+4 2.8647e+1 2.8621e+2 # -Range: 0-200 Ba3UO6 Ba3UO6 + 8 H+ = UO2+2 + 3 Ba+2 + 4 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+2 -1.7395e-2 3.3977e+4 4.6715e+1 5.7703e+2 # -Range: 0-200 BaBr2 BaBr2 = Ba+2 + 2 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+2 -7.1918e-2 4.7187e+3 7.601e+1 7.3683e+1 # -Range: 0-300 BaBr2:2H2O BaBr2:2H2O = Ba+2 + 2 Br- + 2 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+1 -1.6281e-2 -8.5727e+2 1.0296e+1 -1.4552e+1 # -Range: 0-200 BaCl2 BaCl2 = Ba+2 + 2 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+2 -7.8925e-2 4.8846e+3 8.6204e+1 7.628e+1 # -Range: 0-300 BaCl2:2H2O BaCl2:2H2O = Ba+2 + 2 Cl- + 2 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 -2.035e+2 -7.3577e-2 3.7914e+3 8.6051e+1 5.9221e+1 # -Range: 0-300 BaCl2:H2O BaCl2:H2O = Ba+2 + H2O + 2 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+2 -7.3938e-2 4.0553e+3 8.2842e+1 6.3336e+1 # -Range: 0-300 BaCrO4 BaCrO4 = Ba+2 + CrO4-2 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+1 -1.6617e-2 -3.6883e+3 -6.3687e+0 -6.264e+1 # -Range: 0-200 BaHPO4 BaHPO4 = Ba+2 + HPO4-2 log_k -7.4 -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 # Enthalpy of formation: 0 kcal/mol BaI2 BaI2 = Ba+2 + 2 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+2 -7.2206e-2 5.8696e+3 7.5974e+1 9.1641e+1 # -Range: 0-300 BaMnO4 BaMnO4 = Ba+2 + MnO4-2 log_k -10.09 -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 # Enthalpy of formation: 0 kcal/mol BaO BaO + 2 H+ = Ba+2 + 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+1 -1.7149e-2 1.6811e+4 2.856e+1 -7.751e+4 # -Range: 0-300 BaS BaS + H+ = Ba+2 + 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+2 -4.342e-2 7.4296e+3 4.9489e+1 1.1597e+2 # -Range: 0-300 BaSeO3 BaSeO3 = Ba+2 + SeO3-2 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+1 -1.7073e-2 -2.4532e+3 -9.2936e+0 -4.1669e+1 # -Range: 0-200 BaSeO4 BaSeO4 = Ba+2 + SeO4-2 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+1 -1.6289e-2 -2.852e+3 -6.9949e+0 -4.8439e+1 # -Range: 0-200 BaSiF6 BaSiF6 + 2 H2O = Ba+2 + SiO2 + 4 H+ + 6 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+0 -3.841e-2 0e+0 0e+0 -1.2701e+6 # -Range: 0-200 BaU2O7 BaU2O7 + 6 H+ = Ba+2 + 2 UO2+2 + 3 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+2 -1.0941e-2 1.4452e+4 4.0125e+1 2.4546e+2 # -Range: 0-200 BaUO4 BaUO4 + 4 H+ = Ba+2 + UO2+2 + 2 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+1 -1.634e-2 8.7592e+3 2.4571e+1 1.367e+2 # -Range: 0-300 BaZrO3 BaZrO3 + 4 H+ = Ba+2 + H2O + Zr(OH)2+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+1 -1.0096e-2 -2.4894e+4 1.8446e+1 -4.2271e+2 # -Range: 0-200 Baddeleyite ZrO2 + 2 H+ = Zr(OH)2+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-1 -4.6374e-3 -1.0635e+3 -1.1055e+0 -1.6595e+1 # -Range: 0-300 Barite BaSO4 = Ba+2 + SO4-2 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+2 -7.5521e-2 2.079e+3 7.7998e+1 3.2497e+1 # -Range: 0-300 Barytocalcite BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3- log_k 2.742 -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite # Enthalpy of formation: 0 kcal/mol Bassanite CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 log_k -3.6615 -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite # Enthalpy of formation: -1576.89 kJ/mol -analytic -2.201e+2 -8.023e-2 5.5092e+3 8.9651e+1 8.6031e+1 # -Range: 0-300 Bassetite Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 log_k -17.724 -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite # Enthalpy of formation: -1099.33 kcal/mol -analytic -5.7788e+1 -4.54e-2 4.0119e+3 1.6216e+1 6.8147e+1 # -Range: 0-200 Be Be + 2 H+ + 0.5 O2 = Be+2 + H2O log_k 104.2077 -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be # Enthalpy of formation: 0 kJ/mol -analytic -9.396e+1 -2.4749e-2 3.6714e+4 3.3295e+1 5.7291e+2 # -Range: 0-300 Be13U Be13U + 30 H+ + 7.5 O2 = U+4 + 13 Be+2 + 15 H2O log_k 1504.535 -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U # Enthalpy of formation: -163.6 kJ/mol -analytic -1.2388e+3 -3.2848e-1 5.2816e+5 4.3222e+2 8.2419e+3 # -Range: 0-300 Beidellite-Ca Ca.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 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+1 4.4178e-3 1.5296e+4 -2.2343e+1 -1.4025e+6 # -Range: 0-300 Beidellite-Cs Cs.33Si3.67Al2.33O10(OH)2 + 7.32 H+ = 0.33 Cs+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 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+1 2.1705e-3 1.4504e+4 -2.025e+1 -1.3712e+6 # -Range: 0-300 Beidellite-H H.33Al2.33Si3.67O10(OH)2 + 6.99 H+ = 2.33 Al+3 + 3.67 SiO2 + 4.66 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 5.407e+0 3.4064e-3 1.6284e+4 -1.6028e+1 -1.5014e+6 # -Range: 0-300 Beidellite-K K.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 K+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 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+1 3.4419e-3 1.576e+4 -1.7333e+1 -1.4779e+6 # -Range: 0-300 Beidellite-Mg Mg.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Mg+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 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+1 3.042e-3 1.5947e+4 -1.8728e+1 -1.4242e+6 # -Range: 0-300 Beidellite-Na Na.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Na+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 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+1 3.9871e-3 1.5818e+4 -1.7762e+1 -1.4485e+6 # -Range: 0-300 Berlinite AlPO4 + H+ = Al+3 + HPO4-2 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+2 -9.9933e-2 1.0308e+4 1.0883e+2 1.6094e+2 # -Range: 0-300 Berndtite SnS2 = S2-2 + Sn+2 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+2 -7.6462e-2 -4.9879e+3 8.4082e+1 -7.7772e+1 # -Range: 0-300 Bieberite CoSO4:7H2O = Co+2 + SO4-2 + 7 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+2 -7.2497e-2 6.6673e+3 1.0538e+2 1.0411e+2 # -Range: 0-300 Birnessite Mn8O14:5H2O + 4 H+ = 3 MnO4-2 + 5 Mn+2 + 7 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 = Mg+2 + 2 Cl- + 6 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 H+ = 2 Mn+3 + 3 H2O log_k -0.9655 -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite # Enthalpy of formation: -958.971 kJ/mol -analytic -1.16e+2 -2.8056e-3 1.3418e+4 2.8639e+1 2.0941e+2 # -Range: 0-300 Bloedite Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 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 H+ = Al+3 + 2 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+2 -3.1138e-2 8.8643e+3 4.4075e+1 1.3835e+2 # -Range: 0-300 Boltwoodite K(H3O)(UO2)SiO4 + 3 H+ = K+ + SiO2 + UO2+2 + 3 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 H+ = 0.3 K+ + 0.7 Na+ + SiO2 + UO2+2 + 4 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 H+ = 2 Na+ + 4 B(OH)3 + 5 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+1 1.9328e-2 -5.3279e+3 -2.1914e+1 -8.316e+1 # -Range: 0-300 Boric_acid B(OH)3 = 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+1 6.4058e-3 -2.2525e+3 -1.3592e+1 -3.516e+1 # -Range: 0-300 Bornite Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 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+2 -2.0082e-1 -9.1376e+3 2.8004e+2 -1.4238e+2 # -Range: 0-300 Brezinaite Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 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+1 -3.6568e-2 1.0598e+4 1.9665e+1 1.8e+2 # -Range: 0-200 Brochantite Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 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+2 -3.9046e-2 1.597e+4 8.4701e+1 2.7127e+2 # -Range: 0-200 Bromellite BeO + 2 H+ = Be+2 + H2O log_k 1.1309 -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite # Enthalpy of formation: -609.4 kJ/mol -analytic 1.479e+2 -4.6004e-1 -3.2577e+4 4.0273e+1 -5.0837e+2 # -Range: 0-300 Brucite Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O log_k 16.298 -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite # Enthalpy of formation: -221.39 kcal/mol -analytic -1.028e+2 -1.9759e-2 9.018e+3 3.8282e+1 1.4075e+2 # -Range: 0-300 Brushite CaHPO4:2H2O = Ca+2 + HPO4-2 + 2 H2O log_k 6.55 -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite # Enthalpy of formation: 0 kcal/mol Bunsenite NiO + 2 H+ = H2O + Ni+2 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+1 -1.9796e-2 7.4064e+3 3.0385e+1 1.1559e+2 # -Range: 0-300 Burkeite Na6CO3(SO4)2 + H+ = HCO3- + 2 SO4-2 + 6 Na+ log_k 9.4866 -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite # Enthalpy of formation: 0 kcal/mol C C + H2O + O2 = H+ + 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+1 -3.3691e-2 1.9774e+4 1.7548e+1 3.0856e+2 # -Range: 0-300 Ca Ca + 2 H+ + 0.5 O2 = Ca+2 + 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+2 -2.6554e-2 4.7638e+4 4.1989e+1 -2.3545e+5 # -Range: 0-300 Ca-Al_Pyroxene CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 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+2 -5.0409e-2 2.1045e+4 5.1318e+1 3.2843e+2 # -Range: 0-300 Ca2Al2O5:8H2O Ca2Al2O5:8H2O + 10 H+ = 2 Al+3 + 2 Ca+2 + 13 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 H+ = 2 Ca+2 + 2 Cl- + 3 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 + H2O = 2 Ca+2 + 2 H+ + 2 VO4-3 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 H+ = 2 H2AsO4- + 3 Ca+2 log_k 17.816 -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 # Enthalpy of formation: -3298.41 kJ/mol -analytic -1.4011e+2 -4.2945e-2 1.0981e+4 5.4107e+1 1.8652e+2 # -Range: 0-200 Ca3Al2O6 Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O log_k 113.046 -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 # Enthalpy of formation: -857.492 kcal/mol -analytic -2.7163e+2 -5.2897e-2 5.0815e+4 9.2946e+1 8.63e+2 # -Range: 0-200 Ca3V2O8 Ca3V2O8 = 2 VO4-3 + 3 Ca+2 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 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O log_k 140.505 -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 # Enthalpy of formation: -1211 kcal/mol -analytic -4.1808e+2 -8.2787e-2 7.0288e+4 1.4043e+2 1.1937e+3 # -Range: 0-200 Ca4Al2O7:13H2O Ca4Al2O7:13H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 20 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 H+ = 2 Al+3 + 4 Ca+2 + 26 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 H+ = 2 Cl- + 4 Ca+2 + 19 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 H+ = Ca+2 + 2 Al+3 + 4 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+2 -7.9356e-2 3.0096e+4 1.1049e+2 4.6971e+2 # -Range: 0-300 CaAl2O4:10H2O CaAl2O4:10H2O + 8 H+ = Ca+2 + 2 Al+3 + 14 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 H+ = Ca+2 + 4 Al+3 + 7 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+2 -6.7078e-2 4.4566e+4 1.0085e+2 7.5689e+2 # -Range: 0-200 CaSO4:0.5H2O(beta) CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 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+2 -8.2832e-2 5.9132e+3 9.3705e+1 9.2338e+1 # -Range: 0-300 CaSeO3:2H2O CaSeO3:2H2O = Ca+2 + SeO3-2 + 2 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+1 -2.0735e-2 9.787e+2 1.618e+1 1.6634e+1 # -Range: 0-200 CaSeO4 CaSeO4 = Ca+2 + SeO4-2 log_k -3.09 -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 # Enthalpy of formation: 0 kcal/mol CaUO4 CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O log_k 15.942 -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 # Enthalpy of formation: -2002.3 kJ/mol -analytic -8.7902e+1 -1.981e-2 9.2354e+3 3.1832e+1 1.4414e+2 # -Range: 0-300 CaV2O6 CaV2O6 + 2 H2O = Ca+2 + 2 VO4-3 + 4 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 H+ = Ca+2 + H2O + Zr(OH)2+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+1 -1.4388e-2 -3.9635e+4 2.6932e+1 -6.7303e+2 # -Range: 0-200 Cadmoselite CdSe = Cd+2 + Se-2 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+1 -1.3973e-2 -5.8989e+3 1.7591e+1 -9.2031e+1 # -Range: 0-300 Calcite CaCO3 + H+ = Ca+2 + 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+2 -4.837e-2 4.8974e+3 6.0458e+1 7.6464e+1 # -Range: 0-300 Calomel Hg2Cl2 = Hg2+2 + 2 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+1 -2.554e-2 -2.8439e+3 1.9475e+1 -4.8277e+1 # -Range: 0-200 Carnallite KMgCl3:6H2O = K+ + Mg+2 + 3 Cl- + 6 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 K+ + 2 UO2+2 + 2 VO4-3 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 H+ = 0.5 O2 + H2O + Sn+2 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+1 -1.5743e-2 -1.1497e+4 3.4917e+1 -1.7937e+2 # -Range: 0-300 Cattierite CoS2 = Co+2 + S2-2 log_k -29.9067 -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite # Enthalpy of formation: -36.589 kcal/mol -analytic -2.197e+2 -7.8585e-2 -1.9592e+3 8.8809e+1 -3.0507e+1 # -Range: 0-300 Cd Cd + 2 H+ + 0.5 O2 = Cd+2 + 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+1 -2.025e-2 2.0474e+4 2.6814e+1 -3.2348e+4 # -Range: 0-300 Cd(BO2)2 Cd(BO2)2 + 2 H+ + 2 H2O = Cd+2 + 2 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 = Cd+2 + 2 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 H+ = Cd+2 + 2 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+1 -6.9251e-3 7.4684e+3 2.738e+1 1.2685e+2 # -Range: 0-200 Cd(OH)Cl Cd(OH)Cl + H+ = Cd+2 + Cl- + 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+1 -1.5809e-2 2.5333e+3 1.8279e+1 4.3035e+1 # -Range: 0-200 Cd3(AsO4)2 Cd3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cd+2 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 H+ = 2 HPO4-2 + 3 Cd+2 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 H+ = SO4-2 + 3 Cd+2 + 4 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 H+ = 2 H2O + 2 SO4-2 + 3 Cd+2 log_k 6.718 -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 # Enthalpy of formation: 0 kcal/mol CdBr2 CdBr2 = Cd+2 + 2 Br- log_k -1.847 -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 # Enthalpy of formation: -316.229 kJ/mol -analytic 1.3056e+0 -2.0628e-2 -1.3318e+3 3.0126e+0 -2.2616e+1 # -Range: 0-200 CdBr2:4H2O CdBr2:4H2O = Cd+2 + 2 Br- + 4 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+2 -2.1045e-2 1.6896e+3 3.9864e+1 2.8726e+1 # -Range: 0-200 CdCl2 CdCl2 = Cd+2 + 2 Cl- log_k -0.6474 -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 # Enthalpy of formation: -391.518 kJ/mol -analytic -1.523e+1 -2.4574e-2 -8.1017e+1 8.9599e+0 -1.3702e+0 # -Range: 0-200 CdCl2(NH3)2 CdCl2(NH3)2 = Cd+2 + 2 Cl- + 2 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+1 -2.1791e-2 -2.115e+3 2.4279e+1 -3.5896e+1 # -Range: 0-200 CdCl2(NH3)4 CdCl2(NH3)4 = Cd+2 + 2 Cl- + 4 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+1 -1.8853e-2 -8.3875e+2 3.9322e+1 -1.421e+1 # -Range: 0-200 CdCl2(NH3)6 CdCl2(NH3)6 = Cd+2 + 2 Cl- + 6 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+2 -1.5941e-2 5.8572e+2 5.4415e+1 9.9937e+0 # -Range: 0-200 CdCl2:H2O CdCl2:H2O = Cd+2 + H2O + 2 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+1 -2.4685e-2 5.2687e+2 1.8188e+1 8.9615e+0 # -Range: 0-200 CdCr2O4 CdCr2O4 + 8 H+ = Cd+2 + 2 Cr+3 + 4 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+2 -9.1086e-3 1.9223e+4 5.1605e+1 3.265e+2 # -Range: 0-200 CdF2 CdF2 = Cd+2 + 2 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+1 -2.479e-2 1.7893e+3 1.2482e+1 3.0395e+1 # -Range: 0-200 CdI2 CdI2 = Cd+2 + 2 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+1 -2.4758e-2 -1.6422e+3 1.0041e+1 -2.7882e+1 # -Range: 0-200 CdS CdS + H+ = Cd+2 + 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+1 -1.5181e-2 -3.4695e+3 1.2019e+1 -5.8907e+1 # -Range: 0-200 CdSO4 CdSO4 = Cd+2 + SO4-2 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+0 -1.7161e-2 8.7067e+2 -2.2763e+0 1.4783e+1 # -Range: 0-200 CdSO4:2.667H2O CdSO4:2.667H2O = Cd+2 + SO4-2 + 2.667 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+1 -1.4983e-2 2.0271e+3 1.8665e+1 3.444e+1 # -Range: 0-200 CdSO4:H2O CdSO4:H2O = Cd+2 + H2O + SO4-2 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+1 -1.7295e-2 9.9184e+2 6.9943e+0 1.6849e+1 # -Range: 0-200 CdSeO3 CdSeO3 = Cd+2 + SeO3-2 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+0 -1.8892e-2 -1.468e+3 -2.1984e+0 -2.4932e+1 # -Range: 0-200 CdSeO4 CdSeO4 = Cd+2 + SeO4-2 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+0 -1.9755e-2 7.3162e+2 2.5063e+0 1.2426e+1 # -Range: 0-200 CdSiO3 CdSiO3 + 2 H+ = Cd+2 + H2O + 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+2 6.2488e-2 -5.3518e+3 -1.0401e+2 -9.0973e+1 # -Range: 0-200 Ce Ce + 3 H+ + 0.75 O2 = Ce+3 + 1.5 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+1 -2.6149e-2 5.8511e+4 1.8382e+1 9.1302e+2 # -Range: 0-300 Ce(OH)3 Ce(OH)3 + 3 H+ = Ce+3 + 3 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 H+ = Ce+3 + 3 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 H+ = 2 Ce+3 + 3 HCO3- + 8 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 H+ = 2 Ce+3 + 3 H2O log_k 62.3 -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 # Enthalpy of formation: 0 kcal/mol Ce3(PO4)4 Ce3(PO4)4 + 4 H+ = 3 Ce+4 + 4 HPO4-2 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 = 0.5 H2O + Ce+3 + 3 F- log_k -18.8 -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O # Enthalpy of formation: 0 kcal/mol CeO2 CeO2 + 4 H+ = Ce+4 + 2 H2O log_k -8.16 -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 # Enthalpy of formation: 0 kcal/mol CePO4:10H2O CePO4:10H2O + H+ = Ce+3 + HPO4-2 + 10 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 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 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+1 1.7989e-2 1.8919e+4 -2.1219e+0 -2.0588e+6 # -Range: 0-300 Celestite SrSO4 = SO4-2 + Sr+2 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+2 -7.4552e-2 3.905e+3 7.8416e+1 6.0991e+1 # -Range: 0-300 Cerussite PbCO3 + H+ = HCO3- + Pb+2 log_k -3.2091 -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite # Enthalpy of formation: -168 kcal/mol -analytic -1.2887e+2 -4.4372e-2 2.2336e+3 5.3091e+1 3.4891e+1 # -Range: 0-300 Chalcanthite CuSO4:5H2O = Cu+2 + SO4-2 + 5 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+2 -1.5544e-2 3.6176e+3 4.142e+1 6.1471e+1 # -Range: 0-200 Chalcedony SiO2 = 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+0 9.3241e-3 4.0535e+3 -1.083e+0 -7.5077e+5 # -Range: 0-300 Chalcocite Cu2S + H+ = HS- + 2 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+2 -4.0727e-2 -7.1694e+3 5.5963e+1 -1.1183e+2 # -Range: 0-300 Chalcocyanite CuSO4 = Cu+2 + SO4-2 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+0 -1.6933e-2 2.0097e+3 -1.8583e+0 3.4126e+1 # -Range: 0-200 Chalcopyrite CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 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+2 -9.8947e-2 8.34e+2 1.2522e+2 1.3106e+1 # -Range: 0-300 Chamosite-7A Fe2Al2SiO5(OH)4 + 10 H+ = SiO2 + 2 Al+3 + 2 Fe+2 + 7 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+2 -7.089e-2 2.4619e+4 9.1789e+1 3.8424e+2 # -Range: 0-300 Chlorargyrite AgCl = Ag+ + 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+1 -3.4624e-2 -1.182e+3 4.0962e+1 -1.8415e+1 # -Range: 0-300 Chloromagnesite MgCl2 = Mg+2 + 2 Cl- log_k 21.8604 -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite # Enthalpy of formation: -641.317 kJ/mol -analytic -2.364e+2 -8.2017e-2 1.348e+4 9.5963e+1 2.1042e+2 # -Range: 0-300 Chromite FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O log_k 15.1685 -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite # Enthalpy of formation: -1444.83 kJ/mol -analytic -1.906e+2 -2.5695e-2 1.9465e+4 5.9865e+1 3.0379e+2 # -Range: 0-300 Chrysocolla CuSiH4O5 + 2 H+ = Cu+2 + SiO2 + 3 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 H+ = 2 SiO2 + 3 Mg+2 + 5 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+1 -1.1359e-2 1.8312e+4 2.9289e+1 -6.2342e+5 # -Range: 0-300 Cinnabar HgS + H+ = HS- + Hg+2 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+2 -4.6846e-2 -6.9806e+3 6.1639e+1 -1.0888e+2 # -Range: 0-300 Claudetite As2O3 + 3 H2O = 2 H+ + 2 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+2 -6.3704e-2 -2.1679e+3 5.9856e+1 -3.3787e+1 # -Range: 0-300 Clausthalite PbSe = Pb+2 + Se-2 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+1 -1.0666e-2 -8.554e+3 8.9226e+0 -1.3347e+2 # -Range: 0-300 Clinochalcomenite CuSeO3:2H2O = Cu+2 + SeO3-2 + 2 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+1 -1.8071e-2 2.0307e+3 1.5455e+1 3.4499e+1 # -Range: 0-200 Clinochlore-14A Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 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+2 -6.2268e-2 3.5388e+4 6.9239e+1 5.5225e+2 # -Range: 0-300 Clinochlore-7A Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 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+2 -6.4187e-2 3.6548e+4 7.4123e+1 5.7037e+2 # -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.017Si14.533O46.922H21.844 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 14.533 SiO2 + 17.856 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+0 6.496e-2 5.063e+4 -4.612e+1 -7.4699e+6 # -Range: 0-300 Clinoptilolite-Ca Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 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 -4.482e+1 5.3696e-2 5.4878e+4 -3.1459e+1 -7.5491e+6 # -Range: 0-300 Clinoptilolite-Cs Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 14.533 SiO2 + 17.856 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+0 7.1997e-2 4.9675e+4 -4.1406e+1 -8.0632e+6 # -Range: 0-300 Clinoptilolite-K K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 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+1 6.948e-2 4.7718e+4 -4.7442e+1 -7.6907e+6 # -Range: 0-300 Clinoptilolite-NH4 (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 14.533 SiO2 + 17.856 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 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 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+1 6.8377e-2 5.1962e+4 -3.3426e+1 -7.5586e+6 # -Range: 0-300 Clinoptilolite-Sr Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 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+1 6.705e-2 5.088e+4 -5.9597e+1 -7.3876e+6 # -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 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2 log_k 25.849 -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy # Enthalpy of formation: -17210.2 kJ/mol -analytic -2.0505e+2 6.0155e-2 8.2682e+4 1.5333e+1 -9.1369e+6 # -Range: 0-300 Clinoptilolite-dehy-Ca Ca1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 6.934 H2O + 14.533 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+2 6.5698e-2 8.0229e+4 -1.2812e+1 -8.832e+6 # -Range: 0-300 Clinoptilolite-dehy-Cs Cs3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 6.934 H2O + 14.533 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+2 7.9047e-2 7.7262e+4 -1.0422e+1 -9.4504e+6 # -Range: 0-300 Clinoptilolite-dehy-K K3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 6.934 H2O + 14.533 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+2 7.4761e-2 7.6067e+4 -1.1315e+1 -9.1389e+6 # -Range: 0-300 Clinoptilolite-dehy-NH4 (NH4)3.467Al3.45Fe.017Si14.533O36 + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 6.934 H2O + 14.533 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 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 6.934 H2O + 14.533 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+2 7.6846e-2 7.8723e+4 -5.9741e+0 -8.9159e+6 # -Range: 0-300 Clinoptilolite-dehy-Sr Sr1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 6.934 H2O + 14.533 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 -1.841e+2 6.0457e-2 8.3626e+4 6.4304e+0 -9.0962e+6 # -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 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 18.579 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+1 7.152e-2 4.6854e+4 -7.8023e+1 -7.09e+6 # -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 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 13.164 H2O + 14.533 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+1 7.4922e-2 5.4544e+4 -4.1092e+1 -8.3387e+6 # -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 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.433 H2O + 14.533 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+1 7.3919e-2 5.0447e+4 -5.279e+1 -7.8484e+6 # -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 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.811 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+0 7.2018e-2 5.0501e+4 -4.2851e+1 -7.4714e+6 # -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 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 20.827 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-1 5.9065e-2 4.9985e+4 -4.4648e+1 -7.3382e+6 # -Range: 0-300 Clinozoisite Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O log_k 43.2569 -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite # Enthalpy of formation: -1643.78 kcal/mol -analytic -2.869e+1 -3.7056e-2 2.277e+4 3.788e+0 -2.5834e+5 # -Range: 0-300 Co Co + 2 H+ + 0.5 O2 = Co+2 + 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+1 -2.0172e-2 1.8888e+4 2.3391e+1 2.9474e+2 # -Range: 0-300 Co(NO3)2 Co(NO3)2 = Co+2 + 2 NO3- log_k 8 -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 H+ = Co+2 + 2 H2O log_k 12.3 -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 # Enthalpy of formation: 0 kcal/mol Co2SiO4 Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 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+0 -3.7985e-3 5.1554e+3 -1.5033e+0 -1.61e+5 # -Range: 0-300 Co3(AsO4)2 Co3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Co+2 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 H+ = 2 HPO4-2 + 3 Co+2 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 = Co+2 + 2 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+2 -8.0936e-2 8.8631e+3 9.1528e+1 1.3837e+2 # -Range: 0-300 CoCl2:2H2O CoCl2:2H2O = Co+2 + 2 Cl- + 2 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+1 -2.339e-2 3.0519e+3 2.3361e+1 5.1845e+1 # -Range: 0-200 CoCl2:6H2O CoCl2:6H2O = Co+2 + 2 Cl- + 6 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+2 -2.2132e-2 5.0591e+3 5.7743e+1 8.5962e+1 # -Range: 0-200 CoF2 CoF2 = Co+2 + 2 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+2 -8.4071e-2 7.6256e+3 1.0143e+2 1.1907e+2 # -Range: 0-300 CoF3 CoF3 = Co+3 + 3 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+2 -1.2911e-1 1.3215e+4 1.4859e+2 2.0632e+2 # -Range: 0-300 CoFe2O4 CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 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+2 -7.9159e-2 1.5683e+4 1.1046e+2 2.448e+2 # -Range: 0-300 CoHPO4 CoHPO4 = Co+2 + HPO4-2 log_k -6.7223 -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 # Enthalpy of formation: 0 kcal/mol CoO CoO + 2 H+ = Co+2 + 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+1 -1.9457e-2 7.8616e+3 3.1281e+1 1.227e+2 # -Range: 0-300 CoS CoS + H+ = Co+2 + HS- log_k -7.374 -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS # Enthalpy of formation: -20.182 kcal/mol -analytic -1.5128e+2 -4.8484e-2 2.9553e+3 5.9983e+1 4.6158e+1 # -Range: 0-300 CoSO4 CoSO4 = Co+2 + SO4-2 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+2 -7.789e-2 7.7193e+3 8.0525e+1 1.2051e+2 # -Range: 0-300 CoSO4.3Co(OH)2 CoSO4(Co(OH)2)3 + 6 H+ = SO4-2 + 4 Co+2 + 6 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 -2.283e+2 -4.0197e-2 2.5937e+4 7.5367e+1 4.4053e+2 # -Range: 0-200 CoSO4:6H2O CoSO4:6H2O = Co+2 + SO4-2 + 6 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+2 -7.3092e-2 6.6767e+3 1.0172e+2 1.0426e+2 # -Range: 0-300 CoSO4:H2O CoSO4:H2O = Co+2 + H2O + SO4-2 log_k -1.2111 -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O # Enthalpy of formation: -287.032 kcal/mol -analytic -1.057e+1 -1.6196e-2 1.718e+3 3.4e+0 2.9178e+1 # -Range: 0-200 CoSeO3 CoSeO3 = Co+2 + SeO3-2 log_k -7.08 -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 # Enthalpy of formation: 0 kcal/mol CoWO4 CoWO4 = Co+2 + WO4-2 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+1 -2.4719e-2 -1.0347e+3 1.4663e+1 -1.7558e+1 # -Range: 0-200 Coesite SiO2 = 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+0 9.1773e-3 4.2143e+3 -7.8065e-1 -7.4905e+5 # -Range: 0-300 Coffinite USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O log_k -8.053 -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite # Enthalpy of formation: -1991.33 kJ/mol -analytic 2.3126e+2 6.2389e-2 -4.6189e+3 -9.7976e+1 -7.8517e+1 # -Range: 0-200 Colemanite Ca2B6O11:5H2O + 4 H+ + 2 H2O = 2 Ca+2 + 6 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 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 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+0 -2.3801e-2 3.5192e+4 -1.9911e+1 -1.0894e+6 # -Range: 0-300 Cordierite_hydr Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 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+2 -4.1335e-2 4.1566e+4 2.7892e+1 -1.4819e+6 # -Range: 0-300 Corkite PbFe3(PO4)(SO4)(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Fe+3 + 6 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 H+ = 2 Al+3 + 3 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+2 -7.8519e-2 1.3776e+4 5.5881e+1 2.1501e+2 # -Range: 0-300 Cotunnite PbCl2 = Pb+2 + 2 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+1 -1.9161e-2 -3.4686e+3 -2.8806e+0 -5.8909e+1 # -Range: 0-200 Covellite CuS + H+ = Cu+2 + HS- log_k -22.831 -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite # Enthalpy of formation: -12.5 kcal/mol -analytic -1.6068e+2 -4.904e-2 -1.4234e+3 6.3536e+1 -2.2164e+1 # -Range: 0-300 Cr Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 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+1 -5.5886e-3 3.4288e+4 3.1585e+0 5.3503e+2 # -Range: 0-300 CrCl3 CrCl3 = Cr+3 + 3 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+2 -9.5339e-2 1.4785e+4 1.0517e+2 2.3079e+2 # -Range: 0-300 CrF3 CrF3 = Cr+3 + 3 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+2 -1.0279e-1 1.1394e+4 1.2348e+2 1.7789e+2 # -Range: 0-300 CrF4 CrF4 + 2 H2O = 0.5 Cr+2 + 0.5 CrO4-2 + 4 F- + 4 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+1 -4.3783e-2 -3.6809e+3 -1.2153e+1 -6.2521e+1 # -Range: 0-200 CrI3 CrI3 = Cr+3 + 3 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+0 -2.5164e-2 8.4026e+3 0e+0 0e+0 # -Range: 0-200 CrO2 CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 log_k -19.1332 -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 # Enthalpy of formation: -143 kcal/mol -analytic 2.7763e+0 -7.7698e-3 -5.2893e+3 -7.497e-1 -8.9821e+1 # -Range: 0-200 CrO3 CrO3 + H2O = CrO4-2 + 2 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+2 -6.1411e-2 2.2083e+3 5.6564e+1 3.4497e+1 # -Range: 0-300 CrS CrS + H+ = Cr+2 + 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+2 -3.5954e-2 3.8744e+3 4.3815e+1 6.049e+1 # -Range: 0-300 Cristobalite(alpha) SiO2 = 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+1 9.052e-3 4.3701e+3 -1.1464e-1 -7.6568e+5 # -Range: 0-300 Cristobalite(beta) SiO2 = 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+0 9.7567e-3 3.8831e+3 -2.583e+0 -6.9636e+5 # -Range: 0-300 Crocoite PbCrO4 = CrO4-2 + Pb+2 log_k -12.7177 -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite # Enthalpy of formation: -222 kcal/mol -analytic 3.0842e+1 -1.443e-2 -5.0292e+3 -9.0525e+0 -8.5414e+1 # -Range: 0-200 Cronstedtite-7A Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 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+2 -7.1026e-2 1.7752e+4 8.7147e+1 2.7707e+2 # -Range: 0-300 Cs Cs + H+ + 0.25 O2 = 0.5 H2O + 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+1 -7.3845e-3 2.1019e+4 6.9347e+0 3.2799e+2 # -Range: 0-300 Cs2NaAmCl6 Cs2NaAmCl6 = Am+3 + Na+ + 2 Cs+ + 6 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+1 -5.034e-2 -2.3205e+3 -6.9536e+0 -3.9422e+1 # -Range: 0-200 Cs2U2O7 Cs2U2O7 + 6 H+ = 2 Cs+ + 2 UO2+2 + 3 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+1 -7.4096e-3 1.2524e+4 1.7827e+1 -1.2899e+5 # -Range: 0-300 Cs2U4O12 Cs2U4O12 + 8 H+ = 2 Cs+ + 2 UO2+ + 2 UO2+2 + 4 H2O log_k 18.946 -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 # Enthalpy of formation: -5571.8 kJ/mol -analytic -3.3411e+1 3.6196e-3 1.0508e+4 6.5823e+0 -2.3403e+4 # -Range: 0-300 Cs2UO4 Cs2UO4 + 4 H+ = UO2+2 + 2 Cs+ + 2 H2O log_k 35.893 -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 # Enthalpy of formation: -1928 kJ/mol -analytic -3.095e+1 -3.565e-3 1.069e+4 1.2949e+1 1.6682e+2 # -Range: 0-300 Cu Cu + 2 H+ + 0.5 O2 = Cu+2 + 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+1 -2.03e-2 1.2802e+4 2.6401e+1 1.9979e+2 # -Range: 0-300 Cu3(PO4)2 Cu3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cu+2 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 H+ = 2 HPO4-2 + 3 Cu+2 + 3 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 = Cu+2 + 2 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+1 -2.4432e-2 1.5729e+3 9.5104e+0 2.6716e+1 # -Range: 0-200 CuCr2O4 CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 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+2 -1.0254e-2 2.0123e+4 5.4062e+1 3.4178e+2 # -Range: 0-200 CuF CuF = Cu+ + F- log_k 7.08 -delta_H 0 # Not possible to calculate enthalpy of reaction CuF # Enthalpy of formation: 0 kcal/mol CuF2 CuF2 = Cu+2 + 2 F- log_k -0.62 -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 # Enthalpy of formation: 0 kcal/mol CuF2:2H2O CuF2:2H2O = Cu+2 + 2 F- + 2 H2O log_k -4.55 -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O # Enthalpy of formation: 0 kcal/mol CuSeO3 CuSeO3 = Cu+2 + SeO3-2 log_k -7.6767 -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 # Enthalpy of formation: 0 kcal/mol Cuprite Cu2O + 2 H+ = H2O + 2 Cu+ log_k -1.9031 -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite # Enthalpy of formation: -40.83 kcal/mol -analytic -8.624e+1 -1.1445e-2 1.7851e+3 3.3041e+1 2.788e+1 # -Range: 0-300 Daphnite-14A Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 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+2 -6.1392e-2 2.8283e+4 5.1788e+1 4.4137e+2 # -Range: 0-300 Daphnite-7A Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 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 -1.643e+2 -6.316e-2 2.9499e+4 5.6442e+1 4.6035e+2 # -Range: 0-300 Dawsonite NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 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+2 -2.3487e-2 7.1758e+3 4.09e+1 1.2189e+2 # -Range: 0-200 Delafossite CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 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+2 -3.5478e-2 5.1404e+3 5.6437e+1 8.0255e+1 # -Range: 0-300 Diaspore AlHO2 + 3 H+ = Al+3 + 2 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+2 -3.1671e-2 8.8737e+3 4.5669e+1 1.385e+2 # -Range: 0-300 Dicalcium_silicate Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 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+1 -1.3682e-2 1.5461e+4 2.1547e+1 -3.7732e+5 # -Range: 0-300 Diopside CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 log_k 20.9643 -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside # Enthalpy of formation: -765.378 kcal/mol -analytic 7.124e+1 1.5514e-2 8.1437e+3 -3.0672e+1 -5.688e+5 # -Range: 0-300 Dioptase CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 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+2 6.2669e-2 -5.403e+3 -9.442e+1 -9.1834e+1 # -Range: 0-200 Dolomite CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 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+2 -9.8179e-2 1.0845e+4 1.2657e+2 1.6932e+2 # -Range: 0-300 Dolomite-dis CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 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+2 -9.7886e-2 1.1442e+4 1.2604e+2 1.7864e+2 # -Range: 0-300 Dolomite-ord CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 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+2 -9.7902e-2 1.0805e+4 1.2607e+2 1.687e+2 # -Range: 0-300 Downeyite SeO2 + H2O = SeO3-2 + 2 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+2 -6.1183e-2 1.5802e+3 5.449e+1 2.4696e+1 # -Range: 0-300 Dy Dy + 3 H+ + 0.75 O2 = Dy+3 + 1.5 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+1 -2.8321e-2 5.8927e+4 2.4211e+1 9.1953e+2 # -Range: 0-300 Dy(OH)3 Dy(OH)3 + 3 H+ = Dy+3 + 3 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 H+ = Dy+3 + 3 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 H+ = 2 Dy+3 + 3 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 H+ = 2 Dy+3 + 3 H2O log_k 47 -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 # Enthalpy of formation: 0 kcal/mol DyF3:.5H2O DyF3:.5H2O = 0.5 H2O + Dy+3 + 3 F- log_k -16.5 -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O # Enthalpy of formation: 0 kcal/mol DyPO4:10H2O DyPO4:10H2O + H+ = Dy+3 + HPO4-2 + 10 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 H+ = H2O + Mg+2 + 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+1 -3.2832e-3 9.5205e+3 1.4437e+1 -5.4324e+5 # -Range: 0-300 Epidote Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 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+1 -3.6436e-2 1.9351e+4 3.3671e+0 -3.0319e+5 # -Range: 0-300 Epidote-ord FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 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+1 -3.287e-2 1.5692e+4 -1.1901e+1 2.4485e+2 # -Range: 0-300 Epsomite MgSO4:7H2O = Mg+2 + SO4-2 + 7 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 H+ + 0.75 O2 = Er+3 + 1.5 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+2 -3.8221e-2 6.4073e+4 5.1047e+1 -3.1503e+5 # -Range: 0-300 Er(OH)3 Er(OH)3 + 3 H+ = Er+3 + 3 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 H+ = Er+3 + 3 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 H+ = 2 Er+3 + 3 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 H+ = 2 Er+3 + 3 H2O log_k 42.1 -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 # Enthalpy of formation: 0 kcal/mol ErF3:.5H2O ErF3:.5H2O = 0.5 H2O + Er+3 + 3 F- log_k -16.3 -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O # Enthalpy of formation: 0 kcal/mol ErPO4:10H2O ErPO4:10H2O + H+ = Er+3 + HPO4-2 + 10 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 H+ = 2 H2AsO4- + 3 Co+2 + 8 H2O log_k 6.393 -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite # Enthalpy of formation: 0 kcal/mol Eskolaite Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 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+2 -1.2809e-1 2.2197e+3 9.1186e+1 3.4697e+1 # -Range: 0-300 Ettringite Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 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+3 -1.1585e-1 5.958e+4 3.8585e+2 1.0121e+3 # -Range: 0-200 Eu Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 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+1 -2.8921e-2 5.4018e+4 2.3561e+1 8.4292e+2 # -Range: 0-300 Eu(IO3)3:2H2O Eu(IO3)3:2H2O = Eu+3 + 2 H2O + 3 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+1 -1.9914e-2 -1.1966e+3 1.3276e+1 -2.0308e+1 # -Range: 0-200 Eu(NO3)3:6H2O Eu(NO3)3:6H2O = Eu+3 + 3 NO3- + 6 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+2 -2.0427e-2 3.9623e+3 5.0976e+1 6.7332e+1 # -Range: 0-200 Eu(OH)2.5Cl.5 Eu(OH)2.5Cl.5 + 2.5 H+ = 0.5 Cl- + Eu+3 + 2.5 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 H+ = Cl- + Eu+3 + 2 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 H+ = Eu+3 + 3 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+1 -6.1421e-3 8.7323e+3 2.0595e+1 1.4831e+2 # -Range: 0-200 Eu2(CO3)3:3H2O Eu2(CO3)3:3H2O + 3 H+ = 2 Eu+3 + 3 H2O + 3 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+2 -4.024e-2 9.5883e+3 4.6591e+1 1.6287e+2 # -Range: 0-200 Eu2(SO4)3:8H2O Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 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+1 -3.8846e-2 3.3821e+3 1.8561e+1 5.7452e+1 # -Range: 0-200 Eu2O3(cubic) Eu2O3 + 6 H+ = 2 Eu+3 + 3 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+1 -1.2554e-2 2.1925e+4 1.4324e+1 3.7233e+2 # -Range: 0-200 Eu2O3(monoclinic) Eu2O3 + 6 H+ = 2 Eu+3 + 3 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+1 -1.2627e-2 2.2508e+4 1.4416e+1 3.8224e+2 # -Range: 0-200 Eu3O4 Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 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+2 -2.0354e-2 3.4981e+4 3.8007e+1 5.9407e+2 # -Range: 0-200 EuBr3 EuBr3 = Eu+3 + 3 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+1 -2.5234e-2 6.6823e+3 -1.8276e+1 1.1345e+2 # -Range: 0-200 EuCl2 EuCl2 = Eu+2 + 2 Cl- log_k 5.923 -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 # Enthalpy of formation: -822.5 kJ/mol -analytic -2.5741e+1 -2.4956e-2 1.5713e+3 1.367e+1 2.6691e+1 # -Range: 0-200 EuCl3 EuCl3 = Eu+3 + 3 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+1 -3.1877e-2 4.9792e+3 -8.2294e+0 8.4542e+1 # -Range: 0-200 EuCl3:6H2O EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O log_k 4.909 -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O # Enthalpy of formation: -2781.66 kJ/mol -analytic -1.0987e+2 -2.9851e-2 4.9991e+3 4.3198e+1 8.493e+1 # -Range: 0-200 EuF3:0.5H2O EuF3:0.5H2O = 0.5 H2O + Eu+3 + 3 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 H+ = Eu+2 + H2O log_k 37.48 -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO # Enthalpy of formation: -592.245 kJ/mol -analytic -8.9517e+1 -1.7523e-2 1.4385e+4 3.3933e+1 2.2449e+2 # -Range: 0-300 EuOCl EuOCl + 2 H+ = Cl- + Eu+3 + 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+0 -1.496e-2 6.6242e+3 2.2813e+0 1.1249e+2 # -Range: 0-200 EuOHCO3 EuOHCO3 + 2 H+ = Eu+3 + H2O + 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 + H+ = Eu+3 + HPO4-2 + 10 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 + H+ = Eu+2 + 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+1 -1.5582e-2 5.7842e+3 1.6639e+1 9.8238e+1 # -Range: 0-200 EuSO4 EuSO4 = Eu+2 + SO4-2 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-1 -1.7571e-2 -3.0392e+3 2.5356e+0 -5.161e+1 # -Range: 0-200 Eucryptite LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 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+0 -8.2498e-3 6.4838e+3 -1.4183e+0 1.0117e+2 # -Range: 0-300 Fayalite Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 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+1 -3.5501e-3 7.1496e+3 -6.871e+0 -6.331e+4 # -Range: 0-300 Fe Fe + 2 H+ + 0.5 O2 = Fe+2 + 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+1 -2.0379e-2 2.069e+4 2.3673e+1 3.2287e+2 # -Range: 0-300 Fe(OH)2 Fe(OH)2 + 2 H+ = Fe+2 + 2 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+1 -1.844e-2 7.5723e+3 3.2597e+1 1.1818e+2 # -Range: 0-300 Fe(OH)3 Fe(OH)3 + 3 H+ = Fe+3 + 3 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+2 -3.1284e-2 7.9753e+3 4.9052e+1 1.2449e+2 # -Range: 0-300 Fe2(SO4)3 Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 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+2 -2.3718e-1 2.2736e+4 2.3601e+2 3.5495e+2 # -Range: 0-300 FeF2 FeF2 = Fe+2 + 2 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+2 -8.4091e-2 8.4262e+3 1.0154e+2 1.3156e+2 # -Range: 0-300 FeF3 FeF3 = Fe+3 + 3 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+1 -3.745e-2 -1.8926e+3 5.8485e+0 -3.2134e+1 # -Range: 0-200 FeO FeO + 2 H+ = Fe+2 + H2O log_k 13.5318 -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO # Enthalpy of formation: -65.02 kcal/mol -analytic -7.875e+1 -1.8268e-2 7.6852e+3 2.9074e+1 1.1994e+2 # -Range: 0-300 FeSO4 FeSO4 = Fe+2 + SO4-2 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+2 -7.6891e-2 7.8705e+3 8.3685e+1 1.2287e+2 # -Range: 0-300 FeV2O4 FeV2O4 + 8 H+ = Fe+2 + 2 V+3 + 4 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+2 -1.9398e-2 9.5736e+4 5.3582e+1 1.6258e+3 # -Range: 0-200 Ferrite-Ca CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 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+2 -7.587e-2 2.0688e+4 1.0485e+2 3.2289e+2 # -Range: 0-300 Ferrite-Cu CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O log_k 10.316 -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu # Enthalpy of formation: -965.178 kJ/mol -analytic -3.1271e+2 -7.9976e-2 1.8818e+4 1.1466e+2 2.9374e+2 # -Range: 0-300 Ferrite-Dicalcium Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 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+2 -9.5015e-2 3.3898e+4 1.3506e+2 5.2906e+2 # -Range: 0-300 Ferrite-Mg MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 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+2 -7.482e-2 2.1333e+4 1.0295e+2 3.3296e+2 # -Range: 0-300 Ferrite-Zn ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 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+2 -7.7263e-2 1.9067e+4 1.0866e+2 2.9761e+2 # -Range: 0-300 Ferroselite FeSe2 + 0.5 H2O = 0.25 O2 + Fe+3 + H+ + 2 Se-2 log_k -80.7998 -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite # Enthalpy of formation: -25 kcal/mol -analytic -7.2971e+1 -2.4992e-2 -1.6246e+4 2.186e+1 -2.5348e+2 # -Range: 0-300 Ferrosilite FeSiO3 + 2 H+ = Fe+2 + H2O + 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+0 3.7917e-3 5.1625e+3 -6.3009e+0 -3.9565e+5 # -Range: 0-300 Fluorapatite Ca5(PO4)3F + 3 H+ = F- + 3 HPO4-2 + 5 Ca+2 log_k -24.994 -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite # Enthalpy of formation: -6836.12 kJ/mol -analytic -9.3648e+2 -3.2688e-1 2.4398e+4 3.7461e+2 3.8098e+2 # -Range: 0-300 Fluorite CaF2 = Ca+2 + 2 F- log_k -10.037 -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite # Enthalpy of formation: -293 kcal/mol -analytic -2.5036e+2 -8.4183e-2 4.9525e+3 1.0054e+2 7.7353e+1 # -Range: 0-300 Forsterite Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 log_k 27.8626 -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite # Enthalpy of formation: -520 kcal/mol -analytic -7.6195e+1 -1.4013e-2 1.4763e+4 2.509e+1 -3.0379e+5 # -Range: 0-300 Foshagite Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O log_k 65.921 -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite # Enthalpy of formation: -1438.27 kcal/mol -analytic 2.9983e+1 5.5272e-3 2.3427e+4 -1.3879e+1 -8.9461e+5 # -Range: 0-300 Frankdicksonite BaF2 = Ba+2 + 2 F- log_k -5.76 -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite # Enthalpy of formation: 0 kcal/mol Freboldite CoSe = Co+2 + Se-2 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+1 -1.6924e-3 -3.6938e+3 9.3574e-1 -6.2723e+1 # -Range: 0-200 Ga Ga + 3 H+ + 0.75 O2 = Ga+3 + 1.5 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+2 -3.9539e-2 3.6027e+4 4.628e+1 -8.5461e+4 # -Range: 0-300 Galena PbS + H+ = HS- + Pb+2 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+2 -4.3477e-2 -1.6463e+3 5.0454e+1 -2.5654e+1 # -Range: 0-300 Gaylussite CaNa2(CO3)2:5H2O + 2 H+ = Ca+2 + 2 HCO3- + 2 Na+ + 5 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 H+ + 0.75 O2 = Gd+3 + 1.5 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+2 -6.5698e-2 7.4278e+4 1.2189e+2 -9.7055e+5 # -Range: 0-300 Gd(OH)3 Gd(OH)3 + 3 H+ = Gd+3 + 3 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 H+ = Gd+3 + 3 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 H+ = 2 Gd+3 + 3 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 H+ = 2 Gd+3 + 3 H2O log_k 53.8 -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 # Enthalpy of formation: 0 kcal/mol GdF3:.5H2O GdF3:.5H2O = 0.5 H2O + Gd+3 + 3 F- log_k -16.9 -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O # Enthalpy of formation: 0 kcal/mol GdPO4:10H2O GdPO4:10H2O + H+ = Gd+3 + HPO4-2 + 10 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 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 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+2 -6.72e-2 2.9779e+4 7.8488e+1 4.6473e+2 # -Range: 0-300 Gibbsite Al(OH)3 + 3 H+ = Al+3 + 3 H2O log_k 7.756 -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite # Enthalpy of formation: -309.065 kcal/mol -analytic -1.1403e+2 -3.6453e-2 7.7236e+3 4.3134e+1 1.2055e+2 # -Range: 0-300 Gismondine Ca2Al4Si4O16:9H2O + 16 H+ = 2 Ca+2 + 4 Al+3 + 4 SiO2 + 17 H2O log_k 41.717 -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine # Enthalpy of formation: 0 kcal/mol Glauberite Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 log_k -5.469 -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite # Enthalpy of formation: 0 kcal/mol Goethite FeOOH + 3 H+ = Fe+3 + 2 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+1 -1.0847e-2 4.7759e+3 1.9429e+1 8.1122e+1 # -Range: 0-200 Greenalite Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 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+1 -3.8377e-3 1.171e+4 1.6442e+0 -4.829e+5 # -Range: 0-300 Grossular Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 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+1 -2.2478e-2 2.0323e+4 -1.4624e+1 -2.5674e+5 # -Range: 0-300 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 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+2 -8.3329e-2 5.5958e+3 9.9301e+1 8.7389e+1 # -Range: 0-300 Gyrolite Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 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+1 1.4646e-2 1.6181e+4 2.3723e+0 -1.5369e+6 # -Range: 0-300 HTcO4 HTcO4 = H+ + 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+1 7.6416e-3 -5.3546e+1 -1.0568e+1 -9.1953e-1 # -Range: 0-200 Haiweeite Ca(UO2)2(Si2O5)3:5H2O + 6 H+ = Ca+2 + 2 UO2+2 + 6 SiO2 + 8 H2O log_k -7.0413 -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite # Enthalpy of formation: 0 kcal/mol Halite NaCl = Cl- + 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+2 -3.4761e-2 2.2796e+3 4.2802e+1 3.5602e+1 # -Range: 0-300 Hatrurite Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 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+1 -1.9998e-2 2.38e+4 1.8494e+1 -7.3385e+4 # -Range: 0-300 Hausmannite Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O log_k 10.1598 -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite # Enthalpy of formation: -1387.83 kJ/mol -analytic -2.06e+2 -2.2214e-2 2.016e+4 6.27e+1 3.1464e+2 # -Range: 0-300 Heazlewoodite Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 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+2 -1.174e-1 2.1811e+4 1.3919e+2 3.4044e+2 # -Range: 0-300 Hedenbergite CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 log_k 19.606 -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite # Enthalpy of formation: -678.276 kcal/mol -analytic -1.9473e+1 1.5288e-3 1.291e+4 2.1729e+0 -9.0058e+5 # -Range: 0-300 Hematite Fe2O3 + 6 H+ = 2 Fe+3 + 3 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+2 -6.029e-2 1.1812e+4 8.0253e+1 1.8438e+2 # -Range: 0-300 Hercynite FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 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+2 -7.9501e-2 2.5892e+4 1.1483e+2 4.0412e+2 # -Range: 0-300 Herzenbergite SnS + H+ = HS- + Sn+2 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+2 -4.6594e-2 -1.1572e+3 5.574e+1 -1.8018e+1 # -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 + 8.66 H+ = 0.065 Ba+2 + 0.132 K+ + 0.175 Sr+2 + 0.383 Na+ + 0.585 Ca+2 + 2.165 Al+3 + 6.835 SiO2 + 10.33 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+1 2.7879e-2 2.8426e+4 -1.7427e+1 -3.4723e+6 # -Range: 0-300 Hexahydrite MgSO4:6H2O = Mg+2 + SO4-2 + 6 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 H+ + O2 = Hf+4 + 2 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 + 2.75 H+ + 2.25 H2O = 0.75 B(OH)3 + Hf+4 + 1.25 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 H+ + 0.5 O2 = H2O + Hf+4 + 2 Br- log_k 114.9446 -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 # Enthalpy of formation: -98 kJ/mol HfBr4 HfBr4 = Hf+4 + 4 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 H+ + 2 O2 = H2O + HCO3- + Hf+4 log_k 215.0827 -delta_H 0 # Not possible to calculate enthalpy of reaction HfC # Enthalpy of formation: -54 kJ/mol HfCl2 HfCl2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Cl- log_k 109.1624 -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 # Enthalpy of formation: -125 kJ/mol HfCl4 HfCl4 = Hf+4 + 4 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 H+ + 0.5 O2 = H2O + Hf+4 + 2 F- log_k 81.7647 -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 # Enthalpy of formation: -235 kJ/mol HfF4 HfF4 = Hf+4 + 4 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 H+ + 0.5 O2 = H2O + Hf+4 + 2 I- log_k 117.4971 -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 # Enthalpy of formation: -65 kJ/mol HfI4 HfI4 = Hf+4 + 4 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 H+ + 0.25 O2 = 0.5 H2O + Hf+4 + 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 H+ = Hf+4 + 2 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 H+ = Hf+4 + 2 HS- log_k -1.5845 -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 # Enthalpy of formation: -140 kJ/mol HfS3 HfS3 + H+ = HS- + Hf+4 + S2-2 log_k -18.9936 -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 # Enthalpy of formation: -149 kJ/mol Hg2SO4 Hg2SO4 = Hg2+2 + SO4-2 log_k -6.117 -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 # Enthalpy of formation: -743.09 kJ/mol -analytic -3.2342e+1 -1.9881e-2 1.6292e+3 1.0781e+1 2.7677e+1 # -Range: 0-200 Hg2SeO3 Hg2SeO3 = Hg2+2 + SeO3-2 log_k -14.2132 -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 # Enthalpy of formation: 0 kcal/mol HgSeO3 HgSeO3 = Hg+2 + SeO3-2 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 H+ = SiO2 + 2 Ca+2 + 3.17 H2O log_k 36.819 -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite # Enthalpy of formation: -637.404 kcal/mol -analytic -1.936e+1 -7.5176e-3 1.1947e+4 8.0558e+0 -1.4504e+5 # -Range: 0-300 Hinsdalite Al3PPbSO8(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Al+3 + 6 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 H+ + 0.75 O2 = Ho+3 + 1.5 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+1 -2.819e-2 5.937e+4 2.3421e+1 9.2643e+2 # -Range: 0-300 Ho(OH)3 Ho(OH)3 + 3 H+ = Ho+3 + 3 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 H+ = Ho+3 + 3 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 H+ = 2 Ho+3 + 3 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 H+ = 2 Ho+3 + 3 H2O log_k 47.3 -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 # Enthalpy of formation: 0 kcal/mol HoF3:.5H2O HoF3:.5H2O = 0.5 H2O + Ho+3 + 3 F- log_k -16.4 -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O # Enthalpy of formation: 0 kcal/mol HoPO4:10H2O HoPO4:10H2O + H+ = HPO4-2 + Ho+3 + 10 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 H+ = 2 HPO4-2 + 3 Zn+2 + 4 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 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- log_k 10.301 -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite # Enthalpy of formation: -1082.6 kcal/mol -analytic -6.5e+2 -1.9671e-1 2.4815e+4 2.5688e+2 3.874e+2 # -Range: 0-300 Hydroboracite MgCaB6O11:6H2O + 4 H+ + H2O = Ca+2 + Mg+2 + 6 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 H+ = 2 H2O + 2 HCO3- + 3 Pb+2 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 H+ = 4 HCO3- + 5 Mg+2 + 6 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+2 -2.1448e-1 3.6749e+4 3.0888e+2 5.7367e+2 # -Range: 0-300 Hydrophilite CaCl2 = Ca+2 + 2 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+2 -8.1414e-2 9.0298e+3 9.2349e+1 1.4097e+2 # -Range: 0-300 Hydroxylapatite Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 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+2 -2.943e-1 2.8125e+4 3.4044e+2 4.3911e+2 # -Range: 0-300 Hydrozincite Zn5(OH)6(CO3)2 + 8 H+ = 2 HCO3- + 5 Zn+2 + 6 H2O log_k 30.3076 -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite # Enthalpy of formation: 0 kcal/mol I2 I2 + H2O = 0.5 O2 + 2 H+ + 2 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+2 -6.281e-2 -4.7225e+3 7.3181e+1 -7.364e+1 # -Range: 0-300 Ice H2O = H2O log_k 0.1387 -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice # Enthalpy of formation: -69.93 kcal/mol -analytic -2.326e+1 4.7948e-4 7.7351e+2 8.3499e+0 1.3143e+1 # -Range: 0-200 Illite K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 + 8 H+ = 0.25 Mg+2 + 0.6 K+ + 2.3 Al+3 + 3.5 SiO2 + 5 H2O log_k 9.026 -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite # Enthalpy of formation: -1394.71 kcal/mol -analytic 2.6069e+1 -1.2553e-3 1.367e+4 -2.0232e+1 -1.1204e+6 # -Range: 0-300 Ilmenite FeTiO3 + 2 H+ + H2O = Fe+2 + 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 H+ + 0.75 O2 = In+3 + 1.5 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+2 -3.7657e-2 3.1802e+4 4.2438e+1 -9.6348e+4 # -Range: 0-300 Jadeite NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 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+0 5.0757e-3 9.5602e+3 -7.0164e+0 -8.4454e+5 # -Range: 0-300 Jarosite KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 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+2 -5.0381e-2 9.6893e+3 3.2832e+1 1.6457e+2 # -Range: 0-200 Jarosite-Na NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 2 SO4-2 + 3 Fe+3 + 6 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 + H+ + 0.25 O2 = 0.5 H2O + 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+1 -1.0003e-2 2.1338e+4 1.3534e+1 3.3296e+2 # -Range: 0-300 K-Feldspar KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 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+0 1.3111e-2 1.1671e+4 -9.9129e+0 -1.5855e+6 # -Range: 0-300 K2CO3:1.5H2O K2CO3:1.5H2O + H+ = HCO3- + 1.5 H2O + 2 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 H+ = H2O + 2 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+1 -5.2255e-3 2.3184e+4 1.0553e+1 3.6177e+2 # -Range: 0-300 K2Se K2Se = Se-2 + 2 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+1 7.8828e-3 2.6345e+3 -7.3075e+0 4.4732e+1 # -Range: 0-200 K2UO4 K2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 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+1 -2.568e-3 1.2244e+4 2.6056e+1 2.0794e+2 # -Range: 0-200 K3H(SO4)2 K3H(SO4)2 = H+ + 2 SO4-2 + 3 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 H+ = 3 H2O + 6 HCO3- + 8 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 = Al+3 + K+ + 2 SO4-2 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+2 -1.6303e-1 1.5311e+4 1.7312e+2 2.3904e+2 # -Range: 0-300 KBr KBr = Br- + 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+1 -3.124e-2 4.814e+2 3.3104e+1 7.5336e+0 # -Range: 0-300 KMgCl3 KMgCl3 = K+ + Mg+2 + 3 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+0 -3.2688e-2 5.1496e+3 8.9652e+0 8.745e+1 # -Range: 0-200 KMgCl3:2H2O KMgCl3:2H2O = K+ + Mg+2 + 2 H2O + 3 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+1 -3.3015e-2 4.6174e+3 2.7602e+1 7.8431e+1 # -Range: 0-200 KNaCO3:6H2O KNaCO3:6H2O + H+ = HCO3- + K+ + Na+ + 6 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 = K+ + 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+1 -8.4795e-4 -2.3985e+3 -4.1788e+0 -1.5029e+5 # -Range: 0-300 KUO2AsO4 KUO2AsO4 + 2 H+ = H2AsO4- + K+ + UO2+2 log_k -4.1741 -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 # Enthalpy of formation: 0 kcal/mol Kainite KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O log_k -0.3114 -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite # Enthalpy of formation: 0 kcal/mol Kalicinite KHCO3 = HCO3- + 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 H+ = Al+3 + K+ + SiO2 + 2 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+0 -7.4301e-3 6.538e+3 1.8999e-1 -2.288e+5 # -Range: 0-300 Kaolinite Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 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+1 -7.8939e-3 7.7636e+3 -1.219e+1 -3.2354e+5 # -Range: 0-300 Karelianite V2O3 + 6 H+ = 2 V+3 + 3 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+1 -7.1499e-3 6.7749e+3 5.8146e+0 2.6039e+5 # -Range: 0-300 Kasolite Pb(UO2)SiO4:H2O + 4 H+ = Pb+2 + SiO2 + UO2+2 + 3 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 H+ = 2 Al+3 + 3 Ca+2 + 12 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 = H2O + Mg+2 + SO4-2 log_k -0.267 -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite # Enthalpy of formation: 0 kcal/mol Klockmannite CuSe = Cu+2 + Se-2 log_k -41.6172 -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite # Enthalpy of formation: -10 kcal/mol -analytic -2.3021e+1 -2.1458e-3 -8.5938e+3 4.39e+0 -1.4593e+2 # -Range: 0-200 Krutaite CuSe2 + H2O = 0.5 O2 + Cu+2 + 2 H+ + 2 Se-2 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+1 -8.7548e-4 -2.6352e+4 7.5528e+0 -4.4749e+2 # -Range: 0-200 Kyanite Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O log_k 15.674 -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite # Enthalpy of formation: -616.897 kcal/mol -analytic -7.3335e+1 -3.2853e-2 1.2166e+4 2.3412e+1 1.8986e+2 # -Range: 0-300 La La + 3 H+ + 0.75 O2 = La+3 + 1.5 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+1 -2.7578e-2 5.9327e+4 2.1589e+1 9.2577e+2 # -Range: 0-300 La(OH)3 La(OH)3 + 3 H+ = La+3 + 3 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 H+ = La+3 + 3 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 H+ = 2 La+3 + 3 HCO3- + 8 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 H+ = 2 La+3 + 3 H2O log_k 66.2 -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 # Enthalpy of formation: 0 kcal/mol LaCl3 LaCl3 = La+3 + 3 Cl- log_k 14.4 -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 # Enthalpy of formation: 0 kcal/mol LaCl3:7H2O LaCl3:7H2O = La+3 + 3 Cl- + 7 H2O log_k 4.7 -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O # Enthalpy of formation: 0 kcal/mol LaF3:.5H2O LaF3:.5H2O = 0.5 H2O + La+3 + 3 F- log_k -18.7 -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O # Enthalpy of formation: 0 kcal/mol LaPO4:10H2O LaPO4:10H2O + H+ = HPO4-2 + La+3 + 10 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 H+ = 2 H2AsO4- + 3 Cu+2 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 H+ = H2O + SO4-2 + 2 Pb+2 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+0 -1.6655e-2 0e+0 0e+0 -5.566e+4 # -Range: 0-200 Lansfordite MgCO3:5H2O + H+ = HCO3- + Mg+2 + 5 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 H+ = SiO2 + 2 Ca+2 + 2 H2O log_k 38.4665 -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite # Enthalpy of formation: -551.74 kcal/mol -analytic 2.69e+1 -2.1833e-3 1.09e+4 -9.5257e+0 -7.2537e+4 # -Range: 0-300 Laumontite CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 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+0 8.1763e-3 1.9005e+4 -1.4561e+1 -1.5851e+6 # -Range: 0-300 Laurite RuS2 = Ru+2 + S2-2 log_k -73.2649 -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite # Enthalpy of formation: -199.586 kJ/mol Lawrencite FeCl2 = Fe+2 + 2 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+2 -8.1819e-2 9.262e+3 9.3097e+1 1.4459e+2 # -Range: 0-300 Lawsonite CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 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+1 -1.7668e-2 1.0119e+4 -8.31e+0 1.5789e+2 # -Range: 0-300 Leonite K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O log_k -4.1123 -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite # Enthalpy of formation: 0 kcal/mol Li Li + H+ + 0.25 O2 = 0.5 H2O + 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+2 -1.8118e-2 2.6262e+4 3.8056e+1 -1.6166e+5 # -Range: 0-300 Li2Se Li2Se + 1.5 O2 = SeO3-2 + 2 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+2 -6.9663e-3 2.7509e+4 -4.3124e+1 4.671e+2 # -Range: 0-200 Li2UO4 Li2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Li+ log_k 27.8421 -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 # Enthalpy of formation: -1968.2 kJ/mol -analytic -1.447e+2 -1.2024e-2 1.4899e+4 5.0984e+1 2.5306e+2 # -Range: 0-200 LiUO2AsO4 LiUO2AsO4 + 2 H+ = H2AsO4- + Li+ + UO2+2 log_k -0.7862 -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 # Enthalpy of formation: 0 kcal/mol Lime CaO + 2 H+ = Ca+2 + 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+1 -1.7654e-2 1.2199e+4 2.8128e+1 1.9037e+2 # -Range: 0-300 Linnaeite Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 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+2 -2.0179e-1 -9.2145e+3 2.3618e+2 -1.4361e+2 # -Range: 0-300 Litharge PbO + 2 H+ = H2O + Pb+2 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+1 -2.0211e-3 4.1876e+3 7.2239e+0 7.1118e+1 # -Range: 0-200 Lopezite K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 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+1 -2.2908e-2 -9.3812e+3 -2.3245e+1 -1.5933e+2 # -Range: 0-200 Lu Lu + 3 H+ + 0.75 O2 = Lu+3 + 1.5 H2O log_k 181.3437 -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu # Enthalpy of formation: 0 kJ/mol -analytic -6.895e+1 -2.8643e-2 5.9209e+4 2.4332e+1 9.2392e+2 # -Range: 0-300 Lu(OH)3 Lu(OH)3 + 3 H+ = Lu+3 + 3 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 H+ = Lu+3 + 3 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 H+ = 2 Lu+3 + 3 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 H+ = 2 Lu+3 + 3 H2O log_k 45 -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 # Enthalpy of formation: 0 kcal/mol LuF3:.5H2O LuF3:.5H2O = 0.5 H2O + Lu+3 + 3 F- log_k -15.9 -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O # Enthalpy of formation: 0 kcal/mol LuPO4:10H2O LuPO4:10H2O + H+ = HPO4-2 + Lu+3 + 10 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 H+ = Mg+2 + 2 Cr+3 + 4 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+2 -8.7429e-3 2.16e+4 5.0762e+1 3.6685e+2 # -Range: 0-200 Magnesite MgCO3 + H+ = HCO3- + Mg+2 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+2 -4.9469e-2 6.4344e+3 6.5506e+1 1.0045e+2 # -Range: 0-300 Magnetite Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O log_k 10.4724 -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite # Enthalpy of formation: -267.25 kcal/mol -analytic -3.051e+2 -7.9919e-2 1.8709e+4 1.1178e+2 2.9203e+2 # -Range: 0-300 Malachite Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 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+2 -6.9454e-2 1.1451e+4 1.0511e+2 1.7877e+2 # -Range: 0-300 Manganite MnO(OH) + 3 H+ = Mn+3 + 2 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 H+ = H2O + Mn+2 log_k 17.924 -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite # Enthalpy of formation: -92.07 kcal/mol -analytic -8.4114e+1 -1.849e-2 8.7792e+3 3.1561e+1 1.3702e+2 # -Range: 0-300 Margarite CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 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+2 -8.2788e-2 3.0154e+4 7.9148e+1 4.706e+2 # -Range: 0-300 Massicot PbO + 2 H+ = H2O + Pb+2 log_k 12.821 -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot # Enthalpy of formation: -217.31 kJ/mol -analytic -1.8738e+1 -2.0125e-3 4.2739e+3 7.2018e+0 7.2584e+1 # -Range: 0-200 Matlockite PbFCl = Cl- + F- + Pb+2 log_k -9.43 -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite # Enthalpy of formation: 0 kcal/mol Maximum_Microcline KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 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+0 1.3561e-2 1.2656e+4 -7.4925e+0 -1.6795e+6 # -Range: 0-300 Mayenite Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 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+3 -2.9898e-1 2.4918e+5 4.9518e+2 4.2319e+3 # -Range: 0-200 Melanterite FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O log_k -2.349 -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite # Enthalpy of formation: -3014.48 kJ/mol -analytic -2.623e+2 -7.2469e-2 6.5854e+3 1.0484e+2 1.0284e+2 # -Range: 0-300 Mercallite KHSO4 = H+ + K+ + SO4-2 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 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O log_k 68.514 -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite # Enthalpy of formation: -1090.8 kcal/mol -analytic -2.2524e+2 -4.2525e-2 3.5619e+4 7.9984e+1 -9.8259e+5 # -Range: 0-300 Mesolite Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 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+0 5.9356e-3 1.4717e+4 -1.3627e+1 -9.8863e+5 # -Range: 0-300 Metacinnabar HgS + H+ = HS- + Hg+2 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+2 -4.674e-2 -6.7875e+3 6.1456e+1 -1.0587e+2 # -Range: 0-300 Mg Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 log_k 122.5365 -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg # Enthalpy of formation: 0 kJ/mol -analytic -6.5988e+1 -1.9356e-2 4.0318e+4 2.3862e+1 6.2914e+2 # -Range: 0-300 Mg1.25SO4(OH)0.5:0.5H2O Mg1.25SO4(OH)0.5:0.5H2O + 0.5 H+ = H2O + SO4-2 + 1.25 Mg+2 log_k 5.26 -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+2 -8.7078e-2 1.109e+4 1.0583e+2 1.7312e+2 # -Range: 0-300 Mg1.5SO4(OH) Mg1.5SO4(OH) + H+ = H2O + SO4-2 + 1.5 Mg+2 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+2 -9.197e-2 1.3088e+4 1.1304e+2 2.0432e+2 # -Range: 0-300 Mg2V2O7 Mg2V2O7 + H2O = 2 H+ + 2 Mg+2 + 2 VO4-3 log_k -30.9025 -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 # Enthalpy of formation: -2836.23 kJ/mol MgBr2 MgBr2 = Mg+2 + 2 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+2 -7.6168e-2 1.4466e+4 8.694e+1 2.2579e+2 # -Range: 0-300 MgBr2:6H2O MgBr2:6H2O = Mg+2 + 2 Br- + 6 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+2 -1.6479e-2 5.8571e+3 5.0924e+1 9.9508e+1 # -Range: 0-200 MgCl2:2H2O MgCl2:2H2O = Mg+2 + 2 Cl- + 2 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+2 -8.1413e-2 1.0941e+4 1.0281e+2 1.708e+2 # -Range: 0-300 MgCl2:4H2O MgCl2:4H2O = Mg+2 + 2 Cl- + 4 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+2 -8.1648e-2 9.5501e+3 1.114e+2 1.491e+2 # -Range: 0-300 MgCl2:H2O MgCl2:H2O = H2O + Mg+2 + 2 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+2 -8.131e-2 1.1862e+4 9.8878e+1 1.8516e+2 # -Range: 0-300 MgOHCl MgOHCl + H+ = Cl- + H2O + Mg+2 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+2 -4.9715e-2 1.0311e+4 6.5578e+1 1.6093e+2 # -Range: 0-300 MgSO4 MgSO4 = Mg+2 + SO4-2 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+2 -7.9688e-2 9.3058e+3 8.9622e+1 1.4527e+2 # -Range: 0-300 MgSeO3 MgSeO3 = Mg+2 + SeO3-2 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+2 -8.1045e-2 8.4609e+3 9.0278e+1 1.3209e+2 # -Range: 0-300 MgSeO3:6H2O MgSeO3:6H2O = Mg+2 + SeO3-2 + 6 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+2 -1.5418e-2 4.0565e+3 4.6728e+1 6.8929e+1 # -Range: 0-200 MgUO4 MgUO4 + 4 H+ = Mg+2 + UO2+2 + 2 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+1 -2.0142e-2 1.3078e+4 3.4386e+1 2.041e+2 # -Range: 0-300 MgV2O6 MgV2O6 + 2 H2O = Mg+2 + 2 VO4-3 + 4 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 + H+ = HS- + Ni+2 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+2 -4.8834e-2 2.6981e+3 5.8976e+1 4.2145e+1 # -Range: 0-300 Minium Pb3O4 + 8 H+ = Pb+4 + 2 Pb+2 + 4 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 H+ = 3 Fe+2 + 4 H2O + 4 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+1 1.7261e-2 1.9804e+4 -6.441e+0 -2.0433e+6 # -Range: 0-300 Mirabilite Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 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+2 -3.6692e-3 5.9214e+3 8.0361e+1 1.0063e+2 # -Range: 0-200 Misenite K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 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 H+ + 0.5 O2 = H2O + Mn+2 log_k 82.9505 -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn # Enthalpy of formation: 0 kJ/mol -analytic -6.5558e+1 -2.0429e-2 2.7571e+4 2.5098e+1 4.3024e+2 # -Range: 0-300 Mn(OH)2(am) Mn(OH)2 + 2 H+ = Mn+2 + 2 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+1 -7.5357e-3 8.0198e+3 2.7955e+1 1.3621e+2 # -Range: 0-200 Mn(OH)3 Mn(OH)3 + 3 H+ = Mn+3 + 3 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 H+ = 2 HPO4-2 + 3 Mn+2 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 = Mn+2 + 2 Cl- + 2 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+1 -2.3959e-2 2.9931e+3 2.5834e+1 5.085e+1 # -Range: 0-200 MnCl2:4H2O MnCl2:4H2O = Mn+2 + 2 Cl- + 4 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+2 -2.3376e-2 4.0458e+3 4.3097e+1 6.8742e+1 # -Range: 0-200 MnCl2:H2O MnCl2:H2O = H2O + Mn+2 + 2 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+1 -2.5923e-2 2.8739e+3 1.9674e+1 4.8818e+1 # -Range: 0-200 MnHPO4 MnHPO4 = HPO4-2 + Mn+2 log_k -12.947 -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 # Enthalpy of formation: 0 kcal/mol MnO2(gamma) MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 log_k -16.1261 -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) # Enthalpy of formation: 0 kcal/mol MnSO4 MnSO4 = Mn+2 + SO4-2 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+2 -8.2694e-2 8.1653e+3 9.3256e+1 1.2748e+2 # -Range: 0-300 MnSe MnSe = Mn+2 + Se-2 log_k -10.6848 -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe # Enthalpy of formation: -37 kcal/mol -analytic -5.996e+1 -1.5963e-2 1.2813e+3 2.0095e+1 2.001e+1 # -Range: 0-300 MnSeO3 MnSeO3 = Mn+2 + SeO3-2 log_k -7.27 -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 # Enthalpy of formation: 0 kcal/mol MnSeO3:2H2O MnSeO3:2H2O = Mn+2 + SeO3-2 + 2 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+1 -2.0426e-2 -2.5368e+2 1.7876e+1 -4.2927e+0 # -Range: 0-200 MnV2O6 MnV2O6 + 2 H2O = Mn+2 + 2 VO4-3 + 4 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 + 1.5 O2 + H2O = MoO4-2 + 2 H+ log_k 109.323 -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo # Enthalpy of formation: 0 kJ/mol -analytic -2.0021e+2 -8.3006e-2 4.1629e+4 8.0219e+1 -3.457e+5 # -Range: 0-300 MoSe2 MoSe2 + 3 H2O + 0.5 O2 = MoO4-2 + 2 Se-2 + 6 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+2 -1.859e-3 -1.7231e+4 -5.4797e+1 -2.9265e+2 # -Range: 0-200 Modderite CoAs + 3 H+ = AsH3 + Co+3 log_k -49.5512 -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite # Enthalpy of formation: -12.208 kcal/mol Molysite FeCl3 = Fe+3 + 3 Cl- log_k 13.5517 -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite # Enthalpy of formation: -399.24 kJ/mol -analytic -3.181e+2 -1.2357e-1 1.386e+4 1.301e+2 2.1637e+2 # -Range: 0-300 Monohydrocalcite CaCO3:H2O + H+ = Ca+2 + H2O + 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+1 -1.7217e-2 3.185e+3 2.8185e+1 5.4111e+1 # -Range: 0-200 Monteponite CdO + 2 H+ = Cd+2 + 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+1 -6.3629e-3 7.0898e+3 1.7486e+1 1.2041e+2 # -Range: 0-200 Monticellite CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O log_k 29.5852 -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite # Enthalpy of formation: -540.8 kcal/mol -analytic 1.573e+1 -3.5567e-3 9.0789e+3 -6.3007e+0 1.4166e+2 # -Range: 0-300 Montmor-Ca Ca.165Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.165 Ca+2 + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 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+0 1.0644e-2 1.6024e+4 -1.6334e+1 -1.7982e+6 # -Range: 0-300 Montmor-Cs Cs.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 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+0 1.2496e-2 1.565e+4 -1.7601e+1 -1.8434e+6 # -Range: 0-300 Montmor-K K.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 K+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 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+0 1.1219e-2 1.5654e+4 -1.6833e+1 -1.8386e+6 # -Range: 0-300 Montmor-Mg Mg.495Al1.67Si4O10(OH)2 + 6 H+ = 0.495 Mg+2 + 1.67 Al+3 + 4 H2O + 4 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+0 9.071e-3 1.6817e+4 -1.1887e+1 -1.8323e+6 # -Range: 0-300 Montmor-Na Na.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Mg+2 + 0.33 Na+ + 1.67 Al+3 + 4 H2O + 4 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+0 1.1342e-2 1.6051e+4 -1.4718e+1 -1.816e+6 # -Range: 0-300 Montroydite HgO + 2 H+ = H2O + Hg+2 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+1 -1.7618e-2 4.0086e+3 3.2957e+1 6.2576e+1 # -Range: 0-300 Mordenite Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 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+1 3.2513e-2 2.3412e+4 -1.0419e+0 -3.2292e+6 # -Range: 0-300 Mordenite-dehy Ca.2895Na.361Al.94Si5.06O12 + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 1.88 H2O + 5.06 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+1 2.5405e-2 2.7621e+4 -1.6331e+0 -3.1618e+6 # -Range: 0-300 Morenosite NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O log_k -2.014 -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite # Enthalpy of formation: -2976.46 kJ/mol -analytic -2.6654e+2 -7.2132e-2 6.7983e+3 1.0636e+2 1.0616e+2 # -Range: 0-300 Muscovite KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 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+1 -1.2425e-2 1.2477e+4 -2.0865e+1 -5.4692e+5 # -Range: 0-300 NH4HSe NH4HSe = NH3 + Se-2 + 2 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+0 6.7342e-3 -5.3028e+3 1.0468e+0 -9.0046e+1 # -Range: 0-200 Na Na + H+ + 0.25 O2 = 0.5 H2O + 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+1 -8.7899e-3 2.1223e+4 1.5927e+1 -1.2715e+4 # -Range: 0-300 Na2CO3 Na2CO3 + H+ = HCO3- + 2 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+2 -4.3374e-2 6.4821e+3 6.3571e+1 1.0119e+2 # -Range: 0-300 Na2CO3:7H2O Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 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+2 -3.4509e-3 8.1601e+3 7.6594e+1 1.3864e+2 # -Range: 0-200 Na2Cr2O7 Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 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+1 -2.4919e-2 -5.0321e+3 -1.243e+1 -8.5468e+1 # -Range: 0-200 Na2CrO4 Na2CrO4 = CrO4-2 + 2 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+0 -9.9008e-3 1.051e+2 0e+0 0e+0 # -Range: 0-200 Na2O Na2O + 2 H+ = H2O + 2 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+1 -8.4695e-3 2.0923e+4 2.5601e+1 3.2651e+2 # -Range: 0-300 Na2Se Na2Se = Se-2 + 2 Na+ log_k 11.8352 -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se # Enthalpy of formation: -81.9 kcal/mol -analytic -6.007e+0 8.2821e-3 4.5816e+3 0e+0 0e+0 # -Range: 0-200 Na2Se2 Na2Se2 + H2O = 0.5 O2 + 2 H+ + 2 Na+ + 2 Se-2 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+1 7.7035e-3 -1.504e+4 5.9131e+0 -2.5539e+2 # -Range: 0-200 Na2SiO3 Na2SiO3 + 2 H+ = H2O + SiO2 + 2 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+1 5.6905e-3 1.0284e+4 1.1197e+1 -6.0134e+5 # -Range: 0-300 Na2U2O7 Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O log_k 22.5917 -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 # Enthalpy of formation: -3203.8 kJ/mol -analytic -8.664e+1 -1.0903e-2 1.1841e+4 2.9406e+1 1.8479e+2 # -Range: 0-300 Na2UO4(alpha) Na2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 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+1 -1.0253e-2 1.1963e+4 2.9386e+1 1.8669e+2 # -Range: 0-300 Na3H(SO4)2 Na3H(SO4)2 = H+ + 2 SO4-2 + 3 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 H+ = UO2+ + 2 H2O + 3 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+1 -6.2485e-3 1.9469e+4 3.618e+1 3.0382e+2 # -Range: 0-300 Na4Ca(SO4)3:2H2O Na4Ca(SO4)3:2H2O = Ca+2 + 2 H2O + 3 SO4-2 + 4 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 H+ = SiO2 + 2 H2O + 4 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+2 -6.5032e-3 2.6469e+4 4.4626e+1 -6.2007e+5 # -Range: 0-300 Na4UO2(CO3)3 Na4UO2(CO3)3 + 3 H+ = UO2+2 + 3 HCO3- + 4 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 H+ = 2 SiO2 + 3 H2O + 6 Na+ log_k 101.6199 -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 # Enthalpy of formation: -856.3 kcal/mol -analytic -1.059e+2 4.5576e-3 3.683e+4 3.803e+1 -1.0276e+6 # -Range: 0-300 NaBr NaBr = Br- + 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+1 -3.278e-2 2.291e+3 3.9713e+1 3.5777e+1 # -Range: 0-300 NaBr:2H2O NaBr:2H2O = Br- + Na+ + 2 H2O log_k 2.104 -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O # Enthalpy of formation: -951.968 kJ/mol -analytic -4.1855e+1 -4.617e-3 8.3883e+2 1.7182e+1 1.4259e+1 # -Range: 0-200 NaFeO2 NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 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+1 -9.6226e-3 1.0647e+4 2.3071e+1 1.8082e+2 # -Range: 0-200 NaNpO2CO3:3.5H2O NaNpO2CO3:3.5H2O + H+ = HCO3- + Na+ + NpO2+ + 3.5 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+2 -2.7355e-2 3.6537e+3 5.7701e+1 5.7055e+1 # -Range: 0-300 NaTcO4 NaTcO4 = Na+ + 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 H+ = H2O + Na+ + 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+1 7.0505e-4 4.5359e+3 1.1828e+1 7.079e+1 # -Range: 0-300 Nahcolite NaHCO3 = HCO3- + 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+2 -5.9693e-2 5.4887e+3 8.9744e+1 8.5712e+1 # -Range: 0-300 Nantokite CuCl = Cl- + 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+1 -1.1201e-2 -1.8709e+3 1.0221e+1 -3.1763e+1 # -Range: 0-200 Natrolite Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 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+1 -2.7963e-3 1.6075e+4 1.5332e+0 -9.5765e+5 # -Range: 0-300 Natron Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 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+2 -2.9247e-2 5.2937e+3 8.0973e+1 8.2662e+1 # -Range: 0-300 Natrosilite Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 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+1 1.6865e-2 1.3302e+4 4.2356e+0 -1.2828e+6 # -Range: 0-300 Naumannite Ag2Se = Se-2 + 2 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+1 -1.0965e-2 -1.4739e+4 1.9842e+1 -2.2998e+2 # -Range: 0-300 Nd Nd + 3 H+ + 0.75 O2 = Nd+3 + 1.5 H2O log_k 182.2233 -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd # Enthalpy of formation: 0 kJ/mol -analytic -2.739e+2 -5.6545e-2 7.1502e+4 9.7969e+1 -8.2482e+5 # -Range: 0-300 Nd(OH)3 Nd(OH)3 + 3 H+ = Nd+3 + 3 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 H+ = Nd+3 + 3 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 H+ = Nd+3 + 3 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 H+ = 2 Nd+3 + 3 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 H+ = 2 Nd+3 + 3 H2O log_k 58.6 -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 # Enthalpy of formation: 0 kcal/mol NdF3:.5H2O NdF3:.5H2O = 0.5 H2O + Nd+3 + 3 F- log_k -18.6 -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O # Enthalpy of formation: 0 kcal/mol NdOHCO3 NdOHCO3 + 2 H+ = H2O + HCO3- + Nd+3 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 + H+ = HPO4-2 + Nd+3 + 10 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 H+ = Al+3 + Na+ + SiO2 + 2 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+1 -8.8171e-3 8.5653e+3 6.0904e+0 -2.2786e+5 # -Range: 0-300 Nesquehonite MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 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+2 -6.0397e-2 -3.5049e+4 -1.8831e+1 4.4213e+6 # -Range: 0-300 Ni Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 log_k 50.9914 -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni # Enthalpy of formation: 0 kcal/mol -analytic -5.8308e+1 -2.0133e-2 1.8444e+4 2.159e+1 2.8781e+2 # -Range: 0-300 Ni(OH)2 Ni(OH)2 + 2 H+ = Ni+2 + 2 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+1 -5.9499e-3 7.3471e+3 2.229e+1 1.2479e+2 # -Range: 0-200 Ni2P2O7 Ni2P2O7 + H2O = 2 HPO4-2 + 2 Ni+2 log_k -8.8991 -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 # Enthalpy of formation: 0 kcal/mol Ni2SiO4 Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 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+1 -1.1194e-2 9.6515e+3 1.2026e+1 -3.6336e+5 # -Range: 0-300 Ni3(PO4)2 Ni3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ni+2 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 + H+ = HCO3- + Ni+2 log_k 3.5118 -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 # Enthalpy of formation: 0 kcal/mol NiCl2 NiCl2 = Ni+2 + 2 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+0 -2.3139e-2 2.6529e+3 3.1696e+0 4.5052e+1 # -Range: 0-200 NiCl2:2H2O NiCl2:2H2O = Ni+2 + 2 Cl- + 2 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+1 -2.2602e-2 2.5951e+3 2.0518e+1 4.4086e+1 # -Range: 0-200 NiCl2:4H2O NiCl2:4H2O = Ni+2 + 2 Cl- + 4 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+2 -2.4691e-2 3.9978e+3 4.1727e+1 6.7926e+1 # -Range: 0-200 NiF2 NiF2 = Ni+2 + 2 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+2 -8.4179e-2 9.3429e+3 1.0002e+2 1.4586e+2 # -Range: 0-300 NiF2:4H2O NiF2:4H2O = Ni+2 + 2 F- + 4 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 = Ni+2 + SO4-2 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+2 -7.6403e-2 7.9412e+3 7.6866e+1 1.2397e+2 # -Range: 0-300 NiSO4:6H2O(alpha) NiSO4:6H2O = Ni+2 + SO4-2 + 6 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+2 -1.3785e-2 4.1543e+3 4.3454e+1 7.0587e+1 # -Range: 0-200 Nickelbischofite NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O log_k 3.1681 -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite # Enthalpy of formation: -2103.23 kJ/mol -analytic -1.434e+2 -2.1257e-2 5.1858e+3 5.4759e+1 8.8112e+1 # -Range: 0-200 Ningyoite CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 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+2 -4.9041e-2 1.7779e+3 3.2973e+1 3.0227e+1 # -Range: 0-200 Niter KNO3 = K+ + 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+1 -2.8165e-2 -4.0131e+2 3.0361e+1 -6.2425e+0 # -Range: 0-300 Nitrobarite Ba(NO3)2 = Ba+2 + 2 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+2 -6.5831e-2 1.2142e+3 7.0664e+1 1.8995e+1 # -Range: 0-300 Nontronite-Ca Ca.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 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+1 4.3557e-3 1.0221e+4 -1.869e+1 -1.5427e+6 # -Range: 0-300 Nontronite-Cs Cs.33Si4Fe1.67Mg.33H2O12 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Fe+3 + 4 H2O + 4 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+1 1.0033e-2 1.7668e+4 -9.0129e+0 -2.0143e+6 # -Range: 0-300 Nontronite-H H.33Fe2Al.33Si3.67H2O12 + 6.99 H+ = 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 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+1 1.4055e-2 4.744e+3 -4.7272e+1 -1.2103e+6 # -Range: 0-300 Nontronite-K K.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 2 Fe+3 + 3.67 SiO2 + 4.66 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 1.363e+1 4.7708e-3 1.0073e+4 -1.7407e+1 -1.5803e+6 # -Range: 0-300 Nontronite-Mg Mg.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Mg+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O log_k -11.62 -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg # Enthalpy of formation: -1162.93 kcal/mol -analytic 5.5961e+1 1.0139e-2 8.0777e+3 -3.3164e+1 -1.4031e+6 # -Range: 0-300 Nontronite-Na Na.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 2 Fe+3 + 3.67 SiO2 + 4.66 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+1 1.2851e-2 7.1218e+3 -3.7112e+1 -1.3758e+6 # -Range: 0-300 Np Np + 4 H+ + O2 = Np+4 + 2 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+1 -1.434e-2 5.7853e+4 6.6512e+0 9.0275e+2 # -Range: 0-300 Np(HPO4)2 Np(HPO4)2 = Np+4 + 2 HPO4-2 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+2 -1.3955e-1 7.137e+3 1.4261e+2 1.1147e+2 # -Range: 0-300 Np(OH)4 Np(OH)4 + 4 H+ = Np+4 + 4 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+1 -1.0532e-2 7.1132e+3 3.0398e+1 1.1102e+2 # -Range: 0-300 Np2O5 Np2O5 + 2 H+ = H2O + 2 NpO2+ log_k 9.5 -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 # Enthalpy of formation: -513.232 kcal/mol -analytic 5.9974e+3 1.4553e+0 -1.7396e+5 -2.3595e+3 -2.9689e+3 # -Range: 25-150 NpO2 NpO2 + 4 H+ = Np+4 + 2 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+1 -1.1017e-2 4.4742e+3 2.0421e+1 6.9836e+1 # -Range: 0-300 NpO2(OH)2 NpO2(OH)2 + 2 H+ = NpO2+2 + 2 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+1 -1.5987e-3 3.8301e+3 8.4735e+0 5.9773e+1 # -Range: 0-300 NpO2OH(am) NpO2OH + H+ = H2O + 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+0 6.7122e-3 2.539e+3 -9.704e-1 3.9619e+1 # -Range: 0-300 Okenite CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 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+1 1.5091e-2 1.3023e+4 2.1337e+1 -1.1831e+6 # -Range: 0-300 Orpiment As2S3 + 6 H2O = 2 H2AsO3- + 3 HS- + 5 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+2 -1.4977e-1 -1.5711e+4 1.4448e+2 -2.4505e+2 # -Range: 0-300 Otavite CdCO3 + H+ = Cd+2 + 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 H+ = Sn+2 + Sn+4 + 3 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+1 -5.9171e-2 -1.3469e+4 3.2092e+1 -2.287e+2 # -Range: 0-200 Oxychloride-Mg Mg2Cl(OH)3:4H2O + 3 H+ = Cl- + 2 Mg+2 + 7 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 + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 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+1 -6.8342e-2 4.3465e+4 4.0156e+1 6.7826e+2 # -Range: 0-300 Paragonite NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O log_k 17.522 -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite # Enthalpy of formation: -1416.96 kcal/mol -analytic 3.5507e+1 -1.072e-2 1.3519e+4 -2.2283e+1 -4.5657e+5 # -Range: 0-300 Paralaurionite PbClOH + H+ = Cl- + H2O + Pb+2 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+1 -1.052e-2 -5.3551e+2 6.6175e+0 -9.0896e+0 # -Range: 0-200 Pargasite NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 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+1 -3.7817e-2 5.0493e+4 9.2705e+0 -1.0163e+6 # -Range: 0-300 Parsonsite Pb2UO2(PO4)2:2H2O + 2 H+ = UO2+2 + 2 H2O + 2 HPO4-2 + 2 Pb+2 log_k -27.7911 -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite # Enthalpy of formation: 0 kcal/mol Pb Pb + 2 H+ + 0.5 O2 = H2O + Pb+2 log_k 47.1871 -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb # Enthalpy of formation: 0 kJ/mol -analytic -3.1784e+1 -1.4816e-2 1.4984e+4 1.3383e+1 2.3381e+2 # -Range: 0-300 Pb(H2PO4)2 Pb(H2PO4)2 = Pb+2 + 2 H+ + 2 HPO4-2 log_k -9.84 -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 = Pb+2 + 2 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+0 -1.4164e-2 -3.6236e+3 3.7209e+0 -6.1532e+1 # -Range: 0-200 Pb(N3)2(mono) Pb(N3)2 = Pb+2 + 2 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+1 -1.1168e-2 -7.0041e+3 -1.6812e+1 -1.1896e+2 # -Range: 0-200 Pb(N3)2(orth) Pb(N3)2 = Pb+2 + 2 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+1 -1.1215e-2 -7.1081e+3 -1.6732e+1 -1.2073e+2 # -Range: 0-200 Pb(Thiocyanate)2 Pb(Thiocyanate)2 = Pb+2 + 2 Thiocyanate- log_k -0.091 -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 # Enthalpy of formation: 151.212 kJ/mol -analytic 7.4247e+0 -1.6226e-2 0e+0 0e+0 -2.3938e+5 # -Range: 0-200 Pb2Cl2CO3 Pb2Cl2CO3 + H+ = HCO3- + 2 Cl- + 2 Pb+2 log_k -9.618 -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 # Enthalpy of formation: 0 kcal/mol Pb2Cl5NH4 Pb2Cl5NH4 = H+ + NH3 + 2 Pb+2 + 5 Cl- log_k -19.61 -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 # Enthalpy of formation: -1034.51 kJ/mol -analytic 1.3149e+1 -4.8598e-2 -9.8473e+3 5.9552e+0 -1.6723e+2 # -Range: 0-200 Pb2O(N3)2 Pb2O(N3)2 + 2 H+ = H2O + 2 N3- + 2 Pb+2 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 H+ = SiO2 + 2 H2O + 2 Pb+2 log_k 18.037 -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 # Enthalpy of formation: -1363.55 kJ/mol -analytic 2.7287e+2 6.3875e-2 -3.7001e+3 -1.0568e+2 -6.2927e+1 # -Range: 0-200 Pb3(PO4)2 Pb3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Pb+2 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 H+ = SO4-2 + 2 H2O + 3 Pb+2 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+0 -1.8639e-2 3.0245e+3 4.576e+0 5.1362e+1 # -Range: 0-200 Pb4Cl2(OH)6 Pb4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Pb+2 + 6 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 H+ = H2O + 2 HPO4-2 + 4 Pb+2 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 H+ = SO4-2 + 3 H2O + 4 Pb+2 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+1 -2.1429e-2 6.839e+3 1.2951e+1 1.1614e+2 # -Range: 0-200 PbBr2 PbBr2 = Pb+2 + 2 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+1 -1.6567e-2 -4.2879e+3 -6.8329e+0 -7.2825e+1 # -Range: 0-200 PbBrF PbBrF = Br- + F- + Pb+2 log_k -8.0418 -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF # Enthalpy of formation: 0 kcal/mol PbCO3.PbO PbCO3PbO + 3 H+ = H2O + HCO3- + 2 Pb+2 log_k 9.6711 -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO # Enthalpy of formation: -918.502 kJ/mol -analytic -4.216e+1 -1.4124e-2 3.8661e+3 1.7404e+1 6.5667e+1 # -Range: 0-200 PbF2 PbF2 = Pb+2 + 2 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+2 -7.9552e-2 5.2198e+3 9.2173e+1 8.1516e+1 # -Range: 0-300 PbFCl PbFCl = Cl- + F- + Pb+2 log_k -8.982 -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl # Enthalpy of formation: -534.692 kJ/mol -analytic 6.1688e+0 -2.0732e-2 -3.4666e+3 1.0697e+0 -5.8869e+1 # -Range: 0-200 PbHPO4 PbHPO4 = HPO4-2 + Pb+2 log_k -15.7275 -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 # Enthalpy of formation: 0 kcal/mol PbI2 PbI2 = Pb+2 + 2 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+1 -2.0582e-2 -5.1256e+3 0e+0 0e+0 # -Range: 0-200 PbSO4(NH3)2 PbSO4(NH3)2 = Pb+2 + SO4-2 + 2 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-1 -1.0192e-2 -2.0095e+3 2.9853e+0 -3.4124e+1 # -Range: 0-200 PbSO4(NH3)4 PbSO4(NH3)4 = Pb+2 + SO4-2 + 4 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 -4.108e+1 -7.2307e-3 6.6637e+1 1.7984e+1 1.146e+0 # -Range: 0-200 PbSeO4 PbSeO4 = Pb+2 + SeO4-2 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+1 -1.4192e-2 -3.098e+3 -9.5448e+0 -5.2618e+1 # -Range: 0-200 Pd Pd + 2 H+ + 0.5 O2 = H2O + Pd+2 log_k 12.0688 -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd # Enthalpy of formation: 0 kcal/mol -analytic -6.253e+1 -1.9774e-2 6.7013e+3 2.3441e+1 1.0459e+2 # -Range: 0-300 PdO PdO + 2 H+ = H2O + Pd+2 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+1 -1.9031e-2 3.8537e+3 3.3028e+1 6.0159e+1 # -Range: 0-300 Penroseite NiSe2 + H2O = 0.5 O2 + Ni+2 + 2 H+ + 2 Se-2 log_k -98.8004 -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite # Enthalpy of formation: -26 kcal/mol -analytic -4.7339e+1 -1.2035e-2 -2.3589e+4 1.2624e+1 -3.6808e+2 # -Range: 0-300 Pentahydrite MgSO4:5H2O = Mg+2 + SO4-2 + 5 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 H+ = H2O + Mg+2 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+1 -1.839e-2 1.0414e+4 3.2469e+1 1.6253e+2 # -Range: 0-300 Petalite LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 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+0 2.4316e-2 1.5949e+4 -1.3341e+1 -2.2265e+6 # -Range: 0-300 Phlogopite KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O log_k 37.44 -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite # Enthalpy of formation: -1488.07 kcal/mol -analytic -8.773e+1 -1.7253e-2 2.3748e+4 2.4465e+1 -8.9045e+5 # -Range: 0-300 Phosgenite Pb2(CO3)Cl2 + H+ = HCO3- + 2 Cl- + 2 Pb+2 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+0 -2.9365e-2 -4.6327e+3 4.5068e+0 -7.8671e+1 # -Range: 0-200 Picromerite K2Mg(SO4)2:6H2O = Mg+2 + 2 K+ + 2 SO4-2 + 6 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 H+ = Ca+2 + 2 H2O + 2 HCO3- + 2 Na+ log_k 11.323 -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite # Enthalpy of formation: 0 kcal/mol Plattnerite PbO2 + 4 H+ = Pb+4 + 2 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 H+ = Pb+2 + 2 HPO4-2 + 3 Al+3 + 6 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 H+ + 0.75 O2 = Pm+3 + 1.5 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 H+ = Pm+3 + 3 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 H+ = Pm+3 + 3 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 H+ = 2 Pm+3 + 3 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 H+ = 2 Pm+3 + 3 H2O log_k 48.8 -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 # Enthalpy of formation: 0 kcal/mol PmF3:.5H2O PmF3:.5H2O = 0.5 H2O + Pm+3 + 3 F- log_k -18.1 -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O # Enthalpy of formation: 0 kcal/mol PmPO4:10H2O PmPO4:10H2O + H+ = HPO4-2 + Pm+3 + 10 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 H+ = S2-2 + 2 HS- + 3 Ni+2 log_k -48.9062 -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite # Enthalpy of formation: -78.014 kcal/mol -analytic -1.803e+1 -4.6945e-2 -1.1557e+4 8.8339e+0 -1.9625e+2 # -Range: 0-200 Polyhalite K2MgCa2(SO4)4:2H2O = Mg+2 + 2 Ca+2 + 2 H2O + 2 K+ + 4 SO4-2 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 H+ = Ca+2 + 2 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+1 -1.8373e-2 9.3154e+3 3.2584e+1 1.4538e+2 # -Range: 0-300 Pr Pr + 3 H+ + 0.75 O2 = Pr+3 + 1.5 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+2 -7.5853e-2 7.9974e+4 1.4718e+2 -1.3148e+6 # -Range: 0-300 Pr(OH)3 Pr(OH)3 + 3 H+ = Pr+3 + 3 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 H+ = Pr+3 + 3 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 H+ = 2 Pr+3 + 3 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 H+ = 2 Pr+3 + 3 H2O log_k 61.4 -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 # Enthalpy of formation: 0 kcal/mol PrF3:.5H2O PrF3:.5H2O = 0.5 H2O + Pr+3 + 3 F- log_k -18.7 -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O # Enthalpy of formation: 0 kcal/mol PrPO4:10H2O PrPO4:10H2O + H+ = HPO4-2 + Pr+3 + 10 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 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 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+1 -2.1396e-2 2.0167e+4 6.3554e+0 -7.4967e+5 # -Range: 0-300 Przhevalskite Pb(UO2)2(PO4)2 + 2 H+ = Pb+2 + 2 HPO4-2 + 2 UO2+2 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+1 -4.0756e-2 1.0077e+3 7.4885e+0 1.7122e+1 # -Range: 0-200 Pseudowollastonite CaSiO3 + 2 H+ = Ca+2 + H2O + 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+1 6.3323e-3 5.5723e+3 -1.1822e+1 -3.6038e+5 # -Range: 0-300 Pu Pu + 4 H+ + O2 = Pu+4 + 2 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+2 -3.4314e-2 6.6737e+4 6.3552e+1 -6.4737e+5 # -Range: 0-300 Pu(HPO4)2 Pu(HPO4)2 = Pu+4 + 2 HPO4-2 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+2 -1.3961e-1 7.9105e+3 1.4265e+2 1.2354e+2 # -Range: 0-300 Pu(OH)3 Pu(OH)3 + 3 H+ = Pu+3 + 3 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+1 -8.6952e-3 9.7733e+3 2.1664e+1 1.5252e+2 # -Range: 0-300 Pu(OH)4 Pu(OH)4 + 4 H+ = Pu+4 + 4 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+1 -1.0579e-2 6.5974e+3 3.0415e+1 1.0297e+2 # -Range: 0-300 Pu2O3 Pu2O3 + 6 H+ = 2 Pu+3 + 3 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+1 -1.9784e-2 2.0832e+4 2.9096e+1 3.2509e+2 # -Range: 0-300 PuF3 PuF3 = Pu+3 + 3 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+2 -1.0854e-1 8.7435e+3 1.2279e+2 1.3653e+2 # -Range: 0-300 PuF4 PuF4 = Pu+4 + 4 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+2 -1.45e-1 1.4076e+4 1.6709e+2 2.1977e+2 # -Range: 0-300 PuO2 PuO2 + 4 H+ = Pu+4 + 2 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+1 -1.1841e-2 4.4494e+3 2.1491e+1 6.945e+1 # -Range: 0-300 PuO2(OH)2 PuO2(OH)2 + 2 H+ = PuO2+2 + 2 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+1 -1.6542e-3 2.8262e+3 8.5277e+0 4.4108e+1 # -Range: 0-300 PuO2HPO4 PuO2HPO4 = HPO4-2 + PuO2+2 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+2 -6.6166e-2 3.0557e+3 6.4577e+1 4.7729e+1 # -Range: 0-300 PuO2OH(am) PuO2OH + H+ = H2O + 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+0 6.7573e-3 2.6884e+3 -9.8622e-1 4.1951e+1 # -Range: 0-300 Pyrite FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 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+2 -8.7948e-2 -6.2911e+2 9.9248e+1 -9.7454e+0 # -Range: 0-300 Pyrolusite MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 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+2 -4.1665e-2 -1.896e+3 4.7094e+1 -2.9551e+1 # -Range: 0-300 Pyromorphite Pb5(PO4)3Cl + 3 H+ = Cl- + 3 HPO4-2 + 5 Pb+2 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 H+ = H2O + 3 HPO4-2 + 5 Pb+2 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 H+ = 2 Al+3 + 4 H2O + 4 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+1 1.2707e-2 1.6417e+4 -1.9596e+1 -1.8791e+6 # -Range: 0-300 Pyrrhotite FeS + H+ = Fe+2 + 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+2 -5.2258e-2 3.9711e+3 6.3195e+1 6.2012e+1 # -Range: 0-300 Quartz SiO2 = 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-2 1.0612e-2 3.4651e+3 -4.3551e+0 -7.2138e+5 # -Range: 0-300 Ra Ra + 2 H+ + 0.5 O2 = H2O + Ra+2 log_k 141.3711 -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra # Enthalpy of formation: 0 kJ/mol -analytic 4.9867e+1 5.9412e-3 4.0293e+4 -1.8356e+1 6.8421e+2 # -Range: 0-200 Ra(NO3)2 Ra(NO3)2 = Ra+2 + 2 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+1 -9.5263e-3 -3.9389e+3 -3.3143e+0 -6.6896e+1 # -Range: 0-200 RaCl2:2H2O RaCl2:2H2O = Ra+2 + 2 Cl- + 2 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+1 -1.8918e-2 -1.5713e+3 1.4213e+1 -2.6673e+1 # -Range: 0-200 RaSO4 RaSO4 = Ra+2 + SO4-2 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+1 -1.1376e-2 -5.1347e+3 -1.5306e+1 -8.7211e+1 # -Range: 0-200 Rankinite Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 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+1 -1.6592e-2 2.4832e+4 3.2541e+1 -9.463e+5 # -Range: 0-300 Rb Rb + H+ + 0.25 O2 = 0.5 H2O + 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+1 -8.7978e-3 2.0934e+4 1.0011e+1 3.2667e+2 # -Range: 0-300 Rb2UO4 Rb2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 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+1 3.1862e-3 1.0973e+4 1.3925e+1 1.8636e+2 # -Range: 0-200 Re Re + 1.75 O2 + 0.5 H2O = H+ + 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+1 -2.9877e-2 2.991e+4 0e+0 0e+0 # -Range: 0-300 Realgar AsS + 2 H2O = 0.5 S2O4-2 + AsH3 + 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 + H+ = HCO3- + Mn+2 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+2 -4.9344e-2 5.0937e+3 6.4402e+1 7.9531e+1 # -Range: 0-300 Rhodonite MnSiO3 + 2 H+ = H2O + Mn+2 + 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+1 4.9941e-3 4.5816e+3 -9.8212e+0 -3.0658e+5 # -Range: 0-300 Ripidolite-14A Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 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+2 -6.1934e-2 3.2458e+4 6.229e+1 5.0653e+2 # -Range: 0-300 Ripidolite-7A Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 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+2 -6.3779e-2 3.3634e+4 6.7057e+1 5.2489e+2 # -Range: 0-300 Romarchite SnO + 2 H+ = H2O + Sn+2 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+1 -1.5821e-2 2.2786e+3 2.49e+1 3.5574e+1 # -Range: 0-300 Ru Ru + 2 H+ + 0.5 O2 = H2O + Ru+2 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 H+ = Ru+3 + 4 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 = Ru+3 + 3 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 = Ru+3 + 3 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 = Ru+3 + 3 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 H+ = Ru(OH)2+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 H+ = Ru(OH)2+2 + 2 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 = 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 H2O = Ru(OH)2+2 + 2 H+ + 2 Se-2 log_k -113.7236 -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 # Enthalpy of formation: -146.274 kJ/mol Rutherfordine UO2CO3 + H+ = HCO3- + UO2+2 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+1 -3.1434e-2 2.6675e+3 3.4161e+1 4.165e+1 # -Range: 0-300 Rutile TiO2 + 2 H2O = 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 + H2O = 0.5 O2 + H+ + HS- log_k -45.098 -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S # Enthalpy of formation: 0 kJ/mol -analytic -8.8928e+1 -2.8454e-2 -1.1516e+4 3.6747e+1 -1.7966e+2 # -Range: 0-300 Safflorite CoAs2 + 2 H2O + H+ + 0.5 O2 = AsH3 + Co+2 + 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 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 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+1 -4.4391e-2 3.9168e+3 1.6428e+1 6.6533e+1 # -Range: 0-200 Sanbornite BaSi2O5 + 2 H+ = Ba+2 + H2O + 2 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+1 1.2999e-2 1.233e+4 2.1053e+0 -1.3913e+6 # -Range: 0-300 Sanidine_high KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 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+0 1.4495e-2 1.2856e+4 -9.8978e+0 -1.6572e+6 # -Range: 0-300 Saponite-Ca Ca.165Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O log_k 26.29 -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca # Enthalpy of formation: -1436.51 kcal/mol -analytic -4.6904e+1 6.2555e-3 2.2572e+4 5.3198e+0 -1.5725e+6 # -Range: 0-300 Saponite-Cs Cs.33Si3.67Al.33Mg3O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Cs+ + 3 Mg+2 + 3.67 SiO2 + 4.66 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+1 -3.6418e-5 2.3346e+4 1.7578e+1 -1.6319e+6 # -Range: 0-300 Saponite-H H.33Mg3Al.33Si3.67O10(OH)2 + 6.99 H+ = 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 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+1 8.9566e-3 2.2165e+4 2.3941e+0 -1.5933e+6 # -Range: 0-300 Saponite-K K.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 3 Mg+2 + 3.67 SiO2 + 4.66 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+1 1.8392e-2 1.7918e+4 -2.2874e+1 -1.3542e+6 # -Range: 0-300 Saponite-Mg Mg3.165Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 3.165 Mg+2 + 3.67 SiO2 + 4.66 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+0 1.432e-2 1.9418e+4 -1.5259e+1 -1.3716e+6 # -Range: 0-300 Saponite-Na Na.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 3 Mg+2 + 3.67 SiO2 + 4.66 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+1 4.7327e-3 2.3586e+4 1.2868e+1 -1.6493e+6 # -Range: 0-300 Sb Sb + 1.5 H2O + 0.75 O2 = 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 = 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 H2O = 2 Sb(OH)3 log_k -8.96 -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 # Enthalpy of formation: 0 kcal/mol -analytic 2.3982e+0 -7.6326e-5 -3.3787e+3 0e+0 0e+0 # -Range: 0-300 Sb2O4 Sb2O4 + 3 H2O = 0.5 O2 + 2 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 H2O = O2 + 2 Sb(OH)3 log_k -46.932 -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 # Enthalpy of formation: -971.96 kJ/mol Sb4O6(cubic) Sb4O6 + 6 H2O = 4 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 H2O = 4 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 H2O = Sb(OH)3 + 3 Br- + 3 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 H2O = Sb(OH)3 + 3 Cl- + 3 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 H+ + 0.75 O2 = Sc+3 + 1.5 H2O log_k 167.27 -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc # Enthalpy of formation: 0 kJ/mol -analytic -6.6922e+1 -2.915e-2 5.4559e+4 2.4189e+1 8.5137e+2 # -Range: 0-300 Scacchite MnCl2 = Mn+2 + 2 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+2 -8.2437e-2 9.0088e+3 9.6128e+1 1.4064e+2 # -Range: 0-300 Schoepite UO3:2H2O + 2 H+ = UO2+2 + 3 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+1 1.0884e-2 2.5412e+3 -8.3167e+0 3.9649e+1 # -Range: 0-300 Schoepite-dehy(.393) UO3:.393H2O + 2 H+ = UO2+2 + 1.393 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+1 -3.0358e-3 5.7044e+3 1.8179e+1 9.6887e+1 # -Range: 0-200 Schoepite-dehy(.648) UO3:.648H2O + 2 H+ = UO2+2 + 1.648 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 -6.301e+1 -3.0276e-3 5.8033e+3 2.0471e+1 9.8569e+1 # -Range: 0-200 Schoepite-dehy(.85) UO3:.85H2O + 2 H+ = UO2+2 + 1.85 H2O log_k 5.097 -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) # Enthalpy of formation: -1491.4 kJ/mol -analytic -6.7912e+1 -3.042e-3 5.569e+3 2.2323e+1 9.4593e+1 # -Range: 0-200 Schoepite-dehy(.9) UO3:.9H2O + 2 H+ = UO2+2 + 1.9 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+1 -2.0144e-3 3.291e+3 4.2751e+0 5.1358e+1 # -Range: 0-300 Schoepite-dehy(1.0) UO3:H2O + 2 H+ = UO2+2 + 2 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 -7.208e+1 -3.0503e-3 5.8024e+3 2.3695e+1 9.8557e+1 # -Range: 0-200 Scolecite CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 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+1 -3.1485e-3 1.0574e+4 -2.5663e+1 -5.2769e+5 # -Range: 0-300 Se Se + H2O + O2 = SeO3-2 + 2 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+1 -6.5681e-2 1.0736e+4 4.2358e+1 1.6755e+2 # -Range: 0-300 Se2O5 Se2O5 + 2 H2O = SeO3-2 + SeO4-2 + 4 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+2 -2.4491e-2 -5.6147e+2 -3.696e+1 -9.5719e+0 # -Range: 0-200 SeCl4 SeCl4 + 3 H2O = SeO3-2 + 4 Cl- + 6 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+2 -1.8323e-1 1.3074e+4 1.7267e+2 2.0413e+2 # -Range: 0-300 SeO3 SeO3 + H2O = SeO4-2 + 2 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+2 -6.4398e-2 9.5505e+3 5.9941e+1 1.4907e+2 # -Range: 0-300 Sellaite MgF2 = Mg+2 + 2 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+2 -8.5487e-2 6.8237e+3 1.0595e+2 1.0656e+2 # -Range: 0-300 Sepiolite Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O log_k 30.4439 -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite # Enthalpy of formation: -2418 kcal/mol -analytic 1.869e+1 4.7544e-2 2.6765e+4 -2.5301e+1 -2.6498e+6 # -Range: 0-300 Shcherbinaite V2O5 + 2 H+ = H2O + 2 VO2+ log_k -1.452 -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite # Enthalpy of formation: -1550.6 kJ/mol -analytic -1.4791e+2 -2.2464e-2 6.6865e+3 5.2832e+1 1.0438e+2 # -Range: 0-300 Si Si + O2 = 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+2 -7.6302e-2 8.3516e+4 2.0045e+2 -2.8494e+6 # -Range: 0-300 SiO2(am) SiO2 = 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+0 7.0767e-3 2.3634e+3 -3.4449e+0 -4.8591e+5 # -Range: 0-300 Siderite FeCO3 + H+ = Fe+2 + HCO3- log_k -0.192 -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite # Enthalpy of formation: -179.173 kcal/mol -analytic -1.599e+2 -4.9361e-2 5.4947e+3 6.3032e+1 8.5787e+1 # -Range: 0-300 Sillimanite Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O log_k 16.308 -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite # Enthalpy of formation: -615.099 kcal/mol -analytic -7.161e+1 -3.2196e-2 1.2493e+4 2.2449e+1 1.9496e+2 # -Range: 0-300 Sklodowskite Mg(H3O)2(UO2)2(SiO4)2:4H2O + 6 H+ = Mg+2 + 2 SiO2 + 2 UO2+2 + 10 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 H+ + 0.5 O2 = H2O + Sm+2 log_k 133.1614 -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm # Enthalpy of formation: 0 kJ/mol -analytic -7.1599e+1 -2.0083e-2 4.2693e+4 2.7291e+1 6.6621e+2 # -Range: 0-300 Sm(OH)3 Sm(OH)3 + 3 H+ = Sm+3 + 3 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 H+ = Sm+3 + 3 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 H+ = 2 Sm+3 + 3 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 Sm+3 + 3 SO4-2 log_k -9.8 -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 # Enthalpy of formation: 0 kcal/mol Sm2O3 Sm2O3 + 6 H+ = 2 Sm+3 + 3 H2O log_k 42.9 -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 # Enthalpy of formation: 0 kcal/mol SmF3:.5H2O SmF3:.5H2O = 0.5 H2O + Sm+3 + 3 F- log_k -17.5 -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O # Enthalpy of formation: 0 kcal/mol SmPO4:10H2O SmPO4:10H2O + H+ = HPO4-2 + Sm+3 + 10 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 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O log_k 17.42 -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg # Enthalpy of formation: -1351.39 kcal/mol -analytic -9.6102e+0 1.2551e-3 1.8157e+4 -7.9862e+0 -1.3005e+6 # -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 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 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+1 6.9848e-3 1.8359e+4 -6.8896e+0 -1.6637e+6 # -Range: 0-300 Smithsonite ZnCO3 + H+ = HCO3- + Zn+2 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+2 -5.0231e-2 5.5925e+3 6.5139e+1 8.7314e+1 # -Range: 0-300 Sn Sn + 2 H+ + 0.5 O2 = H2O + Sn+2 log_k 47.8615 -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn # Enthalpy of formation: 0 kcal/mol -analytic -1.3075e+2 -3.3807e-2 1.9548e+4 5.0382e+1 -1.3868e+5 # -Range: 0-300 Sn(OH)2 Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O log_k 1.84 -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 # Enthalpy of formation: -560.774 kJ/mol -analytic -6.1677e+1 -5.3258e-3 3.3656e+3 2.1748e+1 5.7174e+1 # -Range: 0-200 Sn(SO4)2 Sn(SO4)2 = Sn+4 + 2 SO4-2 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+1 -5.1758e-2 3.7671e+3 4.1861e-1 6.3965e+1 # -Range: 0-200 Sn3S4 Sn3S4 + 4 H+ = Sn+4 + 2 Sn+2 + 4 HS- log_k -61.979 -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 # Enthalpy of formation: -88.5 kcal/mol -analytic -8.1325e+1 -7.4589e-2 -1.7953e+4 4.1138e+1 -3.0484e+2 # -Range: 0-200 SnBr2 SnBr2 = Sn+2 + 2 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+1 -1.735e-2 -2.6653e+3 -5.14e+0 -4.5269e+1 # -Range: 0-200 SnBr4 SnBr4 = Sn+4 + 4 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+1 -5.5193e-2 -8.1888e+1 5.7935e+0 -1.394e+0 # -Range: 0-200 SnCl2 SnCl2 = Sn+2 + 2 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+0 -2.1475e-2 -1.1676e+3 1.0749e+0 -1.9829e+1 # -Range: 0-200 SnSO4 SnSO4 = SO4-2 + Sn+2 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+1 -1.4238e-2 -7.5915e+3 -9.8122e+0 -1.2892e+2 # -Range: 0-200 SnSe SnSe = Se-2 + Sn+2 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+0 9.5462e-4 -8.0009e+3 -4.2997e+0 -1.3587e+2 # -Range: 0-200 SnSe2 SnSe2 = Sn+4 + 2 Se-2 log_k -66.657 -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 # Enthalpy of formation: -29.8 kcal/mol -analytic -3.6819e+1 -2.0966e-2 -1.5197e+4 1.107e+1 -2.5806e+2 # -Range: 0-200 Soddyite (UO2)2SiO4:2H2O + 4 H+ = SiO2 + 2 UO2+2 + 4 H2O log_k 0.392 -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite # Enthalpy of formation: 0 kcal/mol Sphaerocobaltite CoCO3 + H+ = Co+2 + 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+2 -4.8957e-2 5.3158e+3 6.2075e+1 8.2995e+1 # -Range: 0-300 Sphalerite ZnS + H+ = HS- + Zn+2 log_k -11.44 -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite # Enthalpy of formation: -49 kcal/mol -analytic -1.5497e+2 -4.8953e-2 1.785e+3 6.1472e+1 2.7899e+1 # -Range: 0-300 Spinel Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 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+2 -8.3595e-2 2.9251e+4 1.226e+2 4.5654e+2 # -Range: 0-300 Spinel-Co Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 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+2 -8.0782e-2 1.4635e+4 1.1755e+2 2.2846e+2 # -Range: 0-300 Spodumene LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 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+0 2.1191e-3 9.692e+3 -3.0484e+0 -7.8822e+5 # -Range: 0-300 Sr Sr + 2 H+ + 0.5 O2 = H2O + Sr+2 log_k 141.7816 -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr # Enthalpy of formation: 0 kJ/mol -analytic -1.6271e+2 -3.1212e-2 5.152e+4 5.9178e+1 -4.839e+5 # -Range: 0-300 Sr(NO3)2 Sr(NO3)2 = Sr+2 + 2 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+0 -1.2487e-2 -1.4872e+3 2.8124e+0 -2.5256e+1 # -Range: 0-200 Sr(NO3)2:4H2O Sr(NO3)2:4H2O = Sr+2 + 2 NO3- + 4 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+1 -9.1155e-3 1.0856e+3 3.4061e+1 1.8464e+1 # -Range: 0-200 Sr(OH)2 Sr(OH)2 + 2 H+ = Sr+2 + 2 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+1 -2.9123e-3 1.0175e+4 1.8643e+1 1.728e+2 # -Range: 0-200 Sr2SiO4 Sr2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Sr+2 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+1 2.0204e-3 1.2729e+4 -1.1584e+1 -1.948e+5 # -Range: 0-300 Sr3(AsO4)2 Sr3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Sr+2 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+1 -2.9367e-2 9.5849e+3 3.3126e+1 1.6279e+2 # -Range: 0-200 SrBr2 SrBr2 = Sr+2 + 2 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+2 -7.2423e-2 7.6861e+3 7.8401e+1 1.1999e+2 # -Range: 0-300 SrBr2:6H2O SrBr2:6H2O = Sr+2 + 2 Br- + 6 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 -2.247e+2 -6.792e-2 4.9432e+3 9.3758e+1 7.72e+1 # -Range: 0-300 SrBr2:H2O SrBr2:H2O = H2O + Sr+2 + 2 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+2 -7.1402e-2 6.6358e+3 8.0673e+1 1.036e+2 # -Range: 0-300 SrCl2 SrCl2 = Sr+2 + 2 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+2 -7.6193e-2 7.0396e+3 8.405e+1 1.0991e+2 # -Range: 0-300 SrCl2:2H2O SrCl2:2H2O = Sr+2 + 2 Cl- + 2 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+2 -7.4349e-2 5.94e+3 8.933e+1 9.2752e+1 # -Range: 0-300 SrCl2:6H2O SrCl2:6H2O = Sr+2 + 2 Cl- + 6 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+2 -1.826e-2 3.7077e+3 5.1224e+1 6.3008e+1 # -Range: 0-200 SrCl2:H2O SrCl2:H2O = H2O + Sr+2 + 2 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+2 -7.7851e-2 6.5957e+3 9.0555e+1 1.0298e+2 # -Range: 0-300 SrCrO4 SrCrO4 = CrO4-2 + Sr+2 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+1 -1.5589e-2 -2.1393e+3 -6.2628e+0 -3.6337e+1 # -Range: 0-200 SrF2 SrF2 = Sr+2 + 2 F- log_k -8.54 -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 # Enthalpy of formation: 0 kcal/mol SrHPO4 SrHPO4 = HPO4-2 + Sr+2 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+0 -1.8533e-2 -8.2021e+2 -1.3667e+0 -1.393e+1 # -Range: 0-200 SrI2 SrI2 = Sr+2 + 2 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+2 -7.2083e-2 9.0759e+3 7.7577e+1 1.4167e+2 # -Range: 0-300 SrO SrO + 2 H+ = H2O + Sr+2 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+1 -1.424e-2 1.4417e+4 2.2725e+1 2.2499e+2 # -Range: 0-300 SrS SrS + H+ = HS- + Sr+2 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+2 -4.4837e-2 7.8429e+3 5.3442e+1 1.2242e+2 # -Range: 0-300 SrSeO4 SrSeO4 = SeO4-2 + Sr+2 log_k -4.4 -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 # Enthalpy of formation: 0 kcal/mol SrSiO3 SrSiO3 + 2 H+ = H2O + SiO2 + Sr+2 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+1 6.0821e-3 5.9982e+3 -1.0213e+1 -3.9529e+5 # -Range: 0-300 SrUO4(alpha) SrUO4 + 4 H+ = Sr+2 + UO2+2 + 2 H2O log_k 19.165 -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) # Enthalpy of formation: -1989.6 kJ/mol -analytic -7.4169e+1 -1.6686e-2 9.8721e+3 2.6345e+1 1.5407e+2 # -Range: 0-300 SrZrO3 SrZrO3 + 4 H+ = H2O + Sr+2 + Zr(OH)2+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+1 -9.5738e-3 -3.5254e+4 1.9459e+1 -5.9865e+2 # -Range: 0-200 Starkeyite MgSO4:4H2O = Mg+2 + SO4-2 + 4 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 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS- log_k -53.11 -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite # Enthalpy of formation: 0 kcal/mol -analytic 2.5223e+1 -5.9186e-2 -2.086e+4 3.6892e+0 -3.2551e+2 # -Range: 0-300 Stilbite Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 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+1 3.0987e-2 2.8013e+4 -1.5802e+1 -3.4491e+6 # -Range: 0-300 Stilleite ZnSe = Se-2 + Zn+2 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+1 -1.7004e-2 -2.4498e+3 2.0712e+1 -3.8209e+1 # -Range: 0-300 Strengite FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 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+2 -9.4014e-2 7.6862e+3 1.0846e+2 1.2002e+2 # -Range: 0-300 Strontianite SrCO3 + H+ = HCO3- + Sr+2 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+2 -4.4884e-2 3.5729e+3 5.5296e+1 5.5791e+1 # -Range: 0-300 Sylvite KCl = Cl- + 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+1 -3.3074e-2 8.2819e+2 3.6014e+1 1.2947e+1 # -Range: 0-300 Syngenite K2Ca(SO4)2:H2O = Ca+2 + H2O + 2 K+ + 2 SO4-2 log_k -7.6001 -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite # Enthalpy of formation: 0 kcal/mol Tachyhydrite Mg2CaCl6:12H2O = Ca+2 + 2 Mg+2 + 6 Cl- + 12 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 H+ = 3 Mg+2 + 4 H2O + 4 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+1 2.4724e-2 1.981e+4 -1.7568e+1 -1.8241e+6 # -Range: 0-300 Tarapacaite K2CrO4 = CrO4-2 + 2 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+1 -1.0863e-2 -2.7589e+3 -6.4154e+0 -4.6859e+1 # -Range: 0-200 Tb Tb + 3 H+ + 0.75 O2 = Tb+3 + 1.5 H2O log_k 181.417 -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb # Enthalpy of formation: 0 kJ/mol -analytic -5.2354e+1 -2.692e-2 5.8391e+4 1.8555e+1 9.1115e+2 # -Range: 0-300 Tb(OH)3 Tb(OH)3 + 3 H+ = Tb+3 + 3 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 H+ = Tb+3 + 3 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 H+ = 2 Tb+3 + 3 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 H+ = 2 Tb+3 + 3 H2O log_k 47.1 -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 # Enthalpy of formation: 0 kcal/mol TbF3:.5H2O TbF3:.5H2O = 0.5 H2O + Tb+3 + 3 F- log_k -16.7 -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O # Enthalpy of formation: 0 kcal/mol TbPO4:10H2O TbPO4:10H2O + H+ = HPO4-2 + Tb+3 + 10 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 + 1.75 O2 + 0.5 H2O = H+ + TcO4- log_k 93.5811 -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc # Enthalpy of formation: 0 kJ/mol -analytic 2.267e+1 -1.205e-2 3.0174e+4 -8.4053e+0 -5.2577e+5 # -Range: 0-300 Tc(OH)2 Tc(OH)2 + 3 H+ + 0.25 O2 = Tc+3 + 2.5 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 H+ = Tc+3 + 3 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 + H2O = 2 H+ + 2 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+1 1.5366e-2 -1.1919e+3 -3.0317e+1 -2.0271e+1 # -Range: 0-200 Tc2S7 Tc2S7 + 8 H2O = 2 TcO4- + 7 HS- + 9 H+ log_k -230.241 -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 # Enthalpy of formation: -615 kJ/mol -analytic 2.456e+2 -4.3355e-2 -8.4192e+4 -7.2967e+1 -1.4298e+3 # -Range: 0-200 Tc3O4 Tc3O4 + 9 H+ + 0.25 O2 = 3 Tc+3 + 4.5 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 H+ = 2 Tc+3 + 2 TcO+2 + 5 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 H+ = TcO+2 + 3 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 + H2O = TcO4-2 + 2 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 H+ + 0.5 O2 = Tc+3 + 2 H2O log_k 24.9009 -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH # Enthalpy of formation: 0 kcal/mol TcS2 TcS2 + H2O = TcO+2 + 2 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 H2O = TcO4-2 + 3 HS- + 5 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 H+ = Cu+2 + H2O log_k 7.656 -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite # Enthalpy of formation: -37.2 kcal/mol -analytic -8.9899e+1 -1.8886e-2 6.0346e+3 3.3517e+1 9.4191e+1 # -Range: 0-300 Tephroite Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 log_k 23.0781 -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite # Enthalpy of formation: -1730.47 kJ/mol -analytic -3.244e+1 -1.1023e-2 8.891e+3 1.1691e+1 1.3875e+2 # -Range: 0-300 Th Th + 4 H+ + O2 = Th+4 + 2 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+1 -1.1963e-2 6.887e+4 4.2068e+0 1.0747e+3 # -Range: 0-300 Th(NO3)4:5H2O Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 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 -1.248e+2 -2.0405e-2 5.1601e+3 4.6613e+1 8.7669e+1 # -Range: 0-200 Th(OH)4 Th(OH)4 + 4 H+ = Th+4 + 4 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+2 -9.2493e-3 1.2345e+4 4.499e+1 2.0968e+2 # -Range: 0-200 Th(SO4)2 Th(SO4)2 = Th+4 + 2 SO4-2 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+0 -3.5442e-2 0e+0 0e+0 -1.154e+5 # -Range: 0-200 Th2S3 Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- log_k 95.229 -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 # Enthalpy of formation: -1082.89 kJ/mol -analytic -3.2969e+2 -1.109e-1 4.6877e+4 1.2152e+2 7.3157e+2 # -Range: 0-300 Th2Se3 Th2Se3 + 2 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 Se-2 log_k 59.1655 -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 # Enthalpy of formation: -224 kcal/mol -analytic -1.0083e+1 6.024e-3 3.4039e+4 -1.8884e+1 5.7804e+2 # -Range: 0-200 Th7S12 Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- log_k 204.074 -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 # Enthalpy of formation: -4136.58 kJ/mol -analytic -2.1309e+2 -1.4149e-1 9.855e+4 5.2042e+1 1.6736e+3 # -Range: 0-200 ThBr4 ThBr4 = Th+4 + 4 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+1 -3.3109e-2 1.0988e+4 -9.2209e+0 1.8657e+2 # -Range: 0-200 ThCl4 ThCl4 = Th+4 + 4 Cl- log_k 23.8491 -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 # Enthalpy of formation: -283.519 kcal/mol -analytic -5.934e+0 -4.164e-2 9.8623e+3 3.6804e+0 1.6748e+2 # -Range: 0-200 ThF4 ThF4 = Th+4 + 4 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+2 -1.4222e-1 9.4201e+3 1.6446e+2 1.4712e+2 # -Range: 0-300 ThF4:2.5H2O ThF4:2.5H2O = Th+4 + 2.5 H2O + 4 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+2 -4.5422e-2 -2.5781e+2 3.8547e+1 -4.3396e+0 # -Range: 0-200 ThI4 ThI4 = Th+4 + 4 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+0 -4.0379e-2 1.4193e+4 3.3137e+0 2.4102e+2 # -Range: 0-200 ThS ThS + 3 H+ + 0.5 O2 = H2O + HS- + Th+4 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+1 -1.2372e-2 3.3883e+4 0e+0 0e+0 # -Range: 0-200 ThS2 ThS2 + 2 H+ = Th+4 + 2 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+1 -2.3714e-2 8.4673e+3 1.097e+1 1.438e+2 # -Range: 0-200 Thenardite Na2SO4 = SO4-2 + 2 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+2 -7.1613e-2 5.1083e+3 8.7244e+1 7.9773e+1 # -Range: 0-300 Thermonatrite Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ log_k 10.9623 -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite # Enthalpy of formation: -1428.78 kJ/mol -analytic -1.403e+2 -3.5263e-2 5.784e+3 5.7528e+1 9.0295e+1 # -Range: 0-300 Thorianite ThO2 + 4 H+ = Th+4 + 2 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+1 -2.4645e-3 4.311e+3 -1.6605e-2 2.1598e+5 # -Range: 0-300 Ti Ti + 2 H2O + O2 = 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 H2O + 0.5 O2 = 2 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 H2O + 0.5 O2 = 3 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 H2O + 2.5 O2 = Ti(OH)4 + 2 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 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Br- + 3 H+ log_k 47.719 -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 # Enthalpy of formation: -548.378 kJ/mol TiBr4 TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 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 H2O + 2 O2 = H+ + HCO3- + 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 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 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 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 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 H2O = Ti(OH)4 + 4 F- + 4 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 H2O = Ti(OH)4 + 4 H+ + 4 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 + 3.5 H2O + 0.25 O2 = NH3 + 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 H2O + 0.5 O2 = 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 = Hg+2 + Se-2 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+1 -1.3891e-2 -1.3223e+4 1.9351e+1 -2.0632e+2 # -Range: 0-300 Titanite CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + 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 + H+ + 0.25 O2 = 0.5 H2O + 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+1 -7.8341e-3 9.4594e+3 1.4896e+1 -1.7904e+5 # -Range: 0-300 Tm Tm + 3 H+ + 0.75 O2 = Tm+3 + 1.5 H2O log_k 181.7102 -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm # Enthalpy of formation: 0 kJ/mol -analytic -6.744e+1 -2.8476e-2 5.9332e+4 2.3715e+1 -5.9611e+3 # -Range: 0-300 Tm(OH)3 Tm(OH)3 + 3 H+ = Tm+3 + 3 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 H+ = Tm+3 + 3 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 H+ = 2 Tm+3 + 3 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 H+ = 2 Tm+3 + 3 H2O log_k 44.7 -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 # Enthalpy of formation: 0 kcal/mol TmF3:.5H2O TmF3:.5H2O = 0.5 H2O + Tm+3 + 3 F- log_k -16.2 -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O # Enthalpy of formation: 0 kcal/mol TmPO4:10H2O TmPO4:10H2O + H+ = HPO4-2 + Tm+3 + 10 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 H+ = 5 Ca+2 + 6 SiO2 + 10.5 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+1 3.915e-2 2.9429e+4 -3.9191e+1 -2.4122e+6 # -Range: 0-300 Tobermorite-14A Ca5Si6H21O27.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 15.5 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+2 5.2472e-3 3.9698e+4 6.7797e+1 -2.7532e+6 # -Range: 0-300 Tobermorite-9A Ca5Si6H6O20 + 10 H+ = 5 Ca+2 + 6 SiO2 + 8 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+1 1.1722e-2 3.8954e+4 1.2268e+1 -2.8681e+6 # -Range: 0-300 Todorokite Mn7O12:3H2O + 16 H+ = MnO4-2 + 6 Mn+3 + 11 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 H+ = Cu+2 + 2 HPO4-2 + 2 UO2+2 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+1 -4.5878e-2 3.5071e+3 1.9682e+1 5.9579e+1 # -Range: 0-200 Tremolite Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 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+1 4.6337e-2 3.9465e+4 -5.4414e+1 -3.1913e+6 # -Range: 0-300 Trevorite NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 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+2 -2.9429e-2 1.4518e+4 4.5698e+1 2.4658e+2 # -Range: 0-200 Tridymite SiO2 = 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+2 6.9315e-2 -1.1358e+4 -1.2219e+2 -1.9299e+2 # -Range: 0-200 Troilite FeS + H+ = Fe+2 + 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+2 -5.317e-2 4.0461e+3 6.462e+1 6.3183e+1 # -Range: 0-300 Trona-K K2NaH(CO3)2:2H2O + H+ = Na+ + 2 H2O + 2 HCO3- + 2 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 H+ = Cu+2 + HPO4-2 + 2 Pb+2 + 6 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 = Ca+2 + 2 UO2+2 + 2 VO4-3 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 H+ + 1.5 O2 = H2O + UO2+2 log_k 212.78 -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U # Enthalpy of formation: 0 kJ/mol -analytic -2.4912e+2 -4.7104e-2 8.1115e+4 8.7008e+1 -1.0158e+6 # -Range: 0-300 U(CO3)2 U(CO3)2 + 2 H+ = U+4 + 2 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+1 -2.5086e-2 1.0177e+4 2.7002e+1 1.7285e+2 # -Range: 0-200 U(HPO4)2:4H2O U(HPO4)2:4H2O = U+4 + 2 HPO4-2 + 4 H2O log_k -32.865 -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O # Enthalpy of formation: -4334.82 kJ/mol -analytic -3.8694e+2 -1.3874e-1 6.4882e+3 1.5099e+2 1.0136e+2 # -Range: 0-300 U(OH)2SO4 U(OH)2SO4 + 2 H+ = SO4-2 + U+4 + 2 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 = U+4 + 2 SO3-2 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+1 -2.9981e-2 -7.0503e+3 -2.5175e+1 -1.1974e+2 # -Range: 0-200 U(SO4)2 U(SO4)2 = U+4 + 2 SO4-2 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+1 -2.8662e-2 7.1066e+2 -1.519e+1 1.2057e+1 # -Range: 0-200 U(SO4)2:4H2O U(SO4)2:4H2O = U+4 + 2 SO4-2 + 4 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+1 -2.9094e-2 3.8763e+3 2.1692e+1 6.5849e+1 # -Range: 0-200 U(SO4)2:8H2O U(SO4)2:8H2O = U+4 + 2 SO4-2 + 8 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+2 -2.9548e-2 6.7423e+3 5.8614e+1 1.1455e+2 # -Range: 0-200 U2C3 U2C3 + 4.5 O2 + 3 H+ = 2 U+3 + 3 HCO3- log_k 455.3078 -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 # Enthalpy of formation: -183.3 kJ/mol -analytic -3.834e+2 -1.5374e-1 1.5922e+5 1.4643e+2 -1.0584e+6 # -Range: 0-300 U2F9 U2F9 + 2 H2O = U+4 + UO2+ + 4 H+ + 9 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+2 -3.0477e-1 2.0493e+4 3.469e+2 3.2003e+2 # -Range: 0-300 U2O2Cl5 U2O2Cl5 = U+4 + UO2+ + 5 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+2 -1.6239e-1 2.1694e+4 1.7551e+2 3.3865e+2 # -Range: 0-300 U2O3F6 U2O3F6 + H2O = 2 H+ + 2 UO2+2 + 6 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+1 -5.9519e-2 5.7857e+3 1.1372e+1 9.826e+1 # -Range: 0-200 U2S3 U2S3 + 3 H+ = 2 U+3 + 3 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+2 -1.0983e-1 1.3647e+4 1.2059e+2 2.1304e+2 # -Range: 0-300 U2Se3 U2Se3 + 4.5 O2 = 2 U+3 + 3 SeO3-2 log_k 248.0372 -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 # Enthalpy of formation: -711 kJ/mol -analytic 4.9999e+2 -1.6488e-2 6.4991e+4 -1.8795e+2 1.1035e+3 # -Range: 0-200 U3As4 U3As4 + 5.25 O2 + 5 H+ + 1.5 H2O = 3 U+3 + 4 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+2 -2.5804e-1 1.9974e+5 3.3331e+2 -2.4911e+6 # -Range: 0-300 U3O5F8 U3O5F8 + H2O = 2 H+ + 3 UO2+2 + 8 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+2 -2.7294e-1 2.918e+4 3.0599e+2 4.5556e+2 # -Range: 0-300 U3P4 U3P4 + 7.25 O2 + 1.5 H2O + H+ = 3 U+3 + 4 HPO4-2 log_k 827.5586 -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 # Enthalpy of formation: -843 kJ/mol -analytic -2.7243e+3 -6.2927e-1 4.013e+5 1.0021e+3 -7.672e+6 # -Range: 0-300 U3S5 U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- log_k -0.368 -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 # Enthalpy of formation: -1431 kJ/mol -analytic -1.1011e+2 -6.7959e-2 1.0369e+4 3.8481e+1 1.7611e+2 # -Range: 0-200 U3Sb4 U3Sb4 + 9 H+ + 5.25 O2 + 1.5 H2O = 3 U+3 + 4 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 + 6.25 O2 + H+ = 0.5 H2O + 3 U+3 + 4 SeO3-2 log_k 375.2823 -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 # Enthalpy of formation: -983 kJ/mol -analytic 6.7219e+2 -2.2708e-2 1.0025e+5 -2.5317e+2 1.7021e+3 # -Range: 0-200 U3Se5 U3Se5 + 7.25 O2 + 0.5 H2O = H+ + 3 U+3 + 5 SeO3-2 log_k 376.5747 -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 # Enthalpy of formation: -1130 kJ/mol -analytic 8.3306e+2 -2.6526e-2 9.5737e+4 -3.1109e+2 1.6255e+3 # -Range: 0-200 U4F17 U4F17 + 2 H2O = UO2+ + 3 U+4 + 4 H+ + 17 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+3 -5.9186e-1 4.0017e+4 6.8046e+2 6.2494e+2 # -Range: 0-300 U5O12Cl U5O12Cl + 4 H+ = Cl- + 2 H2O + 5 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+1 2.918e-2 4.6804e+3 1.2371e+1 7.9503e+1 # -Range: 0-200 UAs UAs + 2 H+ + 1.5 O2 = H2AsO3- + U+3 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+1 -4.2992e-2 4.848e+4 1.9964e+1 7.565e+2 # -Range: 0-300 UAs2 UAs2 + 2.25 O2 + 1.5 H2O + H+ = U+3 + 2 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+1 -7.5252e-2 6.1445e+4 3.7485e+1 9.5881e+2 # -Range: 0-300 UBr2Cl UBr2Cl = Cl- + U+3 + 2 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+0 -3.2187e-2 5.2314e+3 2.7418e+0 8.8836e+1 # -Range: 0-200 UBr2Cl2 UBr2Cl2 = U+4 + 2 Br- + 2 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+0 -3.8781e-2 1.0125e+4 0e+0 0e+0 # -Range: 0-200 UBr3 UBr3 = U+3 + 3 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+2 -9.8651e-2 1.2538e+4 1.0151e+2 1.9572e+2 # -Range: 0-300 UBr3Cl UBr3Cl = Cl- + U+4 + 3 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+1 -3.7109e-2 1.0473e+4 -2.4905e+0 1.7784e+2 # -Range: 0-200 UBr4 UBr4 = U+4 + 4 Br- log_k 31.2904 -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 # Enthalpy of formation: -802.1 kJ/mol -analytic -3.38e+2 -1.294e-1 2.0674e+4 1.3678e+2 3.227e+2 # -Range: 0-300 UBr5 UBr5 + 2 H2O = UO2+ + 4 H+ + 5 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+2 -1.4356e-1 1.8709e+4 1.4117e+2 2.9204e+2 # -Range: 0-300 UBrCl2 UBrCl2 = Br- + U+3 + 2 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+0 -3.4256e-2 4.6251e+3 5.8875e+0 7.8542e+1 # -Range: 0-200 UBrCl3 UBrCl3 = Br- + U+4 + 3 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+0 -4.1166e-2 9.6664e+3 3.6579e+0 1.6415e+2 # -Range: 0-200 UC UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 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+1 -4.46e-2 6.1417e+4 1.9566e+1 9.5836e+2 # -Range: 0-300 UC1.94(alpha) UC1.94 + 2.69 O2 + 1.06 H+ + 0.44 H2O = U+3 + 1.94 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+2 -1.461e-1 1.0917e+5 2.1638e+2 -1.6852e+6 # -Range: 0-300 UCl2F2 UCl2F2 = U+4 + 2 Cl- + 2 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+2 -1.3879e-1 1.471e+4 1.5562e+2 2.2965e+2 # -Range: 0-300 UCl2I2 UCl2I2 = U+4 + 2 Cl- + 2 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+1 -4.3178e-2 1.1219e+4 7.4562e+0 1.9052e+2 # -Range: 0-200 UCl3 UCl3 = U+3 + 3 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+2 -1.0241e-1 1.1629e+4 1.0846e+2 1.8155e+2 # -Range: 0-300 UCl3F UCl3F = F- + U+4 + 3 Cl- log_k 10.32 -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F # Enthalpy of formation: -1243 kJ/mol -analytic -3.7971e+2 -1.3681e-1 1.7127e+4 1.5086e+2 2.6736e+2 # -Range: 0-300 UCl3I UCl3I = I- + U+4 + 3 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+1 -4.3214e-2 1.0167e+4 7.1426e+0 1.7265e+2 # -Range: 0-200 UCl4 UCl4 = U+4 + 4 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+2 -1.3618e-1 1.9685e+4 1.4763e+2 3.0727e+2 # -Range: 0-300 UCl5 UCl5 + 2 H2O = UO2+ + 4 H+ + 5 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+2 -1.5133e-1 1.9617e+4 1.5376e+2 3.0622e+2 # -Range: 0-300 UCl6 UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 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+2 -1.9203e-1 2.8029e+4 1.9262e+2 4.375e+2 # -Range: 0-300 UClF3 UClF3 = Cl- + U+4 + 3 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+2 -1.4077e-1 1.2237e+4 1.6036e+2 1.9107e+2 # -Range: 0-300 UClI3 UClI3 = Cl- + U+4 + 3 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+1 -4.3208e-2 1.2045e+4 7.8829e+0 2.0455e+2 # -Range: 0-200 UF3 UF3 = U+3 + 3 F- log_k -19.4125 -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 # Enthalpy of formation: -1501.4 kJ/mol -analytic -3.153e+2 -1.0945e-1 6.1335e+3 1.2443e+2 9.5799e+1 # -Range: 0-300 UF4 UF4 = U+4 + 4 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+2 -1.4147e-1 9.6621e+3 1.6352e+2 1.5089e+2 # -Range: 0-300 UF4:2.5H2O UF4:2.5H2O = U+4 + 2.5 H2O + 4 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+2 -1.4305e-1 8.2922e+3 1.7118e+2 1.2952e+2 # -Range: 0-300 UF5(alpha) UF5 + 2 H2O = UO2+ + 4 H+ + 5 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+2 -1.6121e-1 1.1997e+4 1.803e+2 1.8733e+2 # -Range: 0-300 UF5(beta) UF5 + 2 H2O = UO2+ + 4 H+ + 5 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 -4.502e+2 -1.6121e-1 1.1584e+4 1.803e+2 1.8089e+2 # -Range: 0-300 UF6 UF6 + 2 H2O = UO2+2 + 4 H+ + 6 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+2 -2.1223e-1 2.5296e+4 2.344e+2 3.9489e+2 # -Range: 0-300 UH3(beta) UH3 + 3 H+ + 1.5 O2 = U+3 + 3 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 5.287e+1 4.2151e-3 6.0167e+4 -2.2701e+1 1.0217e+3 # -Range: 0-200 UI3 UI3 = U+3 + 3 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+2 -9.9867e-2 1.4579e+4 1.0301e+2 2.2757e+2 # -Range: 0-300 UI4 UI4 = U+4 + 4 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+2 -1.3227e-1 2.232e+4 1.4145e+2 3.4839e+2 # -Range: 0-300 UN UN + 3 H+ = NH3 + U+3 log_k 41.713 -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN # Enthalpy of formation: -290 kJ/mol -analytic -1.6393e+2 -1.1679e-3 2.8845e+3 6.5637e+1 3.0122e+6 # -Range: 0-300 UN1.59(alpha) UN1.59 + 1.885 H2O + H+ + 0.0575 O2 = UO2+ + 1.59 NH3 log_k 38.393 -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) # Enthalpy of formation: -379.2 kJ/mol -analytic 1.8304e+1 1.1109e-2 1.2064e+4 -9.5741e+0 2.0485e+2 # -Range: 0-200 UN1.73(alpha) UN1.73 + 2.095 H2O + H+ = 0.0475 O2 + UO2+ + 1.73 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+1 1.0398e-2 8.9348e+3 -6.3817e+0 1.5172e+2 # -Range: 0-200 UO2(AsO3)2 UO2(AsO3)2 + 2 H2O = UO2+2 + 2 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 -1.605e+2 -6.6472e-2 8.2129e+3 6.4533e+1 1.282e+2 # -Range: 0-300 UO2(IO3)2 UO2(IO3)2 = UO2+2 + 2 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+1 -1.4267e-2 -1.5055e+1 9.7226e+0 -2.464e-1 # -Range: 0-200 UO2(NO3)2 UO2(NO3)2 = UO2+2 + 2 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+1 -1.1261e-2 3.9895e+3 5.7166e+0 6.7751e+1 # -Range: 0-200 UO2(NO3)2:2H2O UO2(NO3)2:2H2O = UO2+2 + 2 H2O + 2 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+2 -5.213e-2 4.3758e+3 5.8868e+1 6.8322e+1 # -Range: 0-300 UO2(NO3)2:3H2O UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 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+2 -5.2234e-2 4.0783e+3 6.3024e+1 6.3682e+1 # -Range: 0-300 UO2(NO3)2:6H2O UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 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+2 -4.3682e-2 2.7842e+3 5.907e+1 4.3486e+1 # -Range: 0-300 UO2(NO3)2:H2O UO2(NO3)2:H2O = H2O + UO2+2 + 2 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+1 -1.1342e-2 3.7548e+3 1.4899e+1 6.3776e+1 # -Range: 0-200 UO2(OH)2(beta) UO2(OH)2 + 2 H+ = UO2+2 + 2 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+1 -1.6806e-3 3.4226e+3 4.626e+0 5.3412e+1 # -Range: 0-300 UO2(PO3)2 UO2(PO3)2 + 2 H2O = UO2+2 + 2 H+ + 2 HPO4-2 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+2 -1.3747e-1 8.0652e+3 1.3237e+2 1.2595e+2 # -Range: 0-300 UO2(am) UO2 + 4 H+ = U+4 + 2 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 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 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+2 -4.1793e-2 7.3391e+3 7.0213e+1 1.1457e+2 # -Range: 0-300 UO2.25(beta) UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 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+1 -2.4013e-3 2.9632e+3 9.1625e+0 4.6249e+1 # -Range: 0-300 UO2.3333(beta) # UO2.3333 +8.0000 H+ = + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O (UO2.3333)2 + 8 H+ = 0.3333 O2 + 2 U+4 + 4 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 -7.479e+0 -6.8382e-4 -2.7277e+3 -7.2107e+0 6.1873e+5 # -Range: 0-300 UO2.6667 # UO2.6667 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O (UO2.6667)2 + 8 H+ = 0.6667 O2 + 2 U+4 + 4 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+2 2.0118e-2 -1.4968e+4 -5.3552e+1 1.0813e+6 # -Range: 0-300 UO2Br2 UO2Br2 = UO2+2 + 2 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+2 -6.2715e-2 9.02e+3 6.2108e+1 1.4079e+2 # -Range: 0-300 UO2Br2:3H2O UO2Br2:3H2O = UO2+2 + 2 Br- + 3 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+1 -1.6834e-2 5.1409e+3 2.6546e+1 8.7324e+1 # -Range: 0-200 UO2Br2:H2O UO2Br2:H2O = H2O + UO2+2 + 2 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+1 -1.6603e-2 4.3544e+3 8.0748e+0 7.395e+1 # -Range: 0-200 UO2BrOH:2H2O UO2BrOH:2H2O + H+ = Br- + UO2+2 + 3 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+1 -1.0024e-2 5.0411e+3 2.9781e+1 8.5633e+1 # -Range: 0-200 UO2CO3 UO2CO3 + H+ = HCO3- + UO2+2 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+1 -1.1541e-2 1.9475e+3 1.5215e+1 3.3086e+1 # -Range: 0-200 UO2Cl UO2Cl = Cl- + 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+1 -2.594e-2 2.5753e+3 2.9038e+1 4.0207e+1 # -Range: 0-300 UO2Cl2 UO2Cl2 = UO2+2 + 2 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+2 -6.6249e-2 8.692e+3 6.8055e+1 1.3568e+2 # -Range: 0-300 UO2Cl2:3H2O UO2Cl2:3H2O = UO2+2 + 2 Cl- + 3 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+1 -2.0867e-2 4.7594e+3 3.2654e+1 8.085e+1 # -Range: 0-200 UO2Cl2:H2O UO2Cl2:H2O = H2O + UO2+2 + 2 Cl- log_k 8.288 -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O # Enthalpy of formation: -1559.8 kJ/mol -analytic -3.4458e+1 -2.063e-2 4.1231e+3 1.417e+1 7.0029e+1 # -Range: 0-200 UO2ClOH:2H2O UO2ClOH:2H2O + H+ = Cl- + UO2+2 + 3 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+1 -1.2041e-2 4.9131e+3 3.2835e+1 8.3462e+1 # -Range: 0-200 UO2F2 UO2F2 = UO2+2 + 2 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+2 -7.1028e-2 5.9356e+3 7.9627e+1 9.2679e+1 # -Range: 0-300 UO2F2:3H2O UO2F2:3H2O = UO2+2 + 2 F- + 3 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+2 -2.1223e-2 3.4855e+3 3.642e+1 5.9224e+1 # -Range: 0-200 UO2FOH UO2FOH + H+ = F- + H2O + UO2+2 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+1 -1.1984e-2 3.2086e+3 1.6244e+1 5.4503e+1 # -Range: 0-200 UO2FOH:2H2O UO2FOH:2H2O + H+ = F- + UO2+2 + 3 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+2 -1.2203e-2 4.5446e+3 3.469e+1 7.7208e+1 # -Range: 0-200 UO2FOH:H2O UO2FOH:H2O + H+ = F- + UO2+2 + 2 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+1 -1.2086e-2 3.8625e+3 2.5456e+1 6.5615e+1 # -Range: 0-200 UO2HPO4 UO2HPO4 = HPO4-2 + UO2+2 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 = HPO4-2 + UO2+2 + 4 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+2 -1.9418e-2 2.7547e+3 4.0963e+1 4.6818e+1 # -Range: 0-200 UO2SO3 UO2SO3 = SO3-2 + UO2+2 log_k -15.9812 -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 # Enthalpy of formation: -1661 kJ/mol -analytic 2.5751e+1 -1.3871e-2 -3.0305e+3 -1.109e+1 -5.147e+1 # -Range: 0-200 UO2SO4 UO2SO4 = SO4-2 + UO2+2 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+2 -6.531e-2 6.7411e+3 6.2867e+1 1.0523e+2 # -Range: 0-300 UO2SO4:2.5H2O UO2SO4:2.5H2O = SO4-2 + UO2+2 + 2.5 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+1 -1.3445e-2 2.8658e+3 1.6894e+1 4.8683e+1 # -Range: 0-200 UO2SO4:3.5H2O UO2SO4:3.5H2O = SO4-2 + UO2+2 + 3.5 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 -7.418e+1 -1.3565e-2 3.5963e+3 2.6136e+1 6.1096e+1 # -Range: 0-200 UO2SO4:3H2O UO2SO4:3H2O = SO4-2 + UO2+2 + 3 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+1 -1.0321e-2 3.0505e+3 1.6799e+1 5.1818e+1 # -Range: 0-200 UO2SO4:H2O UO2SO4:H2O = H2O + SO4-2 + UO2+2 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+2 -6.9827e-2 5.5636e+3 7.4717e+1 8.687e+1 # -Range: 0-300 UO3(alpha) UO3 + 2 H+ = H2O + UO2+2 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+1 -1.9063e-3 4.7742e+3 2.9478e+0 7.4501e+1 # -Range: 0-300 UO3(beta) UO3 + 2 H+ = H2O + UO2+2 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+1 -1.78e-3 4.5621e+3 2.3593e+0 7.1191e+1 # -Range: 0-300 UO3(gamma) UO3 + 2 H+ = H2O + UO2+2 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+1 -2.356e-3 4.3124e+3 2.2305e+0 6.7294e+1 # -Range: 0-300 UO3:.9H2O(alpha) UO3:.9H2O + 2 H+ = UO2+2 + 1.9 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+1 -3.0624e-3 5.5984e+3 2.2809e+1 9.5092e+1 # -Range: 0-200 UO3:2H2O UO3:2H2O + 2 H+ = UO2+2 + 3 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 -5.953e+1 -9.8107e-3 4.4975e+3 2.1098e+1 7.0196e+1 # -Range: 0-300 UOBr2 UOBr2 + 2 H+ = H2O + U+4 + 2 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+2 -7.05e-2 1.1746e+4 7.9629e+1 1.8334e+2 # -Range: 0-300 UOBr3 UOBr3 + H2O = UO2+ + 2 H+ + 3 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+2 -8.4632e-2 1.1381e+4 8.5102e+1 1.7765e+2 # -Range: 0-300 UOCl UOCl + 2 H+ = Cl- + H2O + U+3 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+2 -4.0791e-2 8.0834e+3 4.66e+1 1.2617e+2 # -Range: 0-300 UOCl2 UOCl2 + 2 H+ = H2O + U+4 + 2 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+2 -7.3329e-2 1.1858e+4 8.425e+1 1.8509e+2 # -Range: 0-300 UOCl3 UOCl3 + H2O = UO2+ + 2 H+ + 3 Cl- log_k 12.637 -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 # Enthalpy of formation: -1140 kJ/mol -analytic -2.1934e+2 -8.8639e-2 9.3198e+3 9.1775e+1 1.4549e+2 # -Range: 0-300 UOF2 UOF2 + 2 H+ = H2O + U+4 + 2 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+1 -2.6188e-2 2.5576e+3 2.0428e+1 4.3454e+1 # -Range: 0-200 UOF2:H2O UOF2:H2O + 2 H+ = U+4 + 2 F- + 2 H2O log_k -18.7019 -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O # Enthalpy of formation: -1802 kJ/mol -analytic -9.501e+1 -2.6355e-2 3.1474e+3 2.9746e+1 5.348e+1 # -Range: 0-200 UOF4 UOF4 + H2O = UO2+2 + 2 H+ + 4 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+0 -3.8581e-2 4.6903e+3 2.5464e+0 7.9649e+1 # -Range: 0-200 UOFOH UOFOH + 3 H+ = F- + U+4 + 2 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+1 -1.7293e-2 5.815e+3 2.794e+1 9.8779e+1 # -Range: 0-200 UOFOH:.5H2O UOFOH:.5H2O + H+ + 0.5 O2 = F- + UO2+2 + 1.5 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+1 -7.718e-3 1.0019e+4 1.7305e+0 1.7014e+2 # -Range: 0-200 UP UP + 2 O2 + H+ = HPO4-2 + U+3 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+2 -9.0873e-2 8.3804e+4 8.1649e+1 -5.4044e+5 # -Range: 0-300 UP2 UP2 + 3.25 O2 + 1.5 H2O = H+ + U+3 + 2 HPO4-2 log_k 360.5796 -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 # Enthalpy of formation: -304 kJ/mol -analytic -2.4721e+2 -1.5005e-1 1.2243e+5 9.9521e+1 -3.9706e+5 # -Range: 0-300 UP2O7 UP2O7 + H2O = U+4 + 2 HPO4-2 log_k -32.9922 -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 # Enthalpy of formation: -2852 kJ/mol -analytic -3.591e+2 -1.3819e-1 7.6509e+3 1.3804e+2 1.1949e+2 # -Range: 0-300 UP2O7:20H2O UP2O7:20H2O = U+4 + 2 HPO4-2 + 19 H2O log_k -28.63 -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O # Enthalpy of formation: 0 kcal/mol UPO5 UPO5 + H2O = H+ + HPO4-2 + 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+2 -6.0911e-2 7.3255e+2 6.0317e+1 1.1476e+1 # -Range: 0-300 US US + 2 H+ + 0.25 O2 = 0.5 H2O + HS- + U+3 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+2 -4.0538e-2 1.8749e+4 4.2147e+1 2.9259e+2 # -Range: 0-300 US1.9 US1.9 + 1.9 H+ = 0.2 U+3 + 0.8 U+4 + 1.9 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+2 -6.839e-2 8.8888e+3 7.8243e+1 1.3876e+2 # -Range: 0-300 US2 US2 + 2 H+ = U+4 + 2 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+2 -7.1522e-2 9.7782e+3 8.2586e+1 1.5264e+2 # -Range: 0-300 US3 US3 + 2 H2O = H+ + UO2+2 + 3 HS- log_k -16.637 -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 # Enthalpy of formation: -539.6 kJ/mol -analytic -2.3635e+2 -9.5877e-2 1.917e+3 9.7726e+1 2.9982e+1 # -Range: 0-300 USb USb + 3 H+ + 1.5 O2 = Sb(OH)3 + U+3 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 H+ + 2.25 O2 + 1.5 H2O = U+3 + 2 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 USe + 1.75 O2 + H+ = 0.5 H2O + SeO3-2 + U+3 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+2 -7.6251e-2 4.323e+4 4.5189e+1 6.746e+2 # -Range: 0-300 USe2(alpha) USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2 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+2 -1.4191e-1 4.6114e+4 8.7906e+1 7.1963e+2 # -Range: 0-300 USe2(beta) USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2 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+2 -1.4147e-1 4.6082e+4 8.7349e+1 7.1913e+2 # -Range: 0-300 USe3 USe3 + 3.75 O2 + 1.5 H2O = U+3 + 3 H+ + 3 SeO3-2 log_k 147.2214 -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 # Enthalpy of formation: -452 kJ/mol -analytic 4.9201e+2 -1.372e-2 3.2168e+4 -1.8131e+2 5.4609e+2 # -Range: 0-200 Umangite Cu3Se2 = Cu+2 + 2 Cu+ + 2 Se-2 log_k -93.8412 -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite # Enthalpy of formation: -25 kcal/mol -analytic -7.2308e+1 -2.2566e-3 -2.0738e+4 1.9677e+1 -3.5214e+2 # -Range: 0-200 Uraninite UO2 + 4 H+ = U+4 + 2 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+1 -1.0558e-2 5.9677e+3 2.1853e+1 9.3142e+1 # -Range: 0-300 Uranocircite Ba(UO2)2(PO4)2 + 2 H+ = Ba+2 + 2 HPO4-2 + 2 UO2+2 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+1 -4.3076e-2 1.2427e+3 1.0384e+1 2.1115e+1 # -Range: 0-200 Uranophane Ca(UO2)2(SiO3)2(OH)2 + 6 H+ = Ca+2 + 2 SiO2 + 2 UO2+2 + 4 H2O log_k 17.285 -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane # Enthalpy of formation: 0 kcal/mol V V + 3 H+ + 0.75 O2 = V+3 + 1.5 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+2 -2.1334e-2 4.0364e+4 3.5012e+1 -3.229e+5 # -Range: 0-300 V2O4 V2O4 + 4 H+ = 2 H2O + 2 VO+2 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+2 -3.7423e-2 9.7046e+3 5.3125e+1 1.5147e+2 # -Range: 0-300 V3O5 V3O5 + 8 H+ = VO+2 + 2 V+3 + 4 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+2 -2.1959e-2 1.6814e+4 5.6618e+1 2.8559e+2 # -Range: 0-200 V4O7 V4O7 + 10 H+ = 2 V+3 + 2 VO+2 + 5 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+2 -3.0261e-2 2.1667e+4 7.3214e+1 3.68e+2 # -Range: 0-200 Vaesite NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 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+1 -2.2673e-2 -8.2514e+3 -3.4392e+0 -1.4013e+2 # -Range: 0-200 Vivianite Fe3(PO4)2:8H2O + 2 H+ = 2 HPO4-2 + 3 Fe+2 + 8 H2O log_k -4.7237 -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite # Enthalpy of formation: 0 kcal/mol W W + 1.5 O2 + H2O = WO4-2 + 2 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+2 -6.947e-2 4.0134e+4 4.5993e+1 6.2629e+2 # -Range: 0-300 Wairakite CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 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+1 3.2944e-3 2.2782e+4 -9.0981e+0 -1.6934e+6 # -Range: 0-300 Weeksite K2(UO2)2(Si2O5)3:4H2O + 6 H+ = 2 K+ + 2 UO2+2 + 6 SiO2 + 7 H2O log_k 15.375 -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite # Enthalpy of formation: 0 kcal/mol Whitlockite Ca3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ca+2 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+2 -1.8842e-1 1.7176e+4 2.1406e+2 2.6817e+2 # -Range: 0-300 Wilkmanite Ni3Se4 + H2O = 0.5 O2 + 2 H+ + 3 Ni+2 + 4 Se-2 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+2 -4.9968e-2 -2.8208e+4 6.2863e+1 -1.1322e+5 # -Range: 0-300 Witherite BaCO3 + H+ = Ba+2 + 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+2 -4.4315e-2 2.0227e+3 5.2239e+1 3.16e+1 # -Range: 0-300 Wollastonite CaSiO3 + 2 H+ = Ca+2 + H2O + 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+1 6.7466e-3 5.1749e+3 -1.3209e+1 -3.4579e+5 # -Range: 0-300 Wurtzite ZnS + H+ = HS- + Zn+2 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+2 -4.8874e-2 2.4551e+3 6.1278e+1 3.8355e+1 # -Range: 0-300 Wustite Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + 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+1 -1.8433e-2 7.3823e+3 2.8312e+1 1.1522e+2 # -Range: 0-300 Xonotlite Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O log_k 91.8267 -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite # Enthalpy of formation: -2397.25 kcal/mol -analytic 1.608e+3 3.7309e-1 -2.2548e+4 -6.2716e+2 -3.8346e+2 # -Range: 0-200 Y Y + 3 H+ + 0.75 O2 = Y+3 + 1.5 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+1 -2.8062e-2 5.9667e+4 2.2394e+1 9.3107e+2 # -Range: 0-300 Yb Yb + 2 H+ + 0.5 O2 = H2O + Yb+2 log_k 137.193 -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb # Enthalpy of formation: 0 kJ/mol -analytic -7.4712e+1 -2.0993e-2 4.4129e+4 2.8341e+1 6.8862e+2 # -Range: 0-300 Yb(OH)3 Yb(OH)3 + 3 H+ = Yb+3 + 3 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 H+ = Yb+3 + 3 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 H+ = 2 Yb+3 + 3 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 H+ = 2 Yb+3 + 3 H2O log_k 47.8 -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 # Enthalpy of formation: 0 kcal/mol YbF3:.5H2O YbF3:.5H2O = 0.5 H2O + Yb+3 + 3 F- log_k -16 -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O # Enthalpy of formation: 0 kcal/mol YbPO4:10H2O YbPO4:10H2O + H+ = HPO4-2 + Yb+3 + 10 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 H+ = H2O + Zn+2 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+1 -1.9324e-2 7.1034e+3 3.2256e+1 1.1087e+2 # -Range: 0-300 Zircon ZrSiO4 + 2 H+ = SiO2 + Zr(OH)2+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+0 6.5416e-3 5.0759e+2 -8.4547e+0 -6.6155e+5 # -Range: 0-300 Zn Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 log_k 68.8035 -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn # Enthalpy of formation: 0 kJ/mol -analytic -6.4131e+1 -2.0009e-2 2.3921e+4 2.3702e+1 3.7329e+2 # -Range: 0-300 Zn(BO2)2 Zn(BO2)2 + 2 H+ + 2 H2O = Zn+2 + 2 B(OH)3 log_k 8.313 -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 = Zn+2 + 2 ClO4- + 6 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+2 -9.1383e-3 7.4822e+3 6.6751e+1 1.2712e+2 # -Range: 0-200 Zn(IO3)2 Zn(IO3)2 = Zn+2 + 2 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 = Zn+2 + 2 NO3- + 6 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+2 -1.6875e-2 5.6291e+3 6.5094e+1 9.5649e+1 # -Range: 0-200 Zn(OH)2(beta) Zn(OH)2 + 2 H+ = Zn+2 + 2 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 -7.781e+1 -7.8548e-3 7.1994e+3 2.7455e+1 1.2228e+2 # -Range: 0-200 Zn(OH)2(epsilon) Zn(OH)2 + 2 H+ = Zn+2 + 2 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+1 -7.8767e-3 7.1282e+3 2.7496e+1 1.2107e+2 # -Range: 0-200 Zn(OH)2(gamma) Zn(OH)2 + 2 H+ = Zn+2 + 2 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 H+ = Cl- + 2 Zn+2 + 3 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 H+ = SO4-2 + 2 H2O + 2 Zn+2 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 H+ = SiO2 + 2 H2O + 2 Zn+2 log_k 13.8695 -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 # Enthalpy of formation: -1636.75 kJ/mol -analytic 2.097e+2 5.3663e-2 -1.2724e+2 -8.5445e+1 -2.2336e+0 # -Range: 0-200 Zn2TiO4 Zn2TiO4 + 4 H+ = Ti(OH)4 + 2 Zn+2 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 H+ = 2 H2AsO4- + 3 Zn+2 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 H+ = H2O + 2 SO4-2 + 3 Zn+2 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+1 -4.386e-2 1.1301e+4 1.3709e+1 1.9193e+2 # -Range: 0-200 Zn5(NO3)2(OH)8 Zn5(NO3)2(OH)8 + 8 H+ = 2 NO3- + 5 Zn+2 + 8 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 = Zn+2 + 2 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-2 -2.1477e-2 1.984e+3 2.9302e+0 3.3691e+1 # -Range: 0-200 ZnBr2:2H2O ZnBr2:2H2O = Zn+2 + 2 Br- + 2 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 -4.926e+1 -2.1682e-2 2.4325e+3 2.136e+1 4.1324e+1 # -Range: 0-200 ZnCO3:H2O ZnCO3:H2O + H+ = H2O + HCO3- + Zn+2 log_k 0.1398 -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O # Enthalpy of formation: 0 kcal/mol ZnCl2 ZnCl2 = Zn+2 + 2 Cl- log_k 7.088 -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 # Enthalpy of formation: -415.09 kJ/mol -analytic -1.6157e+1 -2.5405e-2 2.6505e+3 8.8584e+0 4.5015e+1 # -Range: 0-200 ZnCl2(NH3)2 ZnCl2(NH3)2 = Zn+2 + 2 Cl- + 2 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+1 -2.2698e-2 -2.9178e+2 2.4308e+1 -4.9341e+0 # -Range: 0-200 ZnCl2(NH3)4 ZnCl2(NH3)4 = Zn+2 + 2 Cl- + 4 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+1 -1.9793e-2 4.2916e+2 3.9412e+1 7.3223e+0 # -Range: 0-200 ZnCl2(NH3)6 ZnCl2(NH3)6 = Zn+2 + 2 Cl- + 6 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+2 -1.6896e-2 1.5559e+3 5.4524e+1 2.647e+1 # -Range: 0-200 ZnCr2O4 ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 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+2 -1.0217e-2 1.7414e+4 5.1966e+1 2.9577e+2 # -Range: 0-200 ZnF2 ZnF2 = Zn+2 + 2 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+2 -8.4594e-2 9.024e+3 1.0318e+2 1.4089e+2 # -Range: 0-300 ZnI2 ZnI2 = Zn+2 + 2 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+1 -2.5573e-2 2.0796e+3 9.9013e+0 3.532e+1 # -Range: 0-200 ZnSO4 ZnSO4 = SO4-2 + Zn+2 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+0 -1.8046e-2 2.2566e+3 -2.2819e+0 3.8318e+1 # -Range: 0-200 ZnSO4:6H2O ZnSO4:6H2O = SO4-2 + Zn+2 + 6 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+2 -1.8736e-2 5.2179e+3 5.3121e+1 8.8657e+1 # -Range: 0-200 ZnSO4:7H2O ZnSO4:7H2O = SO4-2 + Zn+2 + 7 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+2 -1.8833e-2 5.6484e+3 6.2326e+1 9.5975e+1 # -Range: 0-200 ZnSO4:H2O ZnSO4:H2O = H2O + SO4-2 + Zn+2 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+1 -1.8228e-2 1.5811e+3 7.0677e+0 2.6856e+1 # -Range: 0-200 ZnSeO3:H2O ZnSeO3:H2O = H2O + SeO3-2 + Zn+2 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+1 -1.9929e-2 6.4377e+1 7.0892e+0 1.0996e+0 # -Range: 0-200 Zoisite Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 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+0 -3.5886e-2 1.9902e+4 -6.2443e+0 3.1055e+2 # -Range: 0-300 Zr Zr + 2 H+ + O2 = Zr(OH)2+2 log_k 177.6471 -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr # Enthalpy of formation: 0 kJ/mol -analytic -2.836e+1 -1.5214e-2 5.8045e+4 7.8012e+0 -3.0657e+5 # -Range: 0-300 ZrB2 ZrB2 + 3 H+ + 2 H2O + 0.5 O2 = B(OH)3 + BH4- + Zr+4 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 H+ + 2 O2 = H2O + HCO3- + Zr+4 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 H+ + 0.75 O2 = Cl- + Zr+4 + 1.5 H2O log_k 130.945 -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl # Enthalpy of formation: -303.211 kJ/mol ZrCl2 ZrCl2 + 2 H+ + 0.5 O2 = H2O + Zr+4 + 2 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 + H+ + 0.25 O2 = 0.5 H2O + Zr+4 + 3 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 = Zr+4 + 4 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 = Zr+4 + 4 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 H+ + 1.5 O2 = Zr+4 + 3 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 H+ + 0.25 O2 = 0.5 H2O + NH3 + Zr+4 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 = O_phthalate-2 + 2 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 7.345e+1 1.9477e-2 -3.6511e+3 -3.1035e+1 -6.2027e+1 # -Range: 0-200 Br2(l) Br2 + H2O = 0.5 O2 + 2 Br- + 2 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+2 -5.8039e-2 1.5583e+3 6.6381e+1 2.4362e+1 # -Range: 0-300 Hg(l) Hg + 2 H+ + 0.5 O2 = H2O + Hg+2 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+1 -1.8504e-2 7.3141e+3 2.4888e+1 1.1415e+2 # -Range: 0-300 Ag(g) Ag + H+ + 0.25 O2 = 0.5 H2O + 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+0 1.7178e-3 1.6809e+4 0e+0 0e+0 # -Range: 0-200 Al(g) Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 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+0 -6.9301e-3 6.527e+4 -1.0461e+1 1.1084e+3 # -Range: 0-200 Am(g) Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 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+1 -8.756e-3 6.8166e+4 0e+0 0e+0 # -Range: 0-300 AmF3(g) AmF3 = Am+3 + 3 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+1 -3.644e-2 2.2278e+4 1.3418e+1 3.7833e+2 # -Range: 0-200 Ar(g) Ar = 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+0 7.8991e-3 0e+0 0e+0 1.983e+5 # -Range: 0-300 B(g) B + 1.5 H2O + 0.75 O2 = B(OH)3 log_k 200.843 -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) # Enthalpy of formation: 565 kJ/mol -analytic 1.0834e+2 1.0606e-2 5.815e+4 -4.272e+1 9.8743e+2 # -Range: 0-200 BF3(g) BF3 + 3 H2O = B(OH)3 + 3 F- + 3 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+1 -2.4617e-2 -1.8159e+2 -1.935e+1 -3.1018e+0 # -Range: 0-200 Be(g) Be + 2 H+ + 0.5 O2 = Be+2 + 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 + H2O = 0.5 O2 + 2 Br- + 2 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+0 -1.7609e-2 -1.4941e+3 3.03e+0 -2.537e+1 # -Range: 0-200 C(g) C + H2O + O2 = H+ + 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+2 1.7907e-3 5.2768e+4 -4.0661e+1 8.9605e+2 # -Range: 0-200 Ethylene(g) Ethylene = 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+0 8.4676e-3 0e+0 0e+0 2.3971e+5 # -Range: 0-300 CH4(g) CH4 = 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+1 4.7146e-3 3.7227e+2 6.4264e+0 2.3362e+5 # -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+0 9.2114e-3 0e+0 0e+0 2.0813e+5 # -Range: 0-300 CO2(g) CO2 + H2O = H+ + 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+1 -3.0431e-2 2.0702e+3 3.2427e+1 3.2328e+1 # -Range: 0-300 Ca(g) Ca + 2 H+ + 0.5 O2 = Ca+2 + 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+0 -4.8208e-3 5.1822e+4 0e+0 0e+0 # -Range: 0-200 Cd(g) Cd + 2 H+ + 0.5 O2 = Cd+2 + 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+0 -3.0921e-3 2.4126e+4 0e+0 0e+0 # -Range: 0-200 Cl2(g) Cl2 + H2O = 0.5 O2 + 2 Cl- + 2 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+1 -2.1491e-2 2.0652e+3 8.8629e+0 3.5076e+1 # -Range: 0-200 Cs(g) Cs + H+ + 0.25 O2 = 0.5 H2O + 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+1 9.1952e-3 2.3401e+4 -1.6824e+1 3.9736e+2 # -Range: 0-200 Cu(g) Cu + 2 H+ + 0.5 O2 = Cu+2 + 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+1 -2.7585e-3 2.8541e+4 0e+0 0e+0 # -Range: 0-200 F2(g) F2 + H2O = 0.5 O2 + 2 F- + 2 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+1 -2.1035e-2 1.9974e+4 1.1174e+1 3.392e+2 # -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 -3.105 -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) # Enthalpy of formation: 0 kcal/mol -analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5 # -Range: 0-300 H2O(g) H2O = 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+1 1.0752e-3 2.7519e+3 2.7548e+0 4.2945e+1 # -Range: 0-300 H2S(g) H2S = H+ + 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+1 -3.1576e-2 1.8285e+3 3.744e+1 2.856e+1 # -Range: 0-300 HBr(g) HBr = Br- + 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+0 -6.6641e-3 3.3951e+3 -3.4973e+0 5.7651e+1 # -Range: 0-200 HCl(g) HCl = Cl- + 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-1 -8.6776e-3 3.0668e+3 -4.5105e-1 5.2078e+1 # -Range: 0-200 HF(g) HF = F- + 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+0 -8.844e-3 2.6279e+3 1.418e+0 4.4628e+1 # -Range: 0-200 HI(g) HI = H+ + 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 5.825e-3 -8.7146e-3 3.5728e+3 0e+0 0e+0 # -Range: 0-200 He(g) He = 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+1 4.6358e-3 1.8295e+2 2.807e+0 9.3373e+4 # -Range: 0-300 Hf(g) Hf + 4 H+ + O2 = Hf+4 + 2 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 H+ + 0.5 O2 = H2O + Hg+2 log_k 19.729 -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) # Enthalpy of formation: 61.38 kJ/mol -analytic -1.6232e+1 -3.2863e-3 8.9831e+3 2.7505e+0 1.5255e+2 # -Range: 0-200 I2(g) I2 + H2O = 0.5 O2 + 2 H+ + 2 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+1 -2.189e-2 -6.0267e+3 1.0339e+1 -1.0233e+2 # -Range: 0-200 K(g) K + H+ + 0.25 O2 = 0.5 H2O + 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+1 3.07e-3 2.4729e+4 -5.0763e+0 4.1994e+2 # -Range: 0-200 Kr(g) Kr = 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+1 4.8308e-3 4.2971e+2 5.3591e+0 2.2304e+5 # -Range: 0-300 Li(g) Li + H+ + 0.25 O2 = 0.5 H2O + 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+1 -1.4385e-3 3.0936e+4 6.9899e+0 5.2535e+2 # -Range: 0-200 Mg(g) Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 log_k 142.2494 -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) # Enthalpy of formation: 147.1 kJ/mol -analytic -1.347e+0 -7.7402e-4 4.5992e+4 -4.2207e+0 7.8101e+2 # -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+0 7.9606e-3 0e+0 0e+0 1.8604e+5 # -Range: 0-300 NH3(g) NH3 = 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+1 3.367e-4 2.5113e+3 4.8619e+0 3.9192e+1 # -Range: 0-300 NO(g) NO + 0.5 H2O + 0.25 O2 = H+ + 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+0 -1.2708e-1 -6.0593e+3 2.0504e+1 -9.4551e+1 # -Range: 0-300 NO2(g) NO2 + 0.5 H2O + 0.25 O2 = H+ + 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+1 -2.7511e-1 -1.6783e+4 2.1127e+1 -2.6191e+2 # -Range: 0-300 Na(g) Na + H+ + 0.25 O2 = 0.5 H2O + Na+ log_k 80.864 -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) # Enthalpy of formation: 107.5 kJ/mol -analytic -6.0156e+0 2.4712e-3 2.5682e+4 0e+0 0e+0 # -Range: 0-200 Ne(g) Ne = 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+0 6.3991e-3 0e+0 0e+0 1.1271e+5 # -Range: 0-300 O2(g) O2 = 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+0 7.8981e-3 0e+0 0e+0 2.0027e+5 # -Range: 0-300 Pb(g) Pb + 2 H+ + 0.5 O2 = H2O + Pb+2 log_k 75.609 -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) # Enthalpy of formation: 195.2 kJ/mol -analytic 2.5752e+1 2.1307e-3 2.3397e+4 -1.1825e+1 3.973e+2 # -Range: 0-200 Rb(g) Rb + H+ + 0.25 O2 = 0.5 H2O + 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+1 5.9775e-3 2.372e+4 -1.1189e+1 4.0279e+2 # -Range: 0-200 Rn(g) Rn = 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+1 4.9893e-3 1.4118e+2 8.8798e+0 3.8095e+5 # -Range: 0-300 RuCl3(g) RuCl3 = Ru+3 + 3 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 + H2O = RuO4-2 + 2 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+2 1.7191e-2 6.8526e+2 -4.6922e+1 1.1598e+1 # -Range: 0-200 S2(g) S2 + 2 H2O = 0.5 SO4-2 + 1.5 HS- + 2.5 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+2 -7.7069e-2 4.8816e+3 7.5802e+1 7.6228e+1 # -Range: 0-300 SO2(g) SO2 = SO2 log_k 0.17 -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) # Enthalpy of formation: 0 kcal/mol -analytic -2.0205e+1 2.8861e-3 1.4862e+3 5.2958e+0 1.2721e+5 # -Range: 0-300 Si(g) Si + O2 = 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+2 8.0113e-2 5.4468e+4 -1.6433e+2 9.248e+2 # -Range: 0-200 SiF4(g) SiF4 + 2 H2O = SiO2 + 4 F- + 4 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+2 3.3668e-2 -1.278e+4 -1.341e+2 -2.1714e+2 # -Range: 0-200 Sn(g) Sn + 2 H+ + 0.5 O2 = H2O + Sn+2 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+1 -5.6877e-5 2.9728e+4 -8.1131e+0 5.0482e+2 # -Range: 0-200 Tc2O7(g) Tc2O7 + H2O = 2 H+ + 2 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 7.414e+1 1.5668e-2 5.636e+3 -3.086e+1 9.5682e+1 # -Range: 0-200 Th(g) Th + 4 H+ + O2 = Th+4 + 2 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+1 2.7318e-3 9.8807e+4 -1.7332e+1 1.6779e+3 # -Range: 0-200 Ti(g) Ti + 2 H2O + O2 = Ti(OH)4 log_k 224.351 -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) # Enthalpy of formation: 473 kJ/mol TiBr4(g) TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 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 H2O = Ti(OH)4 + 4 Cl- + 4 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 H2O + 0.5 O2 = 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 H+ + 1.5 O2 = H2O + UO2+2 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+1 -6.3804e-3 9.2048e+4 -1.8614e+1 1.4363e+3 # -Range: 0-300 U2Cl10(g) U2Cl10 + 4 H2O = 2 UO2+ + 8 H+ + 10 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+2 -3.007e-1 4.5824e+4 3.1267e+2 7.1526e+2 # -Range: 0-300 U2Cl8(g) U2Cl8 = 2 U+4 + 8 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+2 -2.6943e-1 5.4358e+4 2.9287e+2 8.4843e+2 # -Range: 0-300 U2F10(g) U2F10 + 4 H2O = 2 UO2+ + 8 H+ + 10 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+2 -3.204e-1 3.1047e+4 3.6143e+2 4.8473e+2 # -Range: 0-300 UBr(g) UBr + O2 = Br- + 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+2 -6.3059e-2 8.7633e+4 1.1032e+2 -1.0104e+6 # -Range: 0-300 UBr2(g) UBr2 + O2 = UO2+2 + 2 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+2 -6.4613e-2 6.4196e+4 4.8209e+1 1.0018e+3 # -Range: 0-300 UBr3(g) UBr3 = U+3 + 3 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+2 -9.7583e-2 3.0225e+4 1.024e+2 4.7171e+2 # -Range: 0-300 UBr4(g) UBr4 = U+4 + 4 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+2 -1.2867e-1 3.0898e+4 1.3781e+2 4.8223e+2 # -Range: 0-300 UBr5(g) UBr5 + 2 H2O = UO2+ + 4 H+ + 5 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+2 -1.4298e-1 2.8151e+4 1.4406e+2 4.3938e+2 # -Range: 0-300 UCl(g) UCl + O2 = Cl- + 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+1 -2.7879e-2 7.08e+4 1.3954e+1 1.1048e+3 # -Range: 0-300 UCl2(g) UCl2 + O2 = UO2+2 + 2 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+2 -6.7829e-2 6.2413e+4 5.31e+1 9.7394e+2 # -Range: 0-300 UCl3(g) UCl3 = U+3 + 3 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+2 -1.0243e-1 2.8859e+4 1.0982e+2 4.504e+2 # -Range: 0-300 UCl4(g) UCl4 = U+4 + 4 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+2 -1.3504e-1 3.0243e+4 1.4746e+2 4.7202e+2 # -Range: 0-300 UCl5(g) UCl5 + 2 H2O = UO2+ + 4 H+ + 5 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+2 -1.5109e-1 2.817e+4 1.5654e+2 4.3968e+2 # -Range: 0-300 UCl6(g) UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 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+2 -1.9133e-1 3.2528e+4 1.9503e+2 5.0771e+2 # -Range: 0-300 UF(g) UF + O2 = F- + 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+1 -3.036e-2 6.7619e+4 2.0095e+1 1.0551e+3 # -Range: 0-300 UF2(g) UF2 + O2 = UO2+2 + 2 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+2 -1.0881e-1 7.6778e+4 1.5835e+2 -8.8536e+5 # -Range: 0-300 UF3(g) UF3 = U+3 + 3 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+2 -1.0866e-1 2.9694e+4 1.2551e+2 4.6344e+2 # -Range: 0-300 UF4(g) UF4 = U+4 + 4 F- log_k 14.598 -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) # Enthalpy of formation: -1601.2 kJ/mol -analytic -4.4692e+2 -1.4314e-1 2.6427e+4 1.6791e+2 4.125e+2 # -Range: 0-300 UF5(g) UF5 + 2 H2O = UO2+ + 4 H+ + 5 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+2 -1.6177e-1 2.0986e+4 1.8345e+2 3.276e+2 # -Range: 0-300 UF6(g) UF6 + 2 H2O = UO2+2 + 4 H+ + 6 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+2 -2.0409e-1 2.768e+4 2.2743e+2 4.3209e+2 # -Range: 0-300 UI(g) UI + O2 = I- + 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+1 -2.6631e-2 7.2899e+4 1.2133e+1 1.1375e+3 # -Range: 0-300 UI2(g) UI2 + O2 = UO2+2 + 2 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+2 -9.5116e-2 7.6218e+4 1.2543e+2 -6.8683e+5 # -Range: 0-300 UI3(g) UI3 = U+3 + 3 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+2 -9.8782e-2 3.1972e+4 1.0456e+2 4.9897e+2 # -Range: 0-300 UI4(g) UI4 = U+4 + 4 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+2 -1.3022e-1 3.3347e+4 1.4051e+2 5.2046e+2 # -Range: 0-300 UO(g) UO + 2 H+ + O2 = H2O + UO2+2 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+2 -3.1985e-2 7.8469e+4 5.8892e+1 -6.8071e+5 # -Range: 0-300 UO2(g) UO2 + 2 H+ + 0.5 O2 = H2O + UO2+2 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+0 -3.5754e-3 4.2074e+4 -3.7117e+0 6.5653e+2 # -Range: 0-300 UO2Cl2(g) UO2Cl2 = UO2+2 + 2 Cl- log_k 47.963 -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) # Enthalpy of formation: -971.6 kJ/mol -analytic -1.8035e+2 -6.5574e-2 2.3064e+4 6.8894e+1 3.5994e+2 # -Range: 0-300 UO2F2(g) UO2F2 = UO2+2 + 2 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+2 -6.9882e-2 2.1774e+4 7.978e+1 3.3983e+2 # -Range: 0-300 UO3(g) UO3 + 2 H+ = H2O + UO2+2 log_k 70.948 -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) # Enthalpy of formation: -799.2 kJ/mol -analytic -3.282e+1 -2.6807e-3 2.6914e+4 5.7767e+0 4.1997e+2 # -Range: 0-300 UOF4(g) UOF4 + H2O = UO2+2 + 2 H+ + 4 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+2 -1.3699e-1 2.4127e+4 1.5359e+2 3.766e+2 # -Range: 0-300 Xe(g) Xe = Xe log_k -2.364 -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) # Enthalpy of formation: 0 kcal/mol -analytic -2.0636e+1 5.1389e-3 2.049e+2 5.1913e+0 2.8556e+5 # -Range: 0-300 Zn(g) Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 log_k 85.414 -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) # Enthalpy of formation: 130.4 kJ/mol -analytic -1.0898e+1 -3.9871e-3 2.9068e+4 0e+0 0e+0 # -Range: 0-200 Zr(g) Zr + 4 H+ + O2 = Zr+4 + 2 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 = Zr+4 + 4 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 Na+ + X- = NaX log_k 0 -llnl_gamma 4 K+ + X- = KX log_k 0.7 -llnl_gamma 3 delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX log_k -0.08 -llnl_gamma 6 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 + 2 X- = CaX2 log_k 0.8 -llnl_gamma 6 delta_h 7.2 # Van Bladel & Gheyl, 1980 Mg+2 + 2 X- = MgX2 log_k 0.6 -llnl_gamma 8 delta_h 7.4 # Laudelout et al., 1968 Sr+2 + 2 X- = SrX2 log_k 0.91 -llnl_gamma 5 delta_h 5.5 # Laudelout et al., 1968 Ba+2 + 2 X- = BaX2 log_k 0.91 -llnl_gamma 5 delta_h 4.5 # Laudelout et al., 1968 Mn+2 + 2 X- = MnX2 log_k 0.52 -llnl_gamma 6 Fe+2 + 2 X- = FeX2 log_k 0.44 -llnl_gamma 6 Cu+2 + 2 X- = CuX2 log_k 0.6 -llnl_gamma 6 Zn+2 + 2 X- = ZnX2 log_k 0.8 -llnl_gamma 6 Cd+2 + 2 X- = CdX2 log_k 0.8 -llnl_gamma 5 Pb+2 + 2 X- = PbX2 log_k 1.05 -llnl_gamma 4.5 Al+3 + 3 X- = AlX3 log_k 0.41 -llnl_gamma 9 AlOH+2 + 2 X- = 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 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 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 + 2 H+ 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 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 + 3 H+ = Hfo_wH2PO4 + H2O log_k 31.29 Hfo_wOH + PO4-3 + 2 H+ = 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 and Warfvinge, 1995, Estimating field weathering rates # using laboratory kinetics: Reviews in mineralogy and geochemistry, # vol. 31, p. 485-541. # # As described in: # Appelo and Postma, 2005, Geochemistry, groundwater # and pollution, 2nd Edition: A.A. Balkema Publishers, # p. 162-163 and 395-399. # # Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.5 mm) # Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L # GFW Kspar 0.278 kg/mol # # Moles of Kspar per liter pore space calculation: # Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space # Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space # Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space # # Specific area calculation: # Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere # Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere # Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere # Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere # Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar # # # Example of KINETICS data block for K-feldspar rate: # KINETICS 1 # K-feldspar # -m0 2.18 # 10% Kspar, 0.1 mm cubes # -m 2.18 # Moles per L pore space # -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate # -time 1.5 year in 40 K-feldspar -start 1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar 3 REM PARM(2) = Adjusts lab rate to field rate 4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) 5 REM K-Feldspar parameters 10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 20 RESTORE 10 30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH 40 DATA 3500, 2000, 2500, 2000 50 RESTORE 40 60 READ e_H, e_H2O, e_OH, e_CO2 70 pk_CO2 = 13 80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ 140 pk_H = pk_H + e_H * dif_temp 150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis 170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- 200 pk_OH = pk_OH + e_OH * dif_temp 210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 260 area = PARM(1) * M0 *(M/M0)^0.67 270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) 280 moles = rate * TIME 290 SAVE moles -end ########### #Albite ########### # # Sverdrup and Warfvinge, 1995, Estimating field weathering rates # using laboratory kinetics: Reviews in mineralogy and geochemistry, # vol. 31, p. 485-541. # # As described in: # Appelo and Postma, 2005, Geochemistry, groundwater # and pollution, 2nd Edition: A.A. Balkema Publishers, # p. 162-163 and 395-399. # # Example of KINETICS data block for Albite rate: # KINETICS 1 # Albite # -m0 0.46 # 2% Albite, 0.1 mm cubes # -m 0.46 # Moles per L pore space # -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate # -time 1.5 year in 40 # # Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.5 mm) # Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L # GFW Albite 0.262 kg/mol # # Moles of Albite per liter pore space calculation: # Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space # Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space # Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space # # Specific area calculation: # Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere # Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere # Moles of Albite in sphere 1.36e-9/0.278 = 5.20e-9 mol Albite/sphere # Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere # Specific area of Albite in sphere 3.14e-8/4.90e-9 = 6.04 m^2/mol Albite Albite -start 1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 2 REM PARM(1) = Specific area of Albite m^2/mol Albite 3 REM PARM(2) = Adjusts lab rate to field rate 4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) 5 REM Albite parameters 10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 20 RESTORE 10 30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH 40 DATA 3500, 2000, 2500, 2000 50 RESTORE 40 60 READ e_H, e_H2O, e_OH, e_CO2 70 pk_CO2 = 13 80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ 140 pk_H = pk_H + e_H * dif_temp 150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis 170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- 200 pk_OH = pk_OH + e_OH * dif_temp 210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 260 area = PARM(1) * M0 *(M/M0)^0.67 270 rate = PARM(2) * area * rate * (1-SR("Albite")) 280 moles = rate * TIME 290 SAVE moles -end ######## #Calcite ######## # Example of KINETICS data block for calcite rate, # in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 # KINETICS 1 # Calcite # -tol 1e-8 # -m0 3.e-3 # -m 3.e-3 # -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor # -time 1 day Calcite -start 1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite 2 REM 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 / TK ) 40 k2 = 10^(2.84 - 2177 /TK ) 50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) 60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) 80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) 120 rate = rate * (1 - 10^(2/3*si_cc)) 130 moles = rate * 0.001 * TIME # convert from mmol to mol 200 SAVE moles -end ####### #Pyrite ####### # # Williamson, M.A. and Rimstidt, J.D., 1994, # Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454, # rate equation is mol m^-2 s^-1. # # Example of KINETICS data block for pyrite rate: # KINETICS 1 # Pyrite # -tol 1e-8 # -m0 5.e-4 # -m 5.e-4 # -parms 0.3 0.67 .5 -0.11 # -time 1 day in 10 Pyrite -start 1 REM Williamson and Rimstidt, 1994 2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) 3 REM PARM(2) = exp for (M/M0) 4 REM PARM(3) = exp for O2 5 REM PARM(4) = exp for H+ 10 REM Dissolution in presence of DO 20 if (M <= 0) THEN GOTO 200 30 if (SI("Pyrite") >= 0) THEN GOTO 200 40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") 50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) 60 moles = 10^(log_area + log_rate) * TIME 200 SAVE moles -end ########## #Organic_C ########## # # Example of KINETICS data block for SOC (sediment organic carbon): # KINETICS 1 # Organic_C # -formula C # -tol 1e-8 # -m 5e-3 # SOC in mol # -time 30 year in 15 Organic_C -start 1 REM Additive Monod kinetics for SOC (sediment organic carbon) 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 k_O2 = 1.57e-9 # 1/sec 60 k_NO3 = 1.67e-11 # 1/sec 70 k_SO4 = 1.e-13 # 1/sec 80 rate = k_O2 * mO2/(2.94e-4 + mO2) 90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) 100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) 110 moles = rate * M * (M/M0) * TIME 200 SAVE moles -end ########### #Pyrolusite ########### # # Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247. # Rate equation given as mol L^-1 s^-1 # # Example of KINETICS data block for Pyrolusite # KINETICS 1-12 # Pyrolusite # -tol 1.e-7 # -m0 0.1 # -m 0.1 # -time 0.5 day in 10 Pyrolusite -start 10 if (M <= 0) THEN GOTO 200 20 sr_pl = SR("Pyrolusite") 30 if (sr_pl > 1) THEN GOTO 100 40 REM sr_pl <= 1, undersaturated 50 Fe_t = TOT("Fe(2)") 60 if Fe_t < 1e-8 then goto 200 70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) 80 GOTO 200 100 REM sr_pl > 1, supersaturated 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL -end END