From 4396def4a316930fcb2ada35897314354f24c1af Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Sun, 7 Feb 2021 12:16:23 -0700 Subject: [PATCH] add databases --- OtherDatabases/CEMDATA18.dat | 1322 + ...base_phreeqc_ThermoddemV1.10_06Jun2017.dat | 12844 ++++++++++ OtherDatabases/THEREDA_2020_PHRQ.dat | 21167 ++++++++++++++++ 3 files changed, 35333 insertions(+) create mode 100644 OtherDatabases/CEMDATA18.dat create mode 100644 OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat create mode 100644 OtherDatabases/THEREDA_2020_PHRQ.dat diff --git a/OtherDatabases/CEMDATA18.dat b/OtherDatabases/CEMDATA18.dat new file mode 100644 index 00000000..80be5ba5 --- /dev/null +++ b/OtherDatabases/CEMDATA18.dat @@ -0,0 +1,1322 @@ +# Cemdata18: A chemical thermodynamic database for hydrated Portland cements and alkali-activated materials +# Authors: Barbara Lothenbach, Dmitrii Kulik, Thomas Matschei, Magdalena Balonis, Luis Baquerizo, Belay Dilnesa, George Dan Miron, Rupert J. Myers +# Published in Cement and Concrete Research, 2018, in press +# +# Based on CEMDATA18 version 01 (09.10.2017) and PSI/Nagra 12/07 GEM format +# +# Exported to PHREEQC format using ThermoMatch (https://bitbucket.org/gems4/thermomatch) reactions generator and export modules +# +# Temperature dependence described by three-term analytical model +# Valid range : 0 - 100°C +# +# +# Phreeqc version date: 08.05.2018 +# +# for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch) + +SOLUTION_MASTER_SPECIES + + +# +# elemen species alk gfw_formula element_gfw atomic number +# + + +Al AlO2- 0.0 AlO2 26.981541 # 13 +C CO3-2 0.0 CO3 12.0108 # 6 +# C(0) SCN- 0.0 SCN # +# C(-1) HCN 0.0 HCN # +C(+4) CO3-2 2.0 CO3 # +C(-4) CH4 0.0 CH4 # +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 # +Ca Ca+2 0.0 Ca 40.077999 # 20 +Cl Cl- 0.0 Cl 35.452999 # 17 +Cl(-1) Cl- 0.0 Cl # +Cl(7) ClO4- 0.0 ClO4 # +Fe FeO2- 0.0 FeO2 55.845001 # 26 +# Fe(2) FeS 0.0 FeS # +Fe(3) FeO2- 0.0 FeO2 # +H H+ 0.0 H 1.00795 # 1 +H(0) H2 0.0 H2 # +H(1) H+ -1.0 H # +K K+ 0.0 K 39.098301 # 19 +Mg Mg+2 0.0 Mg 24.305 # 12 +N NO3- 0.0 NO3 14.0067 # 7 +N(-3) NH4+ 0.0 NH4 # +N(0) N2 0.0 N2 # +# N(-1) HCN 0.0 HCN # +N(+5) NO3- 0.0 NO3 # +Na Na+ 0.0 Na 22.989799 # 11 +O H2O 0.0 O 15.9994 # 8 +O(0) O2 0.0 O2 # +O(-2) H2O 0.0 H2O # +S SO4-2 0.0 S 32.067001 # 16 +S(-2) HS- 1.0 HS # +# S(0) S 0.0 S # +S(2) S2O3-2 0.0 S2O3 # +S(4) SO3-2 0.0 SO3 # +S(6) SO4-2 0.0 SO4 # +Si SiO2 0.0 SiO2 28.085501 # 14 +Sr Sr+2 0.0 Sr 87.620003 # 38 +E e- 0 0.0 0 # + + +SOLUTION_SPECIES + +# PMATCH MASTER SPECIES + + +AlO2- = AlO2- + -gamma 4 0.064 + -log_k 0.0 + +Ca+2 = Ca+2 + -gamma 4.86 0.15 + -log_k 0.0 + +Cl- = Cl- + -gamma 3.71 0.01 + -log_k 0.0 + +CO3-2 = CO3-2 + -gamma 5.4 0.064 + -log_k 0.0 + +e- = e- + -gamma 9 0.064 + -log_k 0.0 + +FeO2- = FeO2- + -gamma 4 0.064 + -log_k 0.0 + +H2O = H2O + -gamma 0.0 0 + -log_k 0.0 + +H+ = H+ + -gamma 9 0.064 + -log_k 0.0 + +K+ = K+ + -gamma 3.71 0.01 + -log_k 0.0 + +Mg+2 = Mg+2 + -gamma 5.46 0.22 + -log_k 0.0 + +Na+ = Na+ + -gamma 4.32 0.06 + -log_k 0.0 + +NO3- = NO3- + -gamma 3 0 + -log_k 0.0 + +SiO2 = SiO2 + -gamma 0.0 0 + -log_k 0.0 + +SO4-2 = SO4-2 + -gamma 5.31 -0.07 + -log_k 0.0 + +Sr+2 = Sr+2 + -gamma 5.48 0.11 + -log_k 0.0 + +# PMATCH SECONDARY MASTER SPECIES + + +H+ + FeO2- = FeO2H + -analytical_expression 29.546087 0 737.003635 -9.286176 0 0 0 + -gamma 0.0 0 + -log_K 9.039877 + +H2O + SiO2 = SiO3-2 + 2H+ + -analytical_expression -10.000668 0 -3917.496558 0 0 0 0 + -gamma 4 0.064 + -log_K -23.139999 + +H2O + SiO2 = HSiO3- + H+ + -analytical_expression 67.706653 0 -4741.842127 -24.899348 0 0 0 + -gamma 4 0.064 + -log_K -9.810017 + +Mg+2 + H2O = Mg(OH)+ + H+ + -analytical_expression -27.037806 0 -2051.344448 9.084125 0 0 0 + -gamma 4 0.064 + -log_K -11.44 + +Mg+2 + H2O + SiO2 = Mg(HSiO3)+ + H+ + -analytical_expression -24.956609 0 -403.475592 7.274665 0 0 0 + -gamma 4 0.064 + -log_K -8.31003 + +NO3- + 8e- + 9H+ = NH3 + 3H2O + -analytical_expression -107.400094 0 42212.00396 30.601079 0 0 0 + -gamma 0.0 0 + -log_K 109.900031 + +Na+ + H2O = NaOH + H+ + -analytical_expression 40.022689 0 -4902.375428 -15.260091 0 0 0 + -gamma 0.0 0 + -log_K -14.179994 + +H2O + K+ = KOH + H+ + -analytical_expression 55.772715 0 -5964.687625 -20.298401 0 0 0 + -gamma 0.0 0 + -log_K -14.45995 + +H2O = OH- + H+ + -analytical_expression 69.848379 0 -6215.240028 -25.461346 0 0 0 + -gamma 10.65 0.064 + -log_K -14.000072 + +CO3-2 + NO3- + SO4-2 + 16e- + 20H+ = SCN- + 10H2O + -analytical_expression -403.337321 0 68953.389243 132.954532 0 0 0 + -gamma 4 0.064 + -log_K 156.933672 + +CO3-2 + NO3- + 10e- + 13H+ = HCN + 6H2O + -analytical_expression -242.754542 0 48438.203406 79.874649 0 0 0 + -gamma 0.0 0 + -log_K 117.350397 + +CO3-2 + Sr+2 = Sr(CO3) + -analytical_expression -62.653523 0 2074.553325 23.642085 0 0 0 + -gamma 0.0 0 + -log_K 2.805165 + +CO3-2 + Sr+2 + H+ = SrHCO3+ + -analytical_expression -179.980045 0 9094.004136 65.062273 0 0 0 + -gamma 4 0.064 + -log_K 11.51358 + +e- + 4H+ + FeO2- = Fe+2 + 2H2O + -analytical_expression -122.476876 0 16777.048756 40.747293 0 0 0 + -gamma 5.08 0.16 + -log_K 34.619927 + +e- + 3H+ + FeO2- = FeOH+ + H2O + -analytical_expression -129.83045 0 14350.241615 43.169306 0 0 0 + -gamma 4 0.064 + -log_K 25.119997 + +NO3- + 8e- + 10H+ = NH4+ + 3H2O + -analytical_expression -103.801782 0 44761.476983 29.424107 0 0 0 + -gamma 2.5 0.064 + -log_K 119.136999 + +SO4-2 + 2e- + 2H+ = SO3-2 + H2O + -analytical_expression -16.749207 0 1175.143358 3.803176 0 0 0 + -gamma 4.5 0 + -log_K -3.396962 + +SO4-2 + Mg+2 = Mg(SO4) + -analytical_expression -65.503097 0 2716.841523 23.747178 0 0 0 + -gamma 0.0 0 + -log_K 2.36999 + +SO4-2 + K+ = KSO4- + -analytical_expression -72.976676 0 3150.048361 25.565951 0 0 0 + -gamma 4 0.064 + -log_K 0.850029 + +SO4-2 + H+ = HSO4- + -analytical_expression -95.450023 0 3428.229466 34.730939 0 0 0 + -gamma 4 0.064 + -log_K 1.987722 + +SO4-2 + Na+ = Na(SO4)- + -analytical_expression -67.94723 0 2908.645146 23.800045 0 0 0 + -gamma 4 0.064 + -log_K 0.700065 + +SO4-2 + Sr+2 = Sr(SO4) + -analytical_expression -65.057619 0 2594.980137 23.699973 0 0 0 + -gamma 0.0 0 + -log_K 2.289927 + +Sr+2 + H2O + SiO2 = SrSiO3 + 2H+ + -analytical_expression -0.03398 0 -5596.700024 0.0146 0 0 0 + -gamma 0.0 0 + -log_K -18.770009 + +Sr+2 + H2O = Sr(OH)+ + H+ + -analytical_expression 24.083524 0 -5334.855026 -7.872656 0 0 0 + -gamma 4 0.064 + -log_K -13.290021 + +SO4-2 + e- + 5H+ + FeO2- = FeHSO4+ + 2H2O + -analytical_expression -340.160684 0 26093.962654 117.331514 0 0 0 + -gamma 4 0.064 + -log_K 37.687879 + +SO4-2 + e- + 4H+ + FeO2- = Fe(SO4) + 2H2O + -analytical_expression -187.703581 0 19421.940132 64.431753 0 0 0 + -gamma 0.0 0 + -log_K 36.869911 + +SO4-2 + 4H+ + FeO2- = Fe(SO4)+ + 2H2O + -analytical_expression -179.460087 0 16269.573383 60.834841 0 0 0 + -gamma 4 0.064 + -log_K 25.639965 + +SO4-2 + 2e- + 3H+ = HSO3- + H2O + -analytical_expression -104.341666 0 4987.683177 36.952237 0 0 0 + -gamma 4 0.064 + -log_K 3.823027 + +SO4-2 + 5H+ + FeO2- = FeHSO4+2 + 2H2O + -analytical_expression -386.282594 0 27250.332754 129.707435 0 0 0 + -gamma 4 0.064 + -log_K 26.067958 + +SO4-2 + 8e- + 9H+ = HS- + 4H2O + -analytical_expression -135.448856 0 18639.971235 43.088749 0 0 0 + -gamma 3.5 0.064 + -log_K 33.690011 + +SO4-2 + AlO2- + 4H+ = Al(SO4)+ + 2H2O + -analytical_expression -92.70801 0 12391.461203 31.492469 0 0 0 + -gamma 4 0.064 + -log_K 26.779235 + +SO4-2 + 8e- + 10H+ = H2S + 4H2O + -analytical_expression -227.994702 0 24084.360505 75.934677 0 0 0 + -gamma 0 0 + -log_K 40.679974 + +CO3-2 + Na+ + H+ = NaHCO3 + -analytical_expression -150.324123 0 7758.548881 54.307766 0 0 0 + -gamma 0.0 0 + -log_K 10.078938 + +CO3-2 + Na+ = NaCO3- + -analytical_expression -72.698173 0 4313.391269 24.046388 0 0 0 + -gamma 4 0.064 + -log_K 1.269963 + +4H+ + FeO2- = Fe+3 + 2H2O + -analytical_expression -117.578761 0 14084.096983 37.156205 0 0 0 + -gamma 9 0 + -log_K 21.599876 + +3H+ + FeO2- = Fe(OH)+2 + H2O + -analytical_expression -100.979091 0 11351.458414 33.266688 0 0 0 + -gamma 4 0.064 + -log_K 19.409983 + +3Cl- + 4H+ + FeO2- = FeCl3 + 2H2O + -analytical_expression -403.034321 0 27439.514698 134.865165 0 0 0 + -gamma 0.0 0 + -log_K 22.729861 + +AlO2- + 2H+ = AlO+ + H2O + -analytical_expression -0.423917 0 3851.729324 -0.084762 0 0 0 + -gamma 4 0.064 + -log_K 12.285123 + +AlO2- + 3H+ = Al(OH)+2 + H2O + -analytical_expression -67.530882 0 9473.0536 21.693818 0 0 0 + -gamma 4 0.064 + -log_K 17.921907 + +AlO2- + H2O + SiO2 = AlSiO5-3 + 2H+ + -analytical_expression -10.000641 0 -3759.481479 0 0 0 0 + -gamma 4 0.064 + -log_K -22.609995 + +AlO2- + 3H+ + SiO2 = AlHSiO3+2 + H2O + -analytical_expression 49.32925 0 3459.291193 -16.35201 0 0 0 + -gamma 4 0.064 + -log_K 20.469103 + +AlO2- + 4H+ = Al+3 + 2H2O + -analytical_expression -32.960146 0 10342.694854 8.547302 0 0 0 + -gamma 6.65 0.19 + -log_K 22.879124 + +2SO4-2 + AlO2- + 4H+ = Al(SO4)2- + 2H2O + -analytical_expression -162.337197 0 15848.175089 55.754663 0 0 0 + -gamma 4 0.064 + -log_K 28.77922 + +2SO4-2 + 8e- + 10H+ = S2O3-2 + 5H2O + -analytical_expression -201.732708 0 22219.585517 66.771654 0 0 0 + -gamma 4 0.064 + -log_K 38.014086 + +2H2O = O2 + 4e- + 4H+ + -analytical_expression -37.318475 0 -27028.699677 16.968388 0 0 0 + -gamma 0.0 0 + -log_K -85.986052 + +2e- + 2H+ = H2 + -analytical_expression -52.093194 0 2359.24879 16.599428 0 0 0 + -gamma 0.0 0 + -log_K -3.105969 + +2H2O + 4SiO2 = Si4O10-4 + 4H+ + -analytical_expression -0.000122 0 -10822.837161 0 0 0 0 + -gamma 4 0.064 + -log_K -36.299995 + +2H+ + FeO2- = FeO+ + H2O + -analytical_expression -39.343808 0 6777.47262 13.151347 0 0 0 + -gamma 4 0.064 + -log_K 15.929981 + +2FeO2- + 6H+ = Fe2(OH)2+4 + 2H2O + -analytical_expression -228.211639 0 25217.742482 74.31241 0 0 0 + -gamma 4 0.064 + -log_K 40.249753 + +FeO2- + 3H+ + SiO2 = FeHSiO3+2 + H2O + -analytical_expression -40.172013 0 9342.250604 12.256824 0 0 0 + -gamma 4 0.064 + -log_K 21.489856 + +3FeO2- + 8H+ = Fe3(OH)4+5 + 2H2O + -analytical_expression -348.553863 0 39126.962643 111.468617 0 0 0 + -gamma 4 0.064 + -log_K 58.499629 + +2SO4-2 + 4H+ + FeO2- = Fe(SO4)2- + 2H2O + -analytical_expression -249.059673 0 19527.889672 85.087253 0 0 0 + -gamma 4 0.064 + -log_K 26.980004 + +SO4-2 + 8e- + 8H+ = S-2 + 4H2O + -analytical_expression -154.448832 0 18639.971266 43.088749 0 0 0 + -gamma 4 0.064 + -log_K 14.690011 + +2NO3- + 10e- + 12H+ = N2 + 6H2O + -analytical_expression -258.961738 0 79047.238923 81.272772 0 0 0 + -gamma 0.0 0 + -log_K 207.26792 + +AlO2- + H+ = AlO2H + -analytical_expression 58.704239 0 -1368.552981 -19.263945 0 0 0 + -gamma 0.0 0 + -log_K 6.446694 + +Ca+2 + H2O = Ca(OH)+ + H+ + -analytical_expression 14.192136 0 -4635.53095 -4.617086 0 0 0 + -gamma 4 0.064.064 + -log_K -12.780039 + +CO3-2 + e- + 4H+ + FeO2- = FeCO3 + 2H2O + -analytical_expression -186.917805 0 19661.212978 64.650733 0 0 0 + -gamma 0.0 0 + -log_K 38.999888 + +CO3-2 + Ca+2 + H+ = Ca(HCO3)+ + -analytical_expression -184.735846 0 9335.338708 66.625146 0 0 0 + -gamma 4 0.064 + -log_K 11.434569 + +CO3-2 + Ca+2 = CaCO3 + -analytical_expression -62.597364 0 2198.635138 23.620516 0 0 0 + -gamma 0.0 0 + -log_K 3.224223 + +CO3-2 + e- + 5H+ + FeO2- = FeHCO3+ + 2H2O + -analytical_expression -308.32264 0 26778.821505 107.279171 0 0 0 + -gamma 4 0.064 + -log_K 46.948848 + +CO3-2 + H+ = HCO3- + -analytical_expression -81.274179 0 4730.952703 30.607236 0 0 0 + -gamma 5.4 0 + -log_K 10.328936 + +CO3-2 + Mg+2 + H+ = Mg(HCO3)+ + -analytical_expression -188.634028 0 9470.015117 68.00288 0 0 0 + -gamma 4 0.064 + -log_K 11.397078 + +CO3-2 + Mg+2 = Mg(CO3) + -analytical_expression -63.463292 0 2552.360636 23.392206 0 0 0 + -gamma 0 0 + -log_K 2.979656 + +CO3-2 + 8e- + 10H+ = CH4 + 3H2O + -analytical_expression -246.104883 0 24658.587079 81.464185 0 0 0 + -gamma 0 0 + -log_K 38.17789 + +CO3-2 + 2H+ = CO2 + H2O + -analytical_expression -200.217775 0 10740.0203 73.098171 0 0 0 + -gamma 0.0 0 + -log_K 16.681026 + +Ca+2 + H2O + SiO2 = CaSiO3 + 2H+ + -analytical_expression -10.000639 0 -2546.007503 0 0 0 0 + -gamma 0 0 + -log_K -18.54 + +Ca+2 + H2O + SiO2 = Ca(HSiO3)+ + H+ + -analytical_expression -20.400451 0 -822.7361 5.880359 0 0 0 + -gamma 4 0.064 + -log_K -8.609958 + +Ca+2 + SO4-2 = CaSO4 + -analytical_expression -64.25357 0 2770.028075 23.141785 0 0 0 + -gamma 0.0 0 + -log_K 2.300088 + +Mg+2 + H2O + SiO2 = MgSiO3 + 2H+ + -analytical_expression 124.447476 0 -10098.720791 -43.652583 0 0 0 + -gamma 0 0 + -log_K -17.440008 + +Cl- + 4H2O = ClO4- + 8e- + 8H+ + -analytical_expression 49.886974 0 -63068.038263 -10.53711 0 0 0 + -gamma 3 0 + -log_K -187.715268 + +Cl- + e- + 4H+ + FeO2- = FeCl+ + 2H2O + -analytical_expression -206.567427 0 20469.070501 69.783235 0 0 0 + -gamma 4 0.064 + -log_K 34.759905 + +Cl- + 4H+ + FeO2- = FeCl+2 + 2H2O + -analytical_expression -190.269722 0 17206.948818 62.898167 0 0 0 + -gamma 4 0.064 + -log_K 23.079893 + +2Cl- + 4H+ + FeO2- = FeCl2+ + 2H2O + -analytical_expression -333.532333 0 23878.594387 112.01482 0 0 0 + -gamma 4 0.064 + -log_K 23.729853 + + + +PHASES + + +CH4(g) + CH4 + 3H2O = CO3-2 + 8e- + 10H+ + -Vm 24789.71191 + -analytical_expression 156.470612 0 -20218.503151 -52.416322 0 0 0 + -log_K -41.034386 + +CO2(g) + CO2 + H2O = CO3-2 + 2H+ + -Vm 24789.71191 + -analytical_expression 123.151237 0 -6471.092769 -48.330215 0 0 0 + -log_K -18.14878 + +H2(g) + H2 = 2e- + 2H+ + -Vm 24789.71191 + -analytical_expression -0.006568 0 0.285413 0.002204 0 0 0 + -log_K 0 + +H2O(g) + H2O = H2O + -Vm 24789.71191 + -analytical_expression -18.473651 0 2820.718831 4.244215 0 0 0 + -log_K 1.489127 + +H2S(g) + H2S + 4H2O = SO4-2 + 8e- + 10H+ + -Vm 24789.71191 + -analytical_expression 173.087205 0 -20865.981223 -58.499322 0 0 0 + -log_K -41.699938 + +N2(g) + N2 + 6H2O = 2NO3- + 10e- + 12H+ + -Vm 24789.71191 + -analytical_expression 182.234055 0 -75312.823228 -56.614603 0 0 0 + -log_K -210.455352 + +O2(g) + O2 + 4e- + 4H+ = 2H2O + -Vm 24789.71191 + -analytical_expression -39.356141 0 30857.471179 7.664541 0 0 0 + -log_K 83.104854 + +5CA + (CaO)1.25(SiO2)1(Al2O3)0.125(H2O)1.625 + 2.25H+ = 1.25Ca+2 + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 57.3 + -analytical_expression -8.681198 0 5225.70552 2.847338 0 0 0 + -log_K 15.88995 + +5CNA + (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 64.51 + -analytical_expression -15.798737 0 7769.891839 5.245569 0 0 0 + -log_K 23.240018 + +AlOHam + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 21.767964 0 -4668.909881 -8.028999 0 0 0 + -log_K -13.760077 + +AlOHmic + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 18.115845 0 -3851.361281 -8.028975 0 0 0 + -log_K -14.670074 + +Amor-Sl + SiO2 = SiO2 + -Vm 29 + -analytical_expression 0 0 -809.189752 0 0 0 0 + -log_K -2.714066 + +Anh + CaSO4 = Ca+2 + SO4-2 + -Vm 45.94 + -analytical_expression 131.227142 0 -5228.525356 -47.707058 0 0 0 + -log_K -4.357536 + +Arg + CaCO3 = CO3-2 + Ca+2 + -Vm 34.15 + -analytical_expression 130.197564 0 -5675.517045 -48.293026 0 0 0 + -log_K -8.336133 + +Brc + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + -Vm 24.63 + -analytical_expression -21.32009 0 6782.887663 6.227777 0 0 0 + -log_K 16.8401 + +C2AClH5 + Ca2AlCl(OH)6(H2O)2 + 2H+ = 2Ca+2 + Cl- + AlO2- + 6H2O + -Vm 136.15 + -analytical_expression 66.786476 0 1762.591495 -23.542598 0 0 0 + -log_K 14.365171 + +C2AH7.5 + Ca2Al2(OH)10(H2O)2.5 + 2H+ = 2Ca+2 + 2AlO2- + 8.5H2O + -Vm 179.71001 + -analytical_expression 17.808797 0 3827.297306 -6.644028 0 0 0 + -log_K 14.200141 + +C2AH65 + Ca2Al(OH)7(H2O)3 + 3H+ = 2Ca+2 + AlO2- + 8H2O + -Vm 137.235 + -analytical_expression 27.662014 0 7522.207466 -9.502063 0 0 0 + -log_K 29.376623 + +C2S + (CaO)2SiO2 + 4H+ = 2Ca+2 + 2H2O + SiO2 + -Vm 51.79 + -analytical_expression -4.75838 0 12467.437992 0.569296 0 0 0 + -log_K 38.567691 + +C3A + (CaO)3Al2O3 + 4H+ = 3Ca+2 + 2AlO2- + 2H2O + -Vm 89.217 + -analytical_expression 71.858176 0 21788.248051 -30.009988 0 0 0 + -log_K 71.013492 + +C3AFS0.84H4.32 + (AlFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = FeO2- + 3Ca+2 + AlO2- + 6.32H2O + 0.84SiO2 + -Vm 145.51 + -analytical_expression 84.816859 0 6813.298737 -34.506414 0 0 0 + -log_K 22.280635 + +C3AH6 + Ca3Al2O6(H2O)6 + 4H+ = 3Ca+2 + 2AlO2- + 8H2O + -Vm 149.702 + -analytical_expression 6.92717 0 11498.865007 -4.036936 0 0 0 + -log_K 35.500282 + +C3AS0.41H5.18 + Ca3Al2O6(SiO2)0.41(H2O)5.18 + 4H+ = 3Ca+2 + 2AlO2- + 7.18H2O + 0.41SiO2 + -Vm 146.12 + -analytical_expression 15.787929 0 9382.192907 -7.403224 0 0 0 + -log_K 28.932364 + +C3AS0.84H4.32 + AlCa3AlO6(SiO2)0.84(H2O)4.32 + 4H+ = 3Ca+2 + 2AlO2- + 6.32H2O + 0.84SiO2 + -Vm 142.492 + -analytical_expression 25.095111 0 8272.186752 -10.93384 0 0 0 + -log_K 25.780644 + +C3FH6 + Ca3Fe2O6(H2O)6 + 4H+ = 2FeO2- + 3Ca+2 + 8H2O + -Vm 155.287 + -analytical_expression 128.806374 0 8307.518545 -51.310648 0 0 0 + -log_K 29.700289 + +C3FS0.84H4.32 + (FeFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = 2FeO2- + 3Ca+2 + 6.32H2O + 0.84SiO2 + -Vm 148.523 + -analytical_expression 145.738478 0 5354.444017 -58.078978 0 0 0 + -log_K 19.980634 + +C3FS1.34H3.32 + Ca3Fe2O6(SiO2)1.34(H2O)3.32 + 4H+ = 2FeO2- + 3Ca+2 + 5.32H2O + 1.34SiO2 + -Vm 148.523 + -analytical_expression 155.93451 0 4156.512613 -62.109626 0 0 0 + -log_K 16.18562 + +C3S + (CaO)3SiO2 + 6H+ = 3Ca+2 + 3H2O + SiO2 + -Vm 73.18 + -analytical_expression -6.720801 0 23294.175088 0.748984 0 0 0 + -log_K 73.405906 + +C4AClH10 + Ca4Al2Cl2(OH)12(H2O)4 + 4H+ = 2Cl- + 4Ca+2 + 2AlO2- + 12H2O + -Vm 272.3 + -analytical_expression 133.572952 0 3525.182989 -47.085195 0 0 0 + -log_K 28.730289 + +C4AF + (CaO)4(Al2O3)(Fe2O3) + 4H+ = 2FeO2- + 4Ca+2 + 2AlO2- + 2H2O + -Vm 130.202 + -analytical_expression 307.746518 0 6436.091359 -112.699532 0 0 0 + -log_K 50.893809 + +C4AH11 + Ca4Al2(OH)14(H2O)4 + 6H+ = 4Ca+2 + 2AlO2- + 14H2O + -Vm 257.346 + -analytical_expression 75.788218 0 15723.564353 -27.493686 0 0 0 + -log_K 60.486292 + +C4AH13 + Ca4Al2(OH)14(H2O)6 + 6H+ = 4Ca+2 + 2AlO2- + 16H2O + -Vm 274.47001 + -analytical_expression 55.325344 0 15044.855527 -19.004596 0 0 0 + -log_K 58.751897 + +C4AH19 + Ca4Al2(OH)14(H2O)12 + 6H+ = 4Ca+2 + 2AlO2- + 22H2O + -Vm 368.69999 + -analytical_expression -11.900205 0 16241.7182 6.460722 0 0 0 + -log_K 58.550427 + +C4AsClH12 + Ca4Al2Cl(SO4)0.5(OH)12(H2O)6 + 4H+ = Cl- + 4Ca+2 + 0.5SO4-2 + 2AlO2- + 14H2O + -Vm 288.60001 + -analytical_expression 119.688175 0 3706.96797 -42.248411 0 0 0 + -log_K 27.470295 + +C4FH13 + Ca4Fe2(OH)14(H2O)6 + 6H+ = 2FeO2- + 4Ca+2 + 16H2O + -Vm 285.94 + -analytical_expression 138.614269 0 5051.345155 -41.341951 0 0 0 + -log_K 53.250431 + +C12A7 + (CaO)12(Al2O3)7 + 10H+ = 12Ca+2 + 14AlO2- + 5H2O + -Vm 517.79999 + -analytical_expression 523.897526 0 50319.498133 -212.361273 0 0 0 + -log_K 166.898035 + +CA2 + CaO(Al2O3)2 + H2O = Ca+2 + 4AlO2- + 2H+ + -Vm 89.04 + -analytical_expression 153.425544 0 -10161.804838 -60.379629 0 0 0 + -log_K -29.744525 + +CA + CaOAl2O3 = Ca+2 + 2AlO2- + -Vm 53.66 + -analytical_expression 77.01585 0 -458.174791 -30.627906 0 0 0 + -log_K -0.026104 + +CAH10 + CaOAl2O3(H2O)10 = Ca+2 + 2AlO2- + 10H2O + -Vm 193.985 + -analytical_expression 13.654578 0 -2505.455035 -5.191264 0 0 0 + -log_K -7.599997 + +Cal + CaCO3 = CO3-2 + Ca+2 + -Vm 36.934 + -analytical_expression 130.276347 0 -5689.203921 -48.36444 0 0 0 + -log_K -8.479966 + +Cls + SrSO4 = SO4-2 + Sr+2 + -Vm 46.25 + -analytical_expression 138.560301 0 -6425.421539 -49.967439 0 0 0 + -log_K -6.631871 + +CSH3T-T2C + ((CaO)0.75(SiO2)0.5(H2O)1.25)2 + 3H+ = 1.5Ca+2 + 4H2O + SiO2 + -Vm 80.5584 + -analytical_expression -18.242686 0 7428.082891 7.517428 0 0 0 + -log_K 25.270837 + +CSH3T-T5C + ((CaO)1(SiO2)1(H2O)2)1.25 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2 + -Vm 79.2605 + -analytical_expression -18.519024 0 5127.78826 7.864154 0 0 0 + -log_K 18.137305 + +CSH3T-TobH + (CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2 + -Vm 84.96 + -analytical_expression -18.821451 0 3282.489718 8.22098 0 0 0 + -log_K 12.528815 + +CSHQ-JenD + (CaO)1.5(SiO2)0.6667(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + 0.6667SiO2 + -Vm 81 + -analytical_expression -15.591756 0 8609.739692 6.24251 0 0 0 + -log_K 28.730362 + +CSHQ-JenH + (CaO)1.3333(SiO2)1(H2O)2.1667 + 2.6666H+ = 1.3333Ca+2 + 3.5H2O + SiO2 + -Vm 76 + -analytical_expression -17.10944 0 6470.553982 7.107847 0 0 0 + -log_K 22.179305 + +CSHQ-TobD + ((CaO)1.25(SiO2)1(H2O)2.75)0.6667 + 1.66675H+ = 0.833375Ca+2 + 2.6668H2O + 0.6667SiO2 + -Vm 48 + -analytical_expression -10.916344 0 3959.367696 4.563888 0 0 0 + -log_K 13.655314 + +CSHQ-TobH + (CaO)0.6667(SiO2)1(H2O)1.5 + 1.3334H+ = 0.6667Ca+2 + 2.1667H2O + SiO2 + -Vm 55 + -analytical_expression -12.519254 0 2163.381583 5.476331 0 0 0 + -log_K 8.286642 + +Dis-Dol + CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2 + -Vm 64.39 + -analytical_expression 251.91928 0 -10035.250176 -94.890789 0 0 0 + -log_K -16.539822 + +ECSH1-KSH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1108.807169 3.035639 0 0 0 + -log_K 5.360034 + +ECSH1-NaSH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.608734 0 1575.198378 5.146974 0 0 0 + -log_K 5.270073 + +ECSH1-SH + (SiO2H2O)1 = H2O + SiO2 + -Vm 33.8 + -analytical_expression 0 0 -775.067607 0 0 0 0 + -log_K -2.600016 + +ECSH1-SrSH + ((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2 + -Vm 64 + -analytical_expression -14.8975 0 4225.657132 6.516963 0 0 0 + -log_K 15.400027 + +ECSH1-TobCa + ((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2 + -Vm 68 + -analytical_expression -13.776918 0 3023.19863 5.923868 0 0 0 + -log_K 11.019995 + +ECSH2-JenCa + ((Ca(OH)2)1.6667SiO2H2O)0.6 + 2.00004H+ = 1.00002Ca+2 + 2.60004H2O + 0.6SiO2 + -Vm 36 + -analytical_expression -22.977998 0 5250.037507 9.284551 0 0 0 + -log_K 17.603574 + +ECSH2-KSH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1257.985538 3.035639 0 0 0 + -log_K 5.860381 + +ECSH2-NaSH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.608734 0 1724.011114 5.146974 0 0 0 + -log_K 5.769194 + +ECSH2-SrSH + ((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2 + -Vm 64 + -analytical_expression -14.8975 0 4463.945549 6.516963 0 0 0 + -log_K 16.19925 + +ECSH2-TobCa + ((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2 + -Vm 68 + -analytical_expression -13.776918 0 3023.19863 5.923868 0 0 0 + -log_K 11.019995 + +ettringite + ((H2O)2)Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 34H2O + -Vm 707.03003 + -analytical_expression 249.812807 0 -9575.448133 -83.467765 0 0 0 + -log_K 11.100288 + +ettringite03_ss + (SO4)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = 2Ca+2 + SO4-2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction + -Vm 235.67699 + -analytical_expression 83.270833 0 -3192.056993 -27.822547 0 0 0 + -log_K 3.699287 + +ettringite05 + Ca3Al(SO4)1.5(OH)6(H2O)13 + 2H+ = 3Ca+2 + 1.5SO4-2 + AlO2- + 17H2O + -Vm 353.51501 + -analytical_expression 124.906404 0 -4787.82619 -41.733882 0 0 0 + -log_K 5.549801 + +ettringite9 + Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O + -Vm 360.99998 + -analytical_expression 515.195568 0 -5706.663308 -181.076858 0 0 0 + -log_K 47.941168 + +Ettringite9_des + Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O + -Vm 360.99998 + -analytical_expression 515.195568 0 -5706.663308 -181.076858 0 0 0 + -log_K 47.941168 + +ettringite13 + Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O + -Vm 410.60001 + -analytical_expression 411.78326 0 9912.899169 -164.096652 0 0 0 + -log_K 38.931914 + +Ettringite13_des + Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O + -Vm 410.60001 + -analytical_expression 411.78326 0 9912.899169 -164.096652 0 0 0 + -log_K 38.931914 + +ettringite30 + Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 32H2O + -Vm 707.79999 + -analytical_expression 272.821479 0 -9993.558256 -91.956855 0 0 0 + -log_K 11.701736 + +Fe-ettringite05 + Ca3Fe(SO4)1.5(OH)6(H2O)13 + 2H+ = FeO2- + 3Ca+2 + 1.5SO4-2 + 17H2O + -Vm 358.77998 + -analytical_expression 197.364253 0 -8624.223942 -65.634539 0 0 0 + -log_K 5.999868 + +Fe-ettringite + Ca6Fe2(SO4)3(OH)12(H2O)26 + 4H+ = 2FeO2- + 6Ca+2 + 3SO4-2 + 34H2O + -Vm 717.55997 + -analytical_expression 394.728405 0 -17248.229444 -131.269079 0 0 0 + -log_K 12.000367 + +Fe-hemicarbonate + Ca3O3Fe2O3(CaCO3)0.5(CaO2H2)0.5(H2O)9.5 + 5H+ = 2FeO2- + 0.5CO3-2 + 4Ca+2 + 12.5H2O + -Vm 273.393 + -analytical_expression 193.828235 0 10447.417422 -76.660531 0 0 0 + -log_K 39.170367 + +Fe-monosulph05 + Ca2FeS0.5O5(H2O)6 + 2H+ = FeO2- + 2Ca+2 + 0.5SO4-2 + 7H2O + -Vm 160.56999 + -analytical_expression 120.283422 0 2063.244429 -46.465814 0 0 0 + -log_K 12.215835 + +Fe-monosulphate + Ca4Fe2SO10(H2O)12 + 4H+ = 2FeO2- + 4Ca+2 + SO4-2 + 14H2O + -Vm 321.13998 + -analytical_expression 240.566801 0 4126.078131 -92.931614 0 0 0 + -log_K 24.430286 + +Fe + Fe + 2H2O = FeO2- + 3e- + 4H+ + -Vm 7.092 + -analytical_expression 132.340967 0 -12404.074019 -44.182581 0 0 0 + -log_K -18.589211 + +Femonocarbonate + Ca4O4Fe2O3CO2(H2O)12 + 4H+ = 2FeO2- + CO3-2 + 4Ca+2 + 14H2O + -Vm 291.66599 + -analytical_expression 249.334962 0 1093.382606 -93.590513 0 0 0 + -log_K 21.410284 + +FeOOHmic + FeOOH = FeO2- + H+ + -Vm 34.3055 + -analytical_expression 100.061618 0 -8235.848429 -37.195525 0 0 0 + -log_K -19.600073 + +Gbs + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 21.767948 0 -5075.650047 -8.028994 0 0 0 + -log_K -15.123224 + +Gp + CaSO4(H2O)2 = Ca+2 + SO4-2 + 2H2O + -Vm 74.69 + -analytical_expression 111.52996 0 -5116.920989 -39.988271 0 0 0 + -log_K -4.580905 + +Gr + C + 3H2O = CO3-2 + 4e- + 6H+ + -Vm 5.298 + -analytical_expression 162.956174 0 -16787.603977 -56.097644 0 0 0 + -log_K -32.159364 + +Gt + FeO(OH) = FeO2- + H+ + -Vm 20.82 + -analytical_expression 107.380005 0 -11314.633767 -37.192105 0 0 0 + -log_K -22.599869 + +Hem + Fe2O3 + H2O = 2FeO2- + 2H+ + -Vm 30.274 + -analytical_expression 223.79664 0 -21596.779136 -78.175762 0 0 0 + -log_K -42.079928 + +hemicarbonat10.5 + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)10 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 13H2O + -Vm 261.264 + -analytical_expression 77.626118 0 10184.22042 -27.955532 0 0 0 + -log_K 42.602279 + +hemicarbonate + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)11.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 14.5H2O + -Vm 284.515 + -analytical_expression 62.269608 0 9549.770855 -21.589162 0 0 0 + -log_K 40.870354 + +hemicarbonate9 + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)8.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 11.5H2O + -Vm 249.26001 + -analytical_expression 93.058654 0 11173.871793 -34.321784 0 0 0 + -log_K 45.601854 + +hemihydrate + CaSO4(H2O)0.5 = Ca+2 + SO4-2 + 0.5H2O + -Vm 61.73 + -analytical_expression 126.983644 0 -4904.135062 -46.116125 0 0 0 + -log_K -3.591424 + +hydrotalcite + Mg4Al2O7(H2O)10 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O + -Vm 220.2 + -analytical_expression -64.408885 0 14558.45083 17.606952 0 0 0 + -log_K 27.981048 + +INFCA + (CaO)1(SiO2)1.1875(Al2O3)0.15625(H2O)1.65625 + 1.6875H+ = Ca+2 + 0.3125AlO2- + 2.5H2O + 1.1875SiO2 + -Vm 59.31 + -analytical_expression -4.743157 0 2835.081302 1.693048 0 0 0 + -log_K 8.953727 + +INFCN + (CaO)1(SiO2)1.5(Na2O)0.3125(H2O)1.1875 + 2.625H+ = Ca+2 + 0.625Na+ + 2.5H2O + 1.5SiO2 + -Vm 71.07 + -analytical_expression -20.845546 0 6107.503138 7.727791 0 0 0 + -log_K 18.759957 + +INFCNA + (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 64.51 + -analytical_expression -15.798737 0 7769.891839 5.245569 0 0 0 + -log_K 23.240018 + +Jennite + (SiO2)1(CaO)1.666667(H2O)2.1 + 3.333334H+ = 1.666667Ca+2 + 3.766667H2O + SiO2 + -Vm 78.4 + -analytical_expression -19.396078 0 8669.561341 7.93557 0 0 0 + -log_K 29.311107 + +K2O + K2O + 2H+ = H2O + 2K+ + -Vm 40.38 + -analytical_expression 6.476756 0 22428.269631 0.967431 0 0 0 + -log_K 84.040201 + +K2SO4 + K2SO4 = SO4-2 + 2K+ + -Vm 65.5 + -analytical_expression 135.069553 0 -7146.619808 -45.622186 0 0 0 + -log_K -1.789931 + +Kln + Al2Si2O5(OH)4 = 2AlO2- + 2H+ + H2O + 2SiO2 + -Vm 99.52 + -analytical_expression 54.870319 0 -12400.265644 -20.854932 0 0 0 + -log_K -38.323299 + +KSiOH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1187.456467 3.035639 0 0 0 + -log_K 5.763688 # fixed from 20 to 25 C standard state + +Lim + CaO + 2H+ = Ca+2 + H2O + -Vm 16.764 + -analytical_expression -1.936052 0 10151.015229 0.193158 0 0 0 + -log_K 32.576144 + +M4A-OH-LDH + Mg4Al2(OH)14(H2O)3 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O + -Vm 219.1 + -analytical_expression -64.757092 0 16457.781625 17.72704 0 0 0 + -log_K 34.300378 + +M6A-OH-LDH + Mg6Al2(OH)18(H2O)3 + 10H+ = 6Mg+2 + 2AlO2- + 17H2O + -Vm 305.44001 + -analytical_expression -107.049491 0 30008.834801 30.062691 0 0 0 + -log_K 67.980719 + +M8A-OH-LDH + Mg8Al2(OH)22(H2O)3 + 14H+ = 8Mg+2 + 2AlO2- + 21H2O + -Vm 392.36 + -analytical_expression -149.690514 0 43575.149605 42.518503 0 0 0 + -log_K 101.660954 + +Mag + FeFe2O4 + 2H2O = 3FeO2- + e- + 4H+ + -Vm 44.524 + -analytical_expression 342.751579 0 -34317.547939 -119.4011 0 0 0 + -log_K -67.799781 + +Melanterite + FeSO4(H2O)7 = FeO2- + SO4-2 + e- + 4H+ + 5H2O + -Vm 146.5 + -analytical_expression 42.012261 0 -13764.024167 -13.205643 0 0 0 + -log_K -36.829266 + +Mg2AlC0.5OH + Mg2Al(OH)6(CO3)0.5(H2O)2 + 2H+ = 0.5CO3-2 + 2Mg+2 + AlO2- + 6H2O + -Vm 110.64 + -analytical_expression 52.087082 0 2427.559551 -21.950718 0 0 0 + -log_K 5.905352 + +Mg2FeC0.5OH + Mg2Fe(OH)6(CO3)0.5(H2O)2 + 2H+ = FeO2- + 0.5CO3-2 + 2Mg+2 + 6H2O + -Vm 118.24 + -analytical_expression 123.467564 0 -1619.112448 -45.350343 0 0 0 + -log_K 5.819333 + +Mg3AlC0.5OH + Mg3Al(OH)8(CO3)0.5(H2O)2.5 + 4H+ = 0.5CO3-2 + 3Mg+2 + AlO2- + 8.5H2O + -Vm 114.96 + -analytical_expression 30.767468 0 9200.105421 -15.723139 0 0 0 + -log_K 22.710152 + +Mg3FeC0.5OH + Mg3Fe(OH)8(CO3)0.5(H2O)2.5 + 4H+ = FeO2- + 0.5CO3-2 + 3Mg+2 + 8.5H2O + -Vm 119.04 + -analytical_expression 102.147972 0 5075.604806 -39.122772 0 0 0 + -log_K 22.364849 + +Mgs + MgCO3 = CO3-2 + Mg+2 + -Vm 28.02 + -analytical_expression 122.077828 0 -4543.697257 -46.52635 0 0 0 + -log_K -8.287956 + +monocarbonate05 + Ca2AlC0.5O4.5(H2O)5.5 + 2H+ = 0.5CO3-2 + 2Ca+2 + AlO2- + 6.5H2O + -Vm 130.979 + -analytical_expression 70.00517 0 1099.718617 -24.823618 0 0 0 + -log_K 12.265064 + +monocarbonate9 + Ca4Al2CO9(H2O)9 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 11H2O + -Vm 233.56001 + -analytical_expression 158.243914 0 4217.516791 -58.13549 0 0 0 + -log_K 28.529678 + +monocarbonate + Ca4Al2CO9(H2O)11 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 13H2O + -Vm 261.95801 + -analytical_expression 140.009891 0 2199.460032 -49.64706 0 0 0 + -log_K 24.530285 + +mononitrate + Ca4Al2(OH)12N2O6(H2O)4 + 4H+ = 4Ca+2 + 2NO3- + 2AlO2- + 12H2O + -Vm 296.6 + -analytical_expression 125.898043 0 2205.916688 -42.823015 0 0 0 + -log_K 27.330282 + +mononitrite + Ca4Al2(OH)12N2O4(H2O)4 = 4Ca+2 + 2NO3- + 4e- + 2AlO2- + 10H2O + -Vm 275.1 + -analytical_expression 155.801032 0 -16841.373096 -50.526302 0 0 0 + -log_K -25.773636 + +monosulphate9 + Ca4Al2SO10(H2O)9 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 11H2O + -Vm 274.59999 + -analytical_expression 159.852574 0 4550.796558 -58.584347 0 0 0 + -log_K 30.131523 + +monosulphate10_5 + Ca4Al2SO10(H2O)10.5 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 12.5H2O + -Vm 281.6 + -analytical_expression 145.904159 0 3409.965469 -52.21689 0 0 0 + -log_K 28.112004 + +monosulphate12 + Ca4Al2SO10(H2O)12 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 14H2O + -Vm 310.1 + -analytical_expression 129.176276 0 3298.866824 -45.84964 0 0 0 + -log_K 26.766183 + +monosulphate14 + Ca4Al2SO10(H2O)14 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 16H2O + -Vm 331.6 + -analytical_expression 102.943376 0 4849.121605 -37.359536 0 0 0 + -log_K 26.74029 + +monosulphate16 + Ca4Al2SO10(H2O)16 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 18H2O + -Vm 350.49999 + -analytical_expression 86.970337 0 3920.996004 -29.6115 0 0 0 + -log_K 26.825486 + +monosulphate1205 + Ca2AlS0.5O5(H2O)6 + 2H+ = 2Ca+2 + 0.5SO4-2 + AlO2- + 7H2O + -Vm 155 + -analytical_expression 64.588687 0 1649.307718 -22.925 0 0 0 + -log_K 13.382785 + +Na2O + Na2O + 2H+ = 2Na+ + H2O + -Vm 25 + -analytical_expression -23.111565 0 19655.835929 9.951451 0 0 0 + -log_K 67.426798 + +Na2SO4 + Na2SO4 = SO4-2 + 2Na+ + -Vm 53.33 + -analytical_expression 88.450221 0 -3841.556012 -30.659122 0 0 0 + -log_K -0.276627 + +NaSiOH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.612802 0 1646.66001 5.148192 0 0 0 + -log_K 5.64873 # fixed from 20 to 25 C standard state + +Ord-Dol + CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2 + -Vm 64.34 + -analytical_expression 252.520277 0 -10378.423105 -94.890789 0 0 0 + -log_K -17.089923 + +Portlandite + Ca(OH)2 + 2H+ = Ca+2 + 2H2O + -Vm 33.06 + -analytical_expression -11.299363 0 7301.394065 3.883957 0 0 0 + -log_K 22.799937 + +Py + FeSS + 10H2O = FeO2- + 2SO4-2 + 15e- + 20H+ + -Vm 23.94 + -analytical_expression 494.259016 0 -62035.882103 -164.356773 0 0 0 + -log_K -120.499988 + +Qtz + SiO2 = SiO2 + -Vm 22.688 + -analytical_expression 0 0 -1117.053188 0 0 0 0 + -log_K -3.745943 + +Sd + FeCO3 + 2H2O = FeO2- + CO3-2 + e- + 4H+ + -Vm 29.378 + -analytical_expression 250.136977 0 -22250.818869 -89.320508 0 0 0 + -log_K -45.510001 + +straetlingite5_5 + Ca2Al2SiO7(H2O)5.5 + 2H+ = 2Ca+2 + 2AlO2- + 6.5H2O + SiO2 + -Vm 212.80001 + -analytical_expression 37.907778 0 2181.475531 -15.409059 0 0 0 + -log_K 7.084478 + +straetlingite7 + Ca2Al2SiO7(H2O)7 + 2H+ = 2Ca+2 + 2AlO2- + 8H2O + SiO2 + -Vm 215.49999 + -analytical_expression 23.157422 0 1202.259407 -9.042894 0 0 0 + -log_K 4.808689 + +straetlingite + Ca2Al2SiO7(H2O)8 + 2H+ = 2Ca+2 + 2AlO2- + 9H2O + SiO2 + -Vm 216.11 + -analytical_expression 11.402755 0 1366.913776 -4.798679 0 0 0 + -log_K 4.107923 + +Str + SrCO3 = CO3-2 + Sr+2 + -Vm 39.01 + -analytical_expression 135.252007 0 -6419.173204 -49.705385 0 0 0 + -log_K -9.270604 + +Sulfur + S + 4H2O = SO4-2 + 6e- + 8H+ + -Vm 15.61 + -analytical_expression 181.434769 0 -20059.230933 -60.591388 0 0 0 + -log_K -35.786877 + +syngenite + K2Ca(SO4)2H2O = Ca+2 + 2SO4-2 + H2O + 2K+ + -Vm 127.54 + -analytical_expression 256.448003 0 -12598.952713 -89.469888 0 0 0 + -log_K -7.200017 + +T2C-CNASHss + (CaO)1.5(SiO2)1(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + SiO2 + -Vm 80.6 + -analytical_expression -18.253184 0 7517.243302 7.519834 0 0 0 + -log_K 25.565334 + +T5C-CNASHss + (CaO)1.25(SiO2)1.25(H2O)2.5 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2 + -Vm 79.3 + -analytical_expression -18.534936 0 5220.492792 7.869445 0 0 0 + -log_K 18.445467 + +thaumasite + (CaSiO3)(CaSO4)(CaCO3)(H2O)15 + 2H+ = CO3-2 + 3Ca+2 + SO4-2 + 16H2O + SiO2 + -Vm 330 + -analytical_expression 167.233706 0 -8544.402669 -56.373637 0 0 0 + -log_K -0.939919 + +Tob-I + (SiO2)2.4(CaO)2(H2O)3.2 + 4H+ = 2Ca+2 + 5.2H2O + 2.4SiO2 + -Vm 140.8 + -analytical_expression -33.40536 0 7370.767991 14.318972 0 0 0 + -log_K 26.745369 + +Tob-II + (SiO2)1(CaO)0.833333(H2O)1.333333 + 1.666666H+ = 0.833333Ca+2 + 2.166666H2O + SiO2 + -Vm 58.7 + -analytical_expression -13.918819 0 3071.259317 5.96621 0 0 0 + -log_K 11.143844 + +TobH-CNASHss + (CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2 + -Vm 85 + -analytical_expression -18.816693 0 3362.507631 8.219057 0 0 0 + -log_K 12.797208 + +tricarboalu03 + (CO3)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = CO3-2 + 2Ca+2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction + -Vm 216.8 + -analytical_expression 82.318066 0 -2586.079211 -28.479545 0 0 0 + -log_K 3.167231 + +Tro + FeS + 6H2O = FeO2- + SO4-2 + 9e- + 12H+ + -Vm 18.2 + -analytical_expression 314.679591 0 -38228.907533 -105.106645 0 0 0 + -log_K -73.61999 diff --git a/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat b/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat new file mode 100644 index 00000000..0a05be58 --- /dev/null +++ b/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat @@ -0,0 +1,12844 @@ +#####PHREEQC database based on the thesis of M. CHERIF +##### (Cherif 2017 )Modélisation dynamique de la (bio)disponibilité des radionucléides dans les sols : approche comparative modèles-expériences appliquée au transfert de césium dans la rhizosphère +#####(Cherif 2017) A robust and parsimonious model for caesium sorption on clay minerals and natural clay materials. + +SURFACE_MASTER_SPECIES # master species (like for species in solution) +Illitex IllitexOH+0.5 +Montx MontxOH+0.5 +Kaolinitex KaolinitexOH+0.5 + +SURFACE_SPECIES # list of chemical reactions (like for species in solution) +################# illite +IllitexOH+0.5 = IllitexOH+0.5 +Log_k 0.0 + +IllitexOH+0.5 = IllitexO-0.5 + H+ +Log_k -3.46 + +IllitexOH+0.5 + Cs+ = IllitexOCs+0.5 + H+ +Log_k 5.2 + +IllitexOH+0.5 + Na+ = IllitexONa+0.5 + H+ +Log_k -1.8 + +IllitexOH+0.5 + K+ = IllitexOK+0.5 + H+ +Log_k 0.6 + +IllitexOH+0.5 + Ca+2 = IllitexOCa+1.5 + H+ +Log_k -5 + +IllitexOH+0.5 + NH4+ = IllitexONH4+0.5 + H+ +Log_k 1.5 + + ################### montmorillonite_SOH +MontxOH+0.5 = MontxOH+0.5 +Log_k 0.0 + +MontxOH+0.5 = MontxO-0.5 + H+ +Log_k -3.4 + +MontxOH+0.5 + Cs+ = MontxOCs+0.5 + H+ +Log_k 4.3 + +MontxOH+0.5 + Na+ = MontxONa+0.5 + H+ +Log_k -1.3 + +MontxOH+0.5 + Ca+2 = MontxOCa+1.5 + H+ +Log_k -1.4 + +MontxOH+0.5 + K+ = MontxOK+0.5 + H+ +Log_k 0.1 + +#MontxOH+0.5 + NH4+ = MontxONH4+0.5 + H+ +#Log_k 0.1 + +############## kaolinite_SOH +KaolinitexOH+0.5 = KaolinitexOH+0.5 +Log_k 0.0 + +KaolinitexOH+0.5 = KaolinitexO-0.5 + H+ +Log_k -4.36 + + +KaolinitexOH+0.5 + Cs+ = KaolinitexOCs+0.5 + H+ +Log_k 1.8 + +KaolinitexOH+0.5 + Na+ = KaolinitexONa+0.5 + H+ +Log_k -4.15 + +KaolinitexOH+0.5 + K+ = KaolinitexOK+0.5 + H+ +Log_k -1.6 + +KaolinitexOH+0.5 + NH4+ = KaolinitexONH4+0.5 + H+ +Log_k -1.6 + +KaolinitexOH+0.5 + Ca+2 = KaolinitexOCa+1.5 + H+ +Log_k -5.9 + + +EXCHANGE_MASTER_SPECIES +Illi Illi- # Illite +Mont Mont- #Montmorillionite +Kao Kao- # Kaolinite +#M_o M_o- #M.O +EXCHANGE_SPECIES +#### Illite +Illi- = Illi- +Log_k 0 + +Ca+2 + 2Illi- = CaIlli2 +Log_k 0 + +Cs+ + Illi- = CsIlli +Log_k 2.6 + +K+ + Illi- = KIlli +Log_k 1.65 + +Mg+2 + 2Illi- = MgIlli2 +Log_k 0 + +Na+ + Illi- = NaIlli +Log_k 0.15 + +#### Montmorillionite + +Mont- = Mont- +Log_k 0 + +Ca+2 + 2Mont- = CaMont2 +Log_k 0 + +Cs+ + Mont- = CsMont +Log_k 0.85 + +K+ + Mont- = KMont +Log_k 0.05 + +Mg+2 + 2Mont- = MgMont2 +Log_k -0.75 + +Na+ + Mont- = NaMont +Log_k -0.54 + +#### Kaolinite + +Kao- = Kao- +Log_k 0 + +Ca+2 + 2Kao- = CaKao2 +Log_k 0 + +Cs+ + Kao- = CsKao +Log_k 2.245 + +K+ + Kao- = KKao +Log_k 0.145 + +Na+ + Kao- = NaKao +Log_k 0.145 + +### M.O + +#M_o- = M_o- +#Log_k 0 + +#Ca+2 + 2M_o- = CaM_o2 +#Log_k -1 + +#K+ + M_o- = KM_o +#log_k 2 + +#Na+ + M_o- = NaM_o +#Log_k 1 + +#Mg+2 + 2M_o- = MgM_o2 +#Log_k 0 + + +# PHREEQC database +# Base de Donnee Thermoddem_MAJ2016_final6d +# Version V1.10 +# BDD Date : 6/6/2017 6:13:45 PM +# Converted on 6/6/2017 6:15:22 PM by ThermoBridge 1.0.3.1 +# Data from Thermoddem V1.10 Code version 1.07_2.06 +# Thermochemical Database +# from the BRGM institute (french geological survey) +# The database is regularly updated. Kindly send comments or +# corrections to the Thermoddem team + +LLNL_AQUEOUS_MODEL_PARAMETERS + -temperatures + 0.0000 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 +#debye huckel a (adh) + -dh_a + 0.4901 0.5095 0.5450 0.5986 + 0.6867 0.8046 0.9710 1.2414 +#debye huckel b (bdh) + -dh_b + 0.3245 0.3284 0.3343 0.3420 + 0.3528 0.3647 0.3782 0.3950 +#bdot (bdot) + -bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0.0000 +#cco2 (coefficients for the Drummond (1981) polynomial) + -co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.00161 + +NAMED_EXPRESSIONS + +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# + Log_K_O2 + log_k -85.989 + delta_H 559.524 kJ/mol +# + -analytic 1.663E+2 2.28432E-2 -3.9534E+4 -5.46895E+1 7.84351E+5 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +E e- 0 0 0 +Ag Ag+ 0 Ag 107.868 +Ag(1) Ag+ 0 Ag 107.868 +Ag(2) Ag+2 0 Ag 107.868 +Al Al+3 0 Al 26.982 +Ar Ar 0 Ar 39.948 +As H2AsO4- 0 As 74.922 +As(-3) AsH3 0 As 74.922 +As(3) H2AsO3- 1 As 74.922 +As(5) H2AsO4- 0 As 74.922 +Au Au+ -1 Au 196.967 +Au(1) Au+ -1 Au 196.967 +Au(3) Au+3 0 Au 196.967 +B B(OH)3 0 B 10.811 +Ba Ba+2 0 Ba 137.34 +Be Be+2 0 Be 9.012 +Bi Bi+3 -2 Bi 208.98 +Br Br- 0 Br 79.904 +Br(-1) Br- 0 Br 79.904 +Br(-0.3) Br3- 0 Br 79.904 +Br(1) BrO- 1 Br 79.904 +Br(5) BrO3- 0 Br 79.904 +Br(7) BrO4- 0 Br 79.904 +C HCO3- 1 C 12.011 +C(-4) CH4 0 C 12.011 +C(2) CO 0 C 12.011 +C(4) HCO3- 1 C 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.41 +Ce Ce+3 0 Ce 140.12 +Ce(2) Ce+2 0 Ce 140.12 +Ce(3) Ce+3 0 Ce 140.12 +Ce(4) Ce+4 0 Ce 140.12 +Cl Cl- 0 Cl 35.452 +Cl(-1) Cl- 0 Cl 35.452 +Cl(1) ClO- 1 Cl 35.452 +Cl(3) ClO2- 0 Cl 35.452 +Cl(4) ClO2 0 Cl 35.452 +Cl(5) ClO3- 0 Cl 35.452 +Cl(7) ClO4- 0 Cl 35.452 +Co Co+2 0 Co 58.933 +Co(2) Co+2 0 Co 58.933 +Cr CrO4-2 1 Cr 51.966 +Cr(2) Cr+2 0 Cr 51.966 +Cr(3) Cr+3 -1 Cr 51.966 +Cr(6) CrO4-2 1 Cr 51.966 +Cs Cs+ 0 Cs 132.905 +Cu Cu+2 0 Cu 63.546 +Cu(1) Cu+ 0 Cu 63.546 +Cu(2) Cu+2 0 Cu 63.546 +Dy Dy+3 0 Dy 162.5 +Dy(2) Dy+2 0 Dy 162.5 +Dy(3) Dy+3 0 Dy 162.5 +Dy(4) Dy+4 0 Dy 162.5 +Er Er+3 0 Er 167.26 +Er(2) Er+2 0 Er 167.26 +Er(3) Er+3 0 Er 167.26 +Er(4) Er+4 0 Er 167.26 +Eu Eu+3 0 Eu 151.964 +Eu(2) Eu+2 0 Eu 151.964 +Eu(3) Eu+3 0 Eu 151.964 +Eu(4) Eu+4 0 Eu 151.964 +F F- 0 F 18.998 +Fe Fe+2 0 Fe 55.847 +Fe(2) Fe+2 0 Fe 55.847 +Fe(3) Fe+3 -2 Fe 55.847 +Fr Fr+ 0 Fr 223.02 +Ga Ga+3 -4 Ga 69.723 +Gd Gd+3 0 Gd 157.25 +Gd(2) Gd+2 0 Gd 157.25 +Gd(3) Gd+3 0 Gd 157.25 +Gd(4) Gd+4 0 Gd 157.25 +Ge Ge(OH)4 0 Ge 72.61 +H H+ -1 H 1.008 +H(0) H2 0 H 1.008 +H(1) H+ -1 H 1.008 +He He 0 He 4.003 +Hf Hf+4 -3 Hf 178.49 +Hg Hg+2 -2 Hg 200.59 +Hg(0) Hg 0 Hg 200.59 +Hg(1) Hg2+2 0 Hg 200.59 +Hg(2) Hg+2 -2 Hg 200.59 +Ho Ho+3 0 Ho 164.93 +Ho(2) Ho+2 0 Ho 164.93 +Ho(3) Ho+3 0 Ho 164.93 +Ho(4) Ho+4 0 Ho 164.93 +I I- 0 I 126.904 +I(-1) I- 0 I 126.904 +I(-0.3) I3- 0 I 126.904 +I(1) IO- 0 I 126.904 +I(5) IO3- 0 I 126.904 +I(7) IO4- 0 I 126.904 +In In+3 -2 In 114.82 +K K+ 0 K 39.098 +Kr Kr 0 Kr 83.8 +La La+3 0 La 138.906 +La(2) La+2 0 La 138.906 +La(3) La+3 0 La 138.906 +Li Li+ 0 Li 6.941 +Lu Lu+3 0 Lu 174.967 +Lu(3) Lu+3 0 Lu 174.967 +Lu(4) Lu+4 0 Lu 174.967 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(2) Mn+2 0 Mn 54.938 +Mn(3) Mn+3 0 Mn 54.938 +Mn(6) MnO4-2 0 Mn 54.938 +Mn(7) MnO4- 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.007 +N(-5) CN- 1 N 14.007 +N(-3) NH3 1 N 14.007 +N(0) N2 0 N 14.007 +N(3) NO2- 0 N 14.007 +N(5) NO3- 0 N 14.007 +Na Na+ 0 Na 22.99 +Nb NbO3- 1 Nb 92.906 +Nd Nd+3 0 Nd 144.24 +Nd(2) Nd+2 0 Nd 144.24 +Nd(3) Nd+3 0 Nd 144.24 +Nd(4) Nd+4 0 Nd 144.24 +Ne Ne 0 Ne 20.18 +Ni Ni+2 0 Ni 58.693 +O H2O 0 O 15.999 +O(-2) H2O 0 O 15.999 +O(0) O2 0 O 15.999 +P H2PO4- 0 P 30.974 +P(-3) PH3 0 P 30.974 +P(2) H2PO2- 0 P 30.974 +P(3) H2PO3- 0 P 30.974 +P(5) H2PO4- 0 P 30.974 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 -2 Pd 106.42 +Pm Pm+3 0 Pm 144.913 +Pm(2) Pm+2 0 Pm 144.913 +Pm(3) Pm+3 0 Pm 144.913 +Pm(4) Pm+4 0 Pm 144.913 +Pr Pr+3 0 Pr 140.908 +Pr(2) Pr+2 0 Pr 140.908 +Pr(3) Pr+3 0 Pr 140.908 +Pr(4) Pr+4 0 Pr 140.908 +Pt Pt+2 -2 Pt 195.08 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.468 +Re ReO4- 0 Re 186.27 +Rh Rh+2 0 Rh 102.906 +Rh(2) Rh+2 0 Rh 102.906 +Rh(3) Rh+3 -2 Rh 102.906 +Rn Rn 0 Rn 222.018 +Ru RuO4-2 0 Ru 101.07 +Ru(2) Ru+2 0 Ru 101.07 +Ru(3) Ru+3 -2 Ru 101.07 +Ru(6) RuO4-2 0 Ru 101.07 +S SO4-2 0 S 32.066 +S(-2) HS- 1 S 32.066 +S(2) S2O3-2 0 S 32.066 +S(3) S2O4-2 0 S 32.066 +S(4) SO3-2 1 S 32.066 +S(5) S2O6-2 0 S 32.066 +S(6) SO4-2 0 S 32.066 +S(7) S2O8-2 0 S 32.066 +S(8) HSO5- 0 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sc Sc+3 0 Sc 44.956 +Se SeO3-2 1 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Se(4) SeO3-2 1 Se 78.96 +Se(6) SeO4-2 0 Se 78.96 +Si H4SiO4 0 Si 28.086 +Sm Sm+3 0 Sm 150.36 +Sm(2) Sm+2 0 Sm 150.36 +Sm(3) Sm+3 0 Sm 150.36 +Sm(4) Sm+4 0 Sm 150.36 +Sn Sn+2 -2 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Tb Tb+3 0 Tb 158.925 +Tb(2) Tb+2 0 Tb 158.925 +Tb(3) Tb+3 0 Tb 158.925 +Tb(4) Tb+4 0 Tb 158.925 +Tc TcO4- 0 Tc 97.907 +Th Th+4 0 Th 232.038 +Ti Ti(OH)4 0 Ti 47.87 +Tl Tl+ -1 Tl 204.383 +Tl(1) Tl+ -1 Tl 204.383 +Tl(3) Tl+3 -3 Tl 204.383 +Tm Tm+3 0 Tm 168.934 +Tm(2) Tm+2 0 Tm 168.934 +Tm(3) Tm+3 0 Tm 168.934 +Tm(4) Tm+4 0 Tm 168.934 +U UO2+2 0 U 238.029 +U(3) U+3 0 U 238.029 +U(4) U+4 -4 U 238.029 +U(5) UO2+ 0 U 238.029 +U(6) UO2+2 0 U 238.029 +V VO+2 0 V 50.942 +V(2) V+2 0 V 50.942 +V(3) V+3 -2 V 50.942 +V(4) VO+2 0 V 50.942 +V(5) VO2+ -2 V 50.942 +W WO4-2 0 W 183.84 +Xe Xe 0 Xe 131.29 +Y Y+3 0 Y 88.906 +Yb Yb+3 0 Yb 173.04 +Yb(2) Yb+2 0 Yb 173.04 +Yb(3) Yb+3 0 Yb 173.04 +Yb(4) Yb+4 0 Yb 173.04 +Zn Zn+2 0 Zn 65.39 +Zr ZrO+2 -1 Zr 91.224 + + +SOLUTION_SPECIES + +1.000H2O = H2O + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; V°: Default value; + +1.000H+ = H+ + -llnl_gamma 9.0 + log_k 0.000 + + +1.000e- = e- + -llnl_gamma 3.6 + log_k 0.000 + #References = S°: 89cox/wag; V°: Default value; + +1.000Al+3 = Al+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 06bla/pia; DHf/DHr: 89cox/wag; S°: Internal calculation; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Ar = Ar + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000B(OH)3 = B(OH)3 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Ba+2 = Ba+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 = Be+2 + -llnl_gamma 8.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Bi+3 = Bi+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ca+2 = Ca+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 = Cd+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cs+ = Cs+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- = F- + -llnl_gamma 3.5 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fr+ = Fr+ + -llnl_gamma 4.1 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ga+3 = Ga+3 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Ge(OH)4 = Ge(OH)4 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 05pok/rou; DHf/DHr: Internal calculation; S°: 05pok/rou; Cp: 05pok/rou; V°: 05pok/rou; + +1.000H4SiO4 = H4SiO4 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value; + +1.000He = He + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Hf+4 = Hf+4 + -llnl_gamma 11.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 = In+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000K+ = K+ + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Kr = Kr + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Li+ = Li+ + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mg+2 = Mg+2 + -llnl_gamma 6.5 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000MoO4-2 = MoO4-2 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Na+ = Na+ + -llnl_gamma 4.2 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NbO3- = NbO3- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ne = Ne + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Ni+2 = Ni+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 10pal/gam; S°: 10pal/gam; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pb+2 = Pb+2 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pd+2 = Pd+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 = Pt+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ra+2 = Ra+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rb+ = Rb+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ReO4- = ReO4- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rn = Rn + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Sb(OH)3 = Sb(OH)3 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +1.000Sc+3 = Sc+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sn+2 = Sn+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sr+2 = Sr+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000TcO4- = TcO4- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Th+4 = Th+4 + -llnl_gamma 11.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 01ste; DHf/DHr: Internal calculation; S°: 01ste; Cp: 01ste; V°: 01ste; + +1.000WO4-2 = WO4-2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Xe = Xe + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Y+3 = Y+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Zn+2 = Zn+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 = ZrO+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ag+ = Ag+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ = Au+ + -llnl_gamma 4.1 + log_k 0.000 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Br- = Br- + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ce+3 = Ce+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- = Cl- + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 = Co+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98ply/zha; S°: 98ply/zha; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CrO4-2 = CrO4-2 + -llnl_gamma 4.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 = Cu+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 89cox/wag; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Dy+3 = Dy+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Er+3 = Er+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Eu+3 = Eu+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 = Fe+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 95par/kho; DHf/DHr: 95par/kho; S°: Internal calculation; Cp: 88sho/hel,85hel,89bsho/hel,97asho/sas; V°: 88sho/hel,85hel,89bsho/hel,97asho/sas; + +1.000Gd+3 = Gd+3 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: 00deb/cas; DHf/DHr: Internal calculation; S°: 00deb/cas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2AsO4- = H2AsO4- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO4- = H2PO4- + -llnl_gamma 4.2 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- = HCO3- + -llnl_gamma 4.2 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 = Hg+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Ho+3 = Ho+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000I- = I- + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000La+3 = La+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Lu+3 = Lu+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 = Mn+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Nd+3 = Nd+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NH3 = NH3 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Pm+3 = Pm+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pr+3 = Pr+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rh+2 = Rh+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000RuO4-2 = RuO4-2 + -llnl_gamma 4.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SeO3-2 = SeO3-2 + -llnl_gamma 4.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sm+3 = Sm+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO4-2 = SO4-2 + -llnl_gamma 4.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tb+3 = Tb+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+ = Tl+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tm+3 = Tm+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000UO2+2 = UO2+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO+2 = VO+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Yb+3 = Yb+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 00deb/cas; DHf/DHr: Internal calculation; S°: 00deb/cas; Cp: 97asho/sas; V°: 97asho/sas; + + +0.250O2 + 1.000Ag+ + 1.000H+ = Ag+2 + 0.500H2O + -llnl_gamma 5.7 + log_k -12.128 + delta_h 23.455 #kJ/mol #88sho/hel + -analytic -1.9545242E+2 -3.567574E-2 8.4215763E+3 6.9552741E+1 -5.67903E+5 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000H2AsO4- + 1.000H+ = AsH3 + 2.000O2 + -llnl_gamma 3.4 + log_k -155.192 + delta_h 953.551 #kJ/mol #Internal calculation + -analytic 1.0159238E+3 1.6805983E-1 -1.0965093E+5 -3.6367194E+2 4.1273705E+6 + #References = LogK/DGf: 92wol; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.500O2 + 1.000Au+ + 2.000H+ = Au+3 + 1.000H2O + -llnl_gamma 8.2 + log_k -4.358 + delta_h -59.461 #kJ/mol #97asho/sas + -analytic -4.5876162E+2 -7.4638795E-2 2.6557937E+4 1.6273978E+2 -1.342931E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 3.000Br- + 2.000H+ = Br3- + 1.000H2O + -llnl_gamma 3.6 + log_k 7.063 + delta_h -45.557 #kJ/mol #88sho/hel + -analytic 1.3830453E+3 2.2559836E-1 -7.4051421E+4 -5.0402367E+2 4.6489958E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +0.500O2 + 1.000Br- = BrO- + -llnl_gamma 3.6 + log_k -10.916 + delta_h 33.468 #kJ/mol #97asho/sas + -analytic -1.2104679E+2 -1.7516604E-2 5.9244002E+3 4.1227992E+1 -5.8077025E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000Br- = BrO3- + -llnl_gamma 3.5 + log_k -17.143 + delta_h 72.640 #kJ/mol #97asho/sas + -analytic -1.8193567E+2 -2.9510373E-2 9.4047169E+3 6.263996E+1 -1.1512394E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000Br- = BrO4- + -llnl_gamma 3.6 + log_k -33.102 + delta_h 158.659 #kJ/mol #97asho/sas + -analytic -1.9678394E+2 -3.302956E-2 6.1026295E+3 6.766923E+1 -1.2784539E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ce+3 + 0.500H2O = Ce+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -85.049 + delta_h 546.025 #kJ/mol #97asho/sas + -analytic 2.8079839E+2 4.6296401E-2 -4.4215047E+4 -9.8299823E+1 1.0564236E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Ce+3 + 1.000H+ = Ce+4 + 0.500H2O + -llnl_gamma 11.0 + log_k -8.043 + delta_h -15.531 #kJ/mol #97asho/sas + -analytic -9.12074E+1 -1.6510454E-2 1.8397086E+3 3.1983392E+1 2.467589E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000H+ + 1.000H2O = CH4 + 2.000O2 + -llnl_gamma 3.4 + log_k -144.118 + delta_h 863.586 #kJ/mol #01sch/sho + -analytic 1.1089192E+3 1.7911561E-1 -1.1128796E+5 -3.9785644E+2 4.5594397E+6 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.500O2 + 1.000Cl- = ClO- + -llnl_gamma 3.6 + log_k -15.088 + delta_h 65.482 #kJ/mol #97asho/sas + -analytic -1.2718224E+2 -1.75488E-2 4.9174306E+3 4.363286E+1 -6.3414787E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.250O2 + 1.000Cl- + 1.000H+ = ClO2 + 0.500H2O + -llnl_gamma 3.4 + log_k -19.629 + delta_h 114.140 #kJ/mol #01sch/sho + -analytic 1.8317231E+2 4.4104676E-2 -1.0240138E+4 -7.2560388E+1 -1.831063E+5 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000O2 + 1.000Cl- = ClO2- + -llnl_gamma 4.2 + log_k -23.095 + delta_h 112.653 #kJ/mol #97asho/sas + -analytic -1.6180803E+2 -2.4105525E-2 5.1854867E+3 5.5981597E+1 -8.9022279E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.247 + delta_h 81.246 #kJ/mol #97asho/sas + -analytic -1.7354285E+2 -2.7188036E-2 8.414888E+3 5.9993829E+1 -1.090942E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.695 + delta_h 62.602 #kJ/mol #89cox/wag + -analytic -2.6467008E+2 -4.0305028E-2 1.5479728E+4 9.1600645E+1 -1.56335E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000NH3 = CN- + 0.500O2 + 2.000H2O + -llnl_gamma 3.0 + log_k -56.049 + delta_h 344.462 #kJ/mol #97asho/sas + -analytic 1.6302091E+2 2.3952878E-2 -2.8712128E+4 -5.6276591E+1 8.3044551E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000H+ = CO + 0.500O2 + 1.000H2O + -llnl_gamma 3.4 + log_k -41.718 + delta_h 277.073 #kJ/mol #93sho/mck, 01sch/sho + -analytic 8.746106E+2 1.4252797E-1 -6.5750756E+4 -3.1413793E+2 3.4685499E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 93sho/mck, 01sch/sho; S°: 82wag/eva; Cp: 93sho/mck, 01sch/sho; V°: 93sho/mck, 01sch/sho; + +1.000CrO4-2 + 4.000H+ = Cr+2 + 1.000O2 + 2.000H2O + -llnl_gamma 5.7 + log_k -18.752 + delta_h 137.506 #kJ/mol #04chi + -analytic 1.1571011E+3 1.9229541E-1 -7.4152807E+4 -4.1812509E+2 4.4577016E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CrO4-2 + 5.000H+ = Cr+3 + 0.750O2 + 2.500H2O + -llnl_gamma 9.0 + log_k 9.124 + delta_h -85.176 #kJ/mol #04chi + -analytic 9.417606E+2 1.5606615E-1 -5.1484286E+4 -3.4311234E+2 3.7798299E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 0.500H2O = Cu+ + 0.250O2 + 1.000H+ + -llnl_gamma 4.1 + log_k -18.664 + delta_h 145.276 #kJ/mol #Internal calculation + -analytic 2.5350816E+2 4.0507587E-2 -2.1379261E+4 -8.9803E+1 8.5944041E+5 + #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Dy+3 + 0.500H2O = Dy+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -62.472 + delta_h 418.654 #kJ/mol #97asho/sas + -analytic 2.4185668E+2 4.0042984E-2 -3.4676181E+4 -8.4491811E+1 8.0949201E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Dy+3 + 1.000H+ = Dy+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -54.002 + delta_h 249.675 #kJ/mol #97asho/sas + -analytic -1.1901749E+2 -2.1139467E-2 -9.5987444E+3 4.1769656E+1 1.3871274E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Er+3 + 0.500H2O = Er+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -71.561 + delta_h 472.033 #kJ/mol #97asho/sas + -analytic 2.4851675E+2 4.1004154E-2 -3.7974416E+4 -8.6710913E+1 8.5549067E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Er+3 + 1.000H+ = Er+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -75.113 + delta_h 373.168 #kJ/mol #97asho/sas + -analytic -1.1417897E+2 -2.0370401E-2 -1.6385901E+4 4.0248554E+1 4.4963541E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Eu+3 + 0.500H2O = Eu+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -27.435 + delta_h 217.412 #kJ/mol #97asho/sas + -analytic 2.5415948E+2 4.1772209E-2 -2.5139226E+4 -8.8824245E+1 8.9415907E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Eu+3 + 1.000H+ = Eu+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -82.809 + delta_h 412.235 #kJ/mol #97asho/sas + -analytic -1.127134E+2 -2.0259799E-2 -1.8757949E+4 3.9575168E+1 8.2924517E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Fe+2 + 1.000H+ = Fe+3 + 0.500H2O + -llnl_gamma 9.0 + log_k 8.489 + delta_h -98.882 #kJ/mol #95par/kho + -analytic -2.0405398E+2 -3.4037294E-2 1.5615559E+4 7.1674877E+1 -6.2565545E+5 + #References = LogK/DGf: 95par/kho; DHf/DHr: 95par/kho; S°: Internal calculation; Cp: 88sho/hel,89bsho/hel,97asho/sas; V°: 88sho/hel,89bsho/hel,97asho/sas; + +1.000Gd+3 + 0.500H2O = Gd+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -86.376 + delta_h 547.321 #kJ/mol #97asho/sas + -analytic 2.5024202E+2 4.1272782E-2 -4.2216249E+4 -8.7807587E+1 8.8400708E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Gd+3 + 1.000H+ = Gd+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -104.368 + delta_h 525.766 #kJ/mol #97asho/sas + -analytic -1.1663602E+2 -2.0890525E-2 -2.4510331E+4 4.0407056E+1 6.4033712E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2O = H2 + 0.500O2 + -CO2_llnl_gamma + log_k -46.071 + delta_h 275.563 #kJ/mol #82wag/eva + -analytic 1.678481E+2 3.0016048E-2 -2.5153589E+4 -5.9825997E+1 8.4742769E+5 + #References = LogK/DGf: 82wag/eva; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000H2AsO4- = H2AsO3- + 0.500O2 + -llnl_gamma 3.6 + log_k -30.565 + delta_h 194.451 #kJ/mol #Internal calculation + -analytic 2.9326992E+2 4.8837651E-2 -2.8918197E+4 -1.0408672E+2 1.4357887E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000H2PO4- = H2PO2- + 1.000O2 + -llnl_gamma 3.6 + log_k -112.400 + delta_h 676.548 #kJ/mol #97asho/sas + -analytic 1.8769966E+2 3.1944258E-2 -4.7396437E+4 -6.5257379E+1 9.6182614E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO4- = H2PO3- + 0.500O2 + -llnl_gamma 3.6 + log_k -52.346 + delta_h 327.001 #kJ/mol #97asho/sas + -analytic 1.6598506E+2 2.7516765E-2 -2.7411253E+4 -5.7969715E+1 7.8621384E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 1.000H2O = Hg + 0.500O2 + 2.000H+ + -llnl_gamma 3.4 + log_k -20.648 + delta_h 122.056 #kJ/mol #Internal calculation + -analytic 5.3682508E+2 8.594179E-2 -4.018447E+4 -1.9239623E+2 2.467169E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +2.000Hg+2 + 1.000H2O = Hg2+2 + 0.500O2 + 2.000H+ + -llnl_gamma 5.7 + log_k -12.201 + delta_h 106.213 #kJ/mol #89cox/wag + -analytic 4.1563065E+2 6.3166454E-2 -2.8380355E+4 -1.4830773E+2 1.3779442E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ho+3 + 0.500H2O = Ho+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -68.776 + delta_h 452.641 #kJ/mol #97asho/sas + -analytic 2.4568932E+2 4.0689948E-2 -3.6770012E+4 -8.5954791E+1 8.3735341E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Ho+3 = Ho+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -74.453 + delta_h 365.036 #kJ/mol #97asho/sas + -analytic -1.1652943E+2 -2.0653226E-2 -1.5839935E+4 4.0809201E+1 3.3943026E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000SO4-2 = HS- + 2.000O2 + -llnl_gamma 3.5 + log_k -138.287 + delta_h 868.772 #kJ/mol #89cox/wag + -analytic 1.0441996E+3 1.6867288E-1 -1.0699902E+5 -3.724144E+2 4.2326691E+6 + #References = LogK/DGf: 89cox/wag; DHf/DHr: Internal calculation; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000SeO3-2 = HSe- + 1.500O2 + -llnl_gamma 3.6 + log_k -76.843 + delta_h 507.180 #kJ/mol #97asho/sas + -analytic 9.3741229E+2 1.5397729E-1 -8.0713204E+4 -3.3561018E+2 3.6442211E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 1.000H+ + 1.000SO4-2 = HSO5- + -llnl_gamma 3.6 + log_k -17.206 + delta_h 139.702 #kJ/mol #97asho/sas + -analytic 8.9276681E+2 1.4042347E-1 -5.7825399E+4 -3.2083393E+2 3.1992361E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 2.000H+ + 3.000I- = I3- + 1.000H2O + -llnl_gamma 3.6 + log_k 24.721 + delta_h -160.570 #kJ/mol #88sho/hel + -analytic 1.3179538E+3 2.1952817E-1 -6.4111456E+4 -4.8220423E+2 4.4027398E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +0.500O2 + 1.000I- = IO- + -llnl_gamma 3.6 + log_k -0.903 + delta_h -44.643 #kJ/mol #97asho/sas + -analytic -1.92196E+2 -2.7455327E-2 1.4161844E+4 6.5360502E+1 -8.6679125E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000I- = IO3- + -llnl_gamma 4.2 + log_k 17.682 + delta_h -146.163 #kJ/mol #97asho/sas + -analytic -2.516545E+2 -3.9000377E-2 2.4364223E+4 8.6616101E+1 -1.3404516E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000I- = IO4- + -llnl_gamma 3.5 + log_k 6.964 + delta_h -70.413 #kJ/mol #97asho/sas + -analytic -1.9590197E+2 -3.1524516E-2 1.8212346E+4 6.697838E+1 -1.2936913E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000La+3 + 0.500H2O = La+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -84.755 + delta_h 547.220 #kJ/mol #97asho/sas + -analytic 2.5090096E+2 4.0755619E-2 -4.2260481E+4 -8.7340105E+1 8.9355822E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Lu+3 = Lu+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -115.135 + delta_h 603.486 #kJ/mol #97asho/sas + -analytic -1.178367E+2 -2.1093167E-2 -2.8087009E+4 4.1644657E+1 1.3168582E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Mn+2 = Mn+3 + 0.500H2O + -llnl_gamma 8.2 + log_k -4.011 + delta_h -46.901 #kJ/mol #97asho/sas + -analytic -2.2234346E+2 -3.720933E-2 1.4113871E+4 7.6981715E+1 -7.465544E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.250O2 + 1.000Mn+2 + 1.500H2O = MnO4- + 3.000H+ + -llnl_gamma 3.5 + log_k -20.211 + delta_h 121.692 #kJ/mol #97asho/sas + -analytic -3.597212E+2 -6.3529128E-2 1.6759082E+4 1.3021059E+2 -1.7739534E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000O2 + 1.000Mn+2 + 2.000H2O = MnO4-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -32.325 + delta_h 149.866 #kJ/mol #97asho/sas + -analytic -1.1624501E+3 -1.9323874E-1 5.9725768E+4 4.1963486E+2 -4.5283485E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 2.000NH3 = N2 + 3.000H2O + -llnl_gamma 3.4 + log_k 116.439 + delta_h -686.530 #kJ/mol #89bsho/hel, 01sch/sho + -analytic 1.3732258E+2 1.1139858E-2 2.6639639E+4 -4.8557772E+1 5.865786E+5 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Nd+3 + 0.500H2O = Nd+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -65.771 + delta_h 434.239 #kJ/mol #97asho/sas + -analytic 2.7277403E+2 4.4517707E-2 -3.7862697E+4 -9.5455702E+1 1.011018E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Nd+3 = Nd+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -61.772 + delta_h 293.526 #kJ/mol #97asho/sas + -analytic -1.0028691E+2 -1.8225153E-2 -1.3620816E+4 3.5371087E+1 1.8753434E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000NH3 = NO2- + 1.000H+ + 1.000H2O + -llnl_gamma 3.0 + log_k 46.859 + delta_h -290.816 #kJ/mol #97asho/sas + -analytic -7.5927886E+2 -1.2805697E-1 5.9191879E+4 2.7442778E+2 -2.9571437E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000NH3 = NO3- + 1.000H+ + 1.000H2O + -llnl_gamma 3.0 + log_k 62.094 + delta_h -386.885 #kJ/mol #97asho/sas + -analytic -8.0875831E+2 -1.3670731E-1 6.7677903E+4 2.9149633E+2 -3.2596944E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2O = O2 + 4.000e- + 4.000H+ + -CO2_llnl_gamma + log_k -85.989 + delta_h 559.524 #kJ/mol #By convention + -analytic 1.6630014E+2 2.2843205E-2 -3.9533953E+4 -5.4689515E+1 7.8435072E+5 + #References = LogK/DGf: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000H+ + 1.000H2PO4- = PH3 + 2.000O2 + -llnl_gamma 3.4 + log_k -209.461 + delta_h 1267.173 #kJ/mol #01sch/sho + -analytic 1.0769588E+3 1.7678148E-1 -1.3003333E+5 -3.8505604E+2 4.427175E+6 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.500H2O + 1.000Pm+3 = Pm+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -69.362 + delta_h 453.618 #kJ/mol #97asho/sas + -analytic 2.7293959E+2 4.4959869E-2 -3.8905151E+4 -9.5645441E+1 1.0178437E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Pm+3 = Pm+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -69.249 + delta_h 335.579 #kJ/mol #97asho/sas + -analytic -9.5148213E+1 -1.7093712E-2 -1.6091167E+4 3.3403725E+1 2.0540448E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Pr+3 = Pr+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -72.734 + delta_h 476.108 #kJ/mol #97asho/sas + -analytic 2.7112131E+2 4.4675819E-2 -3.9680137E+4 -9.4959911E+1 9.6754566E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Pr+3 = Pr+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -44.400 + delta_h 195.239 #kJ/mol #97asho/sas + -analytic -1.0071753E+2 -1.7983179E-2 -8.2411833E+3 3.5394915E+1 1.5449648E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Rh+2 = Rh+3 + 0.500H2O + -llnl_gamma 8.2 + log_k 3.355 + delta_h -71.111 #kJ/mol #97asho/sas,98sas/sho + -analytic -2.1919534E+2 -3.6687252E-2 1.5449654E+4 7.6841782E+1 -7.5287215E+5 + #References = LogK/DGf: 97asho/sas,98sas/sho; DHf/DHr: Internal calculation; S°: 97asho/sas,98sas/sho; Cp: 97asho/sas,98sas/sho; V°: 97asho/sas,98sas/sho; + +4.000H+ + 1.000RuO4-2 = Ru+2 + 1.000O2 + 2.000H2O + -llnl_gamma 5.7 + log_k 1.392 + delta_h 24.827 #kJ/mol #98sas/sho + -analytic 1.1618269E+3 1.92855E-1 -6.7651355E+4 -4.2020415E+2 4.3324314E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +5.000H+ + 1.000RuO4-2 = Ru+3 + 0.750O2 + 2.500H2O + -llnl_gamma 8.2 + log_k 18.829 + delta_h -127.532 #kJ/mol #98sas/sho + -analytic 9.4866694E+2 1.5727663E-1 -4.8624208E+4 -3.4543173E+2 3.653927E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000H+ + 2.000SO4-2 = S2O3-2 + 2.000O2 + 1.000H2O + -llnl_gamma 4.7 + log_k -133.414 + delta_h 856.296 #kJ/mol #04chi + -analytic 1.7543425E+3 2.8241381E-1 -1.4584847E+5 -6.2953346E+2 6.6633819E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H+ + 2.000SO4-2 = S2O4-2 + 1.500O2 + 1.000H2O + -llnl_gamma 5.0 + log_k -118.282 + delta_h 761.149 #kJ/mol #04chi + -analytic 1.7105368E+3 2.7439703E-1 -1.3774623E+5 -6.1444789E+2 6.3811047E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H+ + 2.000SO4-2 = S2O6-2 + 0.500O2 + 1.000H2O + -llnl_gamma 4.7 + log_k -50.824 + delta_h 353.589 #kJ/mol #97asho/sas + -analytic 1.581889E+3 2.5151708E-1 -1.0765268E+5 -5.6979731E+2 5.6263157E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 2.000H+ + 2.000SO4-2 = S2O8-2 + 1.000H2O + -llnl_gamma 4.7 + log_k -22.380 + delta_h 194.179 #kJ/mol #97asho/sas + -analytic 1.5486009E+3 2.4379827E-1 -9.6001833E+4 -5.5802407E+2 5.2550472E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 1.000SeO3-2 = SeO4-2 + -llnl_gamma 4.7 + log_k 13.984 + delta_h -83.838 #kJ/mol #97asho/sas + -analytic -6.007863E+1 -1.0501225E-2 8.5380545E+3 2.1214066E+1 -3.4988989E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Sm+3 = Sm+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -47.959 + delta_h 326.954 #kJ/mol #97asho/sas + -analytic 2.6489572E+2 4.333311E-2 -3.1981354E+4 -9.2870498E+1 1.0039474E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Sm+3 = Sm+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -65.877 + delta_h 315.460 #kJ/mol #97asho/sas + -analytic -1.0011292E+2 -1.8166689E-2 -1.4758201E+4 3.5194252E+1 1.8363484E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO4-2 = SO3-2 + 0.500O2 + -llnl_gamma 4.5 + log_k -46.615 + delta_h 272.213 #kJ/mol #04chi + -analytic 9.671919E+1 1.4160755E-2 -2.0794683E+4 -3.3793084E+1 5.1632279E+5 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Tb+3 = Tb+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -80.211 + delta_h 519.284 #kJ/mol #97asho/sas + -analytic 2.5740756E+2 4.260087E-2 -4.0974481E+4 -9.0086045E+1 8.908254E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Tb+3 = Tb+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -30.766 + delta_h 115.296 #kJ/mol #97asho/sas + -analytic -1.1010325E+2 -1.9543153E-2 -3.2691106E+3 3.8507867E+1 7.4980676E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 2.000H+ + 1.000Tl+ = Tl+3 + 1.000H2O + -llnl_gamma 8.2 + log_k -0.282 + delta_h -88.585 #kJ/mol #Internal calculation + -analytic -4.0815388E+2 -6.7212309E-2 2.4460175E+4 1.4457796E+2 -1.0558311E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Tm+3 = Tm+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -59.833 + delta_h 403.343 #kJ/mol #97asho/sas + -analytic 2.4909332E+2 4.1165999E-2 -3.4445075E+4 -8.7029204E+1 8.6023434E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Tm+3 = Tm+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -73.647 + delta_h 363.428 #kJ/mol #97asho/sas + -analytic -1.138977E+2 -2.025512E-2 -1.5886523E+4 4.0041464E+1 4.3885574E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000UO2+2 = U+3 + 0.750O2 + 0.500H2O + -llnl_gamma 8.2 + log_k -65.060 + delta_h 377.959 #kJ/mol #97asho/sas + -analytic -1.10532E+2 -1.4518639E-2 -1.3646509E+4 4.0112255E+1 -3.2744519E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H+ + 1.000UO2+2 = U+4 + 0.500O2 + 1.000H2O + -llnl_gamma 11.6 + log_k -33.960 + delta_h 136.009 #kJ/mol #97asho/sas + -analytic -2.20067E+2 -3.4137081E-2 1.5178236E+3 7.8294708E+1 -2.258944E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000UO2+2 = UO2+ + 0.250O2 + 1.000H+ + -llnl_gamma 4.1 + log_k -20.024 + delta_h 133.821 #kJ/mol #97asho/sas + -analytic 7.6747052E+1 1.4647725E-2 -8.7698994E+3 -2.8561979E+1 -9.3249141E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO+2 = V+2 + 0.500O2 + -llnl_gamma 5.7 + log_k -41.545 + delta_h 254.628 #kJ/mol #97asho/sas + -analytic -1.8041743E+0 6.8849232E-4 -1.1973342E+4 8.7119862E-1 -1.7271697E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000VO+2 = V+3 + 0.250O2 + 0.500H2O + -llnl_gamma 8.2 + log_k -15.723 + delta_h 79.603 #kJ/mol #97asho/sas + -analytic -1.7305776E+2 -2.7610019E-2 5.6212935E+3 6.2132739E+1 -6.2497713E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 0.500H2O + 1.000VO+2 = VO2+ + 1.000H+ + -llnl_gamma 4.1 + log_k 4.581 + delta_h -17.379 #kJ/mol #97asho/sas + -analytic -1.2416778E+1 -2.7024561E-3 5.3806338E+3 2.854646E+0 -6.4950201E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Yb+3 = Yb+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -39.298 + delta_h 279.889 #kJ/mol #97asho/sas + -analytic 2.4719715E+2 4.082987E-2 -2.8159224E+4 -8.6573955E+1 8.8891177E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Yb+3 = Yb+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -93.280 + delta_h 473.623 #kJ/mol #97asho/sas + -analytic -1.1118408E+2 -1.9780747E-2 -2.1903921E+4 3.89954E+1 6.9017559E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + + +1.000Ag+ + 1.000HCO3- = Ag(CO3)- + 1.000H+ + -llnl_gamma 3.6 + log_k -7.625 + delta_h -7.695 #kJ/mol #97sve/sho + -analytic 8.4652298E+1 7.6902866E-3 -5.337793E+3 -3.2488587E+1 3.3102063E+5 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 2.000HCO3- = Ag(CO3)2-3 + 2.000H+ + -llnl_gamma 6.7 + log_k -18.473 + delta_h 1.186 #kJ/mol #97sve/sho + -analytic -4.5906538E+2 -8.6232054E-2 2.0926781E+4 1.650084E+2 -1.0835058E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 2.000HS- = Ag(HS)2- + -llnl_gamma 4.5 + log_k 17.586 + delta_h -101.091 #kJ/mol #01aki/zot + -analytic 1.0878197E+3 1.6776848E-1 -5.5051823E+4 -3.9447471E+2 3.5995886E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 2.000H2O = Ag(OH)2- + 2.000H+ + -llnl_gamma 3.6 + log_k -24.209 + delta_h 93.954 #kJ/mol #01aki/zot + -analytic -4.5566234E+2 -8.2107414E-2 2.0308393E+4 1.6433477E+2 -1.6726703E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 1.000Cl- = AgCl + -llnl_gamma 3.4 + log_k 3.272 + delta_h -17.432 #kJ/mol #01aki/zot + -analytic 7.1369537E+2 1.1107372E-1 -3.7903391E+4 -2.5933708E+2 2.249134E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 2.000Cl- = AgCl2- + -llnl_gamma 3.6 + log_k 5.170 + delta_h -23.043 #kJ/mol #01aki/zot, d'apres 97tag/zot + -analytic 1.0064142E+3 1.5935088E-1 -5.3662908E+4 -3.6576586E+2 3.2264161E+6 + #References = LogK/DGf: 01aki/zot, d'apres 97tag/zot; DHf/DHr: Internal calculation; S°: 01aki/zot, d'apres 97tag/zot; Cp: 01aki/zot, d'apres 97tag/zot; V°: 01aki/zot, d'apres 97tag/zot; + +1.000Ag+ + 3.000Cl- = AgCl3-2 + -llnl_gamma 4.7 + log_k 5.169 + delta_h -46.497 #kJ/mol #97sve/sho + -analytic 8.7084324E+2 1.3956023E-1 -4.8314277E+4 -3.1622045E+2 3.3094295E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 4.000Cl- = AgCl4-3 + -llnl_gamma 6.7 + log_k 3.855 + delta_h -67.726 #kJ/mol #97sve/sho + -analytic 8.4377933E+2 1.3674476E-1 -4.7784012E+4 -3.0721551E+2 3.534257E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 1.000F- = AgF + -llnl_gamma 3.4 + log_k 0.440 + delta_h 0.604 #kJ/mol #97sve/sho + -analytic 8.2473024E+2 1.2774339E-1 -4.5563615E+4 -2.9905499E+2 2.7055851E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 1.000H2AsO3- = AgH2AsO3 + -llnl_gamma 3.4 + log_k 1.220 + delta_h -12.252 #kJ/mol #Internal calculation + -analytic 5.3646667E+2 7.763305E-2 -2.7629822E+4 -1.9493049E+2 1.4774453E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ag+ + 1.000HS- = AgHS + -llnl_gamma 3.4 + log_k 13.606 + delta_h -74.337 #kJ/mol #01aki/zot + -analytic 7.3850076E+2 1.1292081E-1 -3.6606458E+4 -2.6768226E+2 2.3626982E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 1.000NO3- = AgNO3 + -llnl_gamma 3.4 + log_k -0.251 + delta_h -3.135 #kJ/mol #97sve/sho + -analytic 7.2343138E+2 1.0880051E-1 -4.1228559E+4 -2.6135699E+2 2.5664556E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 1.000H2O = AgO- + 2.000H+ + -llnl_gamma 3.6 + log_k -24.006 + delta_h 111.633 #kJ/mol #97asho/sas + -analytic -5.2357464E+2 -8.9983563E-2 2.3207407E+4 1.8971913E+2 -1.8568625E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ag+ + 1.000H2O = AgOH + 1.000H+ + -llnl_gamma 3.4 + log_k -11.898 + delta_h 49.628 #kJ/mol #01aki/zot + -analytic 7.5445166E+1 5.7286823E-3 -6.1926939E+3 -2.7927969E+1 7.3375436E+4 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Al+3 + 2.000H2O = Al(OH)2+ + 2.000H+ + -llnl_gamma 4.1 + log_k -10.589 + delta_h 111.289 #kJ/mol #Internal calculation + -analytic 2.5630181E+2 4.7243422E-2 -1.8938185E+4 -9.1587637E+1 8.1513615E+5 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Al+3 + 1.000H2AsO4- = AlAsO4 + 2.000H+ + -llnl_gamma 3.4 + log_k -8.064 + delta_h 65.458 #kJ/mol #Internal calculation + -analytic 8.0778909E+2 1.3844179E-1 -4.1721382E+4 -2.9797614E+2 1.7892139E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000F- = AlF+2 + -llnl_gamma 5.7 + log_k 6.980 + delta_h -0.345 #kJ/mol #Internal calculation + -analytic 8.4659791E+2 1.3829112E-1 -4.6152597E+4 -3.0616676E+2 2.8034192E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 2.000F- = AlF2+ + -llnl_gamma 4.1 + log_k 12.500 + delta_h 0.420 #kJ/mol #Internal calculation + -analytic 1.7120283E+3 2.7760279E-1 -9.3607268E+4 -6.1919505E+2 5.6734062E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 3.000F- = AlF3 + -llnl_gamma 3.4 + log_k 16.550 + delta_h 0.615 #kJ/mol #Internal calculation + -analytic 2.5654528E+3 4.1576045E-1 -1.4010996E+5 -9.2872848E+2 8.457982E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 4.000F- = AlF4- + -llnl_gamma 3.6 + log_k 18.930 + delta_h 0.824 #kJ/mol #Internal calculation + -analytic 2.6280395E+3 4.2423282E-1 -1.4521917E+5 -9.4932183E+2 8.9344986E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 1.000H2AsO3- = AlH2AsO3+2 + -llnl_gamma 5.7 + log_k 7.164 + delta_h -48.031 #kJ/mol #Internal calculation + -analytic 6.4522251E+2 9.4796064E-2 -3.1633531E+4 -2.3465209E+2 1.8141864E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000H2AsO4- = AlH2AsO4+2 + -llnl_gamma 5.7 + log_k 2.506 + delta_h -19.575 #kJ/mol #Internal calculation + -analytic 8.4061558E+2 1.2760548E-1 -4.602608E+4 -3.0453974E+2 2.825133E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000H2PO4- = AlH2PO4+2 + -llnl_gamma 5.7 + log_k 3.098 + #References = LogK/DGf: 79lan; + #References = LogK/DGf: 79lan; V°: Default value; + +1.000Al+3 + 1.000H4SiO4 = AlH3SiO4+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.380 + delta_h 77.382 #kJ/mol #Internal calculation + -analytic -3.3132499E+2 -1.8245217E-2 2.6363639E+4 1.1136446E+2 -2.6315445E+6 + #References = LogK/DGf: 01tag/sch, d'apres 98sal/pok; DHf/DHr: Internal calculation; S°: 01tag/sch, d'apres 98sal/pok; Cp: 01tag/sch, d'apres 98sal/pok; V°: 01tag/sch, d'apres 98sal/pok; + +1.000Al+3 + 1.000H2AsO4- = AlHAsO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k -0.495 + delta_h 11.152 #kJ/mol #Internal calculation + -analytic 7.51768E+2 1.1972157E-1 -3.8060438E+4 -2.7529241E+2 1.857061E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000H2PO4- = AlHPO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 0.188 + #References = LogK/DGf: 79lan; + #References = LogK/DGf: 79lan; V°: Default value; + +1.000Al+3 + 2.000H2O = AlO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -22.869 + delta_h 180.864 #kJ/mol #Internal calculation + -analytic -2.201906E+2 -3.328066E-2 4.1155923E+3 8.2151617E+1 -8.7459815E+5 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Al+3 + 1.000H2O = AlOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -4.950 + delta_h 49.758 #kJ/mol #Internal calculation + -analytic 1.3920886E+2 2.6837086E-2 -1.0311531E+4 -4.9976575E+1 5.4125401E+5 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Al+3 + 1.000SO4-2 = AlSO4+ + -llnl_gamma 4.1 + log_k 3.170 + delta_h 18.869 #kJ/mol #Internal calculation + -analytic 2.319305E+3 3.6143096E-1 -1.3493543E+5 -8.3585849E+2 8.6188682E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000H2AsO3- + 1.000H+ = As(OH)3 + -llnl_gamma 3.4 + log_k 9.256 + delta_h -28.176 #kJ/mol #Internal calculation + -analytic 1.4914569E+1 1.5860162E-2 4.9992557E+3 -8.7542089E+0 -4.8834429E+5 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +1.000H2AsO4- + 1.000H+ = AsO(OH)3 + -llnl_gamma 3.4 + log_k 2.302 + delta_h 11.049 #kJ/mol #08per/pok + -analytic 1.6315756E+2 4.0730166E-2 -7.354295E+3 -6.1578557E+1 3.5904024E+5 + #References = LogK/DGf: 08per/pok; DHf/DHr: 08per/pok; S°: Internal calculation; Cp: 08per/pok; V°: 08per/pok; + +1.000H2AsO4- = AsO4-3 + 2.000H+ + -llnl_gamma 6.7 + log_k -18.460 + delta_h 21.914 #kJ/mol #Internal calculation + -analytic -1.5040938E+3 -2.4299666E-1 8.2186503E+4 5.4182244E+2 -5.1803474E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Au+ + 2.000HS- = Au(HS)2- + -llnl_gamma 3.6 + log_k 31.536 + delta_h -167.409 #kJ/mol #01aki/zot + -analytic 9.7482705E+2 1.4920336E-1 -4.5421808E+4 -3.5238847E+2 3.2474545E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 2.000H2O = Au(OH)2- + 2.000H+ + -llnl_gamma 3.6 + log_k -5.719 + delta_h -13.559 #kJ/mol #01aki/zot + -analytic -3.9162935E+2 -6.8812553E-2 2.3233854E+4 1.3988933E+2 -1.5686842E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 1.000Cl- = AuCl + -llnl_gamma 3.4 + log_k 7.933 + delta_h -30.688 #kJ/mol #01aki/zot + -analytic 6.4840803E+2 1.0323678E-1 -3.2991689E+4 -2.3553665E+2 1.9751493E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 2.000Cl- = AuCl2- + -llnl_gamma 3.6 + log_k 9.581 + delta_h -50.195 #kJ/mol #01aki/zot + -analytic 4.850177E+2 9.8333461E-2 -2.0375966E+4 -1.8189895E+2 1.2163974E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 3.000Cl- = AuCl3-2 + -llnl_gamma 4.7 + log_k 9.328 + delta_h -47.873 #kJ/mol #97sve/sho + -analytic 8.3327508E+2 1.3522766E-1 -4.3093387E+4 -3.0328357E+2 2.7313161E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Au+3 + 4.000Cl- = AuCl4- + -llnl_gamma 3.6 + log_k -41.913 + delta_h 199.282 #kJ/mol #97sve/sho + -analytic 2.3945195E+3 3.9162328E-1 -1.4143708E+5 -8.7562963E+2 7.8115699E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Au+ + 1.000HS- = AuHS + -llnl_gamma 3.4 + log_k 26.016 + delta_h -134.682 #kJ/mol #01aki/zot + -analytic 8.1512795E+2 1.1760872E-1 -3.8667927E+4 -2.9300531E+2 2.7146552E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 1.000H2O = AuOH + 1.000H+ + -llnl_gamma 3.4 + log_k 11.023 + delta_h -77.054 #kJ/mol #01aki/zot + -analytic 3.6025163E+1 9.9488644E-4 2.6883304E+3 -1.3635646E+1 -5.108398E+4 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000B(OH)3 + 1.000H2O = B(OH)4- + 1.000H+ + -llnl_gamma 3.6 + log_k -9.241 + delta_h 14.069 #kJ/mol #95pok/sch + -analytic -5.1942755E+2 -7.8475735E-2 2.9291607E+4 1.8479529E+2 -1.948959E+6 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Ba+2 + 1.000HCO3- = Ba(HCO3)+ + -llnl_gamma 4.1 + log_k 1.034 + delta_h 20.309 #kJ/mol #95sho/kor + -analytic 9.2777449E+2 1.4836503E-1 -5.2385571E+4 -3.3565095E+2 3.1355311E+6 + #References = LogK/DGf: 95sho/kor; DHf/DHr: Internal calculation; S°: 95sho/kor; Cp: 95sho/kor; V°: 95sho/kor; + +1.000Ba+2 + 1.000Cl- = BaCl+ + -llnl_gamma 4.1 + log_k -0.485 + delta_h 12.964 #kJ/mol #97sve/sho + -analytic 8.0870585E+2 1.3328755E-1 -4.4762936E+4 -2.9445868E+2 2.6511313E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ba+2 + 1.000HCO3- = BaCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -7.667 + delta_h 31.514 #kJ/mol #97sve/sho + -analytic 6.6880501E+2 1.1124394E-1 -3.5057488E+4 -2.4693207E+2 1.685557E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ba+2 + 1.000F- = BaF+ + -llnl_gamma 4.1 + log_k -0.143 + delta_h 8.925 #kJ/mol #97sve/sho + -analytic 8.2520786E+2 1.3421019E-1 -4.5845176E+4 -3.0007594E+2 2.7483851E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Ba+2 = BaH2AsO3+ + -llnl_gamma 4.1 + log_k 1.463 + delta_h 0.131 #kJ/mol #Internal calculation + -analytic 5.5629609E+2 9.1454897E-2 -2.804701E+4 -2.0384441E+2 1.4551449E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ba+2 + 1.000H2O = BaOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -13.493 + delta_h 87.599 #kJ/mol #97asho/sas + -analytic 1.0781515E+2 1.7652517E-2 -8.3667656E+3 -3.9933627E+1 2.7062118E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 1.000Cl- = BeCl+ + -llnl_gamma 4.1 + log_k -4.835 + delta_h 165.918 #kJ/mol #97sve/sho + -analytic 1.4310169E+3 2.2804961E-1 -8.534077E+4 -5.1275703E+2 4.5489828E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 2.000Cl- = BeCl2 + -llnl_gamma 3.4 + log_k -5.683 + delta_h 201.449 #kJ/mol #97sve/sho + -analytic 1.6810887E+3 2.6952517E-1 -1.0259965E+5 -6.0096776E+2 5.6932583E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 1.000F- = BeF+ + -llnl_gamma 4.1 + log_k 0.482 + delta_h 115.257 #kJ/mol #97sve/sho + -analytic 1.2125467E+3 1.9395718E-1 -7.1425686E+4 -4.3427761E+2 3.9345435E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 2.000F- = BeF2 + -llnl_gamma 3.4 + log_k 4.592 + delta_h 111.529 #kJ/mol #97sve/sho + -analytic 1.8333684E+3 2.924234E-1 -1.0683969E+5 -6.5781928E+2 6.2323653E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 3.000F- = BeF3-1 + -llnl_gamma 3.6 + log_k 7.422 + delta_h 140.733 #kJ/mol #97sve/sho + -analytic 2.6366207E+3 4.1788361E-1 -1.5336719E+5 -9.4609783E+2 9.0371208E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 4.000F- = BeF4-2 + -llnl_gamma 4.7 + log_k 8.062 + delta_h 247.651 #kJ/mol #97sve/sho + -analytic 3.2813391E+3 5.1722122E-1 -1.9459206E+5 -1.1727283E+3 1.1291049E+7 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 1.000H2O = BeO + 2.000H+ + -llnl_gamma 3.4 + log_k -13.654 + delta_h 65.815 #kJ/mol #97asho/sas + -analytic 2.9000509E+2 4.7787226E-2 -1.8436811E+4 -1.0712824E+2 8.0113952E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 2.000H2O = BeO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -37.387 + delta_h 160.594 #kJ/mol #97asho/sas + -analytic -1.0015937E+3 -1.6503403E-1 4.4781085E+4 3.6295197E+2 -3.1011135E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 1.000H2O = BeOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.371 + delta_h 27.518 #kJ/mol #97asho/sas + -analytic 1.9780606E+2 2.9707874E-2 -1.3106122E+4 -7.1362992E+1 7.5618923E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000B(OH)3 + 4.000F- + 3.000H+ = BF4- + 3.000H2O + -llnl_gamma 3.6 + log_k 18.142 + delta_h -19.282 #kJ/mol #88sho/hel + -analytic 2.4399612E+3 3.8653494E-1 -1.3327937E+5 -8.8156088E+2 8.1178407E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Bi+3 + 1.000H2O = BiO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -3.297 + delta_h 77.925 #kJ/mol #97asho/sas + -analytic 1.445759E+2 2.3387314E-2 -4.953225E+3 -5.3188032E+1 -5.8864951E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Bi+3 + 2.000H2O = BiO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -21.092 + delta_h 191.082 #kJ/mol #97asho/sas + -analytic -2.4857743E+2 -4.4493069E-2 1.2352389E+4 9.044737E+1 -2.1765857E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Bi+3 + 1.000H2O = BiOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -1.098 + delta_h 17.221 #kJ/mol #97asho/sas + -analytic 9.2143326E+1 1.3281577E-2 -3.8937906E+3 -3.3858426E+1 -3.205222E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000Ca+2 = Ca(HCO3)+ + -llnl_gamma 4.1 + log_k 1.103 + delta_h -8.895 #kJ/mol #Internal calculation + -analytic 8.6860873E+2 1.45834E-1 -4.8281447E+4 -3.1673255E+2 3.0832388E+6 + #References = LogK/DGf: 82plu/bus; DHf/DHr: Internal calculation; S°: 99aki/zot; Cp: 99aki/zot; V°: 99aki/zot; + +1.000H2AsO4- + 1.000Ca+2 = CaAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -14.839 + delta_h 113.307 #kJ/mol #Internal calculation + -analytic 2.5836744E+2 3.8536457E-2 -1.5534129E+4 -9.4531204E+1 1.1707145E+5 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ca+2 + 1.000Cl- = CaCl+ + -llnl_gamma 4.1 + log_k -0.290 + delta_h 7.149 #kJ/mol #Internal calculation + -analytic 7.8430407E+2 1.2981085E-1 -4.3492573E+4 -2.8572525E+2 2.630012E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ca+2 + 2.000Cl- = CaCl2 + -llnl_gamma 3.4 + log_k -0.640 + delta_h -5.857 #kJ/mol #Internal calculation + -analytic 1.5621171E+3 2.5579554E-1 -8.5801168E+4 -5.6981877E+2 5.2211876E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Ca+2 = CaCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -7.107 + delta_h 29.530 #kJ/mol #82plu/bus + -analytic 6.9543261E+2 1.1632984E-1 -3.6152513E+4 -2.568442E+2 1.7402671E+6 + #References = LogK/DGf: 82plu/bus; DHf/DHr: 82plu/bus; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ca+2 + 1.000CrO4-2 = CaCrO4 + -llnl_gamma 3.4 + log_k 2.770 + #References = LogK/DGf: 00per/pal; + #References = LogK/DGf: 00per/pal; V°: Default value; + +1.000Ca+2 + 1.000F- = CaF+ + -llnl_gamma 4.1 + log_k 0.719 + delta_h 5.541 #kJ/mol #97sve/sho + -analytic 8.511268E+2 1.3865709E-1 -4.774151E+4 -3.0905513E+2 2.9436051E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Ca+2 = CaH2AsO3+ + -llnl_gamma 4.1 + log_k 1.745 + #References = LogK/DGf: 07mar/acc; + #References = LogK/DGf: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Ca+2 = CaH2AsO4+ + -llnl_gamma 4.1 + log_k 1.398 + delta_h -3.075 #kJ/mol #Internal calculation + -analytic 8.1838841E+2 1.309467E-1 -4.5283812E+4 -2.9716999E+2 2.771532E+6 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ca+2 + 1.000H2PO4- = CaH2PO4+ + -llnl_gamma 4.1 + log_k 1.500 + delta_h 7.776 #kJ/mol #Internal calculation + -analytic 9.219915E+2 1.4456366E-1 -4.9725452E+4 -3.3475874E+2 2.8024104E+6 + #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value; + +1.000H2AsO4- + 1.000Ca+2 = CaHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.080 + delta_h 9.480 #kJ/mol #Internal calculation + -analytic 8.5055958E+2 1.3673788E-1 -4.5214171E+4 -3.1174335E+2 2.4561239E+6 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ca+2 + 1.000H2PO4- = CaHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.370 + delta_h 17.564 #kJ/mol #Internal calculation + -analytic 9.1783632E+2 1.4456366E-1 -5.0236726E+4 -3.3475874E+2 2.8024104E+6 + #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value; + +1.000Ca+2 + 1.000H2O = CaOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -12.780 + delta_h 77.206 #kJ/mol #Internal calculation + -analytic 1.0904956E+2 1.8070217E-2 -8.9956024E+3 -4.0146268E+1 2.0390791E+5 + #References = LogK/DGf: 87gar/par; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ca+2 + 2.000H2PO4- = CaP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -11.010 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000Ca+2 + 1.000H2PO4- = CaPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -13.110 + delta_h 38.532 #kJ/mol #Internal calculation + -analytic 1.027777E+3 1.6138795E-1 -5.7688683E+4 -3.7631837E+2 3.1698751E+6 + #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value; + +1.000Ca+2 + 1.000SO4-2 = CaSO4 + -llnl_gamma 3.4 + log_k 2.310 + delta_h 4.292 #kJ/mol #Internal calculation + -analytic 1.7203418E+3 2.6573499E-1 -9.4255356E+4 -6.2356388E+2 5.4972996E+6 + #References = LogK/DGf: 53bell/geo; DHf/DHr: Internal calculation; S°: 97sve/sho; V°: Default value; + +2.000HCO3- + 1.000Cd+2 = Cd(CO3)2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -14.154 + #References = LogK/DGf: 91rai/fel; + #References = LogK/DGf: 91rai/fel; V°: Default value; + +1.000Cd+2 + 1.000H2PO4- = Cd(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.800 + #References = LogK/DGf: 01aya/mad; + #References = LogK/DGf: 01aya/mad; V°: Default value; + +1.000Cd+2 + 2.000HS- = Cd(HS)2 + -llnl_gamma 3.4 + log_k 14.430 + #References = LogK/DGf: 99wan/tes; + #References = LogK/DGf: 99wan/tes; V°: Default value; + +1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.440 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +2.000Cd+2 + 1.000H2O = Cd2OH+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -9.389 + delta_h 49.083 #kJ/mol #06bla/pia + -analytic 6.2345763E+2 9.4643708E-2 -3.5465811E+4 -2.27146E+2 1.7730814E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value; + +4.000Cd+2 + 4.000H2O = Cd4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -32.071 + delta_h 172.135 #kJ/mol #99yun/glu + -analytic 1.2576276E+3 1.8305398E-1 -7.4901342E+4 -4.5729405E+2 3.4213692E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99yun/glu; S°: 99yun/glu; V°: Default value; + +1.000Cd+2 + 1.000Cl- = CdCl+ + -llnl_gamma 4.2 + log_k 1.970 + delta_h -5.521 #kJ/mol #Internal calculation + -analytic 8.0941374E+2 1.3169372E-1 -4.4807639E+4 -2.9412307E+2 2.7882048E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97cro; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 2.000Cl- = CdCl2 + -llnl_gamma 3.4 + log_k 2.590 + delta_h -13.968 #kJ/mol #Internal calculation + -analytic 1.6082242E+3 2.6110472E-1 -8.8757332E+4 -5.8505711E+2 5.5022038E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 3.000Cl- = CdCl3- + -llnl_gamma 3.6 + log_k 2.400 + delta_h -29.073 #kJ/mol #Internal calculation + -analytic 1.6306008E+3 2.6642831E-1 -9.1424911E+4 -5.9316313E+2 5.9334367E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 4.000Cl- = CdCl4-2 + -llnl_gamma 4.7 + log_k 1.470 + delta_h -44.766 #kJ/mol #Internal calculation + -analytic 1.6152997E+3 2.6481815E-1 -9.1924992E+4 -5.877622E+2 6.2147176E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97cro; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Cd+2 = CdCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.627 + delta_h 19.000 #kJ/mol #Internal calculation + -analytic 9.2947675E+2 1.4440906E-1 -5.1233932E+4 -3.3885829E+2 2.8590686E+6 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97sve/sho; V°: Default value; + +1.000Cd+2 + 1.000F- = CdF+ + -llnl_gamma 4.1 + log_k 1.106 + delta_h 3.153 #kJ/mol #97sve/sho + -analytic 8.6861121E+2 1.3907226E-1 -4.8793251E+4 -3.1489979E+2 3.0119464E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 2.000F- = CdF2 + -llnl_gamma 3.4 + log_k 1.476 + delta_h -8.083 #kJ/mol #97sve/sho + -analytic 1.7659009E+3 2.8400307E-1 -9.8001744E+4 -6.4190901E+2 6.0413169E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Cd+2 = CdHCO3+ + -llnl_gamma 4.1 + log_k 1.503 + #References = LogK/DGf: 92sti/par; + #References = LogK/DGf: 92sti/par; V°: Default value; + +1.000Cd+2 + 1.000H2PO4- = CdHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -2.380 + #References = LogK/DGf: 01aya/mad; + #References = LogK/DGf: 01aya/mad; V°: Default value; + +1.000Cd+2 + 1.000HS- = CdHS+ + -llnl_gamma 4.1 + log_k 7.380 + #References = LogK/DGf: 99wan/tes; + #References = LogK/DGf: 99wan/tes; V°: Default value; + +1.000Cd+2 + 1.000H2O = CdO + 2.000H+ + -llnl_gamma 3.4 + log_k -20.900 + delta_h 114.907 #kJ/mol #Internal calculation + -analytic 2.3135612E+2 3.6942545E-2 -1.6677979E+4 -8.5723264E+1 4.2532116E+5 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 2.000H2O = CdO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -47.479 + delta_h 225.687 #kJ/mol #Internal calculation + -analytic -1.0618124E+3 -1.7572641E-1 4.7146387E+4 3.8400479E+2 -3.6978536E+6 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 1.000H2O = CdOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -10.080 + delta_h 54.808 #kJ/mol #Internal calculation + -analytic 1.628427E+2 2.3823902E-2 -1.1685009E+4 -5.9139489E+1 4.8918436E+5 + #References = LogK/DGf: 81bae/mes; DHf/DHr: Internal calculation; S°: 81bae/mes; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 2.000H2PO4- = CdP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -9.110 + #References = LogK/DGf: 06bla/pia; + #References = LogK/DGf: 06bla/pia; V°: Default value; + +1.000Cd+2 + 1.000S2O3-2 = CdS2O3 + -llnl_gamma 3.4 + log_k 2.459 + delta_h 5.405 #kJ/mol #74nau/ryz + -analytic 1.6514935E+3 2.5979507E-1 -9.0543449E+4 -5.992176E+2 5.3262174E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: Default value; + +1.000Cd+2 + 1.000SO4-2 = CdSO4 + -llnl_gamma 3.4 + log_k 3.440 + delta_h 8.700 #kJ/mol #97smi/mar + -analytic 1.7076121E+3 2.6709472E-1 -9.4180843E+4 -6.1854455E+2 5.5670231E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000Br- + 1.000Ce+3 = CeBr+2 + -llnl_gamma 5.7 + log_k 0.380 + delta_h 3.059 #kJ/mol #95haa/sho + -analytic 8.2693636E+2 1.3442496E-1 -4.6674351E+4 -3.0023838E+2 2.9184929E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000Cl- = CeCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.848 #kJ/mol #95haa/sho + -analytic 8.3468922E+2 1.3664559E-1 -4.7387513E+4 -3.0268064E+2 2.9150813E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000Cl- = CeCl2+ + -llnl_gamma 4.1 + log_k 0.056 + delta_h 20.694 #kJ/mol #95haa/sho + -analytic 1.5937584E+3 2.5971342E-1 -8.8187389E+4 -5.7961729E+2 5.2332427E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 3.000Cl- = CeCl3 + -llnl_gamma 3.4 + log_k -0.356 + delta_h 15.775 #kJ/mol #95haa/sho + -analytic 2.2998676E+3 3.7318479E-1 -1.2390763E+5 -8.3884602E+2 7.0909611E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 4.000Cl- = CeCl4- + -llnl_gamma 3.6 + log_k -0.695 + delta_h -2.036 #kJ/mol #95haa/sho + -analytic 1.7735343E+3 2.9974977E-1 -9.0032573E+4 -6.5292579E+2 4.7996758E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000ClO4- = CeClO4+2 + -llnl_gamma 5.7 + log_k 1.910 + delta_h -49.621 #kJ/mol #95haa/sho + -analytic 7.9640266E+2 1.2548206E-1 -4.4858634E+4 -2.8969731E+2 3.1458296E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ce+3 = CeCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.912 + delta_h -2.239 #kJ/mol #95haa/sho + -analytic 8.900406E+2 1.3994824E-1 -4.6675453E+4 -3.2598063E+2 2.5325842E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000F- = CeF+2 + -llnl_gamma 5.7 + log_k 4.262 + delta_h 23.074 #kJ/mol #95haa/sho + -analytic 9.2556754E+2 1.495782E-1 -5.2486689E+4 -3.3368596E+2 3.1844299E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000F- = CeF2+ + -llnl_gamma 4.1 + log_k 7.351 + delta_h 14.795 #kJ/mol #95haa/sho + -analytic 1.7515384E+3 2.8132984E-1 -9.6528041E+4 -6.3411697E+2 5.7577969E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 3.000F- = CeF3 + -llnl_gamma 3.4 + log_k 9.634 + delta_h -6.097 #kJ/mol #95haa/sho + -analytic 2.5476562E+3 4.0837596E-1 -1.3652068E+5 -9.2590071E+2 7.9287519E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 4.000F- = CeF4- + -llnl_gamma 3.6 + log_k 11.550 + delta_h -45.853 #kJ/mol #95haa/sho + -analytic 2.5036212E+3 3.9604127E-1 -1.3084986E+5 -9.1159773E+2 7.5035754E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000H2PO4- = CeH2PO4+2 + -llnl_gamma 5.7 + log_k 1.256 + delta_h -5.935 #kJ/mol #95haa/sho + -analytic 8.6782366E+2 1.3880304E-1 -4.9895403E+4 -3.1412249E+2 3.2600989E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ce+3 = CeHCO3+2 + -llnl_gamma 5.7 + log_k 1.936 + delta_h 8.888 #kJ/mol #95haa/sho + -analytic 8.8257868E+2 1.4152151E-1 -5.1013523E+4 -3.1862458E+2 3.2604524E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000IO3- = CeIO3+2 + -llnl_gamma 5.7 + log_k 1.900 + delta_h -21.162 #kJ/mol #95haa/sho + -analytic 8.2463979E+2 1.3171152E-1 -4.6619856E+4 -2.9919678E+2 3.0843409E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000NO3- = CeNO3+2 + -llnl_gamma 5.7 + log_k 0.655 + delta_h -26.590 #kJ/mol #95haa/sho + -analytic 7.961294E+2 1.2675899E-1 -4.5076893E+4 -2.8938314E+2 3.0206291E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000H2O = CeO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.403 + delta_h 150.615 #kJ/mol #95haa/sho + -analytic 2.2624881E+2 3.6751286E-2 -1.6043729E+4 -8.1353512E+1 1.3386529E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000H2O = CeO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -38.743 + delta_h 288.714 #kJ/mol #95haa/sho + -analytic -1.9736395E+2 -3.5045743E-2 1.3767915E+3 7.3297946E+1 -1.5039715E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000H2O = CeO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -26.135 + delta_h 229.099 #kJ/mol #95haa/sho + -analytic 2.0342286E+2 2.9017729E-2 -1.5131397E+4 -7.3209053E+1 -5.6071551E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000H2O = CeOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.413 + delta_h 84.925 #kJ/mol #95haa/sho + -analytic 1.6731019E+2 2.5871778E-2 -1.2481279E+4 -5.9044799E+1 4.0251243E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000SO4-2 = CeSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 18.642 #kJ/mol #95haa/sho + -analytic 1.647675E+3 2.6134652E-1 -8.9772115E+4 -5.9763452E+2 5.1586651E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 4.000F- + 5.000H+ = CF4 + 3.000H2O + -llnl_gamma 3.4 + log_k -26.879 + delta_h 243.525 #kJ/mol #01sch/sho + -analytic 3.822632E+3 6.0844151E-1 -2.2748636E+5 -1.3816038E+3 1.3401898E+7 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000Co+2 + 2.000HS- = Co(HS)2 + -llnl_gamma 3.4 + log_k 8.770 + #References = LogK/DGf: 74nau/ryz; + #References = LogK/DGf: 74nau/ryz; V°: Default value; + +1.000HCO3- + 1.000H+ = CO2 + 1.000H2O + -CO2_llnl_gamma + log_k 6.353 + delta_h -9.160 #kJ/mol #89cox/wag + -analytic 7.0323452E+2 1.1751607E-1 -3.9289514E+4 -2.5424663E+2 2.5757273E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +2.000Co+2 + 1.000H2O = Co2OH+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -9.830 + delta_h 30.030 #kJ/mol #98ply/zha + -analytic 6.5887348E+2 1.0286735E-1 -3.6579148E+4 -2.41762E+2 1.914615E+6 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: Default value; + +1.000HCO3- = CO3-2 + 1.000H+ + -llnl_gamma 4.5 + log_k -10.327 + delta_h 14.700 #kJ/mol #89cox/wag + -analytic -7.7058363E+2 -1.2433524E-1 4.2038783E+4 2.7739481E+2 -2.6727365E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +4.000Co+2 + 4.000H2O = Co4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -29.879 + delta_h 149.720 #kJ/mol #98ply/zha + -analytic 1.334282E+3 1.9950128E-1 -7.7947699E+4 -4.8652605E+2 3.7044363E+6 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Co+2 = CoAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.805 + delta_h 86.431 #kJ/mol #Internal calculation + -analytic 2.394843E+2 3.2348517E-2 -1.356988E+4 -8.7461179E+1 8.8585346E+4 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Co+2 = CoCl+ + -llnl_gamma 4.1 + log_k 0.570 + delta_h -2.167 #kJ/mol #Internal calculation + -analytic 8.0574795E+2 1.3135618E-1 -4.4524256E+4 -2.9329178E+2 2.7312211E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Co+2 = CoCl2 + -llnl_gamma 3.4 + log_k 0.020 + delta_h 4.070 #kJ/mol #89pan/sus + -analytic 1.7082442E+3 2.5831875E-1 -9.2266579E+4 -6.1993113E+2 5.1736747E+6 + #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value; + +3.000Cl- + 1.000Co+2 = CoCl3- + -llnl_gamma 3.6 + log_k -1.710 + delta_h 6.690 #kJ/mol #89pan/sus + -analytic 2.3905414E+3 3.6098211E-1 -1.2943697E+5 -8.6786921E+2 7.2662591E+6 + #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value; + +4.000Cl- + 1.000Co+2 = CoCl4-2 + -llnl_gamma 4.7 + log_k -2.090 + delta_h 22.570 #kJ/mol #89pan/sus + -analytic 3.1844022E+3 4.6364547E-1 -1.7210282E+5 -1.1528992E+3 9.3588435E+6 + #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value; + +1.000HCO3- + 1.000Co+2 = CoCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -6.097 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Co+2 + 1.000F- = CoF+ + -llnl_gamma 4.1 + log_k 1.500 + delta_h -0.619 #kJ/mol #Internal calculation + -analytic 8.5095726E+2 1.3786643E-1 -4.6822558E+4 -3.0934134E+2 2.8380526E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Co+2 = CoH2AsO4+ + -llnl_gamma 4.1 + log_k 0.068 + delta_h -5.168 #kJ/mol #Internal calculation + -analytic 8.1774725E+2 1.2785769E-1 -4.5499486E+4 -2.9684896E+2 2.7858819E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Co+2 = CoHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.236 + delta_h 7.924 #kJ/mol #Internal calculation + -analytic 8.9532258E+2 1.4279332E-1 -4.7685642E+4 -3.2795077E+2 2.6044691E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Co+2 = CoHCO3+ + -llnl_gamma 4.1 + log_k 1.893 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Co+2 + 1.000H2PO4- = CoHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.150 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Co+2 + 1.000HS- = CoHS+ + -llnl_gamma 4.1 + log_k 5.670 + #References = LogK/DGf: 74nau/ryz; + #References = LogK/DGf: 74nau/ryz; V°: Default value; + +1.000Co+2 + 1.000H2O = CoO + 2.000H+ + -llnl_gamma 3.4 + log_k -18.600 + delta_h 105.706 #kJ/mol #Internal calculation + -analytic 2.9103455E+2 4.7420593E-2 -2.0159159E+4 -1.0691499E+2 7.4631811E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 98ply/zha; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 + 2.000H2O = CoO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -46.419 + delta_h 214.484 #kJ/mol #Internal calculation + -analytic -1.0085439E+3 -1.6628697E-1 4.3266386E+4 3.6508701E+2 -3.2710279E+6 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 + 1.000H2O = CoOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -9.230 + delta_h 45.961 #kJ/mol #Internal calculation + -analytic 1.9896607E+2 3.0381269E-2 -1.3890784E+4 -7.2250041E+1 7.2128149E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 06bla/pia; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 + 1.000S2O3-2 = CoS2O3 + -llnl_gamma 3.4 + log_k 2.050 + #References = LogK/DGf: 51den/mon; + #References = LogK/DGf: 51den/mon; V°: Default value; + +1.000Co+2 + 1.000SO4-2 = CoSO4 + -llnl_gamma 3.4 + log_k 2.300 + delta_h 2.090 #kJ/mol #97smi/mar + -analytic 1.7249114E+3 2.7120654E-1 -9.4889872E+4 -6.2585255E+2 5.6377899E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- + 3.000H2O = Cr(OH)3(H2PO4)- + 3.000H+ + -llnl_gamma 3.6 + log_k -4.387 + delta_h 49.800 #kJ/mol #98zie/jon + -analytic 1.2583773E+3 1.8792529E-1 -6.9148474E+4 -4.5565683E+2 3.6111764E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- + 3.000H2O = Cr(OH)3(HPO4)-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -13.271 + delta_h 59.600 #kJ/mol #98zie/jon + -analytic 1.3662182E+3 2.0474959E-1 -7.6017113E+4 -4.9721646E+2 3.9786411E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- + 3.000H2O = Cr(OH)3(PO4)-3 + 5.000H+ + -llnl_gamma 6.7 + log_k -24.578 + delta_h 116.120 #kJ/mol #98zie/jon + -analytic 1.4798205E+3 2.2157389E-1 -8.5326103E+4 -5.387761E+2 4.3461058E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +1.000Cr+3 + 2.000H2PO4- + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + 5.000H+ + -llnl_gamma 9.6 + log_k -22.907 + delta_h 53.950 #kJ/mol #98zie/jon + -analytic 2.2228579E+3 3.3232464E-1 -1.2270758E+5 -8.1133415E+2 6.6055685E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.730 + delta_h 32.720 #kJ/mol #76del/hep + -analytic 1.7772105E+3 2.8561797E-1 -9.7804819E+4 -6.4784365E+2 5.5992793E+6 + #References = LogK/DGf: 76del/hep; DHf/DHr: 76del/hep; S°: Internal calculation; V°: Default value; + +2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 + 2.000H+ + -llnl_gamma 11.6 + log_k -5.000 + #References = LogK/DGf: 87rai/sas; + #References = LogK/DGf: 87rai/sas; V°: Default value; + +2.000CrO4-2 + 2.000H+ = Cr2O7-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 14.750 + delta_h -3.753 #kJ/mol #Internal calculation + -analytic 1.5883803E+3 2.5464846E-1 -8.7910255E+4 -5.72291E+2 5.4576283E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 + 4.000H+ + -llnl_gamma 15.9 + log_k -10.750 + #References = LogK/DGf: 87rai/sas; + #References = LogK/DGf: 87rai/sas; V°: Default value; + +1.000Br- + 1.000Cr+3 = CrBr+2 + -llnl_gamma 5.7 + log_k -0.657 + delta_h 22.708 #kJ/mol #76del/hep + -analytic 1.1396789E+3 1.8584154E-1 -6.2633494E+4 -4.147712E+2 3.613871E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76del/hep; S°: 76del/hep; V°: Default value; + +1.000Cl- + 1.000Cr+2 = CrCl+ + -llnl_gamma 4.1 + log_k 5.600 + delta_h -20.200 #kJ/mol #91all/bro + -analytic 9.6875417E+2 1.5500658E-1 -5.1412674E+4 -3.5220562E+2 3.0738836E+6 + #References = LogK/DGf: 91all/bro; DHf/DHr: 91all/bro; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Cr+3 = CrCl+2 + -llnl_gamma 5.7 + log_k 0.620 + delta_h 20.920 #kJ/mol #64sil/mar + -analytic 1.1354945E+3 1.8607133E-1 -6.2020191E+4 -4.1321968E+2 3.5690917E+6 + #References = LogK/DGf: 64sil/mar; DHf/DHr: 64sil/mar; S°: Internal calculation; V°: Default value; + +2.000Cl- + 1.000Cr+3 = CrCl2+ + -llnl_gamma 4.1 + log_k -0.710 + delta_h 20.920 #kJ/mol #64sil/mar + -analytic 1.7746396E+3 2.8873469E-1 -9.7135393E+4 -6.4634263E+2 5.6616761E+6 + #References = LogK/DGf: 64sil/mar; DHf/DHr: 64sil/mar; S°: Internal calculation; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- = CrH2PO4+2 + -llnl_gamma 5.7 + log_k 2.549 + #References = LogK/DGf: 76bae/mes; + #References = LogK/DGf: 76bae/mes; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- = CrHPO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 2.200 + #References = LogK/DGf: 71sil/mar; + #References = LogK/DGf: 71sil/mar; V°: Default value; + +1.000Cr+3 + 1.000H2O = CrO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -9.840 + delta_h 98.557 #kJ/mol #Internal calculation + -analytic 2.4494763E+2 3.9996447E-2 -1.5606442E+4 -8.8371338E+1 3.82342E+5 + #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cr+3 + 2.000H2O = CrO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -27.649 + delta_h 203.811 #kJ/mol #Internal calculation + -analytic -1.8395816E+2 -3.1185955E-2 1.3636037E+3 6.9029629E+1 -8.690201E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000CrO4-2 + 2.000H+ = CrO3Cl- + 1.000H2O + -llnl_gamma 3.6 + log_k 8.079 + delta_h 5.450 #kJ/mol #76del/hep + -analytic 2.1003121E+3 3.341181E-1 -1.159292E+5 -7.6039863E+2 6.9812054E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76del/hep; S°: 76del/hep; V°: Default value; + +1.000Cr+2 + 1.000H2O = CrOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.300 + delta_h 30.312 #kJ/mol #Internal calculation + -analytic 3.0621401E+2 4.9226503E-2 -1.7852153E+4 -1.1180383E+2 9.1890237E+5 + #References = LogK/DGf: 83mic/deb; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97sho/sas; + +1.000Cr+3 + 1.000H2O = CrOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -3.570 + delta_h 38.068 #kJ/mol #Internal calculation + -analytic 2.1069818E+2 3.2843472E-2 -1.3954747E+4 -7.5133861E+1 7.6965246E+5 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Br- + 1.000Cs+ = CsBr + -llnl_gamma 3.4 + log_k 0.022 + delta_h 7.047 #kJ/mol #97sve/sho + -analytic 6.4329525E+2 9.9917411E-2 -3.507016E+4 -2.335035E+2 1.9868963E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Cs+ = CsCl + -llnl_gamma 3.4 + log_k -0.126 + delta_h 9.828 #kJ/mol #97sve/sho + -analytic 5.3671436E+2 8.4469039E-2 -2.9379963E+4 -1.9485098E+2 1.658936E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cs+ + 1.000I- = CsI + -llnl_gamma 3.4 + log_k 0.982 + delta_h -1.802 #kJ/mol #97sve/sho + -analytic 5.4186632E+2 8.5368332E-2 -2.9035527E+4 -1.9709445E+2 1.6664255E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cs+ + 1.000H2O = CsOH + 1.000H+ + -llnl_gamma 3.4 + log_k -15.677 + delta_h 73.808 #kJ/mol #97asho/sas + -analytic 9.6099966E+0 -3.4983387E-3 -3.1138419E+3 -4.4683971E+0 -2.4387331E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+ + 2.000HS- = Cu(HS)2- + -llnl_gamma 3.6 + log_k 16.880 + delta_h -86.990 #kJ/mol #01aki/zot + -analytic 1.0004635E+3 1.5698231E-1 -4.9907153E+4 -3.6323305E+2 3.1822214E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Cu+2 + 4.000NH3 = Cu(NH3)4+2 + -llnl_gamma 5.7 + log_k 12.350 + delta_h -89.045 #kJ/mol #Internal calculation + -analytic 6.5057582E+2 7.6875372E-2 -3.4924197E+4 -2.3104929E+2 2.4629287E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+ + 2.000H2O = Cu(OH)2- + 2.000H+ + -llnl_gamma 3.6 + log_k -16.180 + delta_h -1.706 #kJ/mol #Internal calculation + -analytic -5.2739912E+2 -8.9213906E-2 2.9970322E+4 1.8602249E+2 -2.0448568E+6 + #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot; + +2.000Cu+2 + 1.000H2O = Cu2(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -6.400 + delta_h 24.661 #kJ/mol #Internal calculation + -analytic 6.2008255E+2 1.0193118E-1 -3.4301375E+4 -2.2751373E+2 1.8794074E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value; + +2.000Cu+2 + 2.000H2O = Cu2(OH)2+2 + 2.000H+ + -llnl_gamma 5.7 + log_k -10.429 + delta_h 73.916 #kJ/mol #Internal calculation + -analytic 6.1241256E+2 9.8814466E-2 -3.6135166E+4 -2.2289771E+2 1.8170106E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value; + +2.000Cu+ + 3.000HS- = Cu2S(HS)2-2 + 1.000H+ + -llnl_gamma 4.7 + log_k 29.300 + delta_h -227.531 #kJ/mol #Internal calculation + -analytic 2.310401E+3 3.4433543E-1 -1.1328672E+5 -8.414917E+2 6.9707811E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +3.000Cu+2 + 4.000H2O = Cu3(OH)4+2 + 4.000H+ + -llnl_gamma 5.7 + log_k -21.099 + delta_h 109.826 #kJ/mol #Internal calculation + -analytic 8.7687302E+2 1.4510498E-1 -5.2347836E+4 -3.2153519E+2 2.6631191E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value; + +1.000H2AsO4- + 1.000Cu+2 = CuAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -9.325 + delta_h 76.057 #kJ/mol #Internal calculation + -analytic 2.626085E+2 3.5517046E-2 -1.417144E+4 -9.5620344E+1 1.435021E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Cu+2 = CuCl+ + -llnl_gamma 4.1 + log_k 0.830 + delta_h 6.359 #kJ/mol #Internal calculation + -analytic 8.3390902E+2 1.3508055E-1 -4.6805032E+4 -3.0258003E+2 2.8753569E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Cu+ = CuCl + -llnl_gamma 3.4 + log_k 3.601 + delta_h -11.542 #kJ/mol #Internal calculation + -analytic 6.9682073E+2 1.1145574E-1 -3.6152888E+4 -2.5390327E+2 2.0511204E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +2.000Cl- + 1.000Cu+2 = CuCl2 + -llnl_gamma 3.4 + log_k 0.600 + delta_h 13.649 #kJ/mol #Internal calculation + -analytic 1.6510622E+3 2.675649E-1 -9.2495586E+4 -5.9955883E+2 5.6504478E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Cu+ = CuCl2- + -llnl_gamma 3.6 + log_k 4.813 + delta_h -1.390 #kJ/mol #Internal calculation + -analytic 9.3079811E+2 1.4943939E-1 -4.9495975E+4 -3.3804672E+2 2.8396618E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +3.000Cl- + 1.000Cu+2 = CuCl3- + -llnl_gamma 3.6 + log_k -1.280 + delta_h 21.876 #kJ/mol #Internal calculation + -analytic 1.6530328E+3 2.6875545E-1 -9.5508234E+4 -5.9905145E+2 6.0632175E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +3.000Cl- + 1.000Cu+ = CuCl3-2 + -llnl_gamma 4.7 + log_k 4.593 + delta_h -24.914 #kJ/mol #Internal calculation + -analytic 8.193345E+2 1.3272273E-1 -4.271742E+4 -2.9893153E+2 2.5466434E+6 + #References = LogK/DGf: 05liu/mcp; DHf/DHr: Internal calculation; S°: 05liu/mcp; Cp: 05liu/mcp; V°: 05liu/mcp; + +4.000Cl- + 1.000Cu+2 = CuCl4-2 + -llnl_gamma 4.7 + log_k -3.980 + delta_h 27.657 #kJ/mol #Internal calculation + -analytic 1.6468256E+3 2.6794928E-1 -9.7853149E+4 -5.9597272E+2 6.418291E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Cu+2 = CuCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.560 + delta_h 14.258 #kJ/mol #Internal calculation + -analytic 9.9493966E+2 1.4805279E-1 -5.3947417E+4 -3.6148134E+2 2.9122316E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000F- = CuF+ + -llnl_gamma 4.1 + log_k 1.580 + delta_h 12.707 #kJ/mol #Internal calculation + -analytic 9.0349519E+2 1.4391597E-1 -5.1152437E+4 -3.2670884E+2 3.125681E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Cu+2 = CuH2AsO3+ + -llnl_gamma 4.1 + log_k 7.054 + delta_h -46.255 #kJ/mol #Internal calculation + -analytic 6.4048484E+2 9.7287169E-2 -3.1510933E+4 -2.3336394E+2 1.8396872E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Cu+2 = CuH2AsO4+ + -llnl_gamma 4.1 + log_k 1.760 + delta_h -10.919 #kJ/mol #Internal calculation + -analytic 8.3708708E+2 1.3054439E-1 -4.626741E+4 -3.035613E+2 2.8512836E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cu+ + 1.000H2PO4- = CuH2PO4 + -llnl_gamma 3.4 + log_k 0.870 + delta_h 0.072 #kJ/mol #Internal calculation + -analytic 7.5823613E+2 1.1422404E-1 -4.0572783E+4 -2.7506678E+2 2.2485201E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000H2PO4- = CuH2PO4+ + -llnl_gamma 4.1 + log_k 1.140 + delta_h -5.145 #kJ/mol #Internal calculation + -analytic 8.9465654E+2 1.4956712E-1 -4.8399116E+4 -3.2681664E+2 2.925297E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Cu+2 = CuHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.241 + delta_h 4.151 #kJ/mol #Internal calculation + -analytic 9.0174788E+2 1.4276357E-1 -4.7805321E+4 -3.3001158E+2 2.611553E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Cu+2 = CuHCO3+ + -llnl_gamma 4.1 + log_k 1.840 + delta_h 8.599 #kJ/mol #Internal calculation + -analytic 8.9894429E+2 1.4805279E-1 -4.9182229E+4 -3.2696321E+2 2.9122316E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000H2PO4- = CuHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.960 + delta_h 18.002 #kJ/mol #Internal calculation + -analytic 9.8806849E+2 1.4956712E-1 -5.381304E+4 -3.5929014E+2 2.925297E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+ + 1.000HS- = CuHS + -llnl_gamma 3.4 + log_k 13.020 + delta_h -49.569 #kJ/mol #Internal calculation + -analytic 7.2536108E+2 1.135208E-1 -3.5911506E+4 -2.6274007E+2 2.1684359E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Cu+2 + 1.000NO2- = CuNO2+ + -llnl_gamma 4.1 + log_k 1.960 + delta_h -5.953 #kJ/mol #Internal calculation + -analytic 9.1084505E+2 1.4749544E-1 -4.978972E+4 -3.3134568E+2 3.0248667E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000NO3- = CuNO3+ + -llnl_gamma 4.1 + log_k 0.500 + delta_h -7.587 #kJ/mol #Internal calculation + -analytic 8.7788093E+2 1.4270004E-1 -4.7837024E+4 -3.2011378E+2 2.8996936E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000H2O = CuO + 2.000H+ + -llnl_gamma 3.4 + log_k -16.200 + delta_h 85.086 #kJ/mol #Internal calculation + -analytic -1.0822011E+2 -1.6681077E-2 2.3160756E+3 3.8279517E+1 -4.8841945E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 2.000H2O = CuO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -39.739 + delta_h 178.318 #kJ/mol #Internal calculation + -analytic -1.0320473E+3 -1.7100293E-1 4.7751868E+4 3.7311655E+2 -3.5664622E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 1.000H2O = CuOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.950 + delta_h 50.497 #kJ/mol #Internal calculation + -analytic 1.890945E+2 2.762379E-2 -1.290599E+4 -6.8113573E+1 5.8218861E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+ + 1.000H2O = CuOH + 1.000H+ + -llnl_gamma 3.4 + log_k -11.554 + delta_h 100.371 #kJ/mol #Internal calculation + -analytic -4.3706894E+2 -4.1362485E-2 2.5878517E+4 1.521298E+2 -2.2565364E+6 + #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Cu+2 + 1.000SO4-2 = CuSO4 + -llnl_gamma 3.4 + log_k 2.350 + delta_h 7.300 #kJ/mol #07pow/bro + -analytic 1.7631569E+3 2.7073846E-1 -9.6741831E+4 -6.3864188E+2 5.6201861E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: 07pow/bro; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Dy+3 = DyCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 13.769 #kJ/mol #95haa/sho + -analytic 8.3240863E+2 1.3607136E-1 -4.7252816E+4 -3.0188406E+2 2.9111383E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Dy+3 = DyCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 17.245 #kJ/mol #95haa/sho + -analytic 1.6092146E+3 2.6228645E-1 -8.9640045E+4 -5.8502399E+2 5.4069524E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Dy+3 = DyCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 8.709 #kJ/mol #95haa/sho + -analytic 2.3531665E+3 3.8293705E-1 -1.28118E+5 -8.5790828E+2 7.5363305E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Dy+3 = DyCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -14.298 #kJ/mol #95haa/sho + -analytic 2.2301636E+3 3.6217067E-1 -1.1943079E+5 -8.1506895E+2 6.9711743E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Dy+3 = DyCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.316 + delta_h -7.263 #kJ/mol #95haa/sho + -analytic 7.315151E+2 1.1890048E-1 -3.6613193E+4 -2.6980725E+2 1.8792604E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000F- = DyF+2 + -llnl_gamma 5.7 + log_k 4.702 + delta_h 23.183 #kJ/mol #95haa/sho + -analytic 9.253823E+2 1.4948314E-1 -5.2430694E+4 -3.3346924E+2 3.1781466E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 2.000F- = DyF2+ + -llnl_gamma 4.1 + log_k 8.231 + delta_h 12.519 #kJ/mol #95haa/sho + -analytic 1.773682E+3 2.8506199E-1 -9.8272824E+4 -6.4162663E+2 5.9406888E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 3.000F- = DyF3 + -llnl_gamma 3.4 + log_k 10.880 + delta_h -12.087 #kJ/mol #95haa/sho + -analytic 2.6024618E+3 4.1812809E-1 -1.4078719E+5 -9.4496254E+2 8.3741153E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 4.000F- = DyF4- + -llnl_gamma 3.6 + log_k 13.016 + delta_h -57.465 #kJ/mol #95haa/sho + -analytic 2.6223389E+3 4.1563419E-1 -1.3980552E+5 -9.5322278E+2 8.3874076E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000H2PO4- = DyH2PO4+2 + -llnl_gamma 5.7 + log_k 0.963 + delta_h -7.629 #kJ/mol #95haa/sho + -analytic 8.6571672E+2 1.3816819E-1 -4.9784834E+4 -3.1346699E+2 3.2610041E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Dy+3 = DyHCO3+2 + -llnl_gamma 5.7 + log_k 1.716 + delta_h 7.024 #kJ/mol #95haa/sho + -analytic 8.7431968E+2 1.4002734E-1 -5.0541692E+4 -3.1574421E+2 3.2404302E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000NO3- = DyNO3+2 + -llnl_gamma 5.7 + log_k 0.141 + delta_h -30.398 #kJ/mol #95haa/sho + -analytic 7.961357E+2 1.263429E-1 -4.5043095E+4 -2.8965159E+2 3.0344556E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000H2O = DyO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.110 + delta_h 145.698 #kJ/mol #95haa/sho + -analytic 1.990996E+2 3.2285768E-2 -1.4110305E+4 -7.1780024E+1 9.423573E+3 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 2.000H2O = DyO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -33.465 + delta_h 253.849 #kJ/mol #95haa/sho + -analytic -2.0472586E+2 -3.6571131E-2 3.1717495E+3 7.5993831E+1 -1.4681273E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 2.000H2O = DyO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.816 + delta_h 217.576 #kJ/mol #95haa/sho + -analytic 2.1912774E+2 3.193467E-2 -1.5630066E+4 -7.9103389E+1 -4.7159677E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000H2O = DyOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.827 + delta_h 79.083 #kJ/mol #95haa/sho + -analytic 1.4657461E+2 2.2386785E-2 -1.0793605E+4 -5.1784898E+1 2.9018627E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000SO4-2 = DySO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.765 #kJ/mol #95haa/sho + -analytic 1.6458401E+3 2.6071144E-1 -8.9289118E+4 -5.9710996E+2 5.0792162E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Er+3 = ErCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 12.603 #kJ/mol #95haa/sho + -analytic 8.267709E+2 1.350414E-1 -4.6756514E+4 -2.9993776E+2 2.8700268E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Er+3 = ErCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 15.374 #kJ/mol #95haa/sho + -analytic 1.5960661E+3 2.5983599E-1 -8.8471132E+4 -5.8051943E+2 5.3013751E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Er+3 = ErCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 5.091 #kJ/mol #95haa/sho + -analytic 2.3306282E+3 3.7922221E-1 -1.2590841E+5 -8.5040908E+2 7.3299763E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Er+3 = ErCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -20.785 #kJ/mol #95haa/sho + -analytic 2.1932292E+3 3.5535589E-1 -1.1597009E+5 -8.0257699E+2 6.6554688E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Er+3 = ErCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.169 + delta_h -8.973 #kJ/mol #95haa/sho + -analytic 7.3934807E+2 1.1995521E-1 -3.6987528E+4 -2.726604E+2 1.9072278E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000F- = ErF+2 + -llnl_gamma 5.7 + log_k 4.775 + delta_h 24.137 #kJ/mol #95haa/sho + -analytic 9.2009403E+2 1.4857257E-1 -5.2017702E+4 -3.3155175E+2 3.1339814E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 2.000F- = ErF2+ + -llnl_gamma 4.1 + log_k 8.377 + delta_h 13.054 #kJ/mol #95haa/sho + -analytic 1.7618247E+3 2.8294166E-1 -9.722175E+4 -6.3745052E+2 5.8319926E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 3.000F- = ErF3 + -llnl_gamma 3.4 + log_k 11.027 + delta_h -12.424 #kJ/mol #95haa/sho + -analytic 2.5806444E+3 4.1441324E-1 -1.387489E+5 -9.3746326E+2 8.1677607E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 4.000F- = ErF4- + -llnl_gamma 3.6 + log_k 13.236 + delta_h -60.342 #kJ/mol #95haa/sho + -analytic 2.6019423E+3 4.1141777E-1 -1.3733559E+5 -9.4648997E+2 8.1144668E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000H2PO4- = ErH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -9.794 #kJ/mol #95haa/sho + -analytic 8.6051563E+2 1.3715349E-1 -4.9285966E+4 -3.1171948E+2 3.2236335E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Er+3 = ErHCO3+2 + -llnl_gamma 5.7 + log_k 1.789 + delta_h 4.984 #kJ/mol #95haa/sho + -analytic 8.6600283E+2 1.3856784E-1 -4.9872894E+4 -3.1286712E+2 3.1926917E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000NO3- = ErNO3+2 + -llnl_gamma 5.7 + log_k 0.141 + delta_h -33.891 #kJ/mol #95haa/sho + -analytic 7.927088E+2 1.2553525E-1 -4.4610599E+4 -2.8862663E+2 3.00609E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000H2O = ErO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.963 + delta_h 143.738 #kJ/mol #95haa/sho + -analytic 2.0538278E+2 3.3284769E-2 -1.4754882E+4 -7.3889134E+1 9.3547614E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 2.000H2O = ErO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -32.586 + delta_h 246.957 #kJ/mol #95haa/sho + -analytic -2.033288E+2 -3.6358022E-2 2.7450948E+3 7.5806351E+1 -1.3513288E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 2.000H2O = ErO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.303 + delta_h 213.151 #kJ/mol #95haa/sho + -analytic 2.4297393E+2 3.5998582E-2 -1.7298243E+4 -8.7553844E+1 -2.9732541E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000H2O = ErOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.753 + delta_h 77.916 #kJ/mol #95haa/sho + -analytic 1.544774E+2 2.3623307E-2 -1.1540759E+4 -5.4472633E+1 3.7538483E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000SO4-2 = ErSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 20.059 #kJ/mol #95haa/sho + -analytic 1.6363931E+3 2.5910345E-1 -8.8832836E+4 -5.93635E+2 5.0547017E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Eu+2 = EuCl+ + -llnl_gamma 4.1 + log_k 0.321 + delta_h 8.611 #kJ/mol #95haa/sho + -analytic 8.7689506E+2 1.4309279E-1 -5.0463342E+4 -3.1772131E+2 3.2178048E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Eu+3 = EuCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 13.850 #kJ/mol #95haa/sho + -analytic 8.2381886E+2 1.3443405E-1 -4.6518752E+4 -2.988471E+2 2.8377488E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Eu+3 = EuCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 18.617 #kJ/mol #95haa/sho + -analytic 1.586592E+3 2.5819501E-1 -8.7693006E+4 -5.7710489E+2 5.2039826E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Eu+2 = EuCl2 + -llnl_gamma 3.4 + log_k 1.229 + delta_h 5.891 #kJ/mol #95haa/sho + -analytic 1.6456404E+3 2.6723431E-1 -9.4212135E+4 -5.964462E+2 6.0241784E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Eu+3 = EuCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 11.329 #kJ/mol #95haa/sho + -analytic 2.3076362E+3 3.7460743E-1 -1.2432308E+5 -8.418823E+2 7.1478968E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Eu+2 = EuCl3- + -llnl_gamma 3.6 + log_k 1.989 + delta_h -3.227 #kJ/mol #95haa/sho + -analytic 1.8618152E+3 3.0434568E-1 -1.0854038E+5 -6.7402308E+2 7.227567E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Eu+3 = EuCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -9.682 #kJ/mol #95haa/sho + -analytic 2.162032E+3 3.5015272E-1 -1.1348488E+5 -7.9130521E+2 6.3462771E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Eu+2 = EuCl4-2 + -llnl_gamma 4.7 + log_k 2.824 + delta_h -19.999 #kJ/mol #95haa/sho + -analytic 1.9170037E+3 3.1639376E-1 -1.1392737E+5 -6.9342549E+2 7.9504144E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Eu+3 = EuCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.389 + delta_h -6.221 #kJ/mol #95haa/sho + -analytic 7.2456447E+2 1.1771851E-1 -3.6310253E+4 -2.6721069E+2 1.8604703E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 1.000F- = EuF+ + -llnl_gamma 4.1 + log_k -1.382 + delta_h 17.118 #kJ/mol #95haa/sho + -analytic 9.0224796E+2 1.4533379E-1 -5.2675251E+4 -3.2649336E+2 3.3422815E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000F- = EuF+2 + -llnl_gamma 5.7 + log_k 4.482 + delta_h 23.440 #kJ/mol #95haa/sho + -analytic 9.1672326E+2 1.4780566E-1 -5.1731083E+4 -3.3048155E+2 3.1070255E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 2.000F- = EuF2+ + -llnl_gamma 4.1 + log_k 7.791 + delta_h 14.031 #kJ/mol #95haa/sho + -analytic 1.7496083E+3 2.8072232E-1 -9.629651E+4 -6.3330421E+2 5.7367563E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 2.000F- = EuF2 + -llnl_gamma 3.4 + log_k -2.031 + delta_h 17.703 #kJ/mol #95haa/sho + -analytic 1.8014988E+3 2.9000999E-1 -1.037089E+5 -6.5304941E+2 6.5579213E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 3.000F- = EuF3 + -llnl_gamma 3.4 + log_k 10.294 + delta_h -9.114 #kJ/mol #95haa/sho + -analytic 2.5564081E+3 4.0979859E-1 -1.3701081E+5 -9.2893697E+2 7.9856874E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 3.000F- = EuF3- + -llnl_gamma 3.6 + log_k -2.461 + delta_h 3.810 #kJ/mol #95haa/sho + -analytic 1.8653716E+3 3.0178505E-1 -1.1030874E+5 -6.752568E+2 7.3823052E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 4.000F- = EuF4- + -llnl_gamma 3.6 + log_k 12.283 + delta_h -52.158 #kJ/mol #95haa/sho + -analytic 2.5367132E+3 4.0101848E-1 -1.3298987E+5 -9.2332008E+2 7.7116648E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 4.000F- = EuF4-2 + -llnl_gamma 4.7 + log_k -2.743 + delta_h -37.366 #kJ/mol #95haa/sho + -analytic 2.0277941E+3 3.2467814E-1 -1.223425E+5 -7.3336069E+2 8.6805859E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000H2PO4- = EuH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -6.925 #kJ/mol #95haa/sho + -analytic 8.5703935E+2 1.365667E-1 -4.9058683E+4 -3.1037824E+2 3.1854205E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Eu+3 = EuHCO3+2 + -llnl_gamma 5.7 + log_k 1.642 + delta_h 8.441 #kJ/mol #95haa/sho + -analytic 8.6819194E+2 1.3879695E-1 -4.9995921E+4 -3.135832E+2 3.173181E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000NO3- = EuNO3+2 + -llnl_gamma 5.7 + log_k 0.874 + delta_h -32.212 #kJ/mol #95haa/sho + -analytic 7.8647336E+2 1.2464865E-1 -4.410107E+4 -2.8615291E+2 2.9530008E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000H2O = EuO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.329 + delta_h 148.075 #kJ/mol #95haa/sho + -analytic 2.0540483E+2 3.3157682E-2 -1.4653418E+4 -7.393347E+1 4.1876472E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 2.000H2O = EuO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -34.491 + delta_h 261.329 #kJ/mol #95haa/sho + -analytic -2.0723013E+2 -3.70037E-2 3.064962E+3 7.6925014E+1 -1.4982582E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 2.000H2O = EuO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.402 + delta_h 222.296 #kJ/mol #95haa/sho + -analytic 3.2667111E+2 4.9590314E-2 -2.1368229E+4 -1.1847893E+2 -1.796434E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000H2O = EuOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.900 + delta_h 80.374 #kJ/mol #95haa/sho + -analytic 1.5033655E+2 2.2846479E-2 -1.1163238E+4 -5.3013995E+1 3.1763476E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000SO4-2 = EuSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 20.264 #kJ/mol #95haa/sho + -analytic 1.6444111E+3 2.6038061E-1 -8.9254622E+4 -5.965293E+2 5.0770112E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000HCO3- + 1.000Fe+2 = Fe(CO3)2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -13.690 + delta_h -10.381 #kJ/mol #Internal calculation + -analytic 1.6792284E+3 2.4369047E-1 -8.9983963E+4 -6.1370659E+2 4.8722416E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +3.000HCO3- + 1.000Fe+3 = Fe(CO3)3-3 + 3.000H+ + -llnl_gamma 6.7 + log_k -6.990 + delta_h 99.714 #kJ/mol #Internal calculation + -analytic 2.5008215E+3 3.6873638E-1 -1.3830388E+5 -9.035391E+2 7.2778669E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +1.000Fe+2 + 2.000HS- = Fe(HS)2 + -llnl_gamma 3.4 + log_k 6.450 + delta_h -36.849 #kJ/mol #Internal calculation + -analytic 1.6097838E+3 2.5928191E-1 -8.6158019E+4 -5.8625995E+2 5.2446031E+6 + #References = LogK/DGf: 99dav/phi; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +1.000Fe+3 + 4.000H2O = Fe(OH)4- + 4.000H+ + -llnl_gamma 3.6 + log_k -21.599 + delta_h 144.981 #kJ/mol #Internal calculation + -analytic -4.4734751E+2 -4.7980357E-2 2.2242675E+4 1.5702037E+2 -2.0520918E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 99dia/sch; Cp: 99dia/sch; V°: 99dia/sch; + +2.000Fe+3 + 2.000H2O = Fe2(OH)2+4 + 2.000H+ + -llnl_gamma 11.6 + log_k -2.919 + delta_h 56.480 #kJ/mol #76bae/mes + -analytic 9.4112378E+2 1.4793483E-1 -5.080159E+4 -3.4182891E+2 2.4954882E+6 + #References = LogK/DGf: 07ste; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Fe+3 = FeAsO4 + 2.000H+ + -llnl_gamma 3.4 + log_k -4.427 + delta_h 42.544 #kJ/mol #Internal calculation + -analytic 7.6692268E+2 1.286338E-1 -3.6919314E+4 -2.8354545E+2 1.3992939E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+2 = FeAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -10.980 + delta_h 85.100 #kJ/mol #Internal calculation + -analytic 2.4918312E+2 3.4100103E-2 -1.3982901E+4 -9.0834786E+1 1.1856227E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Fe+2 = FeCl+ + -llnl_gamma 4.1 + log_k -0.160 + delta_h 21.550 #kJ/mol #17bbla + -analytic 8.1211677E+2 1.3182173E-1 -4.6121049E+4 -2.9424044E+2 2.7725958E+6 + #References = LogK/DGf: 04chi; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Fe+3 = FeCl+2 + -llnl_gamma 5.7 + log_k 1.520 + delta_h 22.480 #kJ/mol #17bbla + -analytic 8.1446136E+2 1.3244719E-1 -4.5719767E+4 -2.9481007E+2 2.7025962E+6 + #References = LogK/DGf: 00tag/dia; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Fe+3 = FeCl2+ + -llnl_gamma 4.1 + log_k 0.700 + delta_h 22.180 #kJ/mol #17bbla + -analytic 1.8008994E+3 2.8747657E-1 -9.8237163E+4 -6.5463736E+2 5.6390473E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +2.000Cl- + 1.000Fe+2 = FeCl2 + -llnl_gamma 3.4 + log_k -1.740 + delta_h 9.900 #kJ/mol #17bbla + -analytic 1.6056093E+3 2.6112556E-1 -8.8964995E+4 -5.8478902E+2 5.352141E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Fe+2 = FeCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.140 + delta_h 14.400 #kJ/mol #17bbla + -analytic 9.6797705E+2 1.4816163E-1 -5.2932711E+4 -3.5269684E+2 2.9309121E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000HCO3- + 1.000Fe+3 + 1.000H2O = FeCO3OH + 2.000H+ + -llnl_gamma 3.4 + log_k -9.970 + delta_h 117.425 #kJ/mol #Internal calculation + -analytic 1.2362718E+3 1.7456198E-1 -7.0518618E+4 -4.4424638E+2 3.3328111E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +1.000CrO4-2 + 1.000Fe+3 = FeCrO4+ + -llnl_gamma 4.1 + log_k 7.800 + delta_h 19.100 #kJ/mol #96bbar/pal + -analytic 1.8410071E+3 2.9366358E-1 -1.0087752E+5 -6.6638727E+2 5.9126379E+6 + #References = LogK/DGf: 96bbar/pal; DHf/DHr: 96bbar/pal; S°: Internal calculation; V°: Default value; + +1.000F- + 1.000Fe+2 = FeF+ + -llnl_gamma 4.1 + log_k 1.430 + delta_h 0.150 #kJ/mol #Internal calculation + -analytic 8.7588021E+2 1.4031975E-1 -4.8713414E+4 -3.1783355E+2 2.983037E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Fe+3 = FeF+2 + -llnl_gamma 5.7 + log_k 6.000 + delta_h 20.833 #kJ/mol #Internal calculation + -analytic 9.0322119E+2 1.4595368E-1 -5.0109776E+4 -3.2568688E+2 2.9532789E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Fe+3 = FeH2AsO3+2 + -llnl_gamma 5.7 + log_k 7.485 + delta_h -47.156 #kJ/mol #Internal calculation + -analytic 6.8616294E+2 1.0108806E-1 -3.5091161E+4 -2.4860989E+2 2.1377436E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+2 = FeH2AsO4+ + -llnl_gamma 4.1 + log_k 2.966 + delta_h -20.323 #kJ/mol #Internal calculation + -analytic 8.1737644E+2 1.2787919E-1 -4.4686367E+4 -2.9663802E+2 2.7870083E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+3 = FeH2AsO4+2 + -llnl_gamma 5.7 + log_k 4.433 + delta_h -26.990 #kJ/mol #Internal calculation + -analytic 8.8043405E+2 1.3378978E-1 -4.8973376E+4 -3.1805421E+2 3.1443056E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Fe+2 + 1.000H2PO4- = FeH2PO4+ + -llnl_gamma 4.1 + log_k 2.693 + #References = LogK/DGf: 72bnri, 76smi/mar; + #References = LogK/DGf: 72bnri, 76smi/mar; V°: Default value; + +1.000Fe+3 + 1.000H2PO4- = FeH2PO4+2 + -llnl_gamma 5.7 + log_k 5.423 + #References = LogK/DGf: 72cnri; + #References = LogK/DGf: 72cnri; V°: Default value; + +1.000H2AsO4- + 1.000Fe+2 = FeHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.435 + delta_h 3.862 #kJ/mol #Internal calculation + -analytic 8.922345E+2 1.4212095E-1 -4.7342096E+4 -3.2674036E+2 2.5993348E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+3 = FeHAsO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 3.142 + delta_h -13.135 #kJ/mol #Internal calculation + -analytic 7.6208755E+2 1.2019393E-1 -3.7827178E+4 -2.7879052E+2 1.9504073E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Fe+3 + 1.000H2PO4- = FeHPO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 3.674 + delta_h -29.668 #kJ/mol #Internal calculation + -analytic 1.1187466E+3 1.7919302E-1 -5.8323604E+4 -4.0866759E+2 3.4082733E+6 + #References = LogK/DGf: 65lah; DHf/DHr: Internal calculation; S°: 65lah; V°: Default value; + +1.000Fe+2 + 1.000H2PO4- = FeHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.608 + #References = LogK/DGf: 72bnri; + #References = LogK/DGf: 72bnri; V°: Default value; + +1.000Fe+2 + 1.000SO4-2 + 1.000H+ = FeHSO4+ + -llnl_gamma 4.1 + log_k 1.740 + delta_h 9.900 #kJ/mol #17bbla + -analytic 1.6672948E+3 2.7084729E-1 -9.2726074E+4 -6.0568868E+2 5.6388667E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000Fe+3 + 1.000SO4-2 + 1.000H+ = FeHSO4+2 + -llnl_gamma 5.7 + log_k 2.480 + delta_h 75.275 #kJ/mol #Internal calculation + -analytic 1.9214938E+3 3.0036436E-1 -1.0795639E+5 -6.9314293E+2 6.1031625E+6 + #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +1.000Fe+2 + 1.000H2O = FeO + 2.000H+ + -llnl_gamma 3.4 + log_k -20.600 + delta_h 119.662 #kJ/mol #76bae/mes + -analytic 2.757701E+2 4.4685331E-2 -1.9853544E+4 -1.0126803E+2 6.6470377E+5 + #References = LogK/DGf: 04chi; DHf/DHr: 76bae/mes; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+3 + 1.000H2O = FeO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -5.482 + delta_h 79.606 #kJ/mol #97asho/sas + -analytic 2.2228976E+2 3.6463475E-2 -1.2122623E+4 -8.0531597E+1 1.1438653E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 + 1.000H2O = FeOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -9.500 + delta_h 55.228 #kJ/mol #76bae/mes + -analytic 1.7937208E+2 2.6856943E-2 -1.2823594E+4 -6.4847214E+1 5.8594887E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+3 + 1.000H2O = FeOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.190 + delta_h 35.903 #kJ/mol #Internal calculation + -analytic 1.6031592E+2 2.5129678E-2 -9.500017E+3 -5.7463507E+1 3.6045404E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 + 1.000H2PO4- = FePO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.626 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000Fe+3 + 1.000SO4-2 = FeSO4+ + -llnl_gamma 4.1 + log_k 4.250 + delta_h 26.000 #kJ/mol #17bbla + -analytic 1.9864742E+3 3.0036436E-1 -1.0858073E+5 -7.1784203E+2 6.1031625E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000Fe+2 + 1.000SO4-2 = FeSO4 + -llnl_gamma 3.4 + log_k 2.440 + delta_h 8.400 #kJ/mol #17bbla + -analytic 1.7511722E+3 2.7084729E-1 -9.6362144E+4 -6.343748E+2 5.6388667E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000Ga+3 + 2.000H2O = Ga(OH)2+ + 2.000H+ + -llnl_gamma 4.5 + log_k -7.268 + delta_h 74.711 #kJ/mol #Internal calculation + -analytic -9.7674606E+2 -1.7926158E-1 4.552318E+4 3.6401659E+2 -2.7108582E+6 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Ga+3 + 3.000H2O = Ga(OH)3 + 3.000H+ + -llnl_gamma 3.0 + log_k -11.920 + delta_h 104.965 #kJ/mol #Internal calculation + -analytic -9.8690073E+2 -1.8511743E-1 4.4260148E+4 3.6880384E+2 -2.7430059E+6 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Ga+3 + 4.000H2O = Ga(OH)4- + 4.000H+ + -llnl_gamma 4.5 + log_k -15.628 + delta_h 106.332 #kJ/mol #99dia/sch + -analytic -1.8266759E+3 -3.0879955E-1 9.1339288E+4 6.7065764E+2 -5.5767401E+6 + #References = LogK/DGf: 99dia/sch; DHf/DHr: Internal calculation; S°: 99dia/sch; Cp: 99dia/sch; V°: 99dia/sch; + +1.000Ga+3 + 1.000H2O = GaOH+2 + 1.000H+ + -llnl_gamma 4.5 + log_k -2.835 + delta_h 93.041 #kJ/mol #Internal calculation + -analytic 1.8100825E+2 1.3489432E-2 -1.6127449E+4 -5.7474004E+1 7.5047489E+5 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Cl- + 1.000Gd+3 = GdCl+2 + -llnl_gamma 5.7 + log_k -0.053 + delta_h 17.566 #kJ/mol #95haa/sho + -analytic 8.2950543E+2 1.3564605E-1 -4.697037E+4 -3.008982E+2 2.8526503E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Gd+3 = GdCl2+ + -llnl_gamma 4.1 + log_k -0.392 + delta_h 23.706 #kJ/mol #95haa/sho + -analytic 1.5973242E+3 2.6028079E-1 -8.85279E+4 -5.8089252E+2 5.2434454E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Gd+3 = GdCl3 + -llnl_gamma 3.4 + log_k -0.804 + delta_h 18.662 #kJ/mol #95haa/sho + -analytic 2.3149591E+3 3.7577743E-1 -1.252585E+5 -8.4411579E+2 7.202813E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Gd+3 = GdCl4- + -llnl_gamma 3.6 + log_k -1.216 + delta_h 1.144 #kJ/mol #95haa/sho + -analytic 2.1881619E+3 3.548776E-1 -1.1556892E+5 -8.0028772E+2 6.4621406E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Gd+3 = GdCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.837 + delta_h -2.086 #kJ/mol #95haa/sho + -analytic 7.1908844E+2 1.1724372E-1 -3.6132332E+4 -2.6524021E+2 1.8335566E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Gd+3 = GdF+2 + -llnl_gamma 5.7 + log_k 4.254 + delta_h 23.825 #kJ/mol #95haa/sho + -analytic 9.2101056E+2 1.4871324E-1 -5.1990387E+4 -3.3213595E+2 3.1228141E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Gd+3 = GdF2+ + -llnl_gamma 4.1 + log_k 7.636 + delta_h 13.872 #kJ/mol #95haa/sho + -analytic 1.7545637E+3 2.8176509E-1 -9.6640709E+4 -6.351671E+2 5.7672646E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Gd+3 = GdF3 + -llnl_gamma 3.4 + log_k 10.212 + delta_h -8.818 #kJ/mol #95haa/sho + -analytic 2.5627899E+3 4.1096846E-1 -1.3757853E+5 -9.3116996E+2 8.0405975E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Gd+3 = GdF4- + -llnl_gamma 3.6 + log_k 12.275 + delta_h -49.536 #kJ/mol #95haa/sho + -analytic 2.533651E+3 4.0125059E-1 -1.3317191E+5 -9.22027E+2 7.746864E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000H2PO4- = GdH2PO4+2 + -llnl_gamma 5.7 + log_k 0.662 + delta_h -1.961 #kJ/mol #95haa/sho + -analytic 8.6271852E+2 1.3781235E-1 -4.9548692E+4 -3.1236771E+2 3.1979764E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Gd+3 = GdHCO3+2 + -llnl_gamma 5.7 + log_k 1.341 + delta_h 12.861 #kJ/mol #95haa/sho + -analytic 8.7799849E+2 1.4065642E-1 -5.068545E+4 -3.1707409E+2 3.1988302E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000NO3- = GdNO3+2 + -llnl_gamma 5.7 + log_k 0.060 + delta_h -22.742 #kJ/mol #95haa/sho + -analytic 7.9153491E+2 1.2589502E-1 -4.4742719E+4 -2.8783539E+2 2.959031E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000H2O = GdO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.704 + delta_h 152.790 #kJ/mol #95haa/sho + -analytic 2.0571741E+2 3.3390773E-2 -1.4454678E+4 -7.4196819E+1 -2.6705238E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 2.000H2O = GdO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -34.793 + delta_h 266.622 #kJ/mol #95haa/sho + -analytic -2.3182252E+2 -4.0290979E-2 5.0145592E+3 8.5454736E+1 -1.7092838E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 2.000H2O = GdO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.630 + delta_h 226.672 #kJ/mol #95haa/sho + -analytic 1.8449651E+2 2.593141E-2 -1.3404324E+4 -6.6630496E+1 -7.1354051E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000H2O = GdOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.274 + delta_h 84.714 #kJ/mol #95haa/sho + -analytic 1.4769897E+2 2.2670571E-2 -1.0811226E+4 -5.2221149E+1 2.4412255E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000SO4-2 = GdSO4+ + -llnl_gamma 4.1 + log_k 3.348 + delta_h 22.358 #kJ/mol #95haa/sho + -analytic 1.6475836E+3 2.6116032E-1 -8.9472694E+4 -5.977727E+2 5.079554E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ge(OH)4 = GeO(OH)3- + 1.000H+ + -llnl_gamma 4.5 + log_k -9.309 + delta_h 27.364 #kJ/mol #98pok/sch + -analytic -2.3900693E+2 -5.2430713E-2 9.7373534E+3 8.8864806E+1 -6.41759E+5 + #References = LogK/DGf: 98pok/sch; DHf/DHr: Internal calculation; S°: 98pok/sch; Cp: 98pok/sch; V°: 98pok/sch; + +3.000H2AsO3- + 6.000HS- + 8.000H+ = H2As3S6- + 9.000H2O + -llnl_gamma 3.6 + log_k 100.884 + delta_h -503.405 #kJ/mol #Internal calculation + -analytic 5.1888519E+3 8.3909978E-1 -2.5779944E+5 -1.8854132E+3 1.7054239E+7 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000CrO4-2 + 2.000H+ = H2CrO4 + -llnl_gamma 3.4 + log_k 6.320 + delta_h 39.595 #kJ/mol #Internal calculation + -analytic 1.3545765E+3 2.1151373E-1 -7.6293881E+4 -4.8721707E+2 4.4587595E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O + 0.666666666666667H+ = H2N2O2 + -llnl_gamma 3.4 + log_k -35.639 + delta_h 210.897 #kJ/mol #97asho/sas + -analytic 5.37306E+2 8.1090449E-2 -4.026654E+4 -1.9437679E+2 1.6805592E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- = H2P2O7-2 + 1.000H2O + -llnl_gamma 4.7 + log_k -1.761 + delta_h 24.397 #kJ/mol #Internal calculation + -analytic 1.1707091E+2 1.9088425E-2 -9.8580261E+3 -4.0391015E+1 7.5435483E+5 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- + 1.000H2PO4- + 2.000H+ = H2PO3F + 1.000H2O + -llnl_gamma 3.4 + log_k 3.725 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000HS- + 1.000H+ = H2S + -llnl_gamma 3.4 + log_k 6.989 + delta_h -22.300 #kJ/mol #89cox/wag + -analytic 7.4840577E+2 1.1981793E-1 -4.1347022E+4 -2.703232E+2 2.7054536E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000S2O3-2 + 2.000H+ = H2S2O3 + -llnl_gamma 3.4 + log_k 2.320 + delta_h 22.917 #kJ/mol #Internal calculation + -analytic 1.4978525E+3 2.381435E-1 -8.4048925E+4 -5.4206627E+2 5.0379569E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000S2O4-2 + 2.000H+ = H2S2O4 + -llnl_gamma 3.4 + log_k 2.800 + delta_h 20.193 #kJ/mol #Internal calculation + -analytic 1.5238155E+3 2.4187869E-1 -8.5504151E+4 -5.5133604E+2 5.1465525E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +4.000HS- + 2.000Sb(OH)3 + 4.000H+ = H2Sb2S4 + 6.000H2O + -llnl_gamma 3.4 + log_k 58.081 + delta_h -307.718 #kJ/mol #Internal calculation + -analytic 2.6641369E+3 4.3670693E-1 -1.2861198E+5 -9.7061511E+2 8.6076208E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000SeO3-2 + 2.000H+ = H2SeO3 + -llnl_gamma 3.4 + log_k 9.859 + delta_h 1.856 #kJ/mol #97asho/sas + -analytic 1.5653292E+3 2.4888806E-1 -8.681006E+4 -5.6508583E+2 5.3117488E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H4SiO4 = H2SiO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -23.270 + delta_h 75.000 #kJ/mol #92gre/fug + -analytic 1.8444997E+2 9.7943151E-3 -1.169742E+4 -6.9072336E+1 -4.3719491E+4 + #References = LogK/DGf: 01fel/cho; DHf/DHr: 92gre/fug; S°: Internal calculation; V°: Default value; + +1.000SO3-2 + 2.000H+ = H2SO3 + -llnl_gamma 3.4 + log_k 9.030 + delta_h 21.452 #kJ/mol #Internal calculation + -analytic 1.2947646E+3 2.1816377E-1 -7.3029819E+4 -4.6771779E+2 4.5780383E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +1.000VO2+ + 2.000H2O = H2VO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -7.084 + delta_h 47.506 #kJ/mol #97asho/sas + -analytic -2.1038168E+2 -4.1213894E-2 6.4158857E+3 7.9915055E+1 -3.2698691E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +3.000H2AsO3- + 6.000HS- + 9.000H+ = H3As3S6 + 9.000H2O + -llnl_gamma 3.4 + log_k 104.464 + delta_h -520.971 #kJ/mol #Internal calculation + -analytic 5.1998117E+3 8.4127029E-1 -2.5689763E+5 -1.8896477E+3 1.700323E+7 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000H2AsO4- + 1.000H+ = H3AsO4 + -llnl_gamma 3.4 + log_k 2.302 + delta_h 11.056 #kJ/mol #Internal calculation + -analytic 1.6315873E+2 4.0730166E-2 -7.3546434E+3 -6.1578557E+1 3.5904024E+5 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +2.000H2PO4- + 1.000H+ = H3P2O7- + 1.000H2O + -llnl_gamma 3.6 + log_k 0.489 + delta_h 26.523 #kJ/mol #Internal calculation + -analytic 8.3061274E+2 1.3309825E-1 -4.8202369E+4 -2.996259E+2 2.9574473E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO2- + 1.000H+ = H3PO2 + -llnl_gamma 3.4 + log_k 1.969 + delta_h 4.727 #kJ/mol #97asho/sas + -analytic 6.8841428E+2 1.0842507E-1 -3.7571028E+4 -2.4947228E+2 2.1818556E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO3- + 1.000H+ = H3PO3 + -llnl_gamma 3.4 + log_k 1.777 + delta_h 4.700 #kJ/mol #97asho/sas + -analytic 7.1612589E+2 1.1249268E-1 -3.9032552E+4 -2.5960426E+2 2.2579962E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO4- + 1.000H+ = H3PO4 + -llnl_gamma 3.4 + log_k 2.140 + delta_h 8.480 #kJ/mol #92gre/fug + -analytic 7.1025826E+2 1.120357E-1 -3.9337244E+4 -2.5690319E+2 2.3206747E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: 92gre/fug; S°: Internal calculation; Cp: 89bsho/hel; V°: 89bsho/hel; + +1.000VO2+ + 2.000H2O = H3VO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.265 + delta_h 35.811 #kJ/mol #97asho/sas + -analytic 3.0523392E+2 4.1966796E-2 -1.8681863E+4 -1.0878304E+2 9.6218428E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- + 2.000H+ = H4P2O7 + 1.000H2O + -llnl_gamma 3.4 + log_k 1.489 + delta_h 39.160 #kJ/mol #92gre/fug + -analytic 1.6126525E+3 2.5529404E-1 -9.1325765E+4 -5.8281122E+2 5.436486E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: 92gre/fug; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Al+3 + 2.000H2O = HAlO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -16.419 + delta_h 144.671 #kJ/mol #Internal calculation + -analytic 3.0111681E+2 5.3614646E-2 -2.3398929E+4 -1.0760033E+2 9.9640736E+5 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +3.000H2AsO3- + 6.000HS- + 7.000H+ = HAs3S6-2 + 9.000H2O + -llnl_gamma 4.7 + log_k 92.977 + delta_h -475.787 #kJ/mol #Internal calculation + -analytic 4.2493503E+3 6.9212628E-1 -2.0833961E+5 -1.5448174E+3 1.4097958E+7 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000H2AsO4- = HAsO4-2 + 1.000H+ + -llnl_gamma 4.7 + log_k -6.960 + delta_h 4.299 #kJ/mol #Internal calculation + -analytic -7.549673E+2 -1.2127731E-1 4.1238812E+4 2.7249295E+2 -2.5259568E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 2.000H2O = HBeO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -23.240 + delta_h 89.448 #kJ/mol #97asho/sas + -analytic -1.7137505E+2 -3.4273976E-2 1.1241032E+3 6.2929524E+1 -1.005633E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Bi+3 + 2.000H2O = HBiO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -8.191 + delta_h 129.295 #kJ/mol #97asho/sas + -analytic 9.1087347E+1 1.0428909E-2 -6.7213732E+2 -3.3966638E+1 -1.4298866E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000BrO- + 1.000H+ = HBrO + -llnl_gamma 3.4 + log_k 8.576 + delta_h -18.890 #kJ/mol #97asho/sas + -analytic 7.253877E+2 1.1480283E-1 -3.8836477E+4 -2.6179657E+2 2.4016072E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 2.000H2O = HCdO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -33.299 + delta_h 156.473 #kJ/mol #Internal calculation + -analytic -3.516615E+2 -6.1079417E-2 1.0635961E+4 1.2688406E+2 -1.1615318E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000H+ = HCl + -llnl_gamma 3.4 + log_k -0.710 + delta_h -12.298 #kJ/mol #Internal calculation + -analytic 4.7680511E+2 9.0813234E-2 -2.5457077E+4 -1.770237E+2 1.673506E+6 + #References = LogK/DGf: 97tag/zot; DHf/DHr: Internal calculation; S°: 99aki/zot, d'apres 97tag/zot; Cp: 99aki/zot, d'apres 97tag/zot; V°: 99aki/zot, d'apres 97tag/zot; + +1.000ClO- + 1.000H+ = HClO + -llnl_gamma 3.4 + log_k 7.550 + delta_h -13.281 #kJ/mol #97asho/sas + -analytic 7.2521759E+2 1.1476363E-1 -3.9121335E+4 -2.617481E+2 2.4008143E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ClO2- + 1.000H+ = HClO2 + -llnl_gamma 3.4 + log_k 1.979 + delta_h 14.650 #kJ/mol #97asho/sas + -analytic 7.8823545E+2 1.2433371E-1 -4.4591826E+4 -2.8450347E+2 2.6864106E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CN- + 1.000H+ = HCN + -llnl_gamma 3.4 + log_k 9.236 + delta_h -43.612 #kJ/mol #93sho/mck + -analytic 6.7984466E+2 1.0836107E-1 -3.6475991E+4 -2.458413E+2 2.4661422E+6 + #References = LogK/DGf: 93sho/mck; DHf/DHr: Internal calculation; S°: 93sho/mck; Cp: 93sho/mck; V°: 93sho/mck; + +1.000Co+2 + 2.000H2O = HCoO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -31.699 + delta_h 139.444 #kJ/mol #Internal calculation + -analytic -1.951837E+2 -3.7858926E-2 7.0808385E+2 7.1116015E+1 -3.1778511E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cr+3 + 2.000H2O = HCrO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -16.189 + delta_h 154.240 #kJ/mol #97asho/sas + -analytic 3.6735811E+2 5.8200917E-2 -2.3439453E+4 -1.3253915E+2 5.0453384E+5 + #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CrO4-2 + 1.000H+ = HCrO4- + -llnl_gamma 3.6 + log_k 6.520 + delta_h 7.379 #kJ/mol #97asho/sas + -analytic 8.4378626E+2 1.3502887E-1 -4.740433E+4 -3.0371949E+2 2.9338263E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 2.000H2O = HCuO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -26.599 + delta_h 139.437 #kJ/mol #Internal calculation + -analytic -1.9630819E+0 -4.8454332E-3 -4.8866403E+3 -7.6413323E-1 -4.3655109E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- + 1.000H+ = HF + -llnl_gamma 3.4 + log_k 3.208 + delta_h 13.871 #kJ/mol #89bsho/hel + -analytic 6.685259E+2 1.0837656E-1 -3.7235003E+4 -2.4153097E+2 2.2142404E+6 + #References = LogK/DGf: 89bsho/hel; DHf/DHr: Internal calculation; S°: 89bsho/hel; Cp: 89bsho/hel; V°: 89bsho/hel; + +2.000F- + 1.000H+ = HF2- + -llnl_gamma 3.6 + log_k 2.630 + delta_h 20.783 #kJ/mol #88sho/hel + -analytic 7.3983285E+2 1.1859498E-1 -4.0367651E+4 -2.6775612E+2 2.2558792E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Fe+3 + 2.000H2O = HFeO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -14.299 + delta_h 150.624 #kJ/mol #Internal calculation + -analytic 2.8403883E+2 4.3661342E-2 -1.6755709E+4 -1.0274206E+2 -8.2526659E+4 + #References = LogK/DGf: 07ste; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 + 2.000H2O = HFeO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -31.929 + delta_h 152.120 #kJ/mol #Internal calculation + -analytic -2.1867164E+2 -4.1451824E-2 2.1450309E+3 7.9872634E+1 -5.0962263E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 1.000H2O = HfO+2 + 2.000H+ + -llnl_gamma 5.7 + log_k -2.402 + delta_h 73.943 #kJ/mol #97asho/sas + -analytic 2.3087962E+2 3.8441027E-2 -1.3351566E+4 -8.2329949E+1 3.3408399E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 2.000H2O = HfO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -10.669 + delta_h 101.647 #kJ/mol #97asho/sas + -analytic 6.3229225E+2 1.055366E-1 -3.8059279E+4 -2.2939535E+2 1.8532929E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 1.000H2O = HfOH+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -0.203 + delta_h 28.209 #kJ/mol #97asho/sas + -analytic 2.0533269E+2 3.2551789E-2 -1.3507144E+4 -7.2442957E+1 8.2823499E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 2.000HS- = Hg(HS)2 + -llnl_gamma 3.4 + log_k 39.759 + delta_h -194.111 #kJ/mol #Internal calculation + -analytic 1.5703288E+3 2.4882753E-1 -7.6284095E+4 -5.687611E+2 5.1969865E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000Hg+2 + 2.000H2O = Hg(OH)2 + 2.000H+ + -llnl_gamma 3.4 + log_k -6.074 + delta_h 50.266 #kJ/mol #Internal calculation + -analytic 2.5504881E+2 3.4576584E-2 -1.5730388E+4 -9.1319729E+1 6.4825247E+5 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 12bla; Cp: 05bes/app; V°: 05bes/app; + +1.000HCO3- + 1.000Hg+2 + 1.000H2O = Hg(OH)CO3- + 2.000H+ + -llnl_gamma 3.6 + log_k -5.095 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg2+2 + 1.000H2O = Hg2(OH)+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.000 + #References = LogK/DGf: 76bae/mes; + #References = LogK/DGf: 76bae/mes; V°: Default value; + +2.000Hg+2 + 1.000H2O = Hg2(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -3.330 + delta_h 12.803 #kJ/mol #76bae/mes + -analytic 5.8590903E+2 8.7693177E-2 -3.1204346E+4 -2.1362369E+2 1.5888227E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value; + +3.000Hg+2 + 3.000H2O = Hg3(OH)3+3 + 3.000H+ + -llnl_gamma 8.2 + log_k -6.420 + #References = LogK/DGf: 76bae/mes; + #References = LogK/DGf: 76bae/mes; V°: Default value; + +1.000Hg+2 + 1.000Cl- = HgCl+ + -llnl_gamma 4.1 + log_k 7.210 + delta_h -32.683 #kJ/mol #Internal calculation + -analytic 8.3901966E+2 1.3660176E-1 -4.524016E+4 -3.0460641E+2 2.9270363E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Hg+2 = HgCl2 + -llnl_gamma 3.4 + log_k 13.980 + delta_h -72.022 #kJ/mol #Internal calculation + -analytic 1.628757E+3 2.6423967E-1 -8.7765028E+4 -5.9148558E+2 5.7245444E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +3.000Cl- + 1.000Hg+2 = HgCl3- + -llnl_gamma 3.6 + log_k 15.060 + delta_h -87.739 #kJ/mol #Internal calculation + -analytic 1.7509172E+3 2.8619069E-1 -9.6316803E+4 -6.3530984E+2 6.5688689E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +4.000Cl- + 1.000Hg+2 = HgCl4-2 + -llnl_gamma 4.7 + log_k 15.420 + delta_h -109.351 #kJ/mol #Internal calculation + -analytic 1.6653929E+3 2.7781643E-1 -9.2970913E+4 -6.0481699E+2 6.7205484E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Hg+2 = HgCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k 1.050 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000F- + 1.000Hg+2 = HgF+ + -llnl_gamma 4.1 + log_k 1.667 + delta_h -0.202 #kJ/mol #97sve/sho + -analytic 8.7968696E+2 1.4114389E-1 -4.9515774E+4 -3.1881056E+2 3.0980316E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Hg+2 = HgHCO3+ + -llnl_gamma 4.1 + log_k 5.380 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg+2 + 1.000H2PO4- = HgHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k 1.587 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg+2 + 1.000H2O = HgOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.400 + delta_h 30.174 #kJ/mol #Internal calculation + -analytic 2.5448996E+2 3.8721267E-2 -1.6514553E+4 -9.0978336E+1 9.8455322E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 1.000Cl- + 1.000H2O = HgOHCl + 1.000H+ + -llnl_gamma 3.4 + log_k 4.060 + delta_h 0.005 #kJ/mol #76bae/mes + -analytic 9.4079578E+2 1.4495159E-1 -5.0409798E+4 -3.406853E+2 2.8557973E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value; + +1.000Hg+2 + 1.000H2PO4- = HgPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -3.962 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg+2 + 2.000HS- = HgS(HS)- + 1.000H+ + -llnl_gamma 3.6 + log_k 33.628 + delta_h -176.127 #kJ/mol #Internal calculation + -analytic 1.0519057E+3 1.673117E-1 -4.8800229E+4 -3.8143431E+2 3.4978895E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000Hg+2 + 2.000HS- = HgS2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k 25.328 + #References = LogK/DGf: 63sch/wid; + #References = LogK/DGf: 63sch/wid; V°: Default value; + +1.000Hg + 1.000HSO5- + 1.000H+ = HgSO4 + 1.000H2O + -llnl_gamma 3.4 + log_k 39.255 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hf+4 + 2.000H2O = HHfO2+ + 3.000H+ + -llnl_gamma 4.1 + log_k -5.978 + delta_h 67.509 #kJ/mol #97asho/sas + -analytic 6.1003011E+2 9.6257534E-2 -3.8336254E+4 -2.1878112E+2 2.2430609E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 3.000H2O = HHfO3- + 5.000H+ + -llnl_gamma 3.6 + log_k -17.176 + delta_h 131.409 #kJ/mol #97asho/sas + -analytic 8.7243783E+1 9.1189023E-3 -1.190634E+4 -2.8625359E+1 3.2241806E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 2.000H2O = HHgO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -21.099 + delta_h 92.387 #kJ/mol #Internal calculation + -analytic -3.9741873E+2 -6.8982004E-2 1.8309097E+4 1.428694E+2 -1.6039648E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 + 2.000H2O = HInO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -12.428 + delta_h 141.752 #kJ/mol #97asho/sas + -analytic 2.4945689E+2 3.7724642E-2 -1.374409E+4 -9.0375438E+1 -3.0281458E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000IO- + 1.000H+ = HIO + -llnl_gamma 3.4 + log_k 10.629 + delta_h -30.480 #kJ/mol #97asho/sas + -analytic 6.4143044E+2 1.0206306E-1 -3.3047826E+4 -2.3170884E+2 2.0409398E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000IO3- + 1.000H+ = HIO3 + -llnl_gamma 3.4 + log_k 0.806 + delta_h 9.868 #kJ/mol #97asho/sas + -analytic 7.1654677E+2 1.1308546E-1 -4.0076957E+4 -2.594041E+2 2.3859365E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 2.000H2O = HMnO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -34.785 + delta_h 165.700 #kJ/mol #97asho/sas + -analytic -3.4178178E+2 -5.8907129E-2 9.9726351E+3 1.2301493E+2 -1.1805526E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000MoO4-2 + 1.000H+ = HMoO4- + -llnl_gamma 3.6 + log_k 4.398 + delta_h 4.211 #kJ/mol #97asho/sas + -analytic 7.9784108E+2 1.2859409E-1 -4.5530162E+4 -2.8764328E+2 2.9050439E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O = HN2O2- + 0.333333333333333H+ + -llnl_gamma 3.6 + log_k -42.676 + delta_h 228.610 #kJ/mol #97asho/sas + -analytic -2.4262613E+2 -4.1231924E-2 1.457473E+3 8.7665055E+1 -8.5036888E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NbO3- + 1.000H+ = HNbO3 + -llnl_gamma 3.4 + log_k 7.110 + delta_h -5.781 #kJ/mol #97asho/sas + -analytic 9.7366392E+2 1.5468766E-1 -5.4365139E+4 -3.5110892E+2 3.4191788E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 2.000H2O = HNiO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -31.499 + delta_h 128.446 #kJ/mol #Internal calculation + -analytic -1.5708374E+2 -3.1961335E-2 -1.8863724E+3 5.7311697E+1 -3.3200996E+4 + #References = LogK/DGf: 12bla; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NO2- + 1.000H+ = HNO2 + -llnl_gamma 3.4 + log_k 3.225 + delta_h -14.668 #kJ/mol #97asho/sas + -analytic 6.440201E+2 1.0196703E-1 -3.477125E+4 -2.3381749E+2 2.1328321E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NO3- + 1.000H+ = HNO3 + -llnl_gamma 3.4 + log_k -1.303 + delta_h 16.890 #kJ/mol #97asho/sas + -analytic 7.1469679E+2 1.1228921E-1 -4.0454654E+4 -2.5890435E+2 2.3867115E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Ho+3 = HoCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 14.019 #kJ/mol #95haa/sho + -analytic 8.30936E+2 1.3592313E-1 -4.7056266E+4 -3.0142634E+2 2.8866931E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Ho+3 = HoCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 17.744 #kJ/mol #95haa/sho + -analytic 1.6030059E+3 2.6130157E-1 -8.9033175E+4 -5.8291466E+2 5.3400537E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Ho+3 = HoCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 9.832 #kJ/mol #95haa/sho + -analytic 2.3395084E+3 3.8054766E-1 -1.2692279E+5 -8.5314333E+2 7.4093196E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Ho+3 = HoCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -12.427 #kJ/mol #95haa/sho + -analytic 2.2089413E+3 3.5855886E-1 -1.1752471E+5 -8.0770811E+2 6.7660298E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ho+3 = HoCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.243 + delta_h -7.432 #kJ/mol #95haa/sho + -analytic 7.2948334E+2 1.1872287E-1 -3.6463635E+4 -2.6909442E+2 1.8697064E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Ho+3 = HoF+2 + -llnl_gamma 5.7 + log_k 4.775 + delta_h 22.390 #kJ/mol #95haa/sho + -analytic 9.235634E+2 1.4924318E-1 -5.2178725E+4 -3.3290883E+2 3.1543171E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Ho+3 = HoF2+ + -llnl_gamma 4.1 + log_k 8.377 + delta_h 11.307 #kJ/mol #95haa/sho + -analytic 1.7668683E+3 2.8396018E-1 -9.7562456E+4 -6.3933872E+2 5.8735722E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Ho+3 = HoF3 + -llnl_gamma 3.4 + log_k 11.027 + delta_h -13.048 #kJ/mol #95haa/sho + -analytic 2.5885864E+3 4.1573881E-1 -1.394832E+5 -9.4019803E+2 8.2471101E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Ho+3 = HoF4- + -llnl_gamma 3.6 + log_k 13.163 + delta_h -57.927 #kJ/mol #95haa/sho + -analytic 2.5952669E+3 4.1115742E-1 -1.3747882E+5 -9.4382861E+2 8.1655564E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000H2PO4- = HoH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -7.549 #kJ/mol #95haa/sho + -analytic 8.6398893E+2 1.3798258E-1 -4.956159E+4 -3.1290317E+2 3.2354506E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ho+3 = HoHCO3+2 + -llnl_gamma 5.7 + log_k 1.716 + delta_h 7.399 #kJ/mol #95haa/sho + -analytic 8.740395E+2 1.400801E-1 -5.0409954E+4 -3.1571845E+2 3.2189952E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000NO3- = HoNO3+2 + -llnl_gamma 5.7 + log_k 0.215 + delta_h -29.818 #kJ/mol #95haa/sho + -analytic 7.9393802E+2 1.2608632E-1 -4.4812801E+4 -2.8888958E+2 3.0068565E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000H2O = HoO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.036 + delta_h 145.778 #kJ/mol #95haa/sho + -analytic 2.0182629E+2 3.2811956E-2 -1.4241552E+4 -7.2768876E+1 1.624869E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 2.000H2O = HoO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -33.465 + delta_h 254.473 #kJ/mol #95haa/sho + -analytic -2.0577818E+2 -3.6606642E-2 3.3101648E+3 7.6324873E+1 -1.4877272E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 2.000H2O = HoO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.523 + delta_h 216.527 #kJ/mol #95haa/sho + -analytic 2.1580819E+2 3.1415206E-2 -1.5301138E+4 -7.7913743E+1 -4.9642473E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000H2O = HoOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.753 + delta_h 79.039 #kJ/mol #95haa/sho + -analytic 1.4826432E+2 2.2747286E-2 -1.0866063E+4 -5.240166E+1 2.9420983E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000SO4-2 = HoSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 20.183 #kJ/mol #95haa/sho + -analytic 1.6456043E+3 2.6077455E-1 -8.927716E+4 -5.9705393E+2 5.0761041E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000H2PO4- = HP2O7-3 + 1.000H2O + 1.000H+ + -llnl_gamma 6.7 + log_k -8.411 + delta_h 27.426 #kJ/mol #Internal calculation + -analytic -5.4508318E+2 -9.0484926E-2 2.5827196E+4 1.9921533E+2 -1.415148E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pb+2 + 2.000H2O = HPbO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -27.199 + delta_h 130.485 #kJ/mol #Internal calculation + -analytic -4.0970302E+2 -7.1282023E-2 1.8365533E+4 1.4675885E+2 -1.8656159E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO3- = HPO3-2 + 1.000H+ + -llnl_gamma 4.7 + log_k -6.144 + delta_h 0.516 #kJ/mol #97asho/sas + -analytic -7.7016674E+2 -1.2356881E-1 4.2208754E+4 2.7809573E+2 -2.5631627E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- + 1.000H2PO4- + 1.000H+ = HPO3F- + 1.000H2O + -llnl_gamma 3.6 + log_k 2.920 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000H2PO4- = HPO4-2 + 1.000H+ + -llnl_gamma 4.0 + log_k -7.212 + delta_h 3.600 #kJ/mol #89cox/wag + -analytic -7.4660952E+2 -1.2024237E-1 4.0983294E+4 2.692598E+2 -2.5314009E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000S2O3-2 + 1.000H+ = HS2O3- + -llnl_gamma 3.6 + log_k 1.720 + delta_h 8.253 #kJ/mol #Internal calculation + -analytic 7.6374624E+2 1.2282783E-1 -4.3349935E+4 -2.7623756E+2 2.691769E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000S2O4-2 + 1.000H+ = HS2O4- + -llnl_gamma 3.6 + log_k 2.500 + delta_h 3.818 #kJ/mol #Internal calculation + -analytic 7.6786272E+2 1.233539E-1 -4.3511107E+4 -2.7760873E+2 2.7308934E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +4.000HS- + 2.000Sb(OH)3 + 3.000H+ = HSb2S4- + 6.000H2O + -llnl_gamma 3.6 + log_k 53.020 + delta_h -302.105 #kJ/mol #Internal calculation + -analytic 2.1999422E+3 3.6360416E-1 -1.0258034E+5 -8.0392889E+2 6.9332366E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000Sc+3 + 2.000H2O = HScO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -16.093 + delta_h 164.044 #kJ/mol #97asho/sas + -analytic 2.3904793E+2 3.5869316E-2 -1.3955722E+4 -8.6703197E+1 -3.9880228E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SeO3-2 + 1.000H+ = HSeO3- + -llnl_gamma 3.6 + log_k 7.286 + delta_h -5.164 #kJ/mol #97asho/sas + -analytic 7.9467131E+2 1.2793593E-1 -4.4347776E+4 -2.8632355E+2 2.8181688E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SeO4-2 + 1.000H+ = HSeO4- + -llnl_gamma 3.6 + log_k 1.906 + delta_h 17.563 #kJ/mol #97asho/sas + -analytic 7.9284838E+2 1.2748511E-1 -4.5583015E+4 -2.8606089E+2 2.824407E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H4SiO4 = HSiO3- + 1.000H2O + 1.000H+ + -llnl_gamma 3.6 + log_k -9.820 + delta_h 29.249 #kJ/mol #Internal calculation + -analytic -5.8169918E+2 -9.3104803E-2 3.1944291E+4 2.0897781E+2 -2.1872745E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Sn+2 + 2.000H2O = HSnO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -16.584 + delta_h 69.671 #kJ/mol #97asho/sas + -analytic -3.9144694E+2 -6.7898528E-2 1.9173616E+4 1.4087015E+2 -1.5801606E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO3-2 + 1.000H+ = HSO3- + -llnl_gamma 4.2 + log_k 7.170 + delta_h 3.667 #kJ/mol #Internal calculation + -analytic 8.1037722E+2 1.3067662E-1 -4.5360157E+4 -2.9173848E+2 2.8319756E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO4-2 + 1.000H+ = HSO4- + -llnl_gamma 3.6 + log_k 1.982 + delta_h 22.440 #kJ/mol #04chi + -analytic 8.1698382E+2 1.2949891E-1 -4.7437648E+4 -2.9402229E+2 2.936438E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+3 + 2.000H2O = HTlO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -3.299 + delta_h 100.748 #kJ/mol #Internal calculation + -analytic 9.9888596E+1 1.1922988E-2 1.2344241E+2 -3.7092635E+1 -1.366605E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000U+4 + 2.000H2O = HUO2+ + 3.000H+ + -llnl_gamma 4.1 + log_k -4.988 + delta_h 96.790 #kJ/mol #97bsho/sas + -analytic 3.7763911E+2 6.0546026E-2 -2.1655184E+4 -1.3557093E+2 6.5908462E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+3 + 2.000H2O = HUO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -21.187 + delta_h 202.729 #kJ/mol #97bsho/sas + -analytic 1.6270551E+2 2.2126769E-2 -1.0494373E+4 -5.8842701E+1 -8.613161E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+4 + 3.000H2O = HUO3- + 5.000H+ + -llnl_gamma 3.6 + log_k -16.553 + delta_h 104.650 #kJ/mol #97bsho/sas + -analytic 1.1664748E+2 1.3247146E-2 -1.3203135E+4 -4.0068079E+1 5.5818665E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 2.000H2O = HUO4- + 3.000H+ + -llnl_gamma 3.6 + log_k -19.230 + delta_h 72.175 #kJ/mol #97bsho/sas + -analytic -3.6154088E+2 -6.0676487E-2 1.5385894E+4 1.3001175E+2 -1.1475142E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000VO2+ + 2.000H2O = HVO4-2 + 3.000H+ + -llnl_gamma 4.7 + log_k -15.140 + delta_h 62.301 #kJ/mol #97asho/sas + -analytic -6.7215301E+2 -1.1795716E-1 2.5803944E+4 2.4962048E+2 -1.0698044E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000WO4-2 + 1.000H+ = HWO4- + -llnl_gamma 3.6 + log_k 3.592 + delta_h 6.318 #kJ/mol #97asho/sas + -analytic 7.945168E+2 1.2806601E-1 -4.5447682E+4 -2.8660276E+2 2.889406E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Y+3 + 2.000H2O = HYO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -25.989 + delta_h 221.152 #kJ/mol #97asho/sas + -analytic 2.2343843E+2 3.3226388E-2 -1.5839398E+4 -8.1108271E+1 -4.8987062E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Zn+2 + 2.000H2O = HZnO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -27.733 + delta_h 129.317 #kJ/mol #97asho/sas + -analytic -2.0589946E+2 -4.077416E-2 2.6672542E+3 7.550614E+1 -4.8517335E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 + 1.000H2O = HZrO2+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.355 + delta_h 2.913 #kJ/mol #97asho/sas + -analytic 3.3229766E+2 5.1263668E-2 -2.2024667E+4 -1.1941399E+2 1.6370614E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 + 2.000H2O = HZrO3- + 3.000H+ + -llnl_gamma 3.6 + log_k -14.261 + delta_h 65.514 #kJ/mol #97asho/sas + -analytic -1.6630156E+2 -3.272255E-2 3.0769802E+3 6.2127795E+1 -2.0038157E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000In+3 = InCl+2 + -llnl_gamma 5.7 + log_k 3.272 + delta_h -5.365 #kJ/mol #97sve/sho + -analytic 8.0564837E+2 1.3148067E-1 -4.3715489E+4 -2.9287838E+2 2.6449128E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000In+3 = InF+2 + -llnl_gamma 5.7 + log_k 4.640 + delta_h 26.865 #kJ/mol #97sve/sho + -analytic 8.9887702E+2 1.4513202E-1 -4.9986462E+4 -3.2432121E+2 2.9031806E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000In+3 + 1.000H2O = InO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -7.827 + delta_h 99.167 #kJ/mol #97asho/sas + -analytic 1.7999311E+2 2.9477107E-2 -1.0184982E+4 -6.5096607E+1 -1.2182196E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 + 2.000H2O = InO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -22.030 + delta_h 182.466 #kJ/mol #97asho/sas + -analytic -2.150161E+2 -3.8048615E-2 6.808841E+3 7.9720336E+1 -1.4018343E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 + 1.000H2O = InOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -4.015 + delta_h 24.892 #kJ/mol #97asho/sas + -analytic 1.7814483E+2 2.6786047E-2 -1.1493918E+4 -6.4158541E+1 6.3654978E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Al+3 + 1.000K+ + 2.000H2O = KAlO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -24.221 + delta_h 211.675 #kJ/mol #97apok/hel + -analytic 6.0684613E+2 9.1807292E-2 -4.2432883E+4 -2.1638658E+2 1.7170012E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97apok/hel; S°: 97apok/hel; Cp: 97apok/hel; V°: 97apok/hel; + +1.000H2AsO4- + 1.000K+ = KAsO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -14.003 + delta_h 119.613 #kJ/mol #Internal calculation + -analytic -2.515611E+2 -5.1873631E-2 1.000985E+4 9.4532457E+1 -1.2856881E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Br- + 1.000K+ = KBr + -llnl_gamma 3.4 + log_k -1.746 + delta_h 14.345 #kJ/mol #97sve/sho + -analytic 6.5419032E+2 1.0441276E-1 -3.6116409E+4 -2.3806473E+2 2.0573592E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000K+ = KCl + -llnl_gamma 3.4 + log_k -0.500 + delta_h 4.180 #kJ/mol #97smi/mar + -analytic 7.8954676E+2 1.2046966E-1 -4.47224E+4 -2.855347E+2 2.7176383E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; Cp: 97bpok/hel; V°: 97bpok/hel; + +1.000H2AsO4- + 1.000K+ = KH2AsO4 + -llnl_gamma 3.4 + log_k -1.903 + delta_h 13.748 #kJ/mol #Internal calculation + -analytic 6.6054908E+2 1.0281308E-1 -3.6977052E+4 -2.3970567E+2 2.13804E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000K+ + 1.000H2PO4- = KH2PO4 + -llnl_gamma 3.4 + log_k 0.440 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000H2AsO4- + 1.000K+ = KHAsO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.434 + delta_h 9.920 #kJ/mol #Internal calculation + -analytic 1.467403E+2 1.7322199E-2 -8.6602186E+3 -5.4068689E+1 3.9976957E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000K+ + 1.000H2PO4- = KHPO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.432 + delta_h 31.590 #kJ/mol #97smi/mar + -analytic 8.4152863E+2 1.2701334E-1 -4.7518341E+4 -3.0549548E+2 2.6202474E+6 + #References = LogK/DGf: 89mar/smi; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000I- + 1.000K+ = KI + -llnl_gamma 3.4 + log_k -1.606 + delta_h 8.560 #kJ/mol #97sve/sho + -analytic 6.1044268E+2 9.8874428E-2 -3.3332375E+4 -2.2276147E+2 1.9092241E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000K+ + 1.000H2O = KOH + 1.000H+ + -llnl_gamma 3.4 + log_k -14.460 + delta_h 66.438 #kJ/mol #Internal calculation + -analytic 1.2132073E+2 1.3166159E-2 -1.0189264E+4 -4.4122918E+1 3.243138E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97apok/hel; Cp: 97apok/hel; V°: 97apok/hel; + +1.000K+ + 2.000H2PO4- = KP2O7-3 + 1.000H2O + 2.000H+ + -llnl_gamma 6.7 + log_k -15.710 + delta_h 39.592 #kJ/mol #76smi/mar + -analytic 1.6898717E+3 2.6082183E-1 -9.4815762E+4 -6.1661111E+2 5.3719684E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000K+ + 1.000H2PO4- = KPO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -18.260 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000K+ + 1.000SO4-2 = KSO4- + -llnl_gamma 3.6 + log_k 0.880 + delta_h 2.949 #kJ/mol #Internal calculation + -analytic 9.1525391E+2 1.4348835E-1 -5.125381E+4 -3.3151921E+2 3.1178337E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000La+3 = LaCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.100 #kJ/mol #95haa/sho + -analytic 8.1635365E+2 1.3260405E-1 -4.6231541E+4 -2.9594009E+2 2.824797E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000La+3 = LaCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 19.241 #kJ/mol #95haa/sho + -analytic 1.5772337E+3 2.5601855E-1 -8.7259189E+4 -5.7351591E+2 5.1747829E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000La+3 = LaCl3 + -llnl_gamma 3.4 + log_k -0.356 + delta_h 12.158 #kJ/mol #95haa/sho + -analytic 2.2943871E+3 3.7167207E-1 -1.2361589E+5 -8.3685781E+2 7.0939249E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000La+3 = LaCl4- + -llnl_gamma 3.6 + log_k -0.768 + delta_h -7.980 #kJ/mol #95haa/sho + -analytic 2.1478116E+3 3.4713391E-1 -1.126144E+5 -7.8597892E+2 6.2657917E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000La+3 = LaCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.195 + delta_h -1.369 #kJ/mol #95haa/sho + -analytic 8.8070388E+2 1.3716955E-1 -4.6016534E+4 -3.225356E+2 2.456756E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000La+3 = LaF+2 + -llnl_gamma 5.7 + log_k 3.895 + delta_h 26.413 #kJ/mol #95haa/sho + -analytic 9.0882E+2 1.4587324E-1 -5.1579534E+4 -3.2743946E+2 3.0943374E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000La+3 = LaF2+ + -llnl_gamma 4.1 + log_k 6.765 + delta_h 19.514 #kJ/mol #95haa/sho + -analytic 1.7394221E+3 2.7840438E-1 -9.6090191E+4 -6.2946552E+2 5.7065757E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000La+3 = LaF3 + -llnl_gamma 3.4 + log_k 8.828 + delta_h -0.995 #kJ/mol #95haa/sho + -analytic 2.5428954E+3 4.068631E-1 -1.3668427E+5 -9.2391198E+2 7.9317093E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000La+3 = LaF4- + -llnl_gamma 3.6 + log_k 10.524 + delta_h -41.617 #kJ/mol #95haa/sho + -analytic 2.515919E+3 3.9700172E-1 -1.3225007E+5 -9.1569753E+2 7.6129792E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000H2PO4- = LaH2PO4+2 + -llnl_gamma 5.7 + log_k 1.330 + delta_h -7.975 #kJ/mol #95haa/sho + -analytic 8.4941487E+2 1.3470872E-1 -4.8690076E+4 -3.0739148E+2 3.1716234E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000La+3 = LaHCO3+2 + -llnl_gamma 5.7 + log_k 2.009 + delta_h 6.972 #kJ/mol #95haa/sho + -analytic 8.6124708E+2 1.3701977E-1 -4.9647011E+4 -3.1083645E+2 3.1620088E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000NO3- = LaNO3+2 + -llnl_gamma 5.7 + log_k 0.581 + delta_h -29.415 #kJ/mol #95haa/sho + -analytic 7.7848412E+2 1.2273477E-1 -4.3906254E+4 -2.8300578E+2 2.9375218E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000H2O = LaO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -18.162 + delta_h 159.159 #kJ/mol #95haa/sho + -analytic 2.0014934E+2 3.1719093E-2 -1.5018625E+4 -7.183422E+1 3.1418007E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 2.000H2O = LaO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -40.795 + delta_h 298.184 #kJ/mol #95haa/sho + -analytic -2.1961504E+2 -3.9453937E-2 1.8528912E+3 8.1546283E+1 -1.5478704E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 2.000H2O = LaO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -27.894 + delta_h 237.270 #kJ/mol #95haa/sho + -analytic 1.9825776E+2 2.7576247E-2 -1.5440239E+4 -7.1245745E+1 -5.5951918E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000H2O = LaOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.633 + delta_h 85.057 #kJ/mol #95haa/sho + -analytic 1.4427123E+2 2.1295472E-2 -1.1155726E+4 -5.0627263E+1 3.0552209E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000SO4-2 = LaSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 18.143 #kJ/mol #95haa/sho + -analytic 1.6377756E+3 2.5721268E-1 -8.890972E+4 -5.9382155E+2 5.0523888E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Li+ = LiCl + -llnl_gamma 3.4 + log_k -1.499 + delta_h 4.704 #kJ/mol #97sve/sho + -analytic 7.6755332E+2 1.2376014E-1 -4.224031E+4 -2.7980405E+2 2.4961471E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Li+ + 1.000H2O = LiOH + 1.000H+ + -llnl_gamma 3.4 + log_k -13.642 + delta_h 56.014 #kJ/mol #97asho/sas + -analytic 9.6654044E+1 1.3349364E-2 -7.2486634E+3 -3.685422E+1 1.0932062E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Lu+3 = LuCl+2 + -llnl_gamma 5.7 + log_k -0.045 + delta_h 13.572 #kJ/mol #95haa/sho + -analytic 8.3065237E+2 1.3557724E-1 -4.7247739E+4 -3.0126799E+2 2.9172646E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Lu+3 = LuCl2+ + -llnl_gamma 4.1 + log_k -0.604 + delta_h 15.727 #kJ/mol #95haa/sho + -analytic 1.61013E+3 2.6205259E-1 -8.9751532E+4 -5.855227E+2 5.4225904E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Lu+3 = LuCl3 + -llnl_gamma 3.4 + log_k -1.162 + delta_h 3.412 #kJ/mol #95haa/sho + -analytic 2.3529382E+3 3.8350344E-1 -1.2778237E+5 -8.585713E+2 7.5222257E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Lu+3 = LuCl4- + -llnl_gamma 3.6 + log_k -1.721 + delta_h -25.993 #kJ/mol #95haa/sho + -analytic 2.2401685E+3 3.6276615E-1 -1.1968456E+5 -8.1943287E+2 7.0233821E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Lu+3 = LuCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.023 + delta_h -11.057 #kJ/mol #95haa/sho + -analytic 9.2406689E+2 1.4413187E-1 -4.7864787E+4 -3.3852998E+2 2.5909955E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Lu+3 = LuF+2 + -llnl_gamma 5.7 + log_k 4.848 + delta_h 25.714 #kJ/mol #95haa/sho + -analytic 9.2300257E+2 1.4904467E-1 -5.2423005E+4 -3.3238037E+2 3.1725407E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Lu+3 = LuF2+ + -llnl_gamma 4.1 + log_k 8.524 + delta_h 14.338 #kJ/mol #95haa/sho + -analytic 1.7748138E+3 2.8514135E-1 -9.8383874E+4 -6.4182295E+2 5.9403278E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Lu+3 = LuF3 + -llnl_gamma 3.4 + log_k 11.219 + delta_h -12.652 #kJ/mol #95haa/sho + -analytic 2.6041361E+3 4.1869459E-1 -1.406988E+5 -9.4562601E+2 8.3600163E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Lu+3 = LuF4- + -llnl_gamma 3.6 + log_k 13.456 + delta_h -64.092 #kJ/mol #95haa/sho + -analytic 2.6641709E+3 4.2131603E-1 -1.418005E+5 -9.6851587E+2 8.5160108E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000H2PO4- = LuH2PO4+2 + -llnl_gamma 5.7 + log_k 1.183 + delta_h -13.375 #kJ/mol #95haa/sho + -analytic 8.6590697E+2 1.3785867E-1 -4.9658582E+4 -3.1367006E+2 3.2788681E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Lu+3 = LuHCO3+2 + -llnl_gamma 5.7 + log_k 1.936 + delta_h 1.528 #kJ/mol #95haa/sho + -analytic 8.6599778E+2 1.3847545E-1 -4.9953575E+4 -3.1285827E+2 3.23073E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000NO3- = LuNO3+2 + -llnl_gamma 5.7 + log_k 0.581 + delta_h -41.640 #kJ/mol #95haa/sho + -analytic 8.0197507E+2 1.2673942E-1 -4.5031902E+4 -2.9209596E+2 3.0782898E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000H2O = LuO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.303 + delta_h 136.978 #kJ/mol #95haa/sho + -analytic 2.0718473E+2 3.3444629E-2 -1.4940859E+4 -7.4445172E+1 1.6552843E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 2.000H2O = LuO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -31.926 + delta_h 238.950 #kJ/mol #95haa/sho + -analytic -2.031016E+2 -3.5822636E-2 2.3596072E+3 7.5853834E+1 -1.2225828E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 2.000H2O = LuO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -23.863 + delta_h 207.023 #kJ/mol #95haa/sho + -analytic 2.7472209E+2 4.1467291E-2 -1.9503709E+4 -9.8921901E+1 -6.7283733E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000H2O = LuOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.607 + delta_h 74.709 #kJ/mol #95haa/sho + -analytic 1.6163537E+2 2.4554978E-2 -1.2175062E+4 -5.6942191E+1 4.5975122E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000SO4-2 = LuSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 19.185 #kJ/mol #95haa/sho + -analytic 1.6468472E+3 2.6057252E-1 -8.9434909E+4 -5.9741623E+2 5.0976962E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Mg+2 = Mg(HCO3)+ + -llnl_gamma 4.1 + log_k 1.038 + delta_h 1.841 #kJ/mol #Internal calculation + -analytic 8.7719553E+2 1.3812548E-1 -5.0324925E+4 -3.170514E+2 3.1978527E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 74rea/lan; Cp: 95sho/kor; V°: 95sho/kor; + +4.000Mg+2 + 4.000H2O = Mg4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -39.749 + delta_h 229.186 #kJ/mol #Internal calculation + -analytic 1.2606143E+3 2.0941563E-1 -8.0065384E+4 -4.6056936E+2 4.0347961E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 99yun/glu; V°: Default value; + +1.000H2AsO4- + 1.000Mg+2 = MgAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -12.735 + delta_h 99.689 #kJ/mol #Internal calculation + -analytic 2.7241155E+2 3.5613036E-2 -1.6231778E+4 -9.8493595E+1 2.1275556E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Mg+2 = MgCl+ + -llnl_gamma 4.1 + log_k 0.350 + delta_h -1.729 #kJ/mol #Internal calculation + -analytic 8.3625242E+2 1.3422618E-1 -4.6833475E+4 -3.0373291E+2 2.9090889E+6 + #References = LogK/DGf: 96bou; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Mg+2 = MgCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -7.347 + delta_h 23.505 #kJ/mol #Internal calculation + -analytic 7.7698275E+2 1.265144E-1 -4.0717861E+4 -2.8627787E+2 2.0351522E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 74rea/lan; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Mg+2 = MgF+ + -llnl_gamma 4.1 + log_k 1.149 + delta_h 3.388 #kJ/mol #97sve/sho + -analytic 9.3050785E+2 1.4739513E-1 -5.2881126E+4 -3.3671118E+2 3.30941E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Mg+2 = MgH2AsO3+ + -llnl_gamma 4.1 + log_k 1.674 + delta_h -21.477 #kJ/mol #Internal calculation + -analytic 6.4358882E+2 9.5687821E-2 -3.3449863E+4 -2.3423757E+2 1.8981269E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Mg+2 = MgH2AsO4+ + -llnl_gamma 4.1 + log_k 1.512 + delta_h -15.687 #kJ/mol #Internal calculation + -analytic 8.3847543E+2 1.2866732E-1 -4.6573522E+4 -3.0382345E+2 2.9045112E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mg+2 + 1.000H2PO4- = MgH2PO4+ + -llnl_gamma 4.1 + log_k 1.170 + delta_h 13.510 #kJ/mol #96bou + -analytic 9.8988011E+2 1.5251379E-1 -5.3902191E+4 -3.5863879E+2 3.0254907E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: 96bou; S°: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Mg+2 = MgHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.539 + delta_h 10.494 #kJ/mol #Internal calculation + -analytic 9.2236978E+2 1.4553222E-1 -4.9509641E+4 -3.3734861E+2 2.7116164E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mg+2 + 1.000H2PO4- = MgHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.303 + delta_h 16.152 #kJ/mol #76smi/mar + -analytic 9.8487047E+2 1.5251379E-1 -5.4040192E+4 -3.5863879E+2 3.0254907E+6 + #References = LogK/DGf: 63tay/fra, 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000Mg+2 + 1.000H2O = MgOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -11.680 + delta_h 62.834 #kJ/mol #Internal calculation + -analytic 2.2363765E+2 3.1867527E-2 -1.6730585E+4 -8.0256794E+1 8.7882059E+5 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mg+2 + 2.000H2PO4- = MgP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -10.610 + delta_h 45.031 #kJ/mol #76smi/mar + -analytic 1.8398416E+3 2.8632228E-1 -1.0242809E+5 -6.6975443E+2 5.7772117E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000Mg+2 + 1.000H2PO4- = MgPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -14.710 + delta_h 31.170 #kJ/mol #96bou + -analytic 1.0921013E+3 1.6933809E-1 -6.1181385E+4 -4.0019842E+2 3.3929554E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: 96bou; S°: Internal calculation; V°: Default value; + +1.000Mg+2 + 1.000SO4-2 = MgSO4 + -llnl_gamma 3.4 + log_k 2.230 + delta_h 5.860 #kJ/mol #76smi/mar + -analytic 1.692301E+3 2.6688413E-1 -9.1846155E+4 -6.1481292E+2 5.3092016E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; Cp: 97mcc/sho; V°: 97mcc/sho; + +1.000H2AsO4- + 1.000Mn+2 = MnAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -12.330 + delta_h 78.986 #kJ/mol #Internal calculation + -analytic 2.3868013E+2 3.2373586E-2 -1.3286951E+4 -8.778006E+1 9.8539255E+4 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Mn+2 = MnCl+ + -llnl_gamma 4.1 + log_k -0.126 + delta_h 19.022 #kJ/mol #97sve/sho + -analytic 8.5360667E+2 1.3944842E-1 -4.8025035E+4 -3.0980515E+2 2.8766051E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Mn+2 = MnF+ + -llnl_gamma 4.1 + log_k 0.920 + delta_h 2.479 #kJ/mol #97sve/sho + -analytic 8.8233543E+2 1.4187997E-1 -4.9330737E+4 -3.2022106E+2 3.0317507E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Mn+2 = MnH2AsO4+ + -llnl_gamma 4.1 + log_k 1.006 + delta_h -2.373 #kJ/mol #Internal calculation + -analytic 8.5233388E+2 1.346871E-1 -4.7596439E+4 -3.0908784E+2 2.9309768E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mn+2 + 1.000H2PO4- = MnH2PO4+ + -llnl_gamma 4.1 + log_k 1.343 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000H2AsO4- + 1.000Mn+2 = MnHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.065 + delta_h 9.357 #kJ/mol #Internal calculation + -analytic 8.9133184E+2 1.4178927E-1 -4.7598277E+4 -3.2624556E+2 2.5998848E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mn+2 + 1.000H2PO4- = MnHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.632 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000Mn+2 + 1.000H2O = MnO + 2.000H+ + -llnl_gamma 3.4 + log_k -22.194 + delta_h 122.917 #kJ/mol #97asho/sas + -analytic 2.4166991E+2 3.9150052E-2 -1.7430046E+4 -8.9673142E+1 4.2802115E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 2.000H2O = MnO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -48.272 + delta_h 235.076 #kJ/mol #97asho/sas + -analytic -1.0584707E+3 -1.7468961E-1 4.7267384E+4 3.8252863E+2 -3.804217E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 1.000H2O = MnOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -10.612 + delta_h 60.303 #kJ/mol #97asho/sas + -analytic 1.7784334E+2 2.6842082E-2 -1.2422964E+4 -6.4772698E+1 4.8751735E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 1.000H2PO4- = MnPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -12.344 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000Mn+2 + 1.000SO4-2 = MnSO4 + -llnl_gamma 3.4 + log_k 1.993 + delta_h 9.555 #kJ/mol #97sve/sho + -analytic 1.6669991E+3 2.6400995E-1 -9.0477791E+4 -6.0575368E+2 5.2128104E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.33333333333333NH3 + 0.333333333333333N2 + 1.000H+ = N2H5+ + -llnl_gamma 4.1 + log_k -19.616 + delta_h 104.619 #kJ/mol #97asho/sas + -analytic 5.8563295E+1 -2.6409657E-3 -9.6380335E+3 -1.9202785E+1 2.1777613E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.33333333333333NH3 + 0.333333333333333N2 + 2.000H+ = N2H6+2 + -llnl_gamma 5.7 + log_k -20.643 + delta_h 95.382 #kJ/mol #97asho/sas + -analytic -9.7147098E+1 -2.8901066E-2 -1.4784198E+3 3.7243413E+1 -1.8458041E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H+ = N2O + 0.333333333333333H2O + -llnl_gamma 3.4 + log_k -7.655 + delta_h 42.826 #kJ/mol #01sch/sho + -analytic 1.8605674E+2 3.919814E-2 -9.6413622E+3 -7.1070532E+1 2.4875632E+5 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O = N2O2-2 + 1.33333333333333H+ + -llnl_gamma 4.7 + log_k -53.671 + delta_h 257.189 #kJ/mol #97asho/sas + -analytic -1.0364412E+3 -1.6896426E-1 4.4624122E+4 3.7375669E+2 -3.676592E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000Na+ + 2.000H2PO4- = Na2P2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -13.620 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000Al+3 + 1.000Na+ + 2.000H2O = NaAlO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -23.628 + delta_h 190.348 #kJ/mol #95pok/hel + -analytic 6.5459073E+2 1.0393137E-1 -4.4810329E+4 -2.3513564E+2 2.0371086E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95pok/hel; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000H2AsO4- + 1.000Na+ = NaAsO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -13.867 + delta_h 87.299 #kJ/mol #Internal calculation + -analytic -3.4933501E+2 -7.1708394E-2 1.6125283E+4 1.2933658E+2 -1.5353401E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000B(OH)3 + 1.000Na+ + 1.000H2O = NaB(OH)4 + 1.000H+ + -llnl_gamma 3.0 + log_k -8.976 + delta_h 13.466 #kJ/mol #95pok/sch + -analytic -5.2102045E+1 -2.7905158E-5 4.0380388E+3 1.395685E+1 -4.3955612E+5 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Br- + 1.000Na+ = NaBr + -llnl_gamma 3.4 + log_k -1.369 + delta_h 8.228 #kJ/mol #97sve/sho + -analytic 7.7684069E+2 1.2166448E-1 -4.3187848E+4 -2.8215454E+2 2.5371411E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Na+ = NaCO3- + 1.000H+ + -llnl_gamma 3.6 + log_k -9.057 + delta_h 32.451 #kJ/mol #Internal calculation + -analytic 8.7001165E+2 1.1462014E-1 -4.8239424E+4 -3.1452097E+2 2.3836603E+6 + #References = LogK/DGf: 90nor/plu; DHf/DHr: Internal calculation; S°: 13ste/ben; V°: Default value; + +1.000F- + 1.000Na+ = NaF + -llnl_gamma 3.4 + log_k -0.970 + delta_h 7.196 #kJ/mol #97sve/sho + -analytic 8.3493341E+2 1.3086197E-1 -4.6137586E+4 -3.0331405E+2 2.6985114E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Na+ = NaH2AsO3 + -llnl_gamma 3.4 + log_k 0.273 + delta_h -8.134 #kJ/mol #Internal calculation + -analytic 5.4981405E+2 8.1313023E-2 -2.8352819E+4 -2.0026664E+2 1.4985896E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Na+ = NaH2AsO4 + -llnl_gamma 3.4 + log_k -1.788 + delta_h 9.245 #kJ/mol #Internal calculation + -analytic 7.4433985E+2 1.1409501E-1 -4.2065553E+4 -2.6964707E+2 2.5038958E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Na+ + 1.000H2PO4- = NaH2PO4 + -llnl_gamma 3.4 + log_k 0.410 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000H2AsO4- + 1.000Na+ = NaHAsO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.298 + delta_h 7.794 #kJ/mol #Internal calculation + -analytic 1.8758022E+2 2.0070238E-2 -1.1257068E+4 -6.8100842E+1 5.6937754E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Na+ = NaHCO3 + -llnl_gamma 3.4 + log_k -0.247 + delta_h 11.979 #kJ/mol #Internal calculation + -analytic 7.8588954E+2 1.1462014E-1 -4.3192767E+4 -2.8380464E+2 2.3836603E+6 + #References = LogK/DGf: 90nor/plu; DHf/DHr: Internal calculation; S°: 13ste/ben; V°: Default value; + +1.000Na+ + 2.000H2PO4- = NaHP2O7-2 + 1.000H2O + 1.000H+ + -llnl_gamma 4.7 + log_k -7.010 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000Na+ + 1.000H2PO4- = NaHPO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.340 + delta_h 34.940 #kJ/mol #97smi/mar + -analytic 8.9614224E+2 1.3295877E-1 -5.0616671E+4 -3.2470053E+2 2.7641904E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000I- + 1.000Na+ = NaI + -llnl_gamma 3.4 + log_k -1.553 + delta_h 6.654 #kJ/mol #97sve/sho + -analytic 6.9652771E+2 1.1039589E-1 -3.8648051E+4 -2.5339188E+2 2.278602E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Na+ + 1.000H2O = NaOH + 1.000H+ + -llnl_gamma 3.4 + log_k -14.750 + delta_h 53.395 #kJ/mol #Internal calculation + -analytic 5.4228076E+2 8.188068E-2 -3.2983502E+4 -1.9826056E+2 1.7571455E+6 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Na+ + 2.000H2PO4- = NaP2O7-3 + 1.000H2O + 2.000H+ + -llnl_gamma 6.7 + log_k -15.520 + delta_h 38.336 #kJ/mol #76smi/mar + -analytic 1.7437765E+3 2.6676725E-1 -9.7673535E+4 -6.3581617E+2 5.5159114E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000Na+ + 1.000H2PO4- = NaPO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -18.070 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Na+ + 1.000SO4-2 = NaSO4- + -llnl_gamma 4.5 + log_k 0.936 + delta_h -2.788 #kJ/mol #Internal calculation + -analytic 9.3587508E+2 1.4438561E-1 -5.3022893E+4 -3.3839769E+2 3.3063928E+6 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Cl- + 1.000Nd+3 = NdCl+2 + -llnl_gamma 4.5 + log_k 0.353 + delta_h -9.470 #kJ/mol #Internal calculation + -analytic 8.1125308E+2 1.3290115E-1 -4.4437392E+4 -2.9596645E+2 2.7440063E+6 + #References = LogK/DGf: 02mig/will; DHf/DHr: Internal calculation; S°: 02mig/will; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Nd+3 = NdCl2+ + -llnl_gamma 4.5 + log_k -2.515 + delta_h 61.356 #kJ/mol #Internal calculation + -analytic 1.5654601E+3 2.5357963E-1 -8.7419323E+4 -5.6819053E+2 4.9403891E+6 + #References = LogK/DGf: 02mig/will; DHf/DHr: Internal calculation; S°: 02mig/will; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Nd+3 = NdCl3 + -llnl_gamma 3.4 + log_k -0.283 + delta_h 14.733 #kJ/mol #95haa/sho + -analytic 2.2484789E+3 3.638319E-1 -1.1928708E+5 -8.2107854E+2 6.6277119E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Nd+3 = NdCl4- + -llnl_gamma 3.6 + log_k -0.695 + delta_h -3.159 #kJ/mol #95haa/sho + -analytic 1.6636197E+3 2.8151308E-1 -8.1237365E+4 -6.1456822E+2 3.9942372E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Nd+3 = NdCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.609 + delta_h -4.092 #kJ/mol #95haa/sho + -analytic 7.1585094E+2 1.1644129E-1 -3.5928996E+4 -2.6401133E+2 1.8319437E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Nd+3 = NdF+2 + -llnl_gamma 5.7 + log_k 4.409 + delta_h 22.486 #kJ/mol #95haa/sho + -analytic 9.0701022E+2 1.4596845E-1 -5.0799804E+4 -3.2720465E+2 3.0141759E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Nd+3 = NdF2+ + -llnl_gamma 4.1 + log_k 7.644 + delta_h 13.371 #kJ/mol #95haa/sho + -analytic 1.71891E+3 2.7521732E-1 -9.3572659E+4 -6.2275347E+2 5.4656377E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Nd+3 = NdF3 + -llnl_gamma 3.4 + log_k 10.000 + delta_h -8.064 #kJ/mol #95haa/sho + -analytic 2.4963985E+3 3.9902305E-1 -1.3185181E+5 -9.081332E+2 7.4655024E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Nd+3 = NdF4- + -llnl_gamma 3.6 + log_k 11.990 + delta_h -48.613 #kJ/mol #95haa/sho + -analytic 2.0115814E+3 3.2824721E-1 -9.9239104E+4 -7.3716718E+2 5.2859015E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000H2PO4- = NdH2PO4+2 + -llnl_gamma 5.7 + log_k 1.103 + delta_h -5.272 #kJ/mol #95haa/sho + -analytic 8.4865154E+2 1.3506644E-1 -4.8254648E+4 -3.0743365E+2 3.0893144E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Nd+3 = NdHCO3+2 + -llnl_gamma 5.7 + log_k 1.862 + delta_h 9.057 #kJ/mol #95haa/sho + -analytic 8.6312487E+2 1.3775449E-1 -4.9329757E+4 -3.1183922E+2 3.0885617E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Nd+3 = NdNO3+2 + -llnl_gamma 5.7 + log_k 0.790 + delta_h -27.851 #kJ/mol #95haa/sho + -analytic 7.7708742E+2 1.230451E-1 -4.33463E+4 -2.8275768E+2 2.8505013E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000H2O = NdO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -17.062 + delta_h 154.131 #kJ/mol #95haa/sho + -analytic 2.1594467E+2 3.4768269E-2 -1.5557677E+4 -7.7628738E+1 7.9528355E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 2.000H2O = NdO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -37.057 + delta_h 278.717 #kJ/mol #95haa/sho + -analytic -2.1114089E+2 -3.7481289E-2 2.7207202E+3 7.8285008E+1 -1.5625265E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 2.000H2O = NdO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -26.355 + delta_h 230.105 #kJ/mol #95haa/sho + -analytic 1.9658179E+2 2.7624854E-2 -1.4737448E+4 -7.0729978E+1 -5.9797696E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000H2O = NdOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.120 + delta_h 83.126 #kJ/mol #95haa/sho + -analytic 1.5768478E+2 2.3996887E-2 -1.1745692E+4 -5.5564534E+1 3.4906451E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000SO4-2 = NdSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.640 #kJ/mol #95haa/sho + -analytic 1.6353148E+3 2.5876304E-1 -8.8784595E+4 -5.9319424E+2 5.05476E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000NO2- + 4.000H+ = NF3 + 2.000H2O + -llnl_gamma 3.4 + log_k -59.038 + delta_h 398.898 #kJ/mol #01sch/sho + -analytic 2.9769595E+3 4.7504862E-1 -1.881972E+5 -1.0766255E+3 1.0455912E+7 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000NH3 + 1.000H+ = NH4+ + -llnl_gamma 2.5 + log_k 9.241 + delta_h -51.750 #kJ/mol #97asho/sas + -analytic 3.7494579E+1 -1.5452439E-3 -6.956038E+2 -1.1496407E+1 2.6555112E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 4.000CN- = Ni(CN)4-2 + -llnl_gamma 4.7 + log_k 34.083 + delta_h -189.579 #kJ/mol #05gam/bug + -analytic 3.115726E+3 4.8046959E-1 -1.6103638E+5 -1.1305387E+3 1.0015469E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +1.000Ni+2 + 5.000CN- = Ni(CN)5-3 + -llnl_gamma 6.7 + log_k 33.337 + delta_h -203.321 #kJ/mol #05gam/bug + -analytic 3.8659718E+3 5.9560653E-1 -2.0178908E+5 -1.403727E+3 1.2446855E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +1.000H2AsO4- + 1.000Ni+2 = NiAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -10.665 + delta_h 84.853 #kJ/mol #Internal calculation + -analytic 2.2480706E+2 2.9293225E-2 -1.2692927E+4 -8.1674962E+1 4.139955E+4 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Ni+2 = NiCl+ + -llnl_gamma 4.1 + log_k 0.151 + delta_h 5.242 #kJ/mol #Internal calculation + -analytic 7.9676213E+2 1.2939034E-1 -4.4201349E+4 -2.8974155E+2 2.6676555E+6 + #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Ni+2 = NiCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -6.056 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000F- + 1.000Ni+2 = NiF+ + -llnl_gamma 4.1 + log_k 1.501 + delta_h 13.990 #kJ/mol #05gam/bug + -analytic 8.779514E+2 1.3998177E-1 -4.922259E+4 -3.1775188E+2 2.9480422E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Ni+2 = NiH2AsO4+ + -llnl_gamma 4.1 + log_k 1.680 + delta_h -9.191 #kJ/mol #Internal calculation + -analytic 8.0557652E+2 1.2506786E-1 -4.4376704E+4 -2.9209453E+2 2.7044683E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Ni+2 = NiHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.786 + delta_h 12.531 #kJ/mol #Internal calculation + -analytic 8.954335E+2 1.4271768E-1 -4.7838089E+4 -3.2756746E+2 2.5977277E+6 + #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ni+2 + 2.000H2PO4- = NiHP2O7- + 1.000H2O + 1.000H+ + -llnl_gamma 3.6 + log_k -3.200 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000Ni+2 + 1.000H2PO4- = NiHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.091 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000Ni+2 + 1.000HS- = NiHS+ + -llnl_gamma 4.1 + log_k 5.251 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000NO3- + 1.000Ni+2 = NiNO3+ + -llnl_gamma 4.1 + log_k 0.551 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000Ni+2 + 1.000H2O = NiO + 2.000H+ + -llnl_gamma 3.4 + log_k -19.500 + delta_h 98.873 #kJ/mol #Internal calculation + -analytic 3.3919349E+2 5.4537568E-2 -2.3157132E+4 -1.2467759E+2 9.9759929E+5 + #References = LogK/DGf: 12bla; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 1.000H2O = NiOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -9.500 + delta_h 35.576 #kJ/mol #Internal calculation + -analytic 2.1705626E+2 3.3172862E-2 -1.5100461E+4 -7.912071E+1 8.87139E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 2.000H2PO4- = NiP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -9.010 + delta_h 8.643 #kJ/mol #Internal calculation + -analytic 1.8117237E+3 2.8442207E-1 -9.9320159E+4 -6.6151768E+2 5.7309693E+6 + #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Ni+2 + 1.000SO4-2 = NiSO4 + -llnl_gamma 3.4 + log_k 2.420 + delta_h 10.150 #kJ/mol #05gam/bug + -analytic 1.7287551E+3 2.7178492E-1 -9.5602329E+4 -6.2662671E+2 5.6741374E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +0.166666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H+ = NO + 0.333333333333333H2O + -llnl_gamma 3.4 + log_k -7.261 + delta_h 54.740 #kJ/mol #01sch/sho + -analytic 5.4973567E+2 8.9332424E-2 -3.4851798E+4 -1.9828458E+2 2.1249305E+6 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000CN- + 0.500O2 = OCN- + -llnl_gamma 3.5 + log_k 48.714 + delta_h -290.559 #kJ/mol #97asho/sas + -analytic -7.4703802E+1 -1.2812911E-2 2.0195988E+4 2.594405E+1 -4.1751971E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2O = OH- + 1.000H+ + -llnl_gamma 3.5 + log_k -14.001 + delta_h 55.815 #kJ/mol #89cox/wag + -analytic -7.2302789E+2 -1.159352E-1 3.7292444E+4 2.6126053E+2 -2.4853506E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- = P2O7-4 + 1.000H2O + 2.000H+ + -llnl_gamma 9.6 + log_k -17.811 + delta_h 32.478 #kJ/mol #Internal calculation + -analytic -1.516313E+3 -2.4488765E-1 8.2037869E+4 5.4735201E+2 -5.1583205E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000Pb+2 = Pb(CO3) + 1.000H+ + -llnl_gamma 3.4 + log_k -3.327 + delta_h 11.685 #kJ/mol #06bla/pia + -analytic 9.2699314E+2 1.4344292E-1 -5.1261272E+4 -3.3714324E+2 2.9408143E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value; + +2.000HCO3- + 1.000Pb+2 = Pb(CO3)2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -10.524 + #References = LogK/DGf: 06bla/pia; + #References = LogK/DGf: 06bla/pia; V°: Default value; + +1.000H2PO4- + 1.000Pb+2 = Pb(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.500 + #References = LogK/DGf: 72anri; + #References = LogK/DGf: 72anri; V°: Default value; + +1.000Pb+2 + 2.000HS- = Pb(HS)2 + -llnl_gamma 3.4 + log_k 15.010 + delta_h -65.579 #kJ/mol #Internal calculation + -analytic 1.6254192E+3 2.5826523E-1 -8.6954701E+4 -5.8916322E+2 5.5187301E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Pb+2 + 3.000HS- = Pb(HS)3- + -llnl_gamma 3.6 + log_k 16.260 + delta_h -73.330 #kJ/mol #Internal calculation + -analytic 1.9733495E+3 3.1294736E-1 -1.0667543E+5 -7.1501503E+2 6.8140809E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Pb+2 + 4.000H2O = Pb(OH)4-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -38.899 + delta_h 197.474 #kJ/mol #Internal calculation + -analytic 4.2315542E+2 3.5447211E-2 -3.179048E+4 -1.5132056E+2 7.4989763E+5 + #References = LogK/DGf: 01per/hef; DHf/DHr: Internal calculation; S°: 97cro; V°: Default value; + +1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.470 + #References = LogK/DGf: 06bla/pia; + #References = LogK/DGf: 06bla/pia; V°: Default value; + +2.000Pb+2 + 1.000H2O = Pb2(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -7.180 + #References = LogK/DGf: 99lot/och; + #References = LogK/DGf: 99lot/och; V°: Default value; + +4.000Pb+2 + 4.000H2O = Pb4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -20.629 + delta_h 82.037 #kJ/mol #Internal calculation + -analytic 1.239277E+3 1.7918943E-1 -7.1832869E+4 -4.5043386E+2 3.7483522E+6 + #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +6.000Pb+2 + 8.000H2O = Pb6(OH)8+4 + 8.000H+ + -llnl_gamma 11.6 + log_k -42.677 + delta_h 192.157 #kJ/mol #Internal calculation + -analytic 1.8703337E+3 2.6255071E-1 -1.1146481E+5 -6.7865283E+2 5.4977346E+6 + #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000H2AsO4- + 1.000Pb+2 = PbAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.735 + delta_h 95.026 #kJ/mol #Internal calculation + -analytic 3.5533474E+2 5.2767349E-2 -2.015591E+4 -1.2948412E+2 4.6230102E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Pb+2 = PbCl+ + -llnl_gamma 4.1 + log_k 1.440 + delta_h 4.318 #kJ/mol #Internal calculation + -analytic 8.6382261E+2 1.4020235E-1 -4.7427426E+4 -3.1399197E+2 2.8304634E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Pb+2 = PbCl2 + -llnl_gamma 3.4 + log_k 2.000 + delta_h 7.948 #kJ/mol #Internal calculation + -analytic 1.542624E+3 2.4867269E-1 -8.4545842E+4 -5.6074298E+2 5.0068672E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +3.000Cl- + 1.000Pb+2 = PbCl3- + -llnl_gamma 3.6 + log_k 1.690 + delta_h 7.811 #kJ/mol #Internal calculation + -analytic 1.7730074E+3 2.8656961E-1 -9.7270496E+4 -6.4482215E+2 5.7833213E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +4.000Cl- + 1.000Pb+2 = PbCl4-2 + -llnl_gamma 4.7 + log_k 1.400 + delta_h 1.324 #kJ/mol #Internal calculation + -analytic 1.7059952E+3 2.7716813E-1 -9.3612905E+4 -6.2096366E+2 5.625213E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Pb+2 = PbF+ + -llnl_gamma 4.1 + log_k 2.270 + delta_h -4.055 #kJ/mol #Internal calculation + -analytic 8.713746E+2 1.3980171E-1 -4.7875425E+4 -3.1641945E+2 2.9110628E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000F- + 1.000Pb+2 = PbF2 + -llnl_gamma 3.4 + log_k 3.010 + delta_h -8.880 #kJ/mol #Internal calculation + -analytic 1.7070384E+3 2.7307904E-1 -9.3362629E+4 -6.2056635E+2 5.6219623E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Pb+2 = PbH2AsO3+ + -llnl_gamma 4.1 + log_k 5.172 + delta_h -20.319 #kJ/mol #Internal calculation + -analytic 7.3145603E+2 1.1407873E-1 -3.7319759E+4 -2.6618318E+2 2.0914473E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Pb+2 = PbH2AsO4+ + -llnl_gamma 4.1 + log_k 1.534 + delta_h 6.559 #kJ/mol #Internal calculation + -analytic 9.3632677E+2 1.4861299E-1 -5.207374E+4 -3.3932581E+2 3.1285417E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Pb+2 = PbH2PO4+ + -llnl_gamma 4.1 + log_k -1.500 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: Default value; + +1.000H2AsO4- + 1.000Pb+2 = PbHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.166 + delta_h 11.030 #kJ/mol #Internal calculation + -analytic 8.6079856E+2 1.3564372E-1 -4.6327577E+4 -3.1465555E+2 2.5397795E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Pb+2 = PbHCO3+ + -llnl_gamma 4.1 + log_k 3.443 + #References = LogK/DGf: 89mar/smi; + #References = LogK/DGf: 89mar/smi; V°: Default value; + +1.000H2PO4- + 1.000Pb+2 = PbHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.105 + #References = LogK/DGf: 72anri, 76smi/mar; + #References = LogK/DGf: 72anri, 76smi/mar; V°: Default value; + +1.000Pb+2 + 1.000H2O = PbO + 2.000H+ + -llnl_gamma 3.4 + log_k -16.950 + delta_h 97.823 #kJ/mol #Internal calculation + -analytic 1.6034879E+2 2.4525912E-2 -1.0990386E+4 -5.9908315E+1 4.3582989E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pb+2 + 1.000H2O = PbOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.510 + delta_h 4.021 #kJ/mol #Internal calculation + -analytic 6.3009541E+1 8.0294244E-3 -3.0296716E+3 -2.5513203E+1 3.3702106E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- + 1.000Pb+2 = PbP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -9.478 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000Pb+2 + 1.000SO4-2 = PbSO4 + -llnl_gamma 3.4 + log_k 2.820 + delta_h 6.860 #kJ/mol #Internal calculation + -analytic 1.7031678E+3 2.6612858E-1 -9.4494186E+4 -6.168295E+2 5.6487689E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value; + +1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.543 + delta_h 13.311 #kJ/mol #98sas/sho + -analytic 1.8328034E+3 2.8730619E-1 -1.0245546E+5 -6.6270592E+2 6.1815486E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 3.000SO4-2 = Pd(SO4)3-4 + -llnl_gamma 9.6 + log_k 6.330 + delta_h 22.791 #kJ/mol #98sas/sho + -analytic 2.003922E+3 3.1049E-1 -1.1510777E+5 -7.2128973E+2 7.1731075E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Pd+2 = PdCl+ + -llnl_gamma 4.1 + log_k 6.112 + delta_h -30.306 #kJ/mol #98sas/sho + -analytic 8.1839102E+2 1.3409427E-1 -4.3615188E+4 -2.9786761E+2 2.7628651E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Pd+2 = PdCl2 + -llnl_gamma 3.4 + log_k 10.728 + delta_h -63.428 #kJ/mol #98sas/sho + -analytic 1.6134857E+3 2.6312736E-1 -8.5772785E+4 -5.8779223E+2 5.4161121E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Pd+2 = PdCl3- + -llnl_gamma 3.6 + log_k 13.138 + delta_h -96.181 #kJ/mol #98sas/sho + -analytic 1.6089602E+3 2.6370322E-1 -8.5838371E+4 -5.8634303E+2 5.71817E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Pd+2 = PdCl4-2 + -llnl_gamma 4.7 + log_k 15.138 + delta_h -142.184 #kJ/mol #98sas/sho + -analytic 1.5764881E+3 2.5922383E-1 -8.3561047E+4 -5.7571264E+2 5.8839455E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 1.000H2O = PdO + 2.000H+ + -llnl_gamma 3.4 + log_k -2.182 + delta_h 6.074 #kJ/mol #98sas/sho + -analytic 2.6894351E+2 4.4303894E-2 -1.3156672E+4 -9.9694179E+1 5.759613E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 1.000H2O = PdOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -0.988 + delta_h 6.864 #kJ/mol #98sas/sho + -analytic 1.7819067E+2 2.7741691E-2 -9.7512242E+3 -6.4881145E+1 5.1561571E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 1.000SO4-2 = PdSO4 + -llnl_gamma 3.4 + log_k 2.477 + delta_h 5.546 #kJ/mol #98sas/sho + -analytic 1.6703525E+3 2.6532462E-1 -9.0413635E+4 -6.0720933E+2 5.223936E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000F- + 1.000H2PO4- = PO3F-2 + 1.000H2O + -llnl_gamma 4.7 + log_k -1.180 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000H2PO4- = PO4-3 + 2.000H+ + -llnl_gamma 4.0 + log_k -19.560 + delta_h 18.200 #kJ/mol #89cox/wag + -analytic -1.4841661E+3 -2.403801E-1 8.1179902E+4 5.3408286E+2 -5.116392E+6 + #References = LogK/DGf: 89cox/wag; DHf/DHr: 89cox/wag; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Pr+3 = PrCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.599 #kJ/mol #95haa/sho + -analytic 8.2254676E+2 1.3444003E-1 -4.61668E+4 -2.9856961E+2 2.7847004E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Pr+3 = PrCl2+ + -llnl_gamma 4.1 + log_k 0.056 + delta_h 20.070 #kJ/mol #95haa/sho + -analytic 1.5750521E+3 2.5636087E-1 -8.640606E+4 -5.7323784E+2 5.0506311E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Pr+3 = PrCl3 + -llnl_gamma 3.4 + log_k -0.283 + delta_h 14.109 #kJ/mol #95haa/sho + -analytic 2.2754534E+3 3.6890787E-1 -1.2146797E+5 -8.306082E+2 6.8417122E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Pr+3 = PrCl4- + -llnl_gamma 3.6 + log_k -0.695 + delta_h -4.157 #kJ/mol #95haa/sho + -analytic 1.7182161E+3 2.9070316E-1 -8.5507738E+4 -6.3375482E+2 4.3909277E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Pr+3 = PrCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.756 + delta_h -3.380 #kJ/mol #95haa/sho + -analytic 7.2138626E+2 1.1758392E-1 -3.6202894E+4 -2.6611833E+2 1.8416958E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Pr+3 = PrF+2 + -llnl_gamma 5.7 + log_k 4.262 + delta_h 23.448 #kJ/mol #95haa/sho + -analytic 9.1398788E+2 1.4748959E-1 -5.1312825E+4 -3.2975399E+2 3.0542718E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Pr+3 = PrF2+ + -llnl_gamma 4.1 + log_k 7.424 + delta_h 14.875 #kJ/mol #95haa/sho + -analytic 1.7346648E+3 2.7829632E-1 -9.4856916E+4 -6.2835263E+2 5.57848E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Pr+3 = PrF3 + -llnl_gamma 3.4 + log_k 9.780 + delta_h -6.684 #kJ/mol #95haa/sho + -analytic 2.5235027E+3 4.0409891E-1 -1.3413726E+5 -9.1766238E+2 7.6794967E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Pr+3 = PrF4- + -llnl_gamma 3.6 + log_k 11.697 + delta_h -47.314 #kJ/mol #95haa/sho + -analytic 2.4722098E+3 3.9032688E-1 -1.2770305E+5 -9.0092669E+2 7.1748958E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Pr+3 = PrH2PO4+2 + -llnl_gamma 5.7 + log_k 1.183 + delta_h -6.015 #kJ/mol #95haa/sho + -analytic 8.5579502E+2 1.3661585E-1 -4.8693192E+4 -3.10067E+2 3.1303306E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Pr+3 = PrHCO3+2 + -llnl_gamma 5.7 + log_k 1.936 + delta_h -13.317 #kJ/mol #95haa/sho + -analytic 8.4632289E+2 1.3502981E-1 -4.7807723E+4 -3.0679399E+2 3.0973294E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Pr+3 = PrNO3+2 + -llnl_gamma 5.7 + log_k 0.655 + delta_h -27.588 #kJ/mol #95haa/sho + -analytic 7.8435651E+2 1.2461456E-1 -4.3847358E+4 -2.8544941E+2 2.8921439E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 1.000H2O = PrO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -17.282 + delta_h 155.136 #kJ/mol #95haa/sho + -analytic 2.1505188E+2 3.4941731E-2 -1.5395073E+4 -7.747595E+1 5.2658598E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 2.000H2O = PrO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -37.570 + delta_h 281.272 #kJ/mol #95haa/sho + -analytic -2.1156529E+2 -3.7236822E-2 2.7251464E+3 7.829187E+1 -1.5797207E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 2.000H2O = PrO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -26.575 + delta_h 230.986 #kJ/mol #95haa/sho + -analytic 2.0346398E+2 2.8379542E-2 -1.498398E+4 -7.3311633E+1 -6.079409E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 1.000H2O = PrOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.266 + delta_h 83.714 #kJ/mol #95haa/sho + -analytic 1.568605E+2 2.4159485E-2 -1.1569421E+4 -5.5430282E+1 3.2291166E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 1.000SO4-2 = PrSO4+ + -llnl_gamma 4.1 + log_k -3.607 + delta_h 61.106 #kJ/mol #95haa/sho + -analytic 1.6468349E+3 2.6102645E-1 -9.1474867E+4 -5.9754798E+2 5.078874E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pt+2 + 2.000SO4-2 = Pt(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.858 + delta_h 11.138 #kJ/mol #98sas/sho + -analytic 1.825619E+3 2.8625926E-1 -1.0194747E+5 -6.6013311E+2 6.1585846E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 3.000SO4-2 = Pt(SO4)3-4 + -llnl_gamma 9.6 + log_k 6.242 + delta_h 22.544 #kJ/mol #98sas/sho + -analytic 1.9956647E+3 3.0926635E-1 -1.1461914E+5 -7.1836382E+2 7.1424764E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Pt+2 = PtCl+ + -llnl_gamma 4.1 + log_k 8.692 + delta_h -45.782 #kJ/mol #98sas/sho + -analytic 8.136846E+2 1.3336916E-1 -4.2478118E+4 -2.9625189E+2 2.7354002E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Pt+2 = PtCl2 + -llnl_gamma 3.4 + log_k 15.515 + delta_h -92.745 #kJ/mol #98sas/sho + -analytic 1.6086651E+3 2.6251481E-1 -8.3744569E+4 -5.8633828E+2 5.3618285E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Pt+2 = PtCl3- + -llnl_gamma 3.6 + log_k 18.526 + delta_h -130.801 #kJ/mol #98sas/sho + -analytic 1.5878969E+3 2.6017188E-1 -8.2562704E+4 -5.7909542E+2 5.5922413E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Pt+2 = PtCl4-2 + -llnl_gamma 4.7 + log_k 20.057 + delta_h -177.245 #kJ/mol #98sas/sho + -analytic 1.5484326E+3 2.5438399E-1 -7.9703614E+4 -5.662E+2 5.7008799E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 1.000H2O = PtO + 2.000H+ + -llnl_gamma 3.4 + log_k 4.437 + delta_h -32.955 #kJ/mol #98sas/sho + -analytic 2.8023516E+2 4.6356445E-2 -1.1971125E+4 -1.037808E+2 6.5162285E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 1.000H2O = PtOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k 2.465 + delta_h -13.841 #kJ/mol #98sas/sho + -analytic 1.8597453E+2 2.89547E-2 -9.3880305E+3 -6.7592535E+1 5.8654615E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 1.000SO4-2 = PtSO4 + -llnl_gamma 3.4 + log_k 2.990 + delta_h 2.368 #kJ/mol #98sas/sho + -analytic 1.6713406E+3 2.6568597E-1 -9.0259829E+4 -6.0764518E+2 5.2221456E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Br- + 1.000Rb+ = RbBr + -llnl_gamma 3.4 + log_k -1.217 + delta_h 13.931 #kJ/mol #97sve/sho + -analytic 6.4939177E+2 1.0250026E-1 -3.5678839E+4 -2.3605365E+2 2.0087942E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Rb+ = RbCl + -llnl_gamma 3.4 + log_k -0.947 + delta_h 13.180 #kJ/mol #97sve/sho + -analytic 6.4893651E+2 1.0345519E-1 -3.5314004E+4 -2.3619336E+2 1.9698919E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Rb+ = RbF + -llnl_gamma 3.4 + log_k 1.000 + delta_h 1.899 #kJ/mol #97sve/sho + -analytic 7.2299104E+2 1.1414147E-1 -3.8880808E+4 -2.6290537E+2 2.2158284E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000I- + 1.000Rb+ = RbI + -llnl_gamma 3.4 + log_k -0.960 + delta_h 7.975 #kJ/mol #97sve/sho + -analytic 5.9916632E+2 9.5931446E-2 -3.2538042E+4 -2.1835691E+2 1.8413876E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Rb+ + 1.000H2O = RbOH + 1.000H+ + -llnl_gamma 3.4 + log_k -14.204 + delta_h 64.213 #kJ/mol #97asho/sas + -analytic 5.1747365E-1 -3.1864225E-3 -1.8801903E+3 -1.6746387E+0 -2.9523567E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rh+3 + 2.000SO4-2 = Rh(SO4)2- + -llnl_gamma 3.6 + log_k 2.131 + delta_h 67.868 #kJ/mol #98sas/sho + -analytic 2.551319E+3 4.0341267E-1 -1.4205388E+5 -9.2337766E+2 8.1624977E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 2.000SO4-2 = Rh(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.513 + delta_h 12.231 #kJ/mol #98sas/sho + -analytic 1.8025014E+3 2.8181344E-1 -1.0096726E+5 -6.5150893E+2 6.1115526E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 3.000SO4-2 = Rh(SO4)3-3 + -llnl_gamma 6.7 + log_k 1.969 + delta_h 108.811 #kJ/mol #98sas/sho + -analytic 2.7847276E+3 4.3682983E-1 -1.5921351E+5 -1.0036951E+3 9.2967665E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 3.000SO4-2 = Rh(SO4)3-4 + -llnl_gamma 9.6 + log_k 6.110 + delta_h 22.050 #kJ/mol #98sas/sho + -analytic 1.973948E+3 3.0504126E-1 -1.1363556E+5 -7.1027158E+2 7.099959E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Rh+2 = RhCl+ + -llnl_gamma 4.1 + log_k -0.207 + delta_h 3.515 #kJ/mol #98sas/sho + -analytic 7.9942463E+2 1.3016858E-1 -4.4359067E+4 -2.9095129E+2 2.6916905E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Rh+3 = RhCl+2 + -llnl_gamma 5.7 + log_k 2.022 + delta_h -0.348 #kJ/mol #98sas/sho + -analytic 8.3283361E+2 1.3629397E-1 -4.66684E+4 -3.0224381E+2 2.9300334E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Rh+3 = RhCl2+ + -llnl_gamma 4.1 + log_k 3.303 + delta_h -11.813 #kJ/mol #98sas/sho + -analytic 1.6310717E+3 2.6554033E-1 -8.9751306E+4 -5.9332801E+2 5.5326626E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Rh+2 = RhCl2 + -llnl_gamma 3.4 + log_k -0.773 + delta_h -3.394 #kJ/mol #98sas/sho + -analytic 1.5927413E+3 2.5933664E-1 -8.7318436E+4 -5.8080917E+2 5.2631047E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Rh+3 = RhCl3 + -llnl_gamma 3.4 + log_k 3.338 + delta_h -32.382 #kJ/mol #98sas/sho + -analytic 2.366619E+3 3.8725125E-1 -1.2704145E+5 -8.6423353E+2 7.6313997E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Rh+2 = RhCl3- + -llnl_gamma 3.6 + log_k -2.093 + delta_h -20.215 #kJ/mol #98sas/sho + -analytic 1.5502432E+3 2.5286251E-1 -8.5900495E+4 -5.6587094E+2 5.3864897E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Rh+3 = RhCl4- + -llnl_gamma 3.6 + log_k 3.300 + delta_h -72.492 #kJ/mol #98sas/sho + -analytic 2.3207399E+3 3.7507528E-1 -1.2284848E+5 -8.4908994E+2 7.4479454E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Rh+2 = RhCl4-2 + -llnl_gamma 4.7 + log_k -3.297 + delta_h -56.417 #kJ/mol #98sas/sho + -analytic 1.4969207E+3 2.4443621E-1 -8.2504138E+4 -5.4840384E+2 5.3881494E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 1.000H2O = RhO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -5.400 + delta_h 75.962 #kJ/mol #98sas/sho + -analytic 2.2483762E+2 3.667892E-2 -1.3279613E+4 -8.0884344E+1 3.1195009E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 1.000H2O = RhO + 2.000H+ + -llnl_gamma 3.4 + log_k -15.948 + delta_h 81.032 #kJ/mol #98sas/sho + -analytic 2.918108E+2 4.7802055E-2 -1.9189086E+4 -1.0768961E+2 7.8405239E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 1.000H2O = RhOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.834 + delta_h 43.198 #kJ/mol #98sas/sho + -analytic 1.9955285E+2 3.0147506E-2 -1.382324E+4 -7.2042752E+1 7.3365394E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 1.000H2O = RhOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.498 + delta_h 42.178 #kJ/mol #98sas/sho + -analytic 1.7459634E+2 2.7147056E-2 -1.1659E+4 -6.1672037E+1 5.7958425E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 1.000SO4-2 = RhSO4+ + -llnl_gamma 4.1 + log_k 1.560 + delta_h 31.110 #kJ/mol #98sas/sho + -analytic 1.6670695E+3 2.6422071E-1 -9.1392594E+4 -6.0470485E+2 5.204568E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 1.000SO4-2 = RhSO4 + -llnl_gamma 3.4 + log_k 2.477 + delta_h 4.798 #kJ/mol #98sas/sho + -analytic 1.6662284E+3 2.643244E-1 -9.0242681E+4 -6.0564173E+2 5.221268E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 2.000SO4-2 = Ru(SO4)2- + -llnl_gamma 3.6 + log_k 2.710 + delta_h 64.563 #kJ/mol #98sas/sho + -analytic 2.5456562E+3 4.0235895E-1 -1.4128764E+5 -9.2146744E+2 8.0966633E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 2.000SO4-2 = Ru(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.147 + delta_h 14.572 #kJ/mol #98sas/sho + -analytic 1.8095702E+3 2.8292532E-1 -1.0145972E+5 -6.5407292E+2 6.1319394E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 3.000SO4-2 = Ru(SO4)3-3 + -llnl_gamma 6.7 + log_k 2.328 + delta_h 106.761 #kJ/mol #98sas/sho + -analytic 2.7805071E+3 4.3599372E-1 -1.5859115E+5 -1.0023081E+3 9.2353812E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 3.000SO4-2 = Ru(SO4)3-4 + -llnl_gamma 9.6 + log_k 5.304 + delta_h 27.151 #kJ/mol #98sas/sho + -analytic 1.9783349E+3 3.0571876E-1 -1.1412926E+5 -7.1183982E+2 7.1125138E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Ru+2 = RuCl+ + -llnl_gamma 4.1 + log_k -0.493 + delta_h 5.645 #kJ/mol #98sas/sho + -analytic 8.0086052E+2 1.3040448E-1 -4.4592224E+4 -2.9141572E+2 2.7040583E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Ru+3 = RuCl+2 + -llnl_gamma 5.7 + log_k 2.183 + delta_h -1.019 #kJ/mol #98sas/sho + -analytic 8.4566243E+2 1.3854465E-1 -4.7776586E+4 -3.0665709E+2 3.0454742E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Ru+3 = RuCl2+ + -llnl_gamma 4.1 + log_k 3.779 + delta_h -14.033 #kJ/mol #98sas/sho + -analytic 1.6644313E+3 2.7146021E-1 -9.2650933E+4 -6.0479864E+2 5.8402814E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Ru+2 = RuCl2 + -llnl_gamma 3.4 + log_k -1.293 + delta_h 0.824 #kJ/mol #98sas/sho + -analytic 1.595528E+3 2.5972204E-1 -8.7828475E+4 -5.816473E+2 5.295329E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Ru+3 = RuCl3 + -llnl_gamma 3.4 + log_k 4.335 + delta_h -37.199 #kJ/mol #98sas/sho + -analytic 2.4332648E+3 3.988706E-1 -1.3271343E+5 -8.8718544E+2 8.2273139E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Ru+2 = RuCl3- + -llnl_gamma 3.6 + log_k -2.790 + delta_h -13.870 #kJ/mol #98sas/sho + -analytic 1.55914E+3 2.544506E-1 -8.6909863E+4 -5.6886442E+2 5.4510262E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Ru+3 = RuCl4- + -llnl_gamma 3.6 + log_k 4.194 + delta_h -75.975 #kJ/mol #98sas/sho + -analytic 2.42266E+3 3.9315121E-1 -1.3187021E+5 -8.8413287E+2 8.3862363E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Ru+2 = RuCl4-2 + -llnl_gamma 4.7 + log_k -4.140 + delta_h -47.364 #kJ/mol #98sas/sho + -analytic 1.5103672E+3 2.468895E-1 -8.4008102E+4 -5.528902E+2 5.4881187E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +5.000Cl- + 1.000Ru+3 = RuCl5-2 + -llnl_gamma 4.7 + log_k 3.907 + delta_h -165.659 #kJ/mol #98sas/sho + -analytic 2.4406041E+3 3.9395351E-1 -1.3121619E+5 -8.9436672E+2 8.8003754E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +6.000Cl- + 1.000Ru+3 = RuCl6-3 + -llnl_gamma 6.7 + log_k 3.525 + delta_h -265.789 #kJ/mol #98sas/sho + -analytic 2.398678E+3 3.8299788E-1 -1.242379E+5 -8.8470795E+2 8.5785524E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 1.000H2O = RuO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -3.509 + delta_h 65.666 #kJ/mol #98sas/sho + -analytic 2.1053454E+2 3.4339559E-2 -1.1504754E+4 -7.5918756E+1 1.9210195E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 1.000H2O = RuO + 2.000H+ + -llnl_gamma 3.4 + log_k -15.399 + delta_h 78.642 #kJ/mol #98sas/sho + -analytic 2.8502004E+2 4.6597664E-2 -1.8545838E+4 -1.0524041E+2 7.3798215E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 1.000H2O = RuOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.555 + delta_h 42.231 #kJ/mol #98sas/sho + -analytic 1.9064829E+2 2.88222E-2 -1.3104526E+4 -6.888978E+1 6.7728052E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 1.000H2O = RuOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.234 + delta_h 40.921 #kJ/mol #98sas/sho + -analytic 1.6252471E+2 2.5115178E-2 -1.0499562E+4 -5.7513454E+1 4.6956955E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 1.000SO4-2 = RuSO4+ + -llnl_gamma 4.1 + log_k 2.066 + delta_h 28.223 #kJ/mol #98sas/sho + -analytic 1.6578068E+3 2.6264554E-1 -9.0448177E+4 -6.0149528E+2 5.1271119E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 1.000SO4-2 = RuSO4 + -llnl_gamma 3.4 + log_k 2.403 + delta_h 5.341 #kJ/mol #98sas/sho + -analytic 1.6653938E+3 2.6410378E-1 -9.0244049E+4 -6.053037E+2 5.2208407E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000HS- = S-2 + 1.000H+ + -llnl_gamma 5.0 + log_k -17.100 + delta_h 73.277 #kJ/mol #Internal calculation + -analytic 7.5990924E+2 1.0332456E-1 -4.4624166E+4 -2.7565023E+2 2.1275102E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +1.500HS- + 0.250S2O3-2 = S2-2 + 0.750H2O + -llnl_gamma 4.7 + log_k -3.333 + delta_h 8.189 #kJ/mol #04chi + -analytic -5.0808391E+1 -5.7939636E-3 2.6885856E+3 1.7194332E+1 -2.0986896E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +2.000SO3-2 + 2.000H+ = S2O5-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 12.850 + delta_h 2.605 #kJ/mol #Internal calculation + -analytic 1.4609098E+3 2.3526643E-1 -8.090417E+4 -5.2657763E+2 4.9896902E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +2.000HS- + 0.500S2O3-2 + 1.000H+ = S3-2 + 1.500H2O + -llnl_gamma 4.7 + log_k 7.903 + delta_h -44.062 #kJ/mol #04chi + -analytic 6.4105216E+2 1.0610644E-1 -3.2939051E+4 -2.3376269E+2 2.144492E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +1.000S2O4-2 + 1.000SO3-2 + 2.000H+ = S3O6-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 18.881 + delta_h -68.607 #kJ/mol #97asho/sas + -analytic 1.4125857E+3 2.2730359E-1 -7.4567136E+4 -5.1132411E+2 4.7880078E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.500HS- + 0.750S2O3-2 + 2.000H+ = S4-2 + 2.250H2O + -llnl_gamma 4.7 + log_k 18.036 + delta_h -90.143 #kJ/mol #04chi + -analytic 1.3325896E+3 2.1804958E-1 -6.8851089E+4 -4.8463888E+2 4.4953752E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +1.000S2O3-2 + 1.000S2O4-2 + 2.000H+ = S4O6-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 27.056 + delta_h -104.283 #kJ/mol #97asho/sas + -analytic 1.509226E+3 2.4211391E-1 -7.8114083E+4 -5.4560243E+2 5.1288867E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +3.000HS- + 1.000S2O3-2 + 3.000H+ = S5-2 + 3.000H2O + -llnl_gamma 4.7 + log_k 27.949 + delta_h -134.964 #kJ/mol #04chi + -analytic 2.027203E+3 3.3042854E-1 -1.0499647E+5 -7.366256E+2 6.8555421E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +2.500S2O3-2 + 3.000H+ = S5O6-2 + 1.500H2O + -llnl_gamma 4.7 + log_k 0.871 + delta_h 26.266 #kJ/mol #97asho/sas + -analytic 2.1005465E+3 3.3737902E-1 -1.1779345E+5 -7.6187185E+2 7.1131185E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +4.000HS- + 2.000Sb(OH)3 + 2.000H+ = Sb2S4-2 + 6.000H2O + -llnl_gamma 4.7 + log_k 43.519 + delta_h -258.255 #kJ/mol #Internal calculation + -analytic 1.1425624E+3 2.0226605E-1 -4.4375611E+4 -4.2266863E+2 3.1427329E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000CN- + 0.500HS- + 0.250S2O3-2 + 1.000H+ = SCN- + 0.750H2O + -llnl_gamma 3.5 + log_k 23.306 + delta_h -117.402 #kJ/mol #97asho/sas + -analytic 7.1893928E+2 1.1608779E-1 -3.3663289E+4 -2.6057297E+2 2.4386067E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sc+3 + 1.000H2O = ScO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -9.732 + delta_h 106.303 #kJ/mol #97asho/sas + -analytic 1.8771228E+2 3.0715425E-2 -1.0976497E+4 -6.8152772E+1 -1.0201253E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sc+3 + 2.000H2O = ScO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -25.989 + delta_h 206.682 #kJ/mol #97asho/sas + -analytic -2.3820422E+2 -4.1309483E-2 7.3527354E+3 8.7856356E+1 -1.5577674E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sc+3 + 1.000H2O = ScOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -4.308 + delta_h 60.247 #kJ/mol #97asho/sas + -analytic 1.3842768E+2 2.1384803E-2 -8.6113214E+3 -4.925553E+1 1.4670462E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CN- + 0.750HSe- + 0.250SeO4-2 + 1.250H+ = SeCN- + 1.000H2O + -llnl_gamma 3.6 + log_k 43.890 + delta_h -221.410 #kJ/mol #97asho/sas + -analytic 9.452807E+2 1.5128321E-1 -4.0871323E+4 -3.4175692E+2 3.2217591E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +6.000F- + 1.000SO4-2 + 8.000H+ = SF6 + 4.000H2O + -llnl_gamma 3.4 + log_k -70.065 + delta_h 548.922 #kJ/mol #01sch/sho + -analytic 6.0803233E+3 9.6429773E-1 -3.7059279E+5 -2.1964555E+3 2.1340358E+7 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +2.000H4SiO4 = Si2O2(OH)5- + 1.000H2O + 1.000H+ + -llnl_gamma 3.6 + log_k -8.500 + delta_h 21.714 #kJ/mol #Internal calculation + -analytic 1.601384E+2 2.2967889E-2 -6.9307816E+3 -6.1445436E+1 -1.7592628E+4 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +2.000H4SiO4 = Si2O3(OH)4-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -19.400 + delta_h 57.128 #kJ/mol #Internal calculation + -analytic 2.4483144E+2 2.2967889E-2 -1.2759796E+4 -9.2176672E+1 -1.7592628E+4 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +3.000H4SiO4 = Si3O5(OH)5-3 + 2.000H2O + 3.000H+ + -llnl_gamma 4.5 + log_k -29.401 + delta_h 87.404 #kJ/mol #Internal calculation + -analytic 3.7867599E+2 3.6141463E-2 -1.9849346E+4 -1.4240552E+2 8.5342353E+3 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +3.000H4SiO4 = Si3O6(OH)3-3 + 3.000H2O + 3.000H+ + -llnl_gamma 4.5 + log_k -29.401 + delta_h 87.404 #kJ/mol #Internal calculation + -analytic 4.0153365E+2 3.9520722E-2 -2.108976E+4 -1.5068655E+2 7.8380589E+4 + #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O12H4-4 + 4.000H2O + 4.000H+ + -llnl_gamma 9.6 + log_k -39.201 + delta_h 116.539 #kJ/mol #Internal calculation + -analytic 5.353782E+2 5.2694296E-2 -2.811968E+4 -2.0091539E+2 1.0450745E+5 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O6(OH)6-2 + 4.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -15.201 + delta_h 33.154 #kJ/mol #Internal calculation + -analytic 3.659921E+2 5.2694296E-2 -1.5805722E+4 -1.3945292E+2 1.0450745E+5 + #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O7(OH)6-4 + 3.000H2O + 4.000H+ + -llnl_gamma 9.6 + log_k -39.101 + delta_h 115.968 #kJ/mol #Internal calculation + -analytic 5.1252054E+2 4.9315037E-2 -2.6849451E+4 -1.9263437E+2 3.4661098E+4 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O8(OH)4-4 + 4.000H2O + 4.000H+ + -llnl_gamma 9.6 + log_k -39.101 + delta_h 115.968 #kJ/mol #Internal calculation + -analytic 5.353782E+2 5.2694296E-2 -2.8089865E+4 -2.0091539E+2 1.0450745E+5 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +6.000H4SiO4 = Si6O15-6 + 9.000H2O + 6.000H+ + -llnl_gamma 4.5 + log_k -61.503 + delta_h 190.220 #kJ/mol #Internal calculation + -analytic 8.7164025E+2 8.9179221E-2 -4.6705767E+4 -3.2621617E+2 3.6630024E+5 + #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +6.000F- + 1.000H4SiO4 + 4.000H+ = SiF6-2 + 4.000H2O + -llnl_gamma 4.7 + log_k 26.230 + delta_h -59.090 #kJ/mol #88sho/hel + -analytic 2.9934391E+3 4.815153E-1 -1.587155E+5 -1.0854045E+3 9.5404116E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 88sho/hel; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Cl- + 1.000Sm+3 = SmCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.474 #kJ/mol #95haa/sho + -analytic 8.1417583E+2 1.3280258E-1 -4.5595045E+4 -2.9554718E+2 2.7369344E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Sm+3 = SmCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 19.990 #kJ/mol #95haa/sho + -analytic 1.5580755E+3 2.5323144E-1 -8.5086474E+4 -5.67261E+2 4.928058E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Sm+3 = SmCl3 + -llnl_gamma 3.4 + log_k -0.356 + delta_h 13.779 #kJ/mol #95haa/sho + -analytic 2.2472217E+3 3.6383443E-1 -1.1911355E+5 -8.2077824E+2 6.6150902E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Sm+3 = SmCl4- + -llnl_gamma 3.6 + log_k -0.768 + delta_h -5.236 #kJ/mol #95haa/sho + -analytic 1.6568872E+3 2.8048624E-1 -8.0746942E+4 -6.1229656E+2 3.9675208E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Sm+3 = SmCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.462 + delta_h -5.178 #kJ/mol #95haa/sho + -analytic 7.183597E+2 1.1692218E-1 -3.5990243E+4 -2.64966E+2 1.8374698E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Sm+3 = SmF+2 + -llnl_gamma 5.7 + log_k 4.409 + delta_h 22.985 #kJ/mol #95haa/sho + -analytic 9.0555003E+2 1.4583404E-1 -5.0713933E+4 -3.2667713E+2 3.0059032E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Sm+3 = SmF2+ + -llnl_gamma 4.1 + log_k 7.718 + delta_h 13.451 #kJ/mol #95haa/sho + -analytic 1.7179557E+3 2.7518278E-1 -9.3475565E+4 -6.2242385E+2 5.4564423E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Sm+3 = SmF3 + -llnl_gamma 3.4 + log_k 10.147 + delta_h -8.776 #kJ/mol #95haa/sho + -analytic 2.4954036E+3 3.9902558E-1 -1.3169091E+5 -9.078329E+2 7.4528808E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Sm+3 = SmF4- + -llnl_gamma 3.6 + log_k 12.137 + delta_h -50.074 #kJ/mol #95haa/sho + -analytic 2.0120174E+3 3.2837719E-1 -9.9124744E+4 -7.3741492E+2 5.2771225E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Sm+3 = SmH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -5.553 #kJ/mol #95haa/sho + -analytic 8.469815E+2 1.3486836E-1 -4.8141097E+4 -3.0688495E+2 3.0825426E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Sm+3 = SmHCO3+2 + -llnl_gamma 5.7 + log_k 1.789 + delta_h 8.851 #kJ/mol #95haa/sho + -analytic 8.6053979E+2 1.37448E-1 -4.9163484E+4 -3.1096544E+2 3.0781942E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Sm+3 = SmNO3+2 + -llnl_gamma 5.7 + log_k 0.801 + delta_h -29.298 #kJ/mol #95haa/sho + -analytic 7.7581105E+2 1.2291034E-1 -4.3203226E+4 -2.8239324E+2 2.8456925E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 1.000H2O = SmO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.476 + delta_h 150.160 #kJ/mol #95haa/sho + -analytic 2.1723031E+2 3.5096449E-2 -1.5517824E+4 -7.8097469E+1 9.9892946E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 2.000H2O = SmO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -35.005 + delta_h 266.129 #kJ/mol #95haa/sho + -analytic -2.0144743E+2 -3.5964054E-2 2.6216666E+3 7.4845743E+1 -1.4959409E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 2.000H2O = SmO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.915 + delta_h 226.722 #kJ/mol #95haa/sho + -analytic 3.2264693E+2 4.8800504E-2 -2.1330832E+4 -1.1692234E+2 -2.0013885E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 1.000H2O = SmOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.973 + delta_h 81.791 #kJ/mol #95haa/sho + -analytic 1.604726E+2 2.4561137E-2 -1.1909836E+4 -5.6581066E+1 3.7186057E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Sm+3 = SmSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.890 #kJ/mol #95haa/sho + -analytic 1.6441727E+3 2.6039619E-1 -8.9216864E+4 -5.9647906E+2 5.075477E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sn+2 + 1.000H2O = SnO + 2.000H+ + -llnl_gamma 3.4 + log_k -7.072 + delta_h 42.963 #kJ/mol #97asho/sas + -analytic 1.9003412E+2 2.9470557E-2 -1.0300215E+4 -7.0305864E+1 2.3307576E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sn+2 + 1.000H2O = SnOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.407 + delta_h 27.532 #kJ/mol #97asho/sas + -analytic 1.5185251E+2 2.26432E-2 -8.6556514E+3 -5.515485E+1 3.1095711E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000Sr+2 = Sr(CO3) + 1.000H+ + -llnl_gamma 3.4 + log_k -7.522 + delta_h 36.523 #kJ/mol #Internal calculation + -analytic 7.1800764E+2 1.1713203E-1 -3.8145718E+4 -2.6405068E+2 1.8547892E+6 + #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Sr+2 = Sr(HCO3)+ + -llnl_gamma 4.1 + log_k 1.180 + delta_h 25.315 #kJ/mol #Internal calculation + -analytic 9.6006291E+2 1.5199542E-1 -5.5122473E+4 -3.4633219E+2 3.3475266E+6 + #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 95sho/kor; V°: 95sho/kor; + +1.000H2AsO4- + 1.000Sr+2 = SrAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -13.586 + delta_h 106.774 #kJ/mol #Internal calculation + -analytic 3.0904863E+2 4.4557984E-2 -1.8324214E+4 -1.1237079E+2 3.1953453E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Sr+2 = SrCl+ + -llnl_gamma 4.1 + log_k -0.230 + delta_h 7.551 #kJ/mol #Internal calculation + -analytic 8.1483398E+2 1.3239255E-1 -4.5357313E+4 -2.963007E+2 2.7351726E+6 + #References = LogK/DGf: 96bou; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Sr+2 = SrF+ + -llnl_gamma 4.1 + log_k 0.174 + delta_h 4.780 #kJ/mol #97sve/sho + -analytic 8.549729E+2 1.3681732E-1 -4.7790892E+4 -3.1037473E+2 2.9070099E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Sr+2 = SrH2AsO3+ + -llnl_gamma 4.1 + log_k 0.399 + delta_h 0.626 #kJ/mol #Internal calculation + -analytic 6.6325279E+2 1.0241162E-1 -3.4997932E+4 -2.4144609E+2 1.9057574E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Sr+2 = SrH2AsO4+ + -llnl_gamma 4.1 + log_k 0.820 + delta_h 3.838 #kJ/mol #Internal calculation + -analytic 8.639698E+2 1.3631157E-1 -4.8294405E+4 -3.1311061E+2 2.9300089E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Sr+2 = SrH2PO4+ + -llnl_gamma 4.1 + log_k 0.830 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000H2AsO4- + 1.000Sr+2 = SrHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.151 + delta_h 16.090 #kJ/mol #Internal calculation + -analytic 8.6810085E+2 1.3702965E-1 -4.6939884E+4 -3.1741842E+2 2.5566666E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Sr+2 = SrHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.700 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Sr+2 + 1.000H2O = SrOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -13.290 + delta_h 82.608 #kJ/mol #Internal calculation + -analytic 1.3925835E+2 2.0503061E-2 -1.0913316E+4 -5.0593077E+1 2.7838631E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- + 1.000Sr+2 = SrP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -12.410 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000H2PO4- + 1.000Sr+2 = SrPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -13.560 + #References = LogK/DGf: 96bou; + #References = LogK/DGf: 96bou; V°: Default value; + +1.000SO4-2 + 1.000Sr+2 = SrSO4 + -llnl_gamma 3.4 + log_k 2.300 + delta_h 7.029 #kJ/mol #06bla/ign + -analytic 1.7733534E+3 2.6670392E-1 -9.749797E+4 -6.4131673E+2 5.6300692E+6 + #References = LogK/DGf: 06bla/ign; DHf/DHr: 06bla/ign; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Tb+3 = TbCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 14.019 #kJ/mol #95haa/sho + -analytic 8.2636481E+2 1.3516859E-1 -4.6636167E+4 -2.9986384E+2 2.8440981E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Tb+3 = TbCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 17.994 #kJ/mol #95haa/sho + -analytic 1.5907027E+3 2.592204E-1 -8.7918639E+4 -5.7868264E+2 5.2257141E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Tb+3 = TbCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 10.206 #kJ/mol #95haa/sho + -analytic 2.3151289E+3 3.7630951E-1 -1.2477837E+5 -8.447025E+2 7.1928096E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Tb+3 = TbCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -11.803 #kJ/mol #95haa/sho + -analytic 2.1704367E+3 3.5191379E-1 -1.1409893E+5 -7.9440799E+2 6.4180439E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tb+3 = TbCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.389 + delta_h -6.595 #kJ/mol #95haa/sho + -analytic 7.1212831E+2 1.1821708E-1 -3.5408797E+4 -2.6324867E+2 1.8124921E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Tb+3 = TbF+2 + -llnl_gamma 5.7 + log_k 4.702 + delta_h 22.684 #kJ/mol #95haa/sho + -analytic 9.1896886E+2 1.484885E-1 -5.1773866E+4 -3.3134581E+2 3.1117157E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Tb+3 = TbF2+ + -llnl_gamma 4.1 + log_k 8.231 + delta_h 12.020 #kJ/mol #95haa/sho + -analytic 1.7544768E+3 2.8187668E-1 -9.6470633E+4 -6.350988E+2 5.7591387E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Tb+3 = TbF3 + -llnl_gamma 3.4 + log_k 10.807 + delta_h -11.918 #kJ/mol #95haa/sho + -analytic 2.5641193E+3 4.1150067E-1 -1.3737827E+5 -9.3175712E+2 8.0306002E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Tb+3 = TbF4- + -llnl_gamma 3.6 + log_k 12.943 + delta_h -56.422 #kJ/mol #95haa/sho + -analytic 2.5515215E+3 4.0376241E-1 -1.3381147E+5 -9.2866045E+2 7.8008608E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Tb+3 = TbH2PO4+2 + -llnl_gamma 5.7 + log_k 0.963 + delta_h -7.005 #kJ/mol #95haa/sho + -analytic 8.5978775E+2 1.3733185E-1 -4.9177828E+4 -3.1148232E+2 3.1926878E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tb+3 = TbHCO3+2 + -llnl_gamma 5.7 + log_k 1.716 + delta_h -14.557 #kJ/mol #95haa/sho + -analytic 8.5058122E+2 1.3578331E-1 -4.8298031E+4 -3.0831879E+2 3.1608553E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Tb+3 = TbNO3+2 + -llnl_gamma 5.7 + log_k 0.508 + delta_h -31.242 #kJ/mol #95haa/sho + -analytic 7.8947978E+2 1.2540017E-1 -4.430973E+4 -2.8736954E+2 2.9630741E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 1.000H2O = TbO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.183 + delta_h 146.740 #kJ/mol #95haa/sho + -analytic 2.0816256E+2 3.3910407E-2 -1.4725197E+4 -7.5027614E+1 5.1884448E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 2.000H2O = TbO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -34.198 + delta_h 258.906 #kJ/mol #95haa/sho + -analytic -1.9759152E+2 -3.5265685E-2 2.5663792E+3 7.3395747E+1 -1.4501139E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 2.000H2O = TbO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.036 + delta_h 219.580 #kJ/mol #95haa/sho + -analytic 2.2033529E+2 3.2200812E-2 -1.5776727E+4 -7.9521389E+1 -4.6987081E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 1.000H2O = TbOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.827 + delta_h 79.582 #kJ/mol #95haa/sho + -analytic 1.547826E+2 2.3885736E-2 -1.1340663E+4 -5.4726702E+1 3.3100949E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Tb+3 = TbSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.266 #kJ/mol #95haa/sho + -analytic 1.6378326E+3 2.5957663E-1 -8.8820607E+4 -5.9425471E+2 5.0533778E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tl+3 + 2.000H2O = Tl(OH)2+ + 2.000H+ + -llnl_gamma 4.1 + log_k -1.569 + delta_h 59.815 #kJ/mol #Internal calculation + -analytic 4.276899E+2 6.2849603E-2 -2.3635778E+4 -1.5324922E+2 9.3179018E+5 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 17abla; V°: Default value; + +1.000Tl+3 + 1.000SO4-2 = Tl(SO4)+ + -llnl_gamma 4.1 + log_k 4.380 + delta_h 11.958 #kJ/mol #Internal calculation + -analytic 1.8636088E+3 2.9458748E-1 -1.0166459E+5 -6.7594831E+2 5.9127165E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 17abla; V°: Default value; + +1.000Tl+3 + 1.000Cl- = TlCl+2 + -llnl_gamma 5.7 + log_k 7.743 + delta_h -27.242 #kJ/mol #Internal calculation + -analytic 7.8251767E+2 1.2726102E-1 -4.0012323E+4 -2.8493738E+2 2.3595147E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Tl+ = TlCl + -llnl_gamma 3.4 + log_k 0.523 + delta_h -11.690 #kJ/mol #09xio + -analytic 6.4703688E+2 1.0349976E-1 -3.4122179E+4 -2.3650095E+2 1.9805354E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: 09xio; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Tl+3 + 2.000Cl- = TlCl2+ + -llnl_gamma 4.1 + log_k 13.500 + delta_h -44.780 #kJ/mol #Internal calculation + -analytic 1.750453E+3 2.816997E-1 -9.1629414E+4 -6.3647215E+2 5.4486013E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Tl+ + 2.000Cl- = TlCl2- + -llnl_gamma 3.6 + log_k 0.003 + delta_h -17.850 #kJ/mol #82wag/eva + -analytic 1.3893312E+3 2.1764915E-1 -7.5784562E+4 -5.0568142E+2 4.5547295E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +1.000Tl+3 + 3.000Cl- = TlCl3 + -llnl_gamma 3.4 + log_k 16.500 + delta_h -47.473 #kJ/mol #Internal calculation + -analytic 2.3934561E+3 3.8436306E-1 -1.2660392E+5 -8.695951E+2 7.5411857E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Tl+3 + 4.000Cl- = TlCl4- + -llnl_gamma 3.6 + log_k 18.340 + delta_h -42.353 #kJ/mol #Internal calculation + -analytic 3.0366682E+3 4.8702642E-1 -1.6198657E+5 -1.102718E+3 9.6337701E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Tl+ + 1.000HCO3- = TlCO3- + 1.000H+ + -llnl_gamma 3.6 + log_k -8.170 + delta_h 11.100 #kJ/mol #17abla + -analytic 7.4259247E+2 1.0785127E-1 -4.1546607E+4 -2.7059371E+2 2.3108902E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000F- + 1.000Tl+ = TlF + -llnl_gamma 3.4 + log_k 0.100 + delta_h 7.510 #kJ/mol #Internal calculation + -analytic 7.2685203E+2 1.1460803E-1 -3.9447315E+4 -2.6421614E+2 2.2374603E+6 + #References = LogK/DGf: 09xio; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Tl+ + 1.000HCO3- = TlHCO3 + -llnl_gamma 3.4 + log_k 0.900 + delta_h 8.480 #kJ/mol #17abla + -analytic 6.9710431E+2 1.0785127E-1 -3.9001479E+4 -2.5199482E+2 2.3108902E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000HS- + 1.000Tl+ = TlHS + -llnl_gamma 3.4 + log_k 2.710 + delta_h 8.473 #kJ/mol #17abla + -analytic 7.5537387E+2 1.1564699E-1 -4.2183587E+4 -2.7228448E+2 2.497071E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000Tl+3 + 2.000H2O = TlO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -14.999 + delta_h 155.556 #kJ/mol #Internal calculation + -analytic -2.5181581E+2 -4.4884683E-2 1.4153163E+4 9.1700236E+1 -2.1492104E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+3 + 1.000H2O = TlOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -0.643 + delta_h 10.635 #kJ/mol #Internal calculation + -analytic 9.8777617E+1 1.4275663E-2 -4.2930168E+3 -3.6285945E+1 4.5243559E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+ + 1.000H2O = TlOH + 1.000H+ + -llnl_gamma 3.4 + log_k -13.310 + delta_h 58.236 #kJ/mol #Internal calculation + -analytic -1.0817025E+1 -5.1018864E-3 -1.0444619E+3 2.47141E+0 -3.185702E+5 + #References = LogK/DGf: 09xio; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+ + 1.000H2PO4- = TlPO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -16.020 + delta_h 3.600 #kJ/mol #17abla + -analytic 7.9859702E+2 1.093656E-1 -4.4043205E+4 -2.9325723E+2 2.3239556E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000Tl+ + 1.000SO4-2 = TlSO4- + -llnl_gamma 3.6 + log_k 1.380 + delta_h -0.840 #kJ/mol #82wag/eva + -analytic 1.5130977E+3 2.3053693E-1 -8.4059499E+4 -5.4758948E+2 5.0188448E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Tm+3 = TmCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 13.021 #kJ/mol #95haa/sho + -analytic 8.2725632E+2 1.3522175E-1 -4.6781855E+4 -3.0014594E+2 2.8689264E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Tm+3 = TmCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 15.499 #kJ/mol #95haa/sho + -analytic 1.5966813E+3 2.6008996E-1 -8.84748E+4 -5.8078391E+2 5.2992244E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Tm+3 = TmCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 5.216 #kJ/mol #95haa/sho + -analytic 2.3311354E+3 3.7940257E-1 -1.2591841E+5 -8.5061726E+2 7.3288759E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Tm+3 = TmCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -20.411 #kJ/mol #95haa/sho + -analytic 2.1934665E+3 3.5555517E-1 -1.1596197E+5 -8.0269123E+2 6.6517968E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tm+3 = TmCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.096 + delta_h -9.266 #kJ/mol #95haa/sho + -analytic 7.3741418E+2 1.1985883E-1 -3.6824595E+4 -2.7200984E+2 1.8965307E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Tm+3 = TmF+2 + -llnl_gamma 5.7 + log_k 4.848 + delta_h 23.594 #kJ/mol #95haa/sho + -analytic 9.2055759E+2 1.4875293E-1 -5.1992818E+4 -3.3175993E+2 3.1328809E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Tm+3 = TmF2+ + -llnl_gamma 4.1 + log_k 8.451 + delta_h 12.511 #kJ/mol #95haa/sho + -analytic 1.762581E+3 2.8321851E-1 -9.7201588E+4 -6.3778056E+2 5.830526E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Tm+3 = TmF3 + -llnl_gamma 3.4 + log_k 11.100 + delta_h -12.843 #kJ/mol #95haa/sho + -analytic 2.5811298E+3 4.145936E-1 -1.3873053E+5 -9.3767144E+2 8.1666603E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Tm+3 = TmF4- + -llnl_gamma 3.6 + log_k 13.309 + delta_h -60.635 #kJ/mol #95haa/sho + -analytic 2.5968348E+3 4.1089632E-1 -1.3698788E+5 -9.4470499E+2 8.0925281E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Tm+3 = TmH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -9.794 #kJ/mol #95haa/sho + -analytic 8.6117111E+2 1.3741492E-1 -4.9286862E+4 -3.1200594E+2 3.2217149E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tm+3 = TmHCO3+2 + -llnl_gamma 5.7 + log_k 1.789 + delta_h 4.984 #kJ/mol #95haa/sho + -analytic 8.6648825E+2 1.387482E-1 -4.9876381E+4 -3.1307529E+2 3.1915913E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Tm+3 = TmNO3+2 + -llnl_gamma 5.7 + log_k 0.215 + delta_h -34.060 #kJ/mol #95haa/sho + -analytic 7.9323793E+2 1.2571561E-1 -4.4605263E+4 -2.888348E+2 3.0049896E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 1.000H2O = TmO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.890 + delta_h 142.945 #kJ/mol #95haa/sho + -analytic 2.0545696E+2 3.3376845E-2 -1.4711688E+4 -7.3957503E+1 9.3189542E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 2.000H2O = TmO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -32.659 + delta_h 247.001 #kJ/mol #95haa/sho + -analytic -2.0085342E+2 -3.5879637E-2 2.6085707E+3 7.4866442E+1 -1.3431204E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 2.000H2O = TmO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.156 + delta_h 211.940 #kJ/mol #95haa/sho + -analytic 2.45708E+2 3.6308603E-2 -1.73663E+4 -8.8563737E+1 -2.9312229E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 1.000H2O = TmOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.680 + delta_h 77.123 #kJ/mol #95haa/sho + -analytic 1.5542484E+2 2.3881134E-2 -1.1537644E+4 -5.4868008E+1 3.7688406E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Tm+3 = TmSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 19.684 #kJ/mol #95haa/sho + -analytic 1.6450215E+3 2.6061676E-1 -8.9241948E+4 -5.9684934E+2 5.0765906E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000U+4 + 1.000H2O = U(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -0.533 + delta_h 46.808 #kJ/mol #97bsho/sas + -analytic 1.4994368E+2 2.387185E-2 -9.5100277E+3 -5.2425834E+1 3.57955E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+3 + 1.000H2O = UO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -12.701 + delta_h 130.982 #kJ/mol #97bsho/sas + -analytic 2.0886554E+2 3.383063E-2 -1.3271703E+4 -7.5398437E+1 -5.0777344E+4 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+4 + 1.000H2O = UO+2 + 2.000H+ + -llnl_gamma 5.7 + log_k -1.999 + delta_h 73.139 #kJ/mol #97bsho/sas + -analytic 2.0859076E+2 3.4819859E-2 -1.1122129E+4 -7.4710262E+1 1.0648873E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+4 + 2.000H2O = UO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -4.548 + delta_h 76.066 #kJ/mol #97bsho/sas + -analytic 5.4725996E+2 9.0640876E-2 -3.0028487E+4 -1.9888477E+2 1.245457E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 1.000H2O = UO2OH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.210 + delta_h 43.313 #kJ/mol #97bsho/sas + -analytic 1.0031917E+2 1.6446281E-2 -5.9122732E+3 -3.6843066E+1 5.0064359E+4 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+ + 1.000H2O = UO2OH + 1.000H+ + -llnl_gamma 3.4 + log_k -18.155 + delta_h 72.918 #kJ/mol #97bsho/sas + -analytic 2.4094706E+2 3.7064053E-2 -1.8701958E+4 -8.839972E+1 1.0057097E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 1.000H2O = UO3 + 2.000H+ + -llnl_gamma 3.4 + log_k -10.304 + delta_h 51.185 #kJ/mol #97bsho/sas + -analytic 2.0564115E+2 3.5316098E-2 -1.1430037E+4 -7.7304802E+1 2.7978288E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+ + 1.000H2O = UO3- + 2.000H+ + -llnl_gamma 3.6 + log_k -36.480 + delta_h 170.532 #kJ/mol #97bsho/sas + -analytic -3.5272956E+2 -6.1588589E-2 7.3245496E+3 1.2870494E+2 -7.4903473E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 2.000H2O = UO4-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -33.011 + delta_h 142.227 #kJ/mol #97bsho/sas + -analytic -1.0830094E+3 -1.7714535E-1 5.2803562E+4 3.9125126E+2 -3.7704336E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+3 + 1.000H2O = UOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -6.177 + delta_h 73.411 #kJ/mol #97bsho/sas + -analytic 1.4477018E+2 2.2167814E-2 -9.8257942E+3 -5.1251545E+1 1.9713067E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000V+3 + 1.000H2O = VO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -6.214 + delta_h 89.338 #kJ/mol #97asho/sas + -analytic 1.8770925E+2 3.0762416E-2 -9.191893E+3 -6.8514039E+1 -2.4283861E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO2+ + 2.000H2O = VO4-3 + 4.000H+ + -llnl_gamma 6.7 + log_k -28.408 + delta_h 89.131 #kJ/mol #97asho/sas + -analytic -1.3114652E+3 -2.2432087E-1 5.8918005E+4 4.8012618E+2 -3.1747366E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000V+2 + 1.000H2O = VOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -6.507 + delta_h 34.502 #kJ/mol #97asho/sas + -analytic 2.0303204E+2 3.1037934E-2 -1.3814423E+4 -7.3280231E+1 7.882834E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000V+3 + 1.000H2O = VOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.256 + delta_h 47.409 #kJ/mol #97asho/sas + -analytic 1.2096157E+2 1.845495E-2 -6.4511051E+3 -4.3279191E+1 7.9506606E+2 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO+2 + 1.000H2O = VOOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.628 + delta_h 29.107 #kJ/mol #97asho/sas + -analytic 1.2330351E+2 1.8146401E-2 -7.1321182E+3 -4.5523874E+1 1.9784396E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Yb+3 = YbCl+2 + -llnl_gamma 5.7 + log_k 0.333 + delta_h 13.785 #kJ/mol #95haa/sho + -analytic 8.2488423E+2 1.3489634E-1 -4.6522628E+4 -2.9931533E+2 2.835956E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Yb+3 = YbCl2+ + -llnl_gamma 4.1 + log_k -0.079 + delta_h 17.474 #kJ/mol #95haa/sho + -analytic 1.5878435E+3 2.5863557E-1 -8.7707501E+4 -5.776944E+2 5.2095498E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Yb+3 = YbCl3 + -llnl_gamma 3.4 + log_k -0.565 + delta_h 8.358 #kJ/mol #95haa/sho + -analytic 2.3001243E+3 3.7624264E-1 -1.238496E+5 -8.3980541E+2 7.1622904E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Yb+3 = YbCl4- + -llnl_gamma 3.6 + log_k -0.976 + delta_h -16.270 #kJ/mol #95haa/sho + -analytic 2.1638442E+3 3.5055953E-1 -1.1343596E+5 -7.9234149E+2 6.3757397E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Yb+3 = YbCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -1.865 + delta_h -9.464 #kJ/mol #95haa/sho + -analytic 7.4106225E+2 1.2046266E-1 -3.7100486E+4 -2.7321439E+2 1.9240136E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Yb+3 = YbF+2 + -llnl_gamma 5.7 + log_k 5.006 + delta_h 23.066 #kJ/mol #95haa/sho + -analytic 9.1795409E+2 1.4835747E-1 -5.1674345E+4 -3.308834E+2 3.1010883E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Yb+3 = YbF2+ + -llnl_gamma 4.1 + log_k 8.609 + delta_h 11.983 #kJ/mol #95haa/sho + -analytic 1.7534876E+3 2.8169934E-1 -9.6314159E+4 -6.3465987E+2 5.7421677E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Yb+3 = YbF3 + -llnl_gamma 3.4 + log_k 11.331 + delta_h -13.539 #kJ/mol #95haa/sho + -analytic 2.5629877E+3 4.114338E-1 -1.3704775E+5 -9.3138904E+2 8.000081E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Yb+3 = YbF4- + -llnl_gamma 3.6 + log_k 13.541 + delta_h -60.458 #kJ/mol #95haa/sho + -analytic 2.5622312E+3 4.0508844E-1 -1.3402564E+5 -9.3263429E+2 7.8047796E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Yb+3 = YbH2PO4+2 + -llnl_gamma 5.7 + log_k 1.268 + delta_h -9.505 #kJ/mol #95haa/sho + -analytic 8.5853809E+2 1.370498E-1 -4.8983311E+4 -3.1106042E+2 3.1875313E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Yb+3 = YbHCO3+2 + -llnl_gamma 5.7 + log_k 2.014 + delta_h 5.195 #kJ/mol #95haa/sho + -analytic 8.6528139E+2 1.3862051E-1 -4.9643048E+4 -3.1266004E+2 3.1613912E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Yb+3 = YbNO3+2 + -llnl_gamma 5.7 + log_k 0.373 + delta_h -32.716 #kJ/mol #95haa/sho + -analytic 7.8981467E+2 1.2529386E-1 -4.4290871E+4 -2.87586E+2 2.9660968E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 1.000H2O = YbO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.585 + delta_h 142.704 #kJ/mol #95haa/sho + -analytic 2.0861033E+2 3.3977007E-2 -1.483219E+4 -7.5048398E+1 9.9930406E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 2.000H2O = YbO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -32.501 + delta_h 247.846 #kJ/mol #95haa/sho + -analytic -2.0532378E+2 -3.6413396E-2 2.9680257E+3 7.6478357E+1 -1.3792715E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 2.000H2O = YbO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -23.705 + delta_h 210.986 #kJ/mol #95haa/sho + -analytic 2.4276523E+2 3.5582437E-2 -1.7020496E+4 -8.7428351E+1 -3.2501542E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 1.000H2O = YbOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.449 + delta_h 77.175 #kJ/mol #95haa/sho + -analytic 1.5766009E+2 2.4335116E-2 -1.1632886E+4 -5.5626954E+1 3.8205078E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Yb+3 = YbSO4+ + -llnl_gamma 4.1 + log_k 3.807 + delta_h 19.531 #kJ/mol #95haa/sho + -analytic 1.6441652E+3 2.605671E-1 -8.9159178E+4 -5.9652084E+2 5.0711413E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Y+3 + 1.000H2O = YO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.403 + delta_h 144.876 #kJ/mol #97asho/sas + -analytic 1.7383177E+2 2.839874E-2 -1.2141049E+4 -6.3107802E+1 -1.6216002E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Y+3 + 2.000H2O = YO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -36.471 + delta_h 267.261 #kJ/mol #97asho/sas + -analytic -2.2299951E+2 -3.9318553E-2 3.5552163E+3 8.2320621E+1 -1.5440345E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Y+3 + 1.000H2O = YOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.680 + delta_h 76.375 #kJ/mol #97asho/sas + -analytic 1.2386246E+2 1.8873335E-2 -8.8238344E+3 -4.4022432E+1 1.2057058E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2AsO4- + 1.000Zn+2 = ZnAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.060 + delta_h 84.463 #kJ/mol #Internal calculation + -analytic 2.6280073E+2 3.475728E-2 -1.4939568E+4 -9.5458814E+1 1.8580958E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Zn+2 = ZnCl+ + -llnl_gamma 4.1 + log_k 0.211 + delta_h 43.294 #kJ/mol #97sve/sho + -analytic 9.1361445E+2 1.4753515E-1 -5.2117963E+4 -3.2997759E+2 3.0154093E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Zn+2 = ZnCl2 + -llnl_gamma 3.4 + log_k 0.276 + delta_h 31.078 #kJ/mol #97sve/sho + -analytic 1.6355779E+3 2.6390977E-1 -9.1712261E+4 -5.9323753E+2 5.4709533E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +3.000Cl- + 1.000Zn+2 = ZnCl3- + -llnl_gamma 3.6 + log_k 0.018 + delta_h 13.142 #kJ/mol #97sve/sho + -analytic 1.6985673E+3 2.7606491E-1 -9.5952687E+4 -6.1670256E+2 5.9522014E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Zn+2 = ZnF+ + -llnl_gamma 4.1 + log_k 1.190 + delta_h 2.798 #kJ/mol #97sve/sho + -analytic 8.9752817E+2 1.4255028E-1 -5.0262611E+4 -3.2528594E+2 3.0793424E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Zn+2 = ZnH2AsO4+ + -llnl_gamma 4.1 + log_k 0.526 + delta_h -5.620 #kJ/mol #Internal calculation + -analytic 8.396717E+2 1.3021386E-1 -4.7011903E+4 -3.0428997E+2 2.9028133E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Zn+2 = ZnH2PO4+ + -llnl_gamma 4.1 + log_k 1.593 + #References = LogK/DGf: 73bnri; + #References = LogK/DGf: 73bnri; V°: Default value; + +1.000H2AsO4- + 1.000Zn+2 = ZnHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.946 + delta_h 7.927 #kJ/mol #Internal calculation + -analytic -4.3975368E+2 -5.7657456E-2 -2.1643265E+4 1.8509704E+2 6.0073968E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Zn+2 = ZnHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.912 + #References = LogK/DGf: 73bnri; + #References = LogK/DGf: 73bnri; V°: Default value; + +1.000Zn+2 + 1.000H2O = ZnO + 2.000H+ + -llnl_gamma 3.4 + log_k -17.927 + delta_h 111.664 #kJ/mol #97asho/sas + -analytic 2.7777296E+2 4.3494159E-2 -1.9035993E+4 -1.0159021E+2 5.8289371E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Zn+2 + 2.000H2O = ZnO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -40.509 + delta_h 172.305 #kJ/mol #97asho/sas + -analytic -9.7295827E+2 -1.6187649E-1 4.2449993E+4 3.5246165E+2 -3.0054003E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Zn+2 + 1.000H2O = ZnOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.834 + delta_h 75.257 #kJ/mol #97asho/sas + -analytic 2.3584815E+2 3.4874931E-2 -1.6156931E+4 -8.3813428E+1 6.6682543E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO4- + 1.000Zn+2 = ZnPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.514 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000ZrO+2 + 2.000H+ = Zr+4 + 1.000H2O + -llnl_gamma 11.0 + log_k 1.721 + delta_h -59.949 #kJ/mol #97asho/sas + -analytic -2.4476261E+2 -4.0474856E-2 1.3976089E+4 8.7639781E+1 -4.6082932E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 + 1.000H2O = ZrO2 + 2.000H+ + -llnl_gamma 3.4 + log_k -7.973 + delta_h 36.757 #kJ/mol #97asho/sas + -analytic 3.9674511E+2 6.5971072E-2 -2.4251064E+4 -1.4502298E+2 1.4045832E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 + 1.000H+ = ZrOH+3 + -llnl_gamma 5.0 + log_k 2.052 + delta_h -34.419 #kJ/mol #97asho/sas + -analytic -4.2410573E+1 -8.4292559E-3 8.5854081E+2 1.6257399E+1 3.4390503E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + + + + +PHASES +Fix_H+ # A tips to keep constant the pH during calculation by adding or removing acid or base / Necessary when you know the final pH of the sample + H+ = H+ + log_k 0.0 + +2K2SO4.Fe2(SO4)3:14H2O +K4Fe2(SO4)5:14H2O = 2.000Fe+3 + 4.000K+ + 5.000SO4-2 + 14.000H2O + log_k -13.051 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +2KCl.FeCl3:H2O +K2FeCl5:H2O = 5.000Cl- + 1.000Fe+3 + 2.000K+ + 1.000H2O + log_k 5.630 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +Acanthite(alpha) +Ag2S + 1.000H+ = 2.000Ag+ + 1.000HS- + log_k -36.070 + delta_h -641.936 #kJ/mol #78hel/del + -analytic -8.8668683E+2 -1.3249431E-1 3.795628E+4 3.2177022E+2 -2.9677377E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Adamite +Zn2AsO4(OH) + 3.000H+ = 1.000H2AsO4- + 2.000Zn+2 + 1.000H2O + log_k 5.710 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Aegerine(alpha) +NaFe(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Fe+3 + 1.000Na+ + 2.000H4SiO4 + log_k 0.912 + delta_h 43.313 #kJ/mol #95rob/hem + -analytic -7.406299E+2 -1.212207E-1 3.8435485E+4 2.6988839E+2 -1.6934447E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Afwillite +Ca3Si2O4(OH)6 + 6.000H+ = 3.000Ca+2 + 2.000H4SiO4 + 2.000H2O + log_k 49.419 + delta_h -269.228 #kJ/mol #10abla/bou + -analytic -8.9495681E+2 -1.4090315E-1 5.8099033E+4 3.2930349E+2 -2.072877E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 52meg; + +Ag(element) +Ag + 0.500O2 + 2.000H+ = 1.000Ag+2 + 1.000H2O + log_k -4.138 + delta_h -34.108 #kJ/mol #Internal calculation + -analytic -3.8808912E+2 -5.9880852E-2 2.1889053E+4 1.3861309E+2 -1.2978849E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Ag2O +Ag2O + 2.000H+ = 2.000Ag+ + 1.000H2O + log_k 12.569 + delta_h -43.307 #kJ/mol #Internal calculation + -analytic -2.6503701E+2 -3.0442903E-2 1.7771454E+4 9.5717874E+1 -8.685479E+5 + #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 74nau/ryz; + +Akermanite +Ca2MgSi2O7 + 6.000H+ + 1.000H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4 + log_k 46.084 + delta_h -312.880 #kJ/mol #Internal calculation + -analytic -9.9888741E+2 -1.6370527E-1 6.532027E+4 3.6454937E+2 -2.4319821E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Al(element) +Al + 0.750O2 + 3.000H+ = 1.000Al+3 + 1.500H2O + log_k 149.922 + delta_h -958.045 #kJ/mol #By convention + -analytic -5.9569614E+2 -9.7790495E-2 8.196932E+4 2.1101875E+2 -1.9826646E+6 + #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Alabandite +MnS + 1.000H+ = 1.000Mn+2 + 1.000HS- + log_k -0.003 + delta_h -892.939 #kJ/mol #Internal calculation + -analytic -9.5453269E+2 -1.5284532E-1 5.2895279E+4 3.4627472E+2 -3.035299E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Alamosite +PbSiO3 + 2.000H+ + 1.000H2O = 1.000Pb+2 + 1.000H4SiO4 + log_k 6.173 + delta_h -29.451 #kJ/mol #98cha + -analytic -3.4667488E+2 -5.7187538E-2 1.8994912E+4 1.2780121E+2 -8.9311262E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Albite(low) +NaAlSi3O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000Na+ + 3.000H4SiO4 + log_k 2.996 + delta_h -84.003 #kJ/mol #95rob/hem + -analytic -7.9517148E+2 -1.3560657E-1 4.136093E+4 2.9057117E+2 -1.7001681E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +AlF3 +AlF3 = 1.000Al+3 + 3.000F- + log_k -17.324 + delta_h -34.050 #kJ/mol #89cox/wag + -analytic -2.536379E+3 -4.1169235E-1 1.3845573E+5 9.1690139E+2 -8.1243733E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Almandine(alpha) +Fe3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Fe+2 + 3.000H4SiO4 + log_k 42.164 + delta_h -465.683 #kJ/mol #95rob/hem + -analytic -2.0747602E+3 -3.4400542E-1 1.2649788E+5 7.4967969E+2 -5.3176103E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Alunite(K) +KAl3(OH)6(SO4)2 + 6.000H+ = 3.000Al+3 + 1.000K+ + 2.000SO4-2 + 6.000H2O + log_k -0.531 + delta_h -230.738 #kJ/mol #Internal calculation + -analytic -3.9372227E+3 -6.4645916E-1 2.2226074E+5 1.4239813E+3 -1.2407909E+7 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Alunite(Na) +NaAl3(SO4)2(OH)6 + 6.000H+ = 3.000Al+3 + 1.000Na+ + 2.000SO4-2 + 6.000H2O + log_k 2.332 + delta_h -257.759 #kJ/mol #Internal calculation + -analytic -4.202779E+3 -6.862295E-1 2.3740304E+5 1.5199984E+3 -1.3127781E+7 + #References = LogK/DGf: 90sto/cyg; DHf/DHr: Internal calculation; S°: 90sto/cyg; Cp: 90sto/cyg; V°: Default value; + +Amesite +Mg4Al2(Al2Si2)O10(OH)8 + 20.000H+ = 4.000Al+3 + 4.000Mg+2 + 2.000H4SiO4 + 10.000H2O + log_k 69.386 + delta_h -766.388 #kJ/mol #05vid/par + -analytic -3.2797388E+3 -5.2672257E-1 2.0325343E+5 1.1802283E+3 -8.5289928E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Amesite(Fe) +Fe4Al2(Al2Si2)O10(OH)8 + 20.000H+ = 4.000Al+3 + 4.000Fe+2 + 2.000H4SiO4 + 10.000H2O + log_k 57.018 + delta_h -686.828 #kJ/mol #05vid/par + -analytic -3.1787916E+3 -5.1645017E-1 1.9379716E+5 1.1448985E+3 -8.2836278E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Amorphous_silica +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -2.700 + delta_h 13.616 #kJ/mol #00gun/arn + -analytic -7.5442279E+1 -1.3954755E-2 2.382603E+3 2.8303328E+1 -9.9813899E+4 + #References = LogK/DGf: Internal calculation; DHf/DHr: 00gun/arn; S°: 00gun/arn; Cp: 00gun/arn; V°: 78hel/del; + +Analcime +Na0.99Al0.99Si2.01O6:H2O + 3.960H+ + 1.040H2O = 0.990Al+3 + 0.990Na+ + 2.010H4SiO4 + log_k 6.644 + delta_h -102.690 #kJ/mol #04neu/hov + -analytic -7.3535625E+2 -1.2074917E-1 4.0614895E+4 2.6709108E+2 -1.6996879E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04neu/hov; S°: 82joh/flo, 04neu/hov; Cp: 82joh/flo; V°: 97coo/alb; + +Andalusite +Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O + log_k 16.200 + delta_h -246.943 #kJ/mol #Internal calculation + -analytic -9.4491085E+2 -1.6161079E-1 5.8544159E+4 3.3942223E+2 -2.3949134E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Andradite +Ca3Fe2Si3O12 + 12.000H+ = 3.000Ca+2 + 2.000Fe+3 + 3.000H4SiO4 + log_k 33.771 + delta_h -137.101 #kJ/mol #Internal calculation + -analytic -1.7750635E+3 -3.0215418E-1 1.0225104E+5 6.4762814E+2 -4.1374034E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Anglesite +PbSO4 = 1.000Pb+2 + 1.000SO4-2 + log_k -7.848 + delta_h 11.550 #kJ/mol #89cox/wag + -analytic -1.6531981E+3 -2.6395827E-1 9.1052323E+4 5.9877998E+2 -5.5988089E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 78hel/del; V°: 95rob/hem; + +Anhydrite +CaSO4 = 1.000Ca+2 + 1.000SO4-2 + log_k -4.436 + delta_h -17.940 #kJ/mol #95rob/hem + -analytic -1.6180783E+3 -2.6204431E-1 8.9585348E+4 5.8663288E+2 -5.3589324E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Annite +KFe3(AlSi3)O10(OH)2 + 10.000H+ = 1.000Al+3 + 3.000Fe+2 + 1.000K+ + 3.000H4SiO4 + log_k 32.755 + delta_h -313.153 #kJ/mol #92cir/nav + -analytic -1.6418531E+3 -2.7064069E-1 9.6776711E+4 5.9663958E+2 -4.0567843E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 92cir/nav; S°: 95dac/ben; Cp: 95dac/ben; V°: 78hel/del; + +Anorthite +Ca(Al2Si2)O8 + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 2.000H4SiO4 + log_k 24.224 + delta_h -308.188 #kJ/mol #95rob/hem + -analytic -1.2541786E+3 -2.1480513E-1 7.6226681E+4 4.5313217E+2 -3.0636629E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Antarcticite +CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O + log_k 3.939 + delta_h 13.990 #kJ/mol #87gar/par + -analytic -1.5031522E+3 -2.192157E-1 8.01557E+4 5.4683953E+2 -4.4012858E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 63wyc; + +Anthophyllite +Mg7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Mg+2 + 8.000H4SiO4 + log_k 73.751 + delta_h -601.914 #kJ/mol #95rob/hem + -analytic -2.8758921E+3 -4.6730293E-1 1.6983684E+5 1.0481122E+3 -6.5916202E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Antigorite +Mg48Si34O85(OH)62 + 96.000H+ = 48.000Mg+2 + 34.000H4SiO4 + 11.000H2O + log_k 499.883 + delta_h -3822.754 #kJ/mol #98hol/pow + -analytic -1.7937737E+4 -2.8167781E+0 1.0790974E+6 6.5213513E+3 -4.2537913E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Aplowite +CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O + log_k -1.050 + delta_h -52.050 #kJ/mol #74nau/ryz + -analytic -1.6977806E+3 -2.6156887E-1 9.5472539E+4 6.1264708E+2 -5.4629265E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 94pan; + +Aragonite +CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + log_k 2.014 + delta_h -25.150 #kJ/mol #87gar/par + -analytic -8.5903123E+2 -1.3909109E-1 4.7686355E+4 3.1246945E+2 -2.7210775E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; Cp: 87gar/par; V°: 78hel/del,82plu/bus; + +Arcanite +K2(SO4) = 2.000K+ + 1.000SO4-2 + log_k -1.849 + delta_h 24.080 #kJ/mol #98cha + -analytic -1.4896046E+3 -2.3691432E-1 8.216249E+4 5.4168296E+2 -5.1151218E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Argutite(alpha) +GeO2 + 2.000H2O = 1.000Ge(OH)4 + log_k -5.021 + delta_h 34.742 #kJ/mol #98pok/sch + -analytic -1.9377128E+2 -2.6476754E-2 9.1208986E+3 6.9974681E+1 -6.3070701E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98pok/sch; S°: 98pok/sch; Cp: 98pok/sch; V°: 98pok/sch; + +Argutite(beta) +GeO2 + 2.000H2O = 1.000Ge(OH)4 + log_k -1.972 + #delta_h 0.000 #kJ/mol + -analytic -1.9190781E+2 -2.5696884E-2 1.0260385E+4 6.8827626E+1 -6.3342241E+5 + #References = LogK/DGf: Internal calculation; Cp: 98pok/sch; V°: Default value; + +Arsenocrandallite +CaAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ca+2 + 6.000H2O + log_k 10.139 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenoflorencite(Ce) +CeAl3(AsO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ce+3 + 6.000H2O + log_k 9.343 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenoflorencite(La) +LaAl3(AsO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000La+3 + 6.000H2O + log_k 9.620 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenogorceixite +BaAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ba+2 + 6.000H2O + log_k 7.107 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenogoyazite +SrAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Sr+2 + 6.000H2O + log_k 9.925 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenolite +As2O3 + 3.000H2O = 2.000H2AsO3- + 2.000H+ + log_k -19.860 + delta_h -292.780 #kJ/mol #Internal calculation + -analytic -5.6102814E+2 -1.0192874E-1 2.0917516E+4 2.0807283E+2 -1.1967234E+6 + #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Arsenopyrite +FeAsS + 1.000H+ + 1.500H2O = 1.000AsH3 + 1.000Fe+2 + 1.000HS- + 0.750O2 + log_k -92.127 + delta_h -1296.440 #kJ/mol #Internal calculation + -analytic -6.0251263E+2 -1.0058457E-1 2.3258322E+3 2.2199275E+2 -1.4874118E+6 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +Artinite +Mg2(OH)2(CO3):3H2O + 3.000H+ = 1.000HCO3- + 2.000Mg+2 + 5.000H2O + log_k 20.136 + delta_h -132.468 #kJ/mol #73hem/rob + -analytic -1.1867161E+3 -1.8267755E-1 6.9943006E+4 4.3083069E+2 -3.4966396E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73hem/rob; S°: 72hem/rob; Cp: 78hel/del; V°: 78hel/del; + +As(element) +As + 1.500H2O = 1.000AsH3 + 0.750O2 + log_k -81.937 + delta_h -465.737 #kJ/mol #Internal calculation + -analytic 2.5055717E+2 3.970253E-2 -4.134511E+4 -8.8495171E+1 1.1837015E+6 + #References = S°: 73hul/des; Cp: 73hul/des; V°: 96pok/gou; + +As2O5 +As2O5 + 3.000H2O = 2.000H2AsO4- + 2.000H+ + log_k 2.242 + delta_h -36.939 #kJ/mol #01gas/aza + -analytic -1.1057586E+3 -1.8607046E-1 6.2340868E+4 4.0250341E+2 -3.6964597E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01gas/aza; S°: 01gas/aza; Cp: 01gas/aza; V°: 84pan/stu; + +Au(element) +Au + 0.750O2 + 3.000H+ = 1.000Au+3 + 1.500H2O + log_k -11.448 + delta_h 49.202 #kJ/mol #Internal calculation + -analytic -5.9281352E+2 -9.3575653E-2 3.2164366E+4 2.1116629E+2 -1.8784565E+6 + #References = S°: 95rob/hem; Cp: 78hel/del; V°: 78hel/del; + +Augelite +Al2PO4(OH)3 + 5.000H+ = 2.000Al+3 + 1.000H2PO4- + 3.000H2O + log_k 10.273 + #References = LogK/DGf: 79vie/tar; + #References = LogK/DGf: 79vie/tar; V°: 63wyc; + +Austinite +CaZnAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000Zn+2 + 1.000H2O + log_k 6.880 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Azurite +Cu3(OH)2(CO3)2 + 4.000H+ = 2.000HCO3- + 3.000Cu+2 + 2.000H2O + log_k 3.747 + delta_h -83.679 #kJ/mol #Internal calculation + -analytic -2.1448754E+3 -3.4196657E-1 1.1800361E+5 7.7882015E+2 -6.4310505E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 78hel/del; + +B(OH)3 +B(OH)3 = 1.000B(OH)3 + log_k -0.158 + delta_h 22.474 #kJ/mol #89cox/wag + -analytic -1.628273E+2 -2.107058E-2 8.2790335E+3 5.9514336E+1 -5.4057728E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +B2O3 +B2O3 + 3.000H2O = 2.000B(OH)3 + log_k 5.569 + delta_h -13.662 #kJ/mol #89cox/wag + -analytic -3.4280383E+2 -4.5698084E-2 2.1548261E+4 1.2316096E+2 -1.336014E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Ba3(AsO4)2 +Ba3(AsO4)2 + 4.000H+ = 2.000H2AsO4- + 3.000Ba+2 + log_k 15.320 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +BaHAsO4:H2O +BaHAsO4:H2O + 1.000H+ = 1.000H2AsO4- + 1.000Ba+2 + 1.000H2O + log_k -6.040 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +BaHPO4 +BaHPO4 + 1.000H+ = 1.000Ba+2 + 1.000H2PO4- + log_k -7.410 + delta_h -25.577 #kJ/mol #71par/wag + -analytic -9.1214193E+2 -1.4086019E-1 5.0076197E+4 3.274915E+2 -2.8075543E+6 + #References = LogK/DGf: 66spi/mik; DHf/DHr: 71par/wag; S°: Internal calculation; V°: Default value; + +Barite +BaSO4 = 1.000Ba+2 + 1.000SO4-2 + log_k -10.051 + delta_h 26.335 #kJ/mol #Internal calculation + -analytic -1.5795476E+3 -2.5599275E-1 8.5701092E+4 5.7308831E+2 -5.3061761E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Bassanite +CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O + log_k -3.920 + delta_h -17.358 #kJ/mol #Internal calculation + -analytic -1.5729035E+3 -2.5188116E-1 8.755323E+4 5.6963784E+2 -5.2540419E+6 + #References = LogK/DGf: 06bla/las; DHf/DHr: Internal calculation; S°: CODATA87; Cp: 06bla/pia; V°: 93bar; + +Beidellite(Ca) +Ca0.17Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.170Ca+2 + 3.660H4SiO4 + log_k 5.772 + delta_h -207.636 #kJ/mol #15bla/vie + -analytic -1.3355791E+3 -2.2568605E-1 7.4303954E+4 4.8279924E+2 -3.131931E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Beidellite(K) +K0.34Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.340K+ + 3.660H4SiO4 + log_k 4.603 + delta_h -189.103 #kJ/mol #15bla/vie + -analytic -1.3190472E+3 -2.2258811E-1 7.2702972E+4 4.7730921E+2 -3.102583E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Beidellite(Mg) +Mg0.17Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.170Mg+2 + 3.660H4SiO4 + log_k 5.227 + delta_h -208.816 #kJ/mol #15bla/vie + -analytic -1.3521676E+3 -2.2765027E-1 7.525898E+4 4.8845306E+2 -3.1820933E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Beidellite(Na) +Na0.34Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.340Na+ + 3.660H4SiO4 + log_k 5.101 + delta_h -197.721 #kJ/mol #15bla/vie + -analytic -1.3386993E+3 -2.2463256E-1 7.4157253E+4 4.8394872E+2 -3.1512349E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +BeidelliteSBId +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 + 7.704H+ + 2.296H2O = 2.238Al+3 + 0.185Ca+2 + 0.112Fe+3 + 0.104K+ + 0.090Mg+2 + 3.574H4SiO4 + log_k 7.581 + delta_h -213.413 #kJ/mol #12gai/bla + -analytic -1.3787656E+3 -2.3939016E-1 7.6094677E+4 5.0012905E+2 -3.1147421E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Berlinite +AlPO4 + 2.000H+ = 1.000Al+3 + 1.000H2PO4- + log_k 1.207 + delta_h -107.151 #kJ/mol #Internal calculation + -analytic -1.0573784E+3 -1.7484921E-1 6.1600955E+4 3.8046739E+2 -3.3188486E+6 + #References = LogK/DGf: 82wag/eva; DHf/DHr: Internal calculation; S°: 68wag/eva; Cp: 74nau/ryz, 76wag/eva, 71par/wag; V°: 95rob/hem; + +Berndtite +SnS2 + 0.750H2O = 1.500HS- + 1.000Sn+2 + 0.250S2O3-2 + log_k -32.150 + delta_h -1345.463 #kJ/mol #Internal calculation + -analytic -1.5831678E+3 -2.5536788E-1 7.8446309E+4 5.7537073E+2 -5.3044545E+6 + #References = LogK/DGf: 85jac/hel; DHf/DHr: Internal calculation; S°: 85jac/hel; Cp: 85jac/hel; V°: 85jac/hel; + +BerthierineISGS +(Si1.332Al0.668)(Al0.976Fe1.622Mg0.157)O5(OH)4 + 8.672H+ = 1.644Al+3 + 1.440Fe+2 + 0.157Mg+2 + 1.332H4SiO4 + 0.182Fe+3 + 3.672H2O + log_k 27.914 + delta_h -300.389 #kJ/mol #14bla/gai + -analytic -1.4276745E+3 -2.2611664E-1 8.8218864E+4 5.1303234E+2 -3.7644318E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14bla/gai; S°: 14bla/gai; Cp: 14bla/gai; V°: 14bla/gai; + +Berthierine(FeII) +(Fe2Al)(SiAl)O5(OH)4 + 10.000H+ = 2.000Al+3 + 2.000Fe+2 + 1.000H4SiO4 + 5.000H2O + log_k 34.564 + delta_h -376.684 #kJ/mol #15bla/vie + -analytic -1.6002897E+3 -2.5384816E-1 1.0057852E+5 5.7464339E+2 -4.3309794E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Berthierine(FeIII) +(Fe2.67Al0.33)(Si1.34Al0.66)O5(OH)4 + 8.640H+ = 0.990Al+3 + 2.340Fe+2 + 1.340H4SiO4 + 0.330Fe+3 + 3.640H2O + log_k 28.806 + delta_h -267.547 #kJ/mol #15bla/vie + -analytic -1.4124955E+3 -2.2245289E-1 8.6891604E+4 5.085334E+2 -3.7462466E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Berthierite +FeSb2S4 + 6.000H2O = 1.000Fe+2 + 4.000HS- + 2.000Sb(OH)3 + 2.000H+ + log_k -61.051 + delta_h -3167.239 #kJ/mol #Internal calculation + -analytic -2.8385187E+3 -4.707434E-1 1.3512197E+5 1.0358927E+3 -8.7675587E+6 + #References = LogK/DGf: 92sea/rob; DHf/DHr: Internal calculation; S°: 92sea/rob; Cp: 92sea/rob; V°: 92sea/rob; + +Beudantite +PbFe3(AsO4)2(OH)5:H2O + 9.000H+ = 2.000H2AsO4- + 3.000Fe+3 + 1.000Pb+2 + 6.000H2O + log_k -9.350 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Bieberite +CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O + log_k -2.354 + delta_h 11.840 #kJ/mol #74nau/ryz + -analytic -1.5170859E+3 -2.3266408E-1 8.2917437E+4 5.5012875E+2 -4.9125493E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +Bilinite +Fe3(SO4)4:22H2O = 2.000Fe+3 + 4.000SO4-2 + 1.000Fe+2 + 22.000H2O + log_k -16.373 + delta_h 205.143 #kJ/mol #02hem/sea + -analytic -6.6744363E+3 -9.6599887E-1 3.6113505E+5 2.4093244E+3 -2.0169302E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 69bol/ptu; + +Bischofite +MgCl2:6H2O = 2.000Cl- + 1.000Mg+2 + 6.000H2O + log_k 4.458 + delta_h -8.710 #kJ/mol #74nau/ryz + -analytic -1.4873588E+3 -2.2708702E-1 8.1366041E+4 5.4098252E+2 -4.6230067E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 63wyc; + +Bloedite +Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -2.351 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Bobbierite +Mg3(PO4)2:8H2O + 4.000H+ = 3.000Mg+2 + 2.000H2PO4- + 8.000H2O + log_k 13.917 + #References = LogK/DGf: 63tay/fra, 96bou; + #References = LogK/DGf: 63tay/fra, 96bou; V°: 84nri; + +Boehmite +AlO(OH) + 3.000H+ = 1.000Al+3 + 2.000H2O + log_k 7.623 + delta_h -113.660 #kJ/mol #95rob/hem + -analytic -4.3396543E+2 -7.2229552E-2 2.7350449E+4 1.5532539E+2 -1.1514377E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Bornite(alpha) +Cu5FeS4 + 4.000H+ = 4.000Cu+ + 1.000Cu+2 + 1.000Fe+2 + 4.000HS- + log_k -107.495 + delta_h -3492.330 #kJ/mol #95rob/hem + -analytic -3.659479E+3 -5.7956821E-1 1.6798561E+5 1.3295933E+3 -1.1434908E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,70pan/kin; V°: 95rob/hem; + +Bromellite +BeO + 2.000H+ = 1.000Be+2 + 1.000H2O + log_k 6.291 + delta_h -59.205 #kJ/mol #89cox/wag + -analytic -3.2291539E+2 -5.0116258E-2 1.9507644E+4 1.1655322E+2 -8.6081375E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Brucite +Mg(OH)2 + 2.000H+ = 1.000Mg+2 + 2.000H2O + log_k 17.109 + delta_h -114.518 #kJ/mol #08bla + -analytic -3.1427691E+2 -4.6777014E-2 2.206956E+4 1.1341328E+2 -8.2871799E+5 + #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; Cp: 95rob/hem; V°: 95rob/hem; + +Brushite +CaHPO4:2H2O + 1.000H+ = 1.000Ca+2 + 1.000H2PO4- + 2.000H2O + log_k 0.599 + delta_h -7.375 #kJ/mol #Internal calculation + -analytic -8.5811366E+2 -1.4463428E-1 4.5245431E+4 3.1462289E+2 -2.5274181E+6 + #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 70gre/mor, after 64aega/wak and bega/wak; V°: 84nri; + +Bunsenite +NiO + 2.000H+ = 1.000Ni+2 + 1.000H2O + log_k 12.504 + delta_h -106.030 #kJ/mol #90hem + -analytic -3.2351855E+2 -5.0846585E-2 2.2284798E+4 1.1595365E+2 -9.317096E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 95rob/hem; V°: 78hel/del; + +Burkeite +Na6CO3(SO4)2 + 1.000H+ = 1.000HCO3- + 6.000Na+ + 2.000SO4-2 + log_k -0.770 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +C(element) +C + 1.000O2 + 1.000H2O = 1.000HCO3- + 1.000H+ + log_k 64.165 + delta_h -391.966 #kJ/mol #By convention + -analytic -7.6325021E+2 -1.2547556E-1 6.408155E+4 2.7556713E+2 -2.8426018E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +C2AH8 +Ca2Al2O5:8H2O + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 13.000H2O + log_k 59.706 + delta_h -436.130 #kJ/mol #06bla/las + -analytic -1.3381438E+3 -1.8057991E-1 8.8514659E+4 4.800024E+2 -2.9267857E+6 + #References = LogK/DGf: 06bla/las; DHf/DHr: 06bla/las; S°: Internal calculation; V°: 92wol; + +C2SHa +Ca2(HSiO4)(OH) + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + 1.000H2O + log_k 35.538 + delta_h -198.104 #kJ/mol #10abla/bou + -analytic -5.4007688E+2 -8.5574374E-2 3.6690287E+4 1.9876611E+2 -1.2235594E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou; + +C3AH6 +Ca3Al2(OH)12 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 12.000H2O + log_k 80.316 + delta_h -584.260 #kJ/mol #99sch/nav + -analytic -1.518827E+3 -2.4785722E-1 1.0537657E+5 5.5063889E+2 -3.8146768E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 99sch/nav; S°: Internal calculation; Cp: 79ede/sat; V°: 92wol; + +C3FH6 +Ca3Fe2(OH)12 + 12.000H+ = 3.000Ca+2 + 2.000Fe+3 + 12.000H2O + log_k 72.366 + delta_h -311.607 #kJ/mol #85bab/mat + -analytic -1.5057927E+3 -2.4127496E-1 1.009448E+5 5.4694503E+2 -3.7206553E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 85bab/mat; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +C4AH13 +Ca4Al2O7:13H2O + 14.000H+ = 2.000Al+3 + 4.000Ca+2 + 20.000H2O + log_k 103.644 + delta_h -647.400 #kJ/mol #76hou/ste + -analytic -1.547187E+3 -2.3711762E-1 1.1098856E+5 5.6250523E+2 -3.7879875E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 76hou/ste; S°: Internal calculation; Cp: 10bbla/bou; V°: 92wol; + +C4FH13 +Ca4Fe2O7:13H2O + 14.000H+ = 4.000Ca+2 + 2.000Fe+3 + 20.000H2O + log_k 95.115 + delta_h -371.442 #kJ/mol #85bab/mat + -analytic -1.6380053E+3 -2.5734869E-1 1.0933342E+5 6.0001352E+2 -3.6936298E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 85bab/mat; S°: 10bbla/bou; Cp: 85bab/mat; V°: 97tay; + +Ca(element) +Ca + 0.500O2 + 2.000H+ = 1.000Ca+2 + 1.000H2O + log_k 139.842 + delta_h -822.763 #kJ/mol #89cox/wag + -analytic -3.4331328E+2 -5.4813886E-2 6.1858785E+4 1.2329396E+2 -1.1609874E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Ca3(AsO4)2:3.66H2O +Ca3(AsO4)2:3.66H2O + 4.000H+ = 2.000H2AsO4- + 3.000Ca+2 + 3.660H2O + log_k 16.769 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +Ca4(OH)2(AsO4)2:4H2O +Ca4(OH)2(AsO4)2:4H2O + 6.000H+ = 2.000H2AsO4- + 4.000Ca+2 + 6.000H2O + log_k 37.088 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +Ca4H(PO4)3:2.5H2O +Ca4H(PO4)3:2.5H2O + 5.000H+ = 4.000Ca+2 + 3.000H2PO4- + 2.500H2O + log_k 11.809 + #References = LogK/DGf: 84nan; + #References = LogK/DGf: 84nan; V°: Default value; + +Ca4H(PO4)3:3H2O +Ca4H(PO4)3:3H2O + 5.000H+ = 4.000Ca+2 + 3.000H2PO4- + 3.000H2O + log_k 10.114 + #References = LogK/DGf: NIST46.4; + #References = LogK/DGf: NIST46.4; V°: Default value; + +Ca5(AsO4)3OH +Ca5(AsO4)3OH + 7.000H+ = 3.000H2AsO4- + 5.000Ca+2 + 1.000H2O + log_k 31.610 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +CaAlH(PO4)2:6H2O +CaAlH(PO4)2:6H2O + 3.000H+ = 1.000Al+3 + 1.000Ca+2 + 2.000H2PO4- + 6.000H2O + log_k -14.312 + #References = LogK/DGf: 64atay/gur; + #References = LogK/DGf: 64atay/gur; V°: Default value; + +CaCl2:2H2O +CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O + log_k 7.949 + delta_h -44.790 #kJ/mol #87gar/par + -analytic -1.513717E+3 -2.3596477E-1 8.4379603E+4 5.5049295E+2 -4.724728E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 63wyc; + +CaCl2:4H2O +CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O + log_k 5.353 + delta_h -11.310 #kJ/mol #87gar/par + -analytic -1.5164797E+3 -2.2891709E-1 8.2477243E+4 5.5165864E+2 -4.585891E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 03dea; + +CaCl2:H2O +CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O + log_k 7.848 + delta_h -52.160 #kJ/mol #87gar/par + -analytic -1.5340511E+3 -2.4305421E-1 8.5978677E+4 5.5795149E+2 -4.8556422E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 03dea; + +CaCrO4(s) +CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 + log_k -3.150 + delta_h -22.807 #kJ/mol #Internal calculation + -analytic -1.6003913E+3 -2.5327361E-1 8.8679697E+4 5.7948673E+2 -5.2074222E+6 + #References = LogK/DGf: 04wan/li; DHf/DHr: Internal calculation; S°: 03dea; V°: 90rob/cam; + +CaHAsO3 +CaHAsO3 + 1.000H+ = 1.000H2AsO3- + 1.000Ca+2 + log_k 34.250 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +CaHAsO4:H2O +CaHAsO4:H2O + 1.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000H2O + log_k 2.020 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +Calcite +CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + log_k 1.847 + delta_h -25.325 #kJ/mol #Internal calculation + -analytic -8.5010157E+2 -1.3947146E-1 4.6881027E+4 3.0964897E+2 -2.6591521E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 82plu/bus; Cp: 95rob/hem; V°: 78hel/del,82plu/bus; + +Calomel +Hg2Cl2 = 2.000Cl- + 1.000Hg2+2 + log_k -17.844 + delta_h -8.133 #kJ/mol #89cox/wag + -analytic -1.4752372E+3 -2.4016758E-1 7.5072302E+4 5.3775896E+2 -4.7508354E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 85cha/dav; V°: 95rob/hem; + +Carbonate(K) +K2CO3:1.5H2O + 1.000H+ = 1.000HCO3- + 2.000K+ + 1.500H2O + log_k 13.357 + delta_h -15.889 #kJ/mol #Internal calculation + -analytic -8.1150653E+2 -1.1714552E-1 4.5311586E+4 2.9716423E+2 -2.4445099E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +Carnallite +KMgCl3:6H2O = 3.000Cl- + 1.000K+ + 1.000Mg+2 + 6.000H2O + log_k 4.328 + delta_h 9.340 #kJ/mol #74nau/ryz + -analytic -2.2749456E+3 -3.3777677E-1 1.2302546E+5 8.2655741E+2 -6.9256834E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc; + +Cassiterite +SnO2 + 2.000H+ = 1.000Sn+2 + 0.500O2 + 1.000H2O + log_k -45.458 + delta_h 276.957 #kJ/mol #89cox/wag + -analytic -1.7331081E+2 -2.6966618E-2 -6.0764942E+3 6.4780312E+1 -3.5741422E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Cattierite +CoS2 + 0.750H2O = 1.000Co+2 + 1.500HS- + 0.250S2O3-2 + log_k -27.182 + delta_h -1397.082 #kJ/mol #95rob/hem + -analytic -1.6114899E+3 -2.6089444E-1 8.1620674E+4 5.84998E+2 -5.26276E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 87pan/mah; V°: 95rob/hem; + +Cd(element) +Cd + 0.500O2 + 2.000H+ = 1.000Cd+2 + 1.000H2O + log_k 56.613 + delta_h -355.683 #kJ/mol #By convention + -analytic -3.7605104E+2 -5.7701274E-2 3.9271634E+4 1.3428955E+2 -1.2570585E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Cd(OH)2 +Cd(OH)2 + 2.000H+ = 1.000Cd+2 + 2.000H2O + log_k 13.859 + delta_h -87.730 #kJ/mol #Internal calculation + -analytic -2.6341404E+2 -3.928067E-2 1.798239E+4 9.5479833E+1 -6.7442691E+5 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 99yun/glu; V°: 01mer/vie; + +Cd3(PO4)2 +Cd3(PO4)2 + 4.000H+ = 3.000Cd+2 + 2.000H2PO4- + log_k 8.970 + delta_h -206.960 #kJ/mol #01ben/jem + -analytic -2.2188303E+3 -3.4072698E-1 1.2852167E+5 7.9746224E+2 -6.662007E+6 + #References = LogK/DGf: 82wag/eva; DHf/DHr: 01ben/jem; S°: Internal calculation; V°: Default value; + +Cd5(PO4)3Cl +Cd5(PO4)3Cl + 6.000H+ = 5.000Cd+2 + 1.000Cl- + 3.000H2PO4- + log_k 12.673 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +Cd5(PO4)3OH +Cd5(PO4)3OH + 7.000H+ = 5.000Cd+2 + 3.000H2PO4- + 1.000H2O + log_k 19.842 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +CdCl2 +CdCl2 = 1.000Cd+2 + 2.000Cl- + log_k -0.656 + delta_h -18.580 #kJ/mol #82wag/eva + -analytic -1.5398355E+3 -2.5000543E-1 8.4903441E+4 5.5986018E+2 -5.0123509E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 84pan; + +CdCl2:2.5H2O +CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O + log_k -1.900 + delta_h 7.285 #kJ/mol #82wag/eva + -analytic -1.5455863E+3 -2.3680873E-1 8.3342855E+4 5.6115591E+2 -4.7812346E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie; + +CdCl2:H2O +CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O + log_k -1.692 + delta_h -7.470 #kJ/mol #82wag/eva + -analytic -1.5542041E+3 -2.4384252E-1 8.4786317E+4 5.6422392E+2 -4.9155105E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie; + +CdSiO3 +CdSiO3 + 2.000H+ + 1.000H2O = 1.000Cd+2 + 1.000H4SiO4 + log_k 7.789 + delta_h -62.194 #kJ/mol #77bar/kna + -analytic -3.8663006E+2 -6.2897758E-2 2.204666E+4 1.4122595E+2 -9.0909826E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 77bar/kna; S°: 77bar/kna; Cp: 77bar/kna; V°: Default value; + +CdSO4 +CdSO4 = 1.000Cd+2 + 1.000SO4-2 + log_k -0.157 + delta_h -51.980 #kJ/mol #82wag/eva + -analytic -1.6519358E+3 -2.6396523E-1 9.3414686E+4 5.9762838E+2 -5.4781853E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 74nau/ryz; V°: 94pan; + +CdSO4:8/3H2O +CdSO4:2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O + log_k -1.726 + delta_h -19.126 #kJ/mol #89cox/wag + -analytic -1.615595E+3 -2.5938745E-1 8.8741909E+4 5.8676356E+2 -5.1864875E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 82dek; V°: 95rob/hem; + +Celadonite +K(MgAl)Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 1.000Mg+2 + 4.000H4SiO4 + log_k 10.202 + delta_h -124.261 #kJ/mol #02par/vid + -analytic -1.1286899E+3 -1.926429E-1 5.9153366E+4 4.1424004E+2 -2.4075349E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02par/vid; S°: 02par/vid; Cp: 98hol/pow; V°: 02par/vid; + +Celadonite(Fe) +KFeAlSi4O10(OH)2 + 6.000H+ + 4.000H2O = 1.000Al+3 + 1.000Fe+2 + 1.000K+ + 4.000H4SiO4 + log_k 6.432 + delta_h -103.862 #kJ/mol #02par/vid + -analytic -1.100626E+3 -1.8968446E-1 5.65505E+4 4.0420595E+2 -2.3325867E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02par/vid; S°: 02par/vid; Cp: 98hol/pow; V°: 02par/vid; + +Celestite +SrSO4 = 1.000SO4-2 + 1.000Sr+2 + log_k -6.620 + delta_h -2.451 #kJ/mol #Internal calculation + -analytic -1.6382672E+3 -2.613432E-1 9.0848416E+4 5.9292511E+2 -5.5376131E+6 + #References = LogK/DGf: 06bla/ign; DHf/DHr: Internal calculation; S°: 06bla/ign; Cp: 06bla/ign; V°: 78hel/del; + +Cerussite +PbCO3 + 1.000H+ = 1.000HCO3- + 1.000Pb+2 + log_k -2.963 + delta_h 12.709 #kJ/mol #Internal calculation + -analytic -8.8003794E+2 -1.4186343E-1 4.7401255E+4 3.2029804E+2 -2.8596729E+6 + #References = LogK/DGf: 84tay/lop; DHf/DHr: Internal calculation; S°: 60kel; Cp: 78hel/del; V°: 78hel/del; + +Chabazite +Ca(Al2Si4)O12:6H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4 + 2.000H2O + log_k 11.517 + delta_h -209.797 #kJ/mol #08bla + -analytic -1.2464746E+3 -2.1259542E-1 6.8500775E+4 4.531977E+2 -2.647602E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Chalcedony +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.453 + delta_h 19.574 #kJ/mol #78hel/del + -analytic -7.3377874E+1 -1.5148816E-2 1.4875718E+3 2.8206423E+1 -3.0469035E+4 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Chalcocite(alpha) +Cu2S + 1.000H+ = 2.000Cu+ + 1.000HS- + log_k -34.020 + delta_h -955.598 #kJ/mol #Internal calculation + -analytic -8.6799862E+2 -1.3644873E-1 3.6090929E+4 3.1664721E+2 -2.6589476E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 78hel/del; V°: 84pan/stu; + +Chalcocyanite +CuSO4 = 1.000Cu+2 + 1.000SO4-2 + log_k 2.940 + delta_h -72.762 #kJ/mol #89cox/wag + -analytic -1.6722243E+3 -2.6806561E-1 9.5237171E+4 6.0518642E+2 -5.496615E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Chalcopyrite(alpha) +CuFeS2 + 2.000H+ = 1.000Cu+2 + 1.000Fe+2 + 2.000HS- + log_k -33.986 + delta_h -1600.068 #kJ/mol #95rob/hem + -analytic -1.9243258E+3 -3.0811621E-1 9.6811708E+4 6.9764039E+2 -6.1131044E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,70pan/kin; V°: 95rob/hem; + +Chamosite(Daphnite) +Fe5Al(AlSi3)O10(OH)8 + 16.000H+ = 2.000Al+3 + 5.000Fe+2 + 3.000H4SiO4 + 6.000H2O + log_k 47.579 + delta_h -504.518 #kJ/mol #01vid/par + -analytic -2.6210061E+3 -4.2497094E-1 1.5576281E+5 9.4858884E+2 -6.610337E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01vid/par; S°: 01vid/par; Cp: 05vid/par; V°: 05vid/par; + +Chlorapatite(Pp) +Ca5(PO4)3Cl + 6.000H+ = 5.000Ca+2 + 1.000Cl- + 3.000H2PO4- + log_k 14.533 + #References = LogK/DGf: 84vie/tar,after 72bduf; + #References = LogK/DGf: 84vie/tar,after 72bduf; Cp: 68val/kog; V°: 74nau/ryz; + +Chlorapatite(Synth) +Ca5(PO4)3Cl + 6.000H+ = 5.000Ca+2 + 1.000Cl- + 3.000H2PO4- + log_k 5.210 + delta_h -132.541 #kJ/mol #Internal calculation + -analytic -3.7341248E+3 -6.1240037E-1 2.0792436E+5 1.3570982E+3 -1.1868242E+7 + #References = LogK/DGf: 68val/kog; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 68val/kog; V°: 74nau/ryz; + +Chlorargyrite +AgCl = 1.000Ag+ + 1.000Cl- + log_k -9.749 + delta_h 65.704 #kJ/mol #89cox/wag + -analytic -7.3805491E+2 -1.1588653E-1 3.759537E+4 2.6854718E+2 -2.4659102E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 78rob/hem,70pan; V°: 95rob/hem; + +Chlorite(Cca-2) +(Mg2.964Fe1.927Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 + 17.468H+ = 2.483Al+3 + 0.011Ca+2 + 1.712Fe+2 + 2.964Mg+2 + 2.633H4SiO4 + 0.215Fe+3 + 7.468H2O + log_k 61.315 + delta_h -612.127 #kJ/mol #14bla/gai + -analytic -2.9118253E+3 -4.6718919E-1 1.7751461E+5 1.0510111E+3 -7.432582E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14bla/gai; S°: 14bla/gai; Cp: 09gai/rog; V°: 14bla/gai; + +Chloritoid +FeAl2SiO5(OH)2 + 8.000H+ = 2.000Al+3 + 1.000Fe+2 + 1.000H4SiO4 + 3.000H2O + log_k 21.777 + delta_h -292.184 #kJ/mol #87woo/gar + -analytic -1.213842E+3 -2.031818E-1 7.455402E+4 4.3686995E+2 -3.0991352E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87woo/gar; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Chloromagnesite +MgCl2 = 2.000Cl- + 1.000Mg+2 + log_k 22.025 + delta_h -159.540 #kJ/mol #98cha + -analytic -1.5873891E+3 -2.5606716E-1 9.4920821E+4 5.7613443E+2 -5.1746834E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Chromite +FeCr2O4 + 8.000H+ = 2.000Cr+3 + 1.000Fe+2 + 4.000H2O + log_k 15.121 + delta_h -98.470 #kJ/mol #95rob/hem + -analytic -1.188199E+3 -1.9125998E-1 7.34955E+4 4.2430775E+2 -3.2075483E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Chrysotile +Mg3Si2O5(OH)4 + 6.000H+ = 3.000Mg+2 + 2.000H4SiO4 + 1.000H2O + log_k 33.170 + delta_h -249.218 #kJ/mol #04eva + -analytic -1.1167594E+3 -1.7467297E-1 6.800348E+4 4.0577219E+2 -2.6786499E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04eva; S°: 04eva; Cp: 95rob/hem; V°: 78hel/del; + +Cinnabar(alpha) +HgS + 1.000H+ = 1.000HS- + 1.000Hg+2 + log_k -39.006 + delta_h -661.517 #kJ/mol #78hel/del + -analytic -9.1509124E+2 -1.4584128E-1 3.8659923E+4 3.323669E+2 -2.8906437E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 87pan/mah; V°: 78hel/del; + +Cinnabar(beta) +HgS + 1.000H+ = 1.000HS- + 1.000Hg+2 + log_k -38.620 + #delta_h 0.000 #kJ/mol + -analytic -9.1312982E+2 -1.4554513E-1 3.8723371E+4 3.3155065E+2 -2.8779555E+6 + #References = LogK/DGf: Internal calculation; Cp: 87pan/mah; V°: Default value; + +Claudetite +As2O3 + 3.000H2O = 2.000H2AsO3- + 2.000H+ + log_k -19.926 + delta_h -294.176 #kJ/mol #Internal calculation + -analytic -5.5963281E+2 -1.0154829E-1 2.0924644E+4 2.0741682E+2 -1.1945366E+6 + #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Clinochlore +Mg5Al(AlSi3)O10(OH)8 + 16.000H+ = 2.000Al+3 + 5.000Mg+2 + 3.000H4SiO4 + 6.000H2O + log_k 61.682 + delta_h -600.773 #kJ/mol #05vid/par + -analytic -2.7499165E+3 -4.3731761E-1 1.6729236E+5 9.9346322E+2 -6.8782833E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Clinoclase +Cu3AsO4(OH)3 + 5.000H+ = 1.000H2AsO4- + 3.000Cu+2 + 3.000H2O + log_k 10.099 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Clinoptilolite(Ca) +Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.400H+ + 3.700H2O = 1.100Al+3 + 0.550Ca+2 + 4.900H4SiO4 + log_k -2.107 + delta_h -69.841 #kJ/mol #09bla + -analytic -8.8892191E+2 -1.5134613E-1 4.3221828E+4 3.2542243E+2 -1.6236035E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Clinoptilolite(K) +K1.1(Si4.9Al1.1)O12:2.7H2O + 4.400H+ + 4.900H2O = 1.100Al+3 + 1.100K+ + 4.900H4SiO4 + log_k -1.162 + delta_h -60.469 #kJ/mol #09bla + -analytic -8.5037461E+2 -1.4523594E-1 4.1442259E+4 3.1185182E+2 -1.6125516E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Clinoptilolite(Na) +Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.400H+ + 4.100H2O = 1.100Al+3 + 1.100Na+ + 4.900H4SiO4 + log_k -0.134 + delta_h -62.203 #kJ/mol #09bla + -analytic -9.0182875E+2 -1.4840199E-1 4.4213705E+4 3.3009383E+2 -1.7021357E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Clinozoisite +Ca2Al3Si3O12(OH) + 13.000H+ = 3.000Al+3 + 2.000Ca+2 + 3.000H4SiO4 + 1.000H2O + log_k 41.886 + delta_h -480.273 #kJ/mol #04got + -analytic -2.0148592E+3 -3.4374508E-1 1.220382E+5 7.2958916E+2 -4.9251982E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04got; S°: 04got; Cp: 04got; V°: 04got; + +Co(element) +Co + 0.500O2 + 2.000H+ = 1.000Co+2 + 1.000H2O + log_k 52.732 + delta_h -337.363 #kJ/mol #By convention + -analytic -4.0115316E+2 -6.2717054E-2 3.9584488E+4 1.4340947E+2 -1.3369355E+6 + #References = S°: 87fer, 91din; Cp: 87fer, 91din; V°: 87fer; + +Co(FeO2)2(alpha) +Co(FeO2)2 + 8.000H+ = 1.000Co+2 + 2.000Fe+3 + 4.000H2O + log_k 0.769 + delta_h 38.563 #kJ/mol #74nau/ryz + -analytic -1.172307E+3 -1.8959065E-1 6.6969756E+4 4.2042598E+2 -3.1407431E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +Co(OH)2(blue) +Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O + log_k 13.798 + #References = LogK/DGf: 98ply/zha; + #References = LogK/DGf: 98ply/zha; V°: 01mer/vie; + +Co(OH)2(pink-pc) +Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O + log_k 13.203 + delta_h -93.560 #kJ/mol #98ply/zha + -analytic -3.2548549E+2 -4.3882938E-2 2.1554613E+4 1.1664714E+2 -8.1411583E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: 01mer/vie; + +Co(OH)2(pink-wc) +Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O + log_k 12.204 + delta_h -88.460 #kJ/mol #98ply/zha + -analytic -3.2559061E+2 -4.3882938E-2 2.1288222E+4 1.1664714E+2 -8.1411583E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: 01mer/vie; + +Co2SiO4 +Co2SiO4 + 4.000H+ = 2.000Co+2 + 1.000H4SiO4 + log_k 7.353 + delta_h -99.394 #kJ/mol #82wag/eva + -analytic -6.9992699E+2 -1.1052198E-1 4.0453716E+4 2.5269536E+2 -1.8426353E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 61kel/kin; V°: 82pan; + +Co3(PO4)2 +Co3(PO4)2 + 4.000H+ = 3.000Co+2 + 2.000H2PO4- + log_k 4.360 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +CoCl2 +CoCl2 = 2.000Cl- + 1.000Co+2 + log_k 8.474 + delta_h -79.220 #kJ/mol #98cha + -analytic -1.5576924E+3 -2.5385132E-1 8.8980097E+4 5.6601272E+2 -5.0802554E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +CoCl2:6H2O +CoCl2:6H2O = 2.000Cl- + 1.000Co+2 + 6.000H2O + log_k -2.542 + delta_h 8.060 #kJ/mol #97smi/mar + -analytic -1.5511741E+3 -2.2451571E-1 8.2789246E+4 5.6132179E+2 -4.5388176E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: 94pan; + +Coesite(alpha) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -2.913 + delta_h 16.779 #kJ/mol #78hel/del + -analytic -7.4881786E+1 -1.5356336E-2 1.7099772E+3 2.8770707E+1 -3.3717148E+4 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +CoF2 +CoF2 = 1.000Co+2 + 2.000F- + log_k -1.391 + delta_h -56.770 #kJ/mol #98cha + -analytic -1.6903491E+3 -2.7132265E-1 9.4540309E+4 6.1180462E+2 -5.4320174E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +CoHPO4 +CoHPO4 + 1.000H+ = 1.000Co+2 + 1.000H2PO4- + log_k 0.490 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +Conichalcite +CaCuAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000Cu+2 + 1.000H2O + log_k 1.290 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +CoO +CoO + 2.000H+ = 1.000Co+2 + 1.000H2O + log_k 13.774 + delta_h -105.530 #kJ/mol #95rob/hem + -analytic -3.0331783E+2 -4.7767985E-2 2.1056697E+4 1.0918952E+2 -8.4211862E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Cooperite +PtS + 1.000H+ = 1.000Pt+2 + 1.000HS- + log_k -60.932 + delta_h -546.853 #kJ/mol #Internal calculation + -analytic -9.6573285E+2 -1.5547846E-1 3.5270369E+4 3.5048183E+2 -3.0565926E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Copiapite +Fe5(SO4)6(OH)2:20H2O + 2.000H+ = 4.000Fe+3 + 6.000SO4-2 + 1.000Fe+2 + 22.000H2O + log_k -16.592 + delta_h 189.226 #kJ/mol #02hem/sea + -analytic -1.0400833E+4 -1.5545629E+0 5.7432844E+5 3.7516742E+3 -3.2165823E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Coquimbite +Fe2(SO4)3:9H2O = 2.000Fe+3 + 3.000SO4-2 + 9.000H2O + log_k -8.988 + delta_h 87.473 #kJ/mol #02hem/sea + -analytic -5.0457378E+3 -7.601657E-1 2.7965171E+5 1.819718E+3 -1.5764089E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Cordierite +Mg2Al3(AlSi5)O18 + 16.000H+ + 2.000H2O = 4.000Al+3 + 2.000Mg+2 + 5.000H4SiO4 + log_k 49.408 + delta_h -660.411 #kJ/mol #95rob/hem + -analytic -2.8575817E+3 -4.7701981E-1 1.7292169E+5 1.0300555E+3 -7.0735857E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Cordierite(hydrated) +Mg2Al3(AlSi5)O18:H2O + 16.000H+ + 1.000H2O = 4.000Al+3 + 2.000Mg+2 + 5.000H4SiO4 + log_k 51.657 + delta_h -669.993 #kJ/mol #78hel/del + -analytic -2.8158585E+3 -4.7070958E-1 1.7098236E+5 1.0152376E+3 -6.9122658E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Corkite +PbFe3(PO4)(OH)6SO4 + 8.000H+ = 3.000Fe+3 + 1.000H2PO4- + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O + log_k -1.951 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Cornetite +Cu3PO4(OH)3 + 5.000H+ = 3.000Cu+2 + 1.000H2PO4- + 3.000H2O + log_k 15.015 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Corundum(alpha) +Al2O3 + 6.000H+ = 2.000Al+3 + 3.000H2O + log_k 18.297 + delta_h -258.590 #kJ/mol #89cox/wag + -analytic -8.8185832E+2 -1.4783302E-1 5.7250215E+4 3.1491339E+2 -2.4018418E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Corundum(gamma) +Al2O3 + 6.000H+ = 2.000Al+3 + 3.000H2O + log_k 21.518 + delta_h -277.390 #kJ/mol #89cox/wag + -analytic -8.8325049E+2 -1.4837185E-1 5.8287666E+4 3.1545881E+2 -2.4067195E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 78hel/del; + +CoS(alpha) +CoS + 1.000H+ = 1.000Co+2 + 1.000HS- + log_k -7.441 + delta_h -856.933 #kJ/mol #74nau/ryz + -analytic -9.8082433E+2 -1.5438094E-1 5.2331798E+4 3.5505821E+2 -3.082632E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 03dea; + +CoS(beta) +CoS + 1.000H+ = 1.000Co+2 + 1.000HS- + log_k -11.070 + #References = LogK/DGf: 61kel/kin; + #References = LogK/DGf: 61kel/kin; V°: 03dea; + +CoSO4 +CoSO4 = 1.000Co+2 + 1.000SO4-2 + log_k 3.009 + delta_h -78.680 #kJ/mol #98cha + -analytic -1.6651626E+3 -2.6798761E-1 9.5301217E+4 6.0234347E+2 -5.5139714E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Cotunnite +PbCl2 = 2.000Cl- + 1.000Pb+2 + log_k -4.807 + delta_h 26.160 #kJ/mol #98cha + -analytic -1.5285807E+3 -2.4847644E-1 8.279877E+4 5.5665154E+2 -5.0890703E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +Covellite +CuS + 1.000H+ = 1.000Cu+2 + 1.000HS- + log_k -22.060 + delta_h -771.914 #kJ/mol #Internal calculation + -analytic -9.6591009E+2 -1.5396767E-1 4.7082843E+4 3.5005416E+2 -3.0532461E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 84pan/stu; V°: 84pan/stu; + +Cr(element) +Cr + 0.500O2 + 2.000H+ = 1.000Cr+2 + 1.000H2O + log_k 70.926 + delta_h -574.970 #kJ/mol #By convention + -analytic -3.9811906E+2 -6.2085731E-2 4.4690912E+4 1.4249723E+2 -1.3279421E+6 + #References = S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Cr(OH)2(s) +Cr(OH)2 + 2.000H+ = 1.000Cr+2 + 2.000H2O + log_k 10.999 + delta_h -212.952 #kJ/mol #Internal calculation + -analytic -3.3948282E+2 -4.6109787E-2 2.1399517E+4 1.2208472E+2 -8.5650556E+5 + #References = LogK/DGf: 41hum/sto; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value; + +Cr(OH)3(s) +Cr(OH)3 + 3.000H+ = 1.000Cr+3 + 3.000H2O + log_k 9.349 + delta_h -30.126 #kJ/mol #Internal calculation + -analytic -4.8037286E+2 -6.9149432E-2 2.9750107E+4 1.7114769E+2 -1.1500436E+6 + #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value; + +Cr2(SO4)3(s) +Cr2(SO4)3 = 2.000Cr+3 + 3.000SO4-2 + log_k 4.379 + delta_h -107.370 #kJ/mol #91kna/kub + -analytic -4.983517E+3 -8.0844343E-1 2.8588851E+5 1.8002566E+3 -1.6406042E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 91kna/kub; S°: 91kna/kub; Cp: 91kna/kub; V°: 94pan; + +Cr2S3(s) +Cr2S3 + 1.000H+ + 0.750H2O = 2.000Cr+2 + 2.500HS- + 0.250S2O3-2 + log_k -16.703 + delta_h -2631.168 #kJ/mol #84pan/stu + -analytic -2.569488E+3 -4.131322E-1 1.383505E+5 9.3181265E+2 -8.3363903E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 91kna/kub; V°: 87pan/mah; + +Crandallite +CaAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 1.000Ca+2 + 2.000H2PO4- + 6.000H2O + log_k 21.043 + #References = LogK/DGf: 79vie/tar; + #References = LogK/DGf: 79vie/tar; V°: 63wyc; + +CrCl2(s) +CrCl2 = 2.000Cl- + 1.000Cr+2 + log_k 12.744 + delta_h -241.066 #kJ/mol #98bal/nor + -analytic -1.5567655E+3 -2.530602E-1 9.0179283E+4 5.6558406E+2 -5.0672666E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 84pan; + +CrCl3(s) +CrCl3 + 0.500H2O = 2.500Cl- + 1.000Cr+2 + 0.500ClO- + 1.000H+ + log_k -15.227 + delta_h -112.165 #kJ/mol #98bal/nor + -analytic -2.1917886E+3 -3.5673616E-1 1.1696505E+5 7.9690933E+2 -7.2252838E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 84pan; + +Cristobalite(alpha) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.160 + delta_h 16.496 #kJ/mol #04fab/sax + -analytic -7.6499595E+1 -1.5230412E-2 1.8688606E+3 2.9150764E+1 -4.6197887E+4 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04fab/sax; S°: 04fab/sax; Cp: 04fab/sax; V°: 04fab/sax; + +Cristobalite(beta) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.099 + #delta_h 0.000 #kJ/mol + -analytic -8.2954599E+1 -1.5481501E-2 2.6263322E+3 3.1150006E+1 -1.2588219E+5 + #References = LogK/DGf: Internal calculation; Cp: 04fab/sax; V°: 04fab/sax; + +CrO2(s) +CrO2 + 3.000H+ = 1.000Cr+3 + 0.250O2 + 1.500H2O + log_k 0.441 + delta_h 10.797 #kJ/mol #04chi + -analytic -3.9544036E+2 -6.5853987E-2 2.3130555E+4 1.4119104E+2 -1.016237E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 93bar; V°: 92wol; + +CrO3(s) +CrO3 + 1.000H2O = 1.000CrO4-2 + 2.000H+ + log_k -3.017 + delta_h -10.070 #kJ/mol #98bal/nor + -analytic -1.2885322E+3 -2.1285233E-1 7.1785289E+4 4.6789964E+2 -4.4072946E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 92wol; + +Crocoite +PbCrO4 = 1.000CrO4-2 + 1.000Pb+2 + log_k -12.550 + delta_h 48.940 #kJ/mol #76del/hep + -analytic -1.570868E+3 -2.5330672E-1 8.465467E+4 5.6987672E+2 -5.3526745E+6 + #References = LogK/DGf: 42kol/per; DHf/DHr: 76del/hep; S°: Internal calculation; Cp: 74nau/ryz; V°: 00lyd; + +Cronstedtite(Th) +Fe3SiAlO5(OH)4 + 10.000H+ = 1.000Al+3 + 2.000Fe+2 + 1.000H4SiO4 + 1.000Fe+3 + 5.000H2O + log_k 98.744 + delta_h -644.313 #kJ/mol #15bla/vie + -analytic -1.6435076E+3 -2.5592947E-1 1.2183138E+5 5.8971886E+2 -4.3813826E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +CrPO4(green) +CrPO4 + 2.000H+ = 1.000Cr+3 + 1.000H2PO4- + log_k -5.326 + #References = LogK/DGf: 51zha; + #References = LogK/DGf: 51zha; V°: Default value; + +CrPO4(purple) +CrPO4 + 2.000H+ = 1.000Cr+3 + 1.000H2PO4- + log_k 0.298 + #References = LogK/DGf: 51zha; + #References = LogK/DGf: 51zha; V°: Default value; + +CrS(s) +CrS + 1.000H+ = 1.000Cr+2 + 1.000HS- + log_k 1.675 + delta_h -1045.139 #kJ/mol #84pan/stu + -analytic -9.6518362E+2 -1.5487928E-1 5.4210689E+4 3.4989598E+2 -3.0741659E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 91kna/kub; V°: 87pan/mah; + +Cu(element) +Cu + 0.500O2 + 2.000H+ = 1.000Cu+2 + 1.000H2O + log_k 31.600 + delta_h -214.586 #kJ/mol #By convention + -analytic -4.0433895E+2 -6.2132696E-2 3.3258027E+4 1.4458197E+2 -1.3194359E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Cu3(PO4)2 +Cu3(PO4)2 + 4.000H+ = 3.000Cu+2 + 2.000H2PO4- + log_k 2.210 + delta_h -154.596 #kJ/mol #Internal calculation + -analytic -2.2061898E+3 -3.5165819E-1 1.2563737E+5 7.9557351E+2 -6.821496E+6 + #References = LogK/DGf: 84vie/tar; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + +Cu3(PO4)2:3H2O +Cu3(PO4)2:3H2O + 4.000H+ = 3.000Cu+2 + 2.000H2PO4- + 3.000H2O + log_k 3.979 + delta_h -142.084 #kJ/mol #Internal calculation + -analytic -2.1761185E+3 -3.4230804E-1 1.2324311E+5 7.8540337E+2 -6.6343056E+6 + #References = LogK/DGf: 84vie/tar; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + +Cummingtonite +Mg7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Mg+2 + 8.000H4SiO4 + log_k 76.119 + delta_h -615.124 #kJ/mol #98hol/pow + -analytic -2.8856764E+3 -4.6647181E-1 1.71165E+5 1.0512319E+3 -6.615536E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Cuprite +Cu2O + 2.000H+ = 2.000Cu+ + 1.000H2O + log_k -1.472 + delta_h -264.638 #kJ/mol #95rob/hem + -analytic -1.8162588E+2 -2.4802858E-2 7.4534047E+3 6.7250863E+1 -3.4290774E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 98cha; V°: 78hel/del; + +Dawsonite +NaAlCO3(OH)2 + 3.000H+ = 1.000Al+3 + 1.000HCO3- + 1.000Na+ + 2.000H2O + log_k 4.324 + delta_h -76.330 #kJ/mol #76fer/stu + -analytic -1.1738544E+3 -1.847184E-1 6.6671294E+4 4.2438366E+2 -3.5978925E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76fer/stu; S°: 76fer/stu; Cp: 76fer/stu; V°: 95rob/hem; + +Diaspore +AlO(OH) + 3.000H+ = 1.000Al+3 + 2.000H2O + log_k 6.864 + delta_h -108.760 #kJ/mol #95rob/hem + -analytic -4.3752143E+2 -7.1234798E-2 2.7576638E+4 1.5621774E+2 -1.1929039E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Dickite +Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O + log_k 9.385 + delta_h -185.218 #kJ/mol #06bla/pia + -analytic -9.8833761E+2 -1.6981612E-1 5.5980146E+4 3.5799436E+2 -2.2435754E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 06bla/pia; Cp: 06bla/pia; V°: 78hel/del,78rob/hem; + +Diopside +CaMg(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4 + log_k 21.734 + delta_h -158.241 #kJ/mol #Internal calculation + -analytic -7.3256027E+2 -1.2200954E-1 4.3264387E+4 2.6840491E+2 -1.6523537E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Dolomite +CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2 + log_k 3.533 + delta_h -65.360 #kJ/mol #95rob/hem + -analytic -1.7923634E+3 -2.8963524E-1 9.9594493E+4 6.5114488E+2 -5.6008392E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del,92ajoh; + +Dolomite(disordered) +CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2 + log_k 4.299 + delta_h -73.162 #kJ/mol #78hel/del,92ajoh + -analytic -1.7814513E+3 -2.8852827E-1 9.9264201E+4 6.4714323E+2 -5.5534198E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Dolomite(ordered) +CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2 + log_k 2.754 + delta_h -60.916 #kJ/mol #78hel/del,92ajoh + -analytic -1.7923812E+3 -2.8963813E-1 9.9363286E+4 6.5115141E+2 -5.6008892E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 95rob/hem; V°: 78hel/del,92ajoh; + +Duftite +PbCuAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Cu+2 + 1.000Pb+2 + 1.000H2O + log_k -1.975 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Eastonite +KMg2Al3Si2O10(OH)2 + 14.000H+ = 3.000Al+3 + 1.000K+ + 2.000Mg+2 + 2.000H4SiO4 + 4.000H2O + log_k 46.297 + delta_h -518.108 #kJ/mol #98hol/pow + -analytic -2.2626622E+3 -3.6781449E-1 1.3974058E+5 8.1502842E+2 -5.9384003E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Edenite(alpha) +Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18.000H+ + 4.000H2O = 1.000Al+3 + 2.000Ca+2 + 5.000Mg+2 + 1.000Na+ + 7.000H4SiO4 + log_k 81.914 + delta_h -695.630 #kJ/mol #97got + -analytic -3.2738397E+3 -5.2963683E-1 1.9601616E+5 1.1899835E+3 -7.8504554E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97got; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Enstatite(alpha) +MgSiO3 + 2.000H+ + 1.000H2O = 1.000Mg+2 + 1.000H4SiO4 + log_k 11.840 + delta_h -95.598 #kJ/mol #78hel/del + -analytic -4.0596458E+2 -6.5274481E-2 2.4728317E+4 1.4755347E+2 -9.5862765E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Epidote +Ca2FeAl2Si3O12(OH) + 13.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000Fe+3 + 3.000H4SiO4 + 1.000H2O + log_k 32.213 + delta_h -319.731 #kJ/mol #04got + -analytic -1.9683601E+3 -3.3537675E-1 1.1609664E+5 7.1303625E+2 -4.7279254E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04got; S°: 04got; Cp: 04got; V°: 04got; + +Epsomite +MgSO4:7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O + log_k -1.882 + delta_h 10.990 #kJ/mol #Internal calculation + -analytic -1.5513219E+3 -2.348529E-1 8.4843897E+4 5.6216047E+2 -4.9901416E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 95rob/hem; + +Erdite +NaFeS2:2H2O + 0.875H+ = 1.000Fe+2 + 1.000Na+ + 1.875HS- + 0.125SO4-2 + 1.500H2O + log_k -5.502 + delta_h -1601.564 #kJ/mol #14las/pia + -analytic -1.7758919E+3 -2.7870101E-1 9.5924056E+4 6.4515997E+2 -5.7471571E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14las/pia; S°: 14las/pia; Cp: 14las/pia; V°: 14las/pia; + +Eskolaite +Cr2O3 + 6.000H+ = 2.000Cr+3 + 3.000H2O + log_k 7.752 + delta_h -27.640 #kJ/mol #04chi + -analytic -9.2143736E+2 -1.4829777E-1 5.6819072E+4 3.2801756E+2 -2.5624398E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 98cha; V°: 82pan; + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O + 12.000H+ = 2.000Al+3 + 6.000Ca+2 + 3.000SO4-2 + 38.000H2O + log_k 56.958 + delta_h -379.834 #kJ/mol #63ber/new + -analytic -5.8739201E+3 -9.2601596E-1 3.359888E+5 2.1355777E+3 -1.816004E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 63ber/new; S°: Internal calculation; Cp: 79ede/sat; V°: 70moo/tay; + +Ettringite(Cr) +Ca6Al2(OH)12(CrO4)3:26H2O + 12.000H+ = 2.000Al+3 + 6.000Ca+2 + 3.000CrO4-2 + 38.000H2O + log_k 60.228 + delta_h -503.048 #kJ/mol #00per/pal + -analytic -5.6621419E+3 -8.8153945E-1 3.3100874E+5 2.04981E+3 -1.7523479E+7 + #References = LogK/DGf: 00per/pal; DHf/DHr: 00per/pal; S°: Internal calculation; Cp: 00per/pal; V°: 70moo/tay; + +Ettringite(Fe) +Ca6Fe2(SO4)3(OH)12:26H2O + 12.000H+ = 6.000Ca+2 + 2.000Fe+3 + 3.000SO4-2 + 38.000H2O + log_k 54.538 + delta_h -146.584 #kJ/mol #Internal calculation + -analytic -5.8142211E+3 -9.0312797E-1 3.330148E+5 2.1116997E+3 -1.8149699E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 98gla/tyr; + +Farringtonite +Mg3(PO4)2 + 4.000H+ = 3.000Mg+2 + 2.000H2PO4- + log_k 15.820 + delta_h -214.093 #kJ/mol #Internal calculation + -analytic -2.1864644E+3 -3.514523E-1 1.2767779E+5 7.9006441E+2 -6.767132E+6 + #References = LogK/DGf: 68rac/sop; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 63oet/mdo; V°: 84nri; + +Faustite +ZnAl6(PO4)4(OH)8:4H2O + 16.000H+ = 6.000Al+3 + 4.000H2PO4- + 1.000Zn+2 + 12.000H2O + log_k 19.620 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Fayalite +Fe2SiO4 + 4.000H+ = 2.000Fe+2 + 1.000H4SiO4 + log_k 19.024 + delta_h -159.491 #kJ/mol #Internal calculation + -analytic -6.8762518E+2 -1.1070573E-1 4.2630586E+4 2.4917955E+2 -1.7694972E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Fe(element) +Fe + 0.500O2 + 2.000H+ = 1.000Fe+2 + 1.000H2O + log_k 58.855 + delta_h -369.763 #kJ/mol #By convention + -analytic -4.014146E+2 -6.2766612E-2 4.1333856E+4 1.43645E+2 -1.3415415E+6 + #References = S°: 95par/kho; Cp: 98cha; V°: 04fab/sax; + +Fe(OH)2 +Fe(OH)2 + 2.000H+ = 1.000Fe+2 + 2.000H2O + log_k 12.849 + delta_h -88.120 #kJ/mol #Internal calculation + -analytic -2.9086021E+2 -4.4441353E-2 1.9654273E+4 1.0510539E+2 -8.0336702E+5 + #References = LogK/DGf: 53leu/kho; DHf/DHr: Internal calculation; S°: 04chi; Cp: 98cha; V°: 01mer/vie; + +Fe10S11 +Fe10S11 + 9.000H+ + 0.750H2O = 10.000Fe+2 + 10.500HS- + 0.250S2O3-2 + log_k -59.393 + delta_h -9307.558 #kJ/mol #05wal/pel + -analytic -1.0247541E+4 -1.6442491E+0 5.5479559E+5 3.713517E+3 -3.3003255E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +Fe11S12 +Fe11S12 + 10.000H+ + 0.750H2O = 11.000Fe+2 + 11.500HS- + 0.250S2O3-2 + log_k -64.318 + delta_h -10183.030 #kJ/mol #05wal/pel + -analytic -1.1209127E+4 -1.7980662E+0 6.0722668E+5 4.0616032E+3 -3.6083435E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +Fe2(SO4)3 +Fe2(SO4)3 = 2.000Fe+3 + 3.000SO4-2 + log_k 0.038 + delta_h -43.057 #kJ/mol #05maj/nav + -analytic -5.0254842E+3 -8.1193357E-1 2.8639722E+5 1.8156972E+3 -1.6516854E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05maj/nav; S°: 05maj/nav; Cp: 02hem/sea; V°: 95rob/hem; + +Fe7.016S8 +Fe7.016S8 + 6.032H+ + 0.738H2O = 7.016Fe+2 + 7.508HS- + 0.246S2O3-2 + log_k -47.306 + delta_h -6681.355 #kJ/mol #05wal/pel + -analytic -7.4502653E+3 -1.2023844E+0 4.0062256E+5 2.7021792E+3 -2.3877714E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +Fe9S10 +Fe9S10 + 8.000H+ + 0.750H2O = 9.000Fe+2 + 9.500HS- + 0.250S2O3-2 + log_k -55.459 + delta_h -8430.205 #kJ/mol #05wal/pel + -analytic -9.2866178E+3 -1.490432E+0 5.0226629E+5 3.3654308E+3 -2.9923075E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +FeCl2 +FeCl2 = 2.000Cl- + 1.000Fe+2 + log_k 8.981 + delta_h -83.000 #kJ/mol #95par/kho + -analytic -1.5585132E+3 -2.5366E-1 8.9253296E+4 5.6618099E+2 -5.0857622E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; Cp: 98cha; V°: 95rob/hem; + +FeCl2:2H2O +FeCl2:2H2O = 2.000Cl- + 1.000Fe+2 + 2.000H2O + log_k 4.358 + delta_h -44.808 #kJ/mol #08bla + -analytic -1.5686338E+3 -2.42868E-1 8.7303116E+4 5.6888852E+2 -4.8971831E+6 + #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; V°: 63wyc; + +FeCl2:4H2O +FeCl2:4H2O = 2.000Cl- + 1.000Fe+2 + 4.000H2O + log_k 3.029 + delta_h -24.776 #kJ/mol #08bla + -analytic -1.6320501E+3 -2.4549264E-1 8.9188377E+4 5.9186788E+2 -4.9251642E+6 + #References = LogK/DGf: 04chr; DHf/DHr: 08bla; S°: Internal calculation; V°: Default value; + +FeCl2:H2O +FeCl2:H2O = 2.000Cl- + 1.000Fe+2 + 1.000H2O + log_k 6.113 + delta_h -63.904 #kJ/mol #08bla + -analytic -1.6192509E+3 -2.5484279E-1 9.1072961E+4 5.8736481E+2 -5.1123546E+6 + #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; V°: Default value; + +FeCl3 +FeCl3 + 0.500H2O = 2.500Cl- + 1.000Fe+2 + 0.500ClO- + 1.000H+ + log_k -2.347 + delta_h -55.698 #kJ/mol #95par/kho + -analytic -2.200554E+3 -3.5861983E-1 1.215657E+5 7.9976034E+2 -7.2500453E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; Cp: 98cha; V°: 95rob/hem; + +FeCl3:6H2O +FeCl3:6H2O = 3.000Cl- + 1.000Fe+3 + 6.000H2O + log_k 11.368 + delta_h 44.382 #kJ/mol #08bla + -analytic -2.3364324E+3 -3.5441283E-1 1.2873391E+5 8.4914519E+2 -7.0635904E+6 + #References = LogK/DGf: 95par/kho; DHf/DHr: 08bla; S°: Internal calculation; V°: 63wyc; + +FeO +FeO + 2.000H+ = 1.000Fe+2 + 1.000H2O + log_k 13.357 + delta_h -103.790 #kJ/mol #98cha + -analytic -3.1220383E+2 -4.834456E-2 2.1654221E+4 1.1211641E+2 -8.9588453E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Ferricopiapite +Fe5(SO4)6O(OH):20H2O + 3.000H+ = 5.000Fe+3 + 6.000SO4-2 + 22.000H2O + log_k -20.520 + delta_h 272.108 #kJ/mol #02hem/sea + -analytic -1.0564876E+4 -1.583506E+0 5.8318376E+5 3.8099321E+3 -3.262022E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Ferrihydrite(2L) +Fe(OH)3 + 3.000H+ = 1.000Fe+3 + 3.000H2O + log_k 3.399 + delta_h 19.492 #kJ/mol #04maj/nav + -analytic -4.163067E+2 -6.3721905E-2 2.4777197E+4 1.4849926E+2 -1.0534262E+6 + #References = LogK/DGf: 04maj/nav; DHf/DHr: 04maj/nav; S°: Internal calculation; Cp: 98cha; V°: 92wol; + +Ferrihydrite(6L) +Fe(OH)3 + 3.000H+ = 1.000Fe+3 + 3.000H2O + log_k 2.999 + delta_h 22.692 #kJ/mol #04maj/nav + -analytic -4.1614608E+2 -6.3721905E-2 2.461005E+4 1.4849926E+2 -1.0534262E+6 + #References = LogK/DGf: 04maj/nav; DHf/DHr: 04maj/nav; S°: Internal calculation; Cp: 98cha; V°: 92wol; + +Ferrite(Mn) +MnFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Mn+2 + 4.000H2O + log_k 14.904 + delta_h -36.045 #kJ/mol #91kna/kub + -analytic -1.2061025E+3 -1.8386208E-1 7.2608251E+4 4.313399E+2 -3.1136494E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 91kna/kub; S°: 91kna/kub; V°: 63wyc; + +Ferrohexahydrite +FeSO4:6H2O = 1.000Fe+2 + 1.000SO4-2 + 6.000H2O + log_k -2.531 + delta_h 5.080 #kJ/mol #02hem/sea + -analytic -1.6596043E+3 -2.3653238E-1 8.9825981E+4 5.9913096E+2 -4.9951813E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 63wyc; + +Ferropargasite +Na(Ca2Fe4Al)(Al2Si6)O22(OH)2 + 22.000H+ = 3.000Al+3 + 2.000Ca+2 + 4.000Fe+2 + 1.000Na+ + 6.000H4SiO4 + log_k 83.811 + delta_h -825.949 #kJ/mol #Internal calculation + -analytic -3.6647161E+3 -6.0530059E-1 2.225286E+5 1.3277171E+3 -9.1308196E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Ferrosilite(alpha) +FeSiO3 + 2.000H+ + 1.000H2O = 1.000Fe+2 + 1.000H4SiO4 + log_k 8.049 + delta_h -70.171 #kJ/mol #78hel/del,85hel + -analytic -3.7441336E+2 -6.2278443E-2 2.1736171E+4 1.3661561E+2 -8.8174094E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,85hel; S°: 78hel/del,85hel; Cp: 78hel/del,85hel; V°: 78hel/del,85hel; + +Ferrotremolite +(Ca2Fe5)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Ca+2 + 5.000Fe+2 + 8.000H4SiO4 + log_k 53.666 + delta_h -430.891 #kJ/mol #Internal calculation + -analytic -2.5808755E+3 -4.3515611E-1 1.4518028E+5 9.4661918E+2 -5.778156E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +FeS(am) +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -2.990 + delta_h -882.717 #kJ/mol #Internal calculation + -analytic -9.7855552E+2 -1.5384783E-1 5.3595946E+4 3.5415352E+2 -3.0807102E+6 + #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 08bla; V°: 08bla; + +FeSO4 +FeSO4 = 1.000Fe+2 + 1.000SO4-2 + log_k 1.105 + delta_h -67.140 #kJ/mol #02hem/sea + -analytic -1.6665074E+3 -2.6803428E-1 9.4749217E+4 6.0286264E+2 -5.5121344E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; Cp: 98cha; V°: 01mer/vie; + +Florencite +CeAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000Ce+3 + 2.000H2PO4- + 6.000H2O + log_k 16.571 + delta_h -387.869 #kJ/mol #Internal calculation + -analytic -3.1500189E+3 -4.9720992E-1 1.8546506E+5 1.1308926E+3 -9.3817581E+6 + #References = LogK/DGf: 93sch/got; DHf/DHr: Internal calculation; S°: 93sch/got; Cp: 93sch/got; V°: 93sch/got; + +Florencite(La) +LaAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000La+3 + 2.000H2PO4- + 6.000H2O + log_k 18.168 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Fluorapatite(Natur) +Ca5(PO4)3F + 6.000H+ = 5.000Ca+2 + 1.000F- + 3.000H2PO4- + log_k -0.910 + delta_h -115.601 #kJ/mol #Internal calculation + -analytic -3.767611E+3 -6.2227721E-1 2.0719688E+5 1.3699122E+3 -1.177547E+7 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem; + +Fluorapatite(Pp) +Ca5(PO4)3F + 6.000H+ = 5.000Ca+2 + 1.000F- + 3.000H2PO4- + log_k 11.013 + #References = LogK/DGf: 84vie/tar,after 71aduf; + #References = LogK/DGf: 84vie/tar,after 71aduf; Cp: 60kel; V°: 95rob/hem; + +Fluorapatite(Synth) +Ca5(PO4)3F + 6.000H+ = 5.000Ca+2 + 1.000F- + 3.000H2PO4- + log_k -0.950 + #References = LogK/DGf: 68mca,80bal/nor; + #References = LogK/DGf: 68mca,80bal/nor; Cp: 60kel; V°: 95rob/hem; + +Fluorite +CaF2 = 1.000Ca+2 + 2.000F- + log_k -10.510 + delta_h 14.560 #kJ/mol #Internal calculation + -analytic -1.6496881E+3 -2.661154E-1 8.8753095E+4 5.9836998E+2 -5.314625E+6 + #References = LogK/DGf: 04gar/muc; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Fluorphlogopite +KMg3(AlSi3)O10(F)2 + 8.000H+ + 2.000H2O = 1.000Al+3 + 2.000F- + 1.000K+ + 3.000Mg+2 + 3.000H4SiO4 + log_k 24.004 + delta_h -318.663 #kJ/mol #95rob/hem + -analytic -3.131917E+3 -5.049797E-1 1.7879822E+5 1.134626E+3 -8.9577879E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,78rob/hem; Cp: 78hel/del,78rob/hem; V°: 78hel/del,78rob/hem; + +Forsterite +Mg2SiO4 + 4.000H+ = 2.000Mg+2 + 1.000H4SiO4 + log_k 28.604 + delta_h -219.449 #kJ/mol #Internal calculation + -analytic -7.4523058E+2 -1.1637461E-1 4.8850021E+4 2.6925846E+2 -1.9178335E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Foshagite +Ca4Si3O9(OH)2:0.5H2O + 8.000H+ + 0.500H2O = 4.000Ca+2 + 3.000H4SiO4 + log_k 65.960 + delta_h -380.238 #kJ/mol #56new + -analytic -1.2585018E+3 -2.0240154E-1 8.1696099E+4 4.6241638E+2 -2.9709346E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 63wyc; + +Friedel_Salt +Ca4Al2Cl2O6:10H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 2.000Cl- + 16.000H2O + log_k 74.925 + delta_h -486.198 #kJ/mol #10bbla/bou + -analytic -3.0374795E+3 -4.7993293E-1 1.857898E+5 1.1044722E+3 -8.9418034E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 10bbla/bou; V°: 97tay; + +Galena +PbS + 1.000H+ = 1.000Pb+2 + 1.000HS- + log_k -14.836 + delta_h -785.832 #kJ/mol #98cha + -analytic -9.2559447E+2 -1.4783473E-1 4.6673934E+4 3.3654389E+2 -3.0637316E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 78hel/del; + +Gallobeudantite +PbGa3(AsO4)(SO4)(OH)6 + 8.000H+ = 1.000H2AsO4- + 3.000Ga+3 + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O + log_k -8.702 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +GaOOH +GaOOH + 3.000H+ = 1.000Ga+3 + 2.000H2O + log_k 1.484 + delta_h -42.093 #kJ/mol #Internal calculation + -analytic 1.0023293E+3 1.8221867E-1 -4.8673381E+4 -3.7313745E+2 2.7896611E+6 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +Gaylussite +CaNa2(CO3)2:5H2O + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 2.000Na+ + 5.000H2O + log_k 11.222 + delta_h 1.696 #kJ/mol #Internal calculation + -analytic -1.7413503E+3 -2.4392783E-1 9.3840709E+4 6.3322318E+2 -5.0058535E+6 + #References = LogK/DGf: 99kon/kon; DHf/DHr: Internal calculation; S°: 99kon/kon; V°: 63wyc; + +Gehlenite +Ca2(Al2Si)O7 + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000H4SiO4 + 3.000H2O + log_k 55.231 + delta_h -496.484 #kJ/mol #95rob/hem + -analytic -1.4208825E+3 -2.3883898E-1 9.5639504E+4 5.1235581E+2 -3.6663668E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Gibbsite +Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O + log_k 7.734 + delta_h -102.759 #kJ/mol #Internal calculation + -analytic -4.2700652E+2 -7.0855369E-2 2.6131397E+4 1.5366735E+2 -1.068398E+6 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 78hel/del; + +Gibbsite(am) +Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O + log_k 10.574 + delta_h -119.770 #kJ/mol #93bar + -analytic -4.4929247E+2 -6.6408411E-2 2.8481118E+4 1.6024593E+2 -1.1003056E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 93bar; S°: 93bar; V°: 78hel/del; + +Gibbsite(mc) +Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O + log_k 9.349 + delta_h -102.510 #kJ/mol #90nor/plu + -analytic -4.474939E+2 -6.6408411E-2 2.7579567E+4 1.6024593E+2 -1.1003056E+6 + #References = LogK/DGf: 90nor/plu; DHf/DHr: 90nor/plu; S°: Internal calculation; V°: 78hel/del; + +Gismondine +Ca2Al4Si4O16:9H2O + 16.000H+ = 4.000Al+3 + 2.000Ca+2 + 4.000H4SiO4 + 9.000H2O + log_k 38.970 + delta_h -477.047 #kJ/mol #08bla + -analytic -2.3623241E+3 -3.9758373E-1 1.3740107E+5 8.5707925E+2 -5.4934427E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 10vie; Cp: 10vie; V°: 97coo/alb; + +Glaserite +Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 + log_k -7.610 + delta_h 78.360 #kJ/mol #82wag/eva + -analytic -6.2606699E+3 -9.6072689E-1 3.4399118E+5 2.270977E+3 -2.0768704E+7 + #References = LogK/DGf: 80har/wea; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 63wyc; + +Glauberite +Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 + log_k 1.970 + delta_h -13.160 #kJ/mol #82wag/eva + -analytic -3.3021312E+3 -5.1053323E-1 1.8312356E+5 1.197834E+3 -1.08312E+7 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 63wyc; + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7.000H+ + 3.000H2O = 0.500Al+3 + 1.250Fe+3 + 0.750K+ + 0.250Mg+2 + 3.750H4SiO4 + 0.250Fe+2 + log_k 1.859 + delta_h -6.061 #kJ/mol #15bla/vie + -analytic -1.2913768E+3 -2.1105467E-1 6.897738E+4 4.6834296E+2 -3.0289483E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Glaucophane +Na2(Mg3Al2)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Al+3 + 3.000Mg+2 + 2.000Na+ + 8.000H4SiO4 + log_k 36.994 + delta_h -397.394 #kJ/mol #95rob/hem + -analytic -2.9923592E+3 -4.5495579E-1 1.6325111E+5 1.0864375E+3 -6.2996903E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Goethite +FeOOH + 3.000H+ = 1.000Fe+3 + 2.000H2O + log_k 0.359 + delta_h 38.222 #kJ/mol #03maj/gre + -analytic -4.5237594E+2 -7.4573572E-2 2.5358223E+4 1.6282127E+2 -1.1532226E+6 + #References = LogK/DGf: 95par/kho; DHf/DHr: 03maj/gre; S°: Internal calculation; Cp: 03maj/gre; V°: 95rob/hem; + +Gorceixite +BaAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 1.000Ba+2 + 2.000H2PO4- + 6.000H2O + log_k 13.698 + #References = LogK/DGf: 89sch/her; + #References = LogK/DGf: 89sch/her; V°: Default value; + +Goyazite +SrAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2PO4- + 1.000Sr+2 + 6.000H2O + log_k 16.840 + delta_h -334.188 #kJ/mol #Internal calculation + -analytic -2.9263008E+3 -4.5868866E-1 1.7030224E+5 1.052665E+3 -8.5380877E+6 + #References = LogK/DGf: 89sch/her; DHf/DHr: Internal calculation; S°: 04gab/vie; Cp: 04gab/vie; V°: 04gab/vie; + +Greenalite +Fe3Si2O5(OH)4 + 6.000H+ = 3.000Fe+2 + 2.000H4SiO4 + 1.000H2O + log_k 21.762 + delta_h -177.218 #kJ/mol #83miy/kle + -analytic -1.0283665E+3 -1.6538517E-1 5.965835E+4 3.7468953E+2 -2.4713913E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83miy/kle; S°: 83miy/kle; Cp: 83miy/kle; V°: 78hel/del; + +Greenockite +CdS + 1.000H+ = 1.000Cd+2 + 1.000HS- + log_k -14.820 + delta_h -812.203 #kJ/mol #06deo/nav + -analytic -9.3407344E+2 -1.4889994E-1 4.7625858E+4 3.3842378E+2 -2.9777133E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06deo/nav; S°: 06bla/pia; Cp: 99yun/glu; V°: 95rob/hem; + +Greenrust(Cl) +Fe4(OH)8Cl + 8.000H+ = 1.000Cl- + 3.000Fe+2 + 1.000Fe+3 + 8.000H2O + log_k 32.314 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust(CO3) +Fe6(OH)12CO3:2H2O + 13.000H+ = 1.000HCO3- + 4.000Fe+2 + 2.000Fe+3 + 14.000H2O + log_k 45.318 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust(OH) +Fe3O2(OH)4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 6.000H2O + log_k 17.169 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust(SO3) +Fe8(OH)16SO3:4H2O + 14.000H+ = 8.000Fe+2 + 1.000SO4-2 + 19.000H2O + log_k 89.151 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust2(SO4) +Fe6(OH)12SO4:2H2O + 12.000H+ = 4.000Fe+2 + 1.000SO4-2 + 2.000Fe+3 + 14.000H2O + log_k 37.483 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greigite +Fe3S4 + 2.000H+ + 0.750H2O = 3.000Fe+2 + 3.500HS- + 0.250S2O3-2 + log_k -21.888 + delta_h -3219.517 #kJ/mol #08bla + -analytic -3.570201E+3 -5.6427322E-1 1.9194922E+5 1.2935617E+3 -1.1385836E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 08bla; V°: 90rob/cam; + +Grossular +Ca3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 3.000H4SiO4 + log_k 49.356 + delta_h -449.383 #kJ/mol #95rob/hem + -analytic -1.7898762E+3 -3.0785068E-1 1.0917507E+5 6.518296E+2 -4.2728457E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Grunerite +Fe7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Fe+2 + 8.000H4SiO4 + log_k 48.006 + delta_h -409.914 #kJ/mol #95rob/hem + -analytic -2.6902892E+3 -4.4886859E-1 1.4998014E+5 9.8514049E+2 -6.0960086E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Guerinite +Ca5H2(AsO4)4:9H2O + 6.000H+ = 4.000H2AsO4- + 5.000Ca+2 + 9.000H2O + log_k 19.677 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: 00bla/bid; + +Gypsum +CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O + log_k -4.607 + delta_h -1.054 #kJ/mol #CODATA87 + -analytic -1.5780732E+3 -2.5084443E-1 8.6902239E+4 5.7206662E+2 -5.2231969E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: CODATA87; S°: CODATA87; Cp: 74nau/ryz; V°: 95rob/hem; + +Gyrolite +Ca2Si3O7.5(OH):2H2O + 4.000H+ + 1.500H2O = 2.000Ca+2 + 3.000H4SiO4 + log_k 22.340 + delta_h -122.848 #kJ/mol #10abla/bou + -analytic -6.8755561E+2 -1.1318025E-1 3.8602432E+4 2.5449685E+2 -1.3839182E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou; + +Halite +NaCl = 1.000Cl- + 1.000Na+ + log_k 1.594 + delta_h 3.700 #kJ/mol #78hel/del, 98cha + -analytic -7.5224954E+2 -1.1904958E-1 4.1385703E+4 2.7417933E+2 -2.4809109E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del, 98cha; S°: 98cha; Cp: 78hel/del; V°: 78hel/del; + +Halloysite +Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O + log_k 10.322 + delta_h -192.418 #kJ/mol #06bla/pia + -analytic -1.0007791E+3 -1.6597303E-1 5.8190625E+4 3.6071492E+2 -2.4135956E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 06bla/pia; Cp: 06bla/pia; V°: 78hel/del,78rob/hem; + +Halotrichite +FeAl2(SO4)4:22H2O = 2.000Al+3 + 1.000Fe+2 + 4.000SO4-2 + 22.000H2O + log_k -8.268 + delta_h -51.420 #kJ/mol #02hem/sea + -analytic -6.5973401E+3 -9.5997803E-1 3.6022096E+5 2.3813523E+3 -2.0036447E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Hedenbergite +CaFe(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Ca+2 + 1.000Fe+2 + 2.000H4SiO4 + log_k 19.962 + delta_h -145.672 #kJ/mol #Internal calculation + -analytic -7.0088314E+2 -1.1895508E-1 4.0925244E+4 2.573353E+2 -1.5744594E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Hellyerite +NiCO3:6H2O + 1.000H+ = 1.000HCO3- + 1.000Ni+2 + 6.000H2O + log_k 2.811 + delta_h -8.036 #kJ/mol #Internal calculation + -analytic -7.2497477E+2 -1.1756105E-1 4.0155828E+4 2.6463372E+2 -2.3703872E+6 + #References = LogK/DGf: 02wal/pre; DHf/DHr: Internal calculation; S°: 02wal/pre; Cp: 13bla/gab; V°: 02wal/pre; + +Hematite +Fe2O3 + 6.000H+ = 2.000Fe+3 + 3.000H2O + log_k -0.048 + delta_h 68.503 #kJ/mol #90hem + -analytic -8.7606837E+2 -1.4278141E-1 5.020992E+4 3.1370037E+2 -2.3152594E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 90hem; V°: 78hel/del; + +Hemicarboaluminate +Ca8Al4CO16:22H2O + 27.000H+ = 4.000Al+3 + 1.000HCO3- + 8.000Ca+2 + 35.000H2O + log_k 183.649 + delta_h -1204.541 #kJ/mol #Internal calculation + -analytic -4.0960967E+3 -6.33474E-1 2.7433851E+5 1.485131E+3 -1.1234344E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Hemihydroxichloride(Ca) +Ca2(OH)2Cl2:H2O + 2.000H+ = 2.000Ca+2 + 2.000Cl- + 3.000H2O + log_k 26.529 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: Default value; + +Heulandite(Ca) +Ca1.07Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 1.070Ca+2 + 6.860H4SiO4 + log_k 2.461 + delta_h -155.114 #kJ/mol #09bla + -analytic -1.628558E+3 -2.8912394E-1 7.9875598E+4 5.9919633E+2 -2.9650422E+6 + #References = LogK/DGf: 09bla; DHf/DHr: 09bla; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb; + +Heulandite(Na) +Na2.14Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 2.140Na+ + 6.860H4SiO4 + log_k 2.801 + delta_h -142.782 #kJ/mol #09bla + -analytic -1.6826166E+3 -2.8483288E-1 8.32622E+4 6.1698675E+2 -3.1660021E+6 + #References = LogK/DGf: 09bla; DHf/DHr: 09bla; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb; + +Hexahydrite +MgSO4:6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O + log_k -1.642 + delta_h -4.625 #kJ/mol #Internal calculation + -analytic -1.5635759E+3 -2.3958884E-1 8.6359372E+4 5.6613697E+2 -5.0804651E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 63wyc; + +Hg(l) +Hg = 1.000Hg + log_k -6.502 + delta_h -109.553 #kJ/mol #By convention + -analytic 1.6301862E+2 2.9252808E-2 -1.3987911E+4 -5.8730822E+1 1.24437E+6 + #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Hg2SO4 +Hg2SO4 = 1.000Hg2+2 + 1.000SO4-2 + log_k -6.192 + delta_h -105.593 #kJ/mol #89cox/wag + -analytic -1.5653551E+3 -2.5198692E-1 8.5552386E+4 5.6783708E+2 -5.1315194E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 77bar/kna; V°: 95rob/hem; + +Hg3(OH)3PO4 +Hg3(OH)3PO4 + 5.000H+ = 3.000Hg+2 + 1.000H2PO4- + 3.000H2O + log_k -2.189 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +Hg3(PO4)2 +Hg3(PO4)2 + 4.000H+ = 3.000Hg+2 + 2.000H2PO4- + log_k -10.175 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +HgCO3.2HgO +HgCO3(HgO)2 + 5.000H+ = 1.000HCO3- + 3.000Hg+2 + 2.000H2O + log_k -0.871 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +HgHPO4 +HgHPO4 + 1.000H+ = 1.000Hg+2 + 1.000H2PO4- + log_k -5.887 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +HgO(cr) +HgO + 2.000H+ = 1.000Hg+2 + 1.000H2O + log_k 2.444 + delta_h -24.830 #kJ/mol #89cox/wag + -analytic -2.6918944E+2 -4.062154E-2 1.509946E+4 9.7449556E+1 -7.1398761E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Hilgenstockite +Ca4O(PO4)2 + 6.000H+ = 4.000Ca+2 + 2.000H2PO4- + 1.000H2O + log_k 23.593 + #References = LogK/DGf: 84vie/tar,after 71bduf; + #References = LogK/DGf: 84vie/tar,after 71bduf; V°: Default value; + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + 1.170H2O + log_k 36.950 + delta_h -219.135 #kJ/mol #56new + -analytic -5.190987E+2 -8.4848571E-2 3.6710332E+4 1.9067891E+2 -1.2092747E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 95dai/pos; + +Hinsdalite +PbAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000H2PO4- + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O + log_k 6.683 + #References = LogK/DGf: 78ric/nri; + #References = LogK/DGf: 78ric/nri; V°: 63wyc; + +Hopeite(alpha) +Zn3(PO4)2:4H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 4.000H2O + log_k -10.611 + delta_h -106.828 #kJ/mol #84vie/tar, after 78yag + -analytic -2.236721E+3 -3.2581228E-1 1.2372475E+5 8.0060834E+2 -6.4694289E+6 + #References = LogK/DGf: 73bnri,76smi/mar; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: 63wyc; + +Hopeite(beta) +Zn3(PO4)2:4H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 4.000H2O + log_k 8.460 + delta_h -117.328 #kJ/mol #79vol + -analytic -2.2194893E+3 -3.2581228E-1 1.242732E+5 8.0060834E+2 -6.4694289E+6 + #References = LogK/DGf: 84vie/tar; DHf/DHr: 79vol; S°: Internal calculation; V°: 63wyc; + +Huntite +CaMg3(CO3)4 + 4.000H+ = 4.000HCO3- + 1.000Ca+2 + 3.000Mg+2 + log_k 42.027 + delta_h -351.140 #kJ/mol #73hem/rob + -analytic -3.6441569E+3 -5.8648612E-1 2.1369929E+5 1.3223465E+3 -1.1357584E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73hem/rob; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Hydrocalumnite(Cr) +(CaCrO4)Al2O3(CaO)3:15H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 1.000CrO4-2 + 21.000H2O + log_k 71.313 + delta_h -541.448 #kJ/mol #01per/pal + -analytic -3.5783207E+3 -5.0255465E-1 2.139394E+5 1.2884901E+3 -9.4556278E+6 + #References = LogK/DGf: 01per/pal; DHf/DHr: 01per/pal; S°: Internal calculation; V°: Default value; + +Hydrocerussite +Pb3(CO3)2(OH)2 + 4.000H+ = 2.000HCO3- + 3.000Pb+2 + 2.000H2O + log_k 2.747 + delta_h -34.559 #kJ/mol #83san/bar + -analytic -2.0958245E+3 -3.1542372E-1 1.1585472E+5 7.5875556E+2 -6.5296475E+6 + #References = LogK/DGf: 84tay/lop; DHf/DHr: 83san/bar; S°: Internal calculation; V°: 63wyc; + +Hydromagnesite +Mg5(OH)2(CO3)4:4H2O + 6.000H+ = 4.000HCO3- + 5.000Mg+2 + 6.000H2O + log_k 30.992 + delta_h -293.700 #kJ/mol #99kon/kon + -analytic -3.9533154E+3 -6.2370002E-1 2.2665545E+5 1.4330902E+3 -1.2092221E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; Cp: 78hel/del; V°: 78hel/del; + +Hydrophilite +CaCl2 = 1.000Ca+2 + 2.000Cl- + log_k 11.642 + delta_h -81.770 #kJ/mol #87gar/par + -analytic -1.5067301E+3 -2.4695275E-1 8.6378175E+4 5.4864605E+2 -4.9159323E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; Cp: 95rob/hem; V°: 95rob/hem; + +Hydrotalcite +Mg4Al2O7:10H2O + 14.000H+ = 2.000Al+3 + 4.000Mg+2 + 17.000H2O + log_k 73.735 + delta_h -584.221 #kJ/mol #Internal calculation + -analytic -2.1319886E+3 -3.089556E-1 1.4017778E+5 7.6446731E+2 -5.6842725E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Hydrotalcite(CO3) +Mg4Al2(OH)12(CO3):2H2O + 13.000H+ = 2.000Al+3 + 1.000HCO3- + 4.000Mg+2 + 14.000H2O + log_k 61.185 + delta_h -557.469 #kJ/mol #Internal calculation + -analytic -2.7259893E+3 -4.1336153E-1 1.7153982E+5 9.7916011E+2 -7.8046336E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Hydroxichloride(Ca) +CaOHCl + 1.000H+ = 1.000Ca+2 + 1.000Cl- + 1.000H2O + log_k 13.193 + delta_h -82.086 #kJ/mol #Internal calculation + -analytic -9.0785233E+2 -1.4800871E-1 5.3456912E+4 3.3079406E+2 -2.9022986E+6 + #References = LogK/DGf: 97all/dol,06bod/las; DHf/DHr: Internal calculation; S°: 97all/dol,06bod/las; Cp: 97all/dol; V°: Default value; + +Hydroxichloride(Ca:13H2O) +Ca4Cl2(OH)6:13H2O + 6.000H+ = 4.000Ca+2 + 2.000Cl- + 19.000H2O + log_k 68.724 + delta_h -271.930 #kJ/mol #82wag/eva + -analytic -2.5144134E+3 -3.3619106E-1 1.4584355E+5 9.1581072E+2 -6.3916917E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +Hydroxichloride(Ca:H2O) +CaCl(OH):H2O + 1.000H+ = 1.000Ca+2 + 1.000Cl- + 2.000H2O + log_k 11.350 + delta_h -63.609 #kJ/mol #Internal calculation + -analytic -9.0320997E+2 -1.463023E-1 5.2136315E+4 3.2952491E+2 -2.8511568E+6 + #References = LogK/DGf: 06bod/las; DHf/DHr: Internal calculation; S°: 06bod/las; Cp: 06bod/las; V°: Default value; + +Hydroxichloride(Mg:4H2O) +Mg2Cl(OH)3:4H2O + 3.000H+ = 1.000Cl- + 2.000Mg+2 + 7.000H2O + log_k 26.028 + delta_h -154.690 #kJ/mol #82wag/eva + -analytic -1.3894413E+3 -1.917876E-1 8.1521697E+4 5.019129E+2 -3.7979984E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +Hydroxyapatite(Natur) +Ca5(PO4)3(OH) + 7.000H+ = 5.000Ca+2 + 3.000H2PO4- + 1.000H2O + log_k 14.335 + delta_h -178.395 #kJ/mol #Internal calculation + -analytic -3.0691022E+3 -5.0928107E-1 1.7215888E+5 1.1170822E+3 -9.4486356E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem; + +Illite(Al) +K0.85Al2.85Si3.15O10(OH)2 + 9.400H+ + 0.600H2O = 2.850Al+3 + 0.850K+ + 3.150H4SiO4 + log_k 13.020 + delta_h -266.373 #kJ/mol #15bla/vie + -analytic -1.5387534E+3 -2.5698564E-1 8.8502308E+4 5.5542116E+2 -3.8044185E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Illite(FeII) +K0.85Fe0.25Al2.35Si3.4O10(OH)2 + 8.400H+ + 1.600H2O = 2.350Al+3 + 0.250Fe+2 + 0.850K+ + 3.400H4SiO4 + log_k 9.455 + delta_h -216.501 #kJ/mol #15bla/vie + -analytic -1.4595683E+3 -2.4184666E-1 8.2260382E+4 5.2766954E+2 -3.5962958E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Illite(FeIII) +K0.85Fe0.25Al2.6Si3.15O10(OH)2 + 9.400H+ + 0.600H2O = 2.600Al+3 + 0.250Fe+3 + 0.850K+ + 3.150H4SiO4 + log_k 12.366 + delta_h -237.562 #kJ/mol #15bla/vie + -analytic -1.5384465E+3 -2.5637966E-1 8.82495E+4 5.5525367E+2 -3.7937089E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Illite(IMt2) +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.376Mg0.241)O10(OH)2 + 8.452H+ + 1.548H2O = 2.040Al+3 + 0.292Fe+3 + 0.762K+ + 0.241Mg+2 + 0.044Na+ + 3.387H4SiO4 + 0.084Fe+2 + log_k 11.522 + delta_h -201.933 #kJ/mol #12gai/bla + -analytic -1.4826764E+3 -2.515287E-1 8.2740664E+4 5.3786616E+2 -3.4878725E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Illite(Mg) +K0.85Mg0.25Al2.35Si3.4O10(OH)2 + 8.400H+ + 1.600H2O = 2.350Al+3 + 0.850K+ + 0.250Mg+2 + 3.400H4SiO4 + log_k 11.011 + delta_h -225.651 #kJ/mol #15bla/vie + -analytic -1.4676871E+3 -2.4262682E-1 8.3182692E+4 5.3052138E+2 -3.6178935E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Ilmenite +FeTiO3 + 2.000H+ + 1.000H2O = 1.000Fe+2 + 1.000Ti(OH)4 + log_k 1.817 + delta_h -87.445 #kJ/mol #Internal calculation + -analytic -8.0200194E+2 -8.5185125E-2 4.4828449E+4 2.8202101E+2 -1.6872918E+6 + #References = LogK/DGf: 95rob/hem; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Imogolite +Al2SiO3(OH)4 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 3.000H2O + log_k 13.079 + delta_h -205.884 #kJ/mol #82far/fra + -analytic -9.9685396E+2 -1.5191817E-1 5.9250133E+4 3.5684713E+2 -2.355096E+6 + #References = LogK/DGf: 96su/har; DHf/DHr: 82far/fra; S°: Internal calculation; V°: 90rob/cam; + +Jacobsite +Mn(FeO2)2 + 8.000H+ = 2.000Fe+3 + 1.000Mn+2 + 4.000H2O + log_k 15.737 + delta_h -38.555 #kJ/mol #73bar/kna + -analytic -1.1571204E+3 -1.8677406E-1 7.0158142E+4 4.1537986E+2 -3.0755137E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73bar/kna; S°: 73bar/kna; Cp: 73bar/kna; V°: 73bar/kna; + +Jadeite +NaAl(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Al+3 + 1.000Na+ + 2.000H4SiO4 + log_k 7.553 + delta_h -100.168 #kJ/mol #95rob/hem + -analytic -7.347264E+2 -1.230073E-1 4.0419614E+4 2.6777329E+2 -1.7069016E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Jaffeite +Ca6(Si2O7)(OH)6 + 12.000H+ = 6.000Ca+2 + 2.000H4SiO4 + 5.000H2O + log_k 114.057 + delta_h -636.767 #kJ/mol #10abla/bou + -analytic -1.5349618E+3 -2.439677E-1 1.0904909E+5 5.6451902E+2 -3.6321747E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 95ant/bid; + +Jarosite(Ag) +AgFe3(SO4)2(OH)6 + 6.000H+ = 1.000Ag+ + 3.000Fe+3 + 2.000SO4-2 + 6.000H2O + log_k -11.585 + #References = LogK/DGf: 75kas/bor; + #References = LogK/DGf: 75kas/bor; V°: Default value; + +Jarosite(Cr) +KFe3(CrO4)2(OH)6 + 6.000H+ = 2.000CrO4-2 + 3.000Fe+3 + 1.000K+ + 6.000H2O + log_k -17.953 + delta_h 187.025 #kJ/mol #96bbar/pal + -analytic -4.3142513E+3 -6.6392259E-1 2.367507E+5 1.5553893E+3 -1.3203161E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96bbar/pal; S°: 96bbar/pal; V°: Default value; + +Jarosite(H) +(H3O)Fe3(SO4)2(OH)6 + 5.000H+ = 3.000Fe+3 + 2.000SO4-2 + 7.000H2O + log_k -5.148 + delta_h 100.355 #kJ/mol #04maj/ste + -analytic -4.1136071E+3 -6.6032279E-1 2.3021634E+5 1.4862583E+3 -1.2841946E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04maj/ste; S°: 04maj/ste; Cp: 04maj/ste; V°: 90rob/cam; + +Jarosite(K) +KFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 1.000K+ + 2.000SO4-2 + 6.000H2O + log_k -11.002 + delta_h 193.445 #kJ/mol #03dro/nav + -analytic -4.0725038E+3 -6.6132758E-1 2.2330981E+5 1.4763122E+3 -1.2742552E+7 + #References = LogK/DGf: 96abar/pal; DHf/DHr: 03dro/nav; S°: Internal calculation; Cp: 03dro/nav; V°: 76men/sab; + +Jarosite(Na) +NaFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 1.000Na+ + 2.000SO4-2 + 6.000H2O + log_k 6.730 + delta_h 48.745 #kJ/mol #93sto + -analytic -4.1386952E+3 -6.6780193E-1 2.3397518E+5 1.4972138E+3 -1.2888144E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 93sto; S°: 93sto; Cp: 93sto; V°: 08bas/pet; + +Jarosite(NH4) +NH4Fe3(SO4)2(OH)6 + 5.000H+ = 3.000Fe+3 + 1.000NH3 + 2.000SO4-2 + 6.000H2O + log_k -19.030 + #References = LogK/DGf: 75kas/bor; + #References = LogK/DGf: 75kas/bor; V°: Default value; + +Jarosite(Pb) +Pb0.5Fe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 0.500Pb+2 + 2.000SO4-2 + 6.000H2O + log_k -11.456 + #References = LogK/DGf: 75kas/bor; + #References = LogK/DGf: 75kas/bor; V°: Default value; + +Jennite +Ca9Si6H22O32 + 18.000H+ = 9.000Ca+2 + 6.000H4SiO4 + 8.000H2O + log_k 147.327 + delta_h -751.765 #kJ/mol #10abla/bou + -analytic -2.6307573E+3 -4.0861633E-1 1.6862399E+5 9.7047348E+2 -5.9582818E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 92tay; + +K(element) +K + 0.250O2 + 1.000H+ = 1.000K+ + 0.500H2O + log_k 70.991 + delta_h -392.022 #kJ/mol #By convention + -analytic -9.1374135E+1 -1.3192528E-2 2.6268854E+4 3.3391282E+1 -3.9402402E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +K2CO3 +K2CO3 + 1.000H+ = 1.000HCO3- + 2.000K+ + log_k 15.735 + delta_h -46.500 #kJ/mol #74nau/ryz + -analytic -7.2554552E+2 -1.1522314E-1 4.2944444E+4 2.6627093E+2 -2.4243191E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +K2O +K2O + 2.000H+ = 2.000K+ + 1.000H2O + log_k 84.105 + delta_h -426.940 #kJ/mol #98cha + -analytic -1.2949969E+2 -1.849469E-2 3.0142621E+4 4.9758117E+1 -4.5365715E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +K2SO4.FeSO4:6H2O +K2Fe(SO4)2:6H2O = 1.000Fe+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -4.612 + delta_h 152.806 #kJ/mol #Internal calculation + -analytic -3.3166296E+3 -4.9665326E-1 1.749773E+5 1.208945E+3 -1.0510546E+7 + #References = LogK/DGf: 04chr; DHf/DHr: Internal calculation; S°: 78hel/del; V°: Default value; + +Kainite +KMgClSO4:3H2O = 1.000Cl- + 1.000K+ + 1.000Mg+2 + 1.000SO4-2 + 3.000H2O + log_k -0.191 + delta_h -12.950 #kJ/mol #82wag/eva + -analytic -2.4715831E+3 -3.750269E-1 1.3589053E+5 8.9538701E+2 -7.8359036E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 95rob/hem; + +Kalicinite +KHCO3 = 1.000HCO3- + 1.000K+ + log_k 0.267 + delta_h 20.250 #kJ/mol #74nau/ryz + -analytic -6.4282447E+2 -1.0327343E-1 3.4628329E+4 2.3515917E+2 -2.1465615E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 90rob/cam; + +Kalsilite(alpha) +K(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000K+ + 1.000H4SiO4 + log_k 11.202 + delta_h -120.371 #kJ/mol #78hel/del + -analytic -6.0320192E+2 -1.0110047E-1 3.5920601E+4 2.1876915E+2 -1.5343817E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Kalsilite(beta) +K(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000K+ + 1.000H4SiO4 + log_k 10.633 + #delta_h 0.000 #kJ/mol + -analytic -5.8442108E+2 -9.9203495E-2 3.5030038E+4 2.1219208E+2 -1.5925147E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Kaolinite +Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O + log_k 6.471 + delta_h -169.718 #kJ/mol #01fia/nav + -analytic -9.8589763E+2 -1.6937521E-1 5.5087963E+4 3.5699227E+2 -2.2447679E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01fia/nav; S°: 91rob/hem; Cp: 91rob/hem; V°: 95rob/hem; + +KatoiteSi1 +Ca3Al2(SiO4)1(OH)8 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 1.000H4SiO4 + 8.000H2O + log_k 71.157 + delta_h -545.767 #kJ/mol #Internal calculation + -analytic -1.5900906E+3 -2.5746139E-1 1.073972E+5 5.7530205E+2 -4.0668066E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 10bbla/bou; + +KCl.MgCl2:6H2O +KMgCl3:6H2O = 3.000Cl- + 1.000K+ + 1.000Mg+2 + 6.000H2O + log_k 4.388 + #References = LogK/DGf: 93bal/chr; + #References = LogK/DGf: 93bal/chr; V°: 78hel/del; + +KH2PO4 +KH2PO4 = 1.000K+ + 1.000H2PO4- + log_k 0.278 + delta_h 15.960 #kJ/mol #74nau/ryz + -analytic -6.8356427E+2 -1.1018905E-1 3.6862491E+4 2.4991571E+2 -2.2527827E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: Default value; + +Kieserite +MgSO4:H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O + log_k -0.120 + delta_h -51.464 #kJ/mol #Internal calculation + -analytic -1.675392E+3 -2.6430477E-1 9.4859468E+4 6.0553128E+2 -5.5499544E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 63wyc; + +Kornelite +Fe2(SO4)3:7H2O = 2.000Fe+3 + 3.000SO4-2 + 7.000H2O + log_k -7.878 + delta_h 63.133 #kJ/mol #02hem/sea + -analytic -5.0601867E+3 -7.7002704E-1 2.8197413E+5 1.8248979E+3 -1.5951453E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Krausite(Cr) +KFe(CrO4)2:2H2O = 2.000CrO4-2 + 1.000Fe+3 + 1.000K+ + 2.000H2O + log_k -19.391 + delta_h 126.422 #kJ/mol #98bar/pal + -analytic -3.0951955E+3 -5.1208975E-1 1.6928317E+5 1.1232185E+3 -1.0544992E+7 + #References = LogK/DGf: 98bar/pal; DHf/DHr: 98bar/pal; S°: Internal calculation; Cp: 98bar/pal; V°: Default value; + +Kyanite +Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O + log_k 15.929 + delta_h -242.655 #kJ/mol #Internal calculation + -analytic -9.485757E+2 -1.6240697E-1 5.8492435E+4 3.4098741E+2 -2.4009295E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +La2O3glass +La2O3 + 6.000H+ = 2.000La+3 + 3.000H2O + log_k 78.615 + #References = LogK/DGf: 92plo/wic; + #References = LogK/DGf: 92plo/wic; V°: Default value; + +Lanarkite +Pb2SO5 + 2.000H+ = 2.000Pb+2 + 1.000SO4-2 + 1.000H2O + log_k 2.630 + delta_h -39.234 #kJ/mol #Internal calculation + -analytic -1.9604686E+3 -3.0210769E-1 1.1025931E+5 7.0955048E+2 -6.4337692E+6 + #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: 74nau/ryz; + +Lansfordite +MgCO3:5H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 5.000H2O + log_k 5.287 + delta_h -11.810 #kJ/mol #99kon/kon + -analytic -9.2863008E+2 -1.2359468E-1 4.9906125E+4 3.3602233E+2 -2.4965615E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; V°: 63wyc; + +Larnite(alpha) +Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + log_k 39.038 + delta_h -240.494 #kJ/mol #95rob/hem + -analytic -5.3892335E+2 -9.1993849E-2 3.847885E+4 1.982105E+2 -1.25589E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,60kel; Cp: 78hel/del,60kel; V°: 78hel/del,60kel; + +Larnite(beta) +Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + log_k 39.317 + #delta_h 0.000 #kJ/mol + -analytic -5.4348923E+2 -9.2133718E-2 3.9158937E+4 1.9957422E+2 -1.3242947E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Larnite(gamma) +Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + log_k 41.439 + #delta_h 0.000 #kJ/mol + -analytic -5.187959E+2 -9.0929534E-2 3.8574283E+4 1.9110002E+2 -1.3242947E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Laumontite +Ca(Al2Si4)O12:4H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4 + log_k 11.673 + delta_h -213.577 #kJ/mol #96kis/nav + -analytic -1.3452439E+3 -2.3274579E-1 7.3108028E+4 4.9030577E+2 -2.8556958E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96kis/nav; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Laurelite +PbF2 = 2.000F- + 1.000Pb+2 + log_k -7.522 + delta_h 6.530 #kJ/mol #98cha + -analytic -1.6567833E+3 -2.6527112E-1 9.0348537E+4 6.007234E+2 -5.4339956E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +Laurionite +PbClOH + 1.000H+ = 1.000Cl- + 1.000Pb+2 + 1.000H2O + log_k 0.620 + delta_h 6.285 #kJ/mol #Internal calculation + -analytic -9.2015889E+2 -1.425926E-1 5.0121058E+4 3.3475251E+2 -2.9457123E+6 + #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 78ric/nri; V°: 90rob/cam; + +Laurite +RuS2 + 0.750H2O = 1.000Ru+2 + 1.500HS- + 0.250S2O3-2 + log_k -70.816 + delta_h -1168.171 #kJ/mol #Internal calculation + -analytic -1.6080494E+3 -2.6004134E-1 6.8333168E+4 5.8390348E+2 -5.2675697E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Leonhardtite +MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O + log_k -0.891 + delta_h -24.030 #kJ/mol #74nau/ryz + -analytic -1.7166655E+3 -2.5173008E-1 9.4720451E+4 6.1946915E+2 -5.3071504E+6 + #References = LogK/DGf: 80har/wea; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 95rob/hem; + +Leonite +K2Mg(SO4)2:4H2O = 2.000K+ + 1.000Mg+2 + 2.000SO4-2 + 4.000H2O + log_k -3.981 + delta_h 15.290 #kJ/mol #74nau/ryz + -analytic -3.2370487E+3 -4.8641433E-1 1.7742068E+5 1.1719169E+3 -1.038381E+7 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc; + +Lepidocrocite +FeOOH + 3.000H+ = 1.000Fe+3 + 2.000H2O + log_k 1.847 + delta_h 27.622 #kJ/mol #03maj/gre + -analytic -4.3383044E+2 -6.9925424E-2 2.5170237E+4 1.5548345E+2 -1.1227055E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 03maj/gre; S°: 03maj/gre; Cp: 03maj/gre; V°: 63wyc; + +Libenthenite +Cu2PO4OH + 3.000H+ = 2.000Cu+2 + 1.000H2PO4- + 1.000H2O + log_k 6.871 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Lime +CaO + 2.000H+ = 1.000Ca+2 + 1.000H2O + log_k 32.699 + delta_h -193.910 #kJ/mol #89cox/wag + -analytic -2.2981557E+2 -3.8112701E-2 2.1667824E+4 8.4052037E+1 -6.0246011E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Linnaeite +Co3S4 + 2.000H+ + 0.750H2O = 3.000Co+2 + 3.500HS- + 0.250S2O3-2 + log_k -49.968 + delta_h -3058.828 #kJ/mol #95rob/hem + -analytic -3.5384953E+3 -5.7069446E-1 1.8185875E+5 1.2839328E+3 -1.1403739E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 87pan/mah; V°: 95rob/hem; + +Litharge +PbO + 2.000H+ = 1.000Pb+2 + 1.000H2O + log_k 12.631 + delta_h -65.501 #kJ/mol #98cha + -analytic -3.563847E+2 -5.7066663E-2 2.2379673E+4 1.3050539E+2 -1.0630718E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 97asho/sas; + +Lizardite +Mg3Si2O5(OH)4 + 6.000H+ = 3.000Mg+2 + 2.000H4SiO4 + 1.000H2O + log_k 33.081 + delta_h -247.218 #kJ/mol #04eva + -analytic -1.117212E+3 -1.7478888E-1 6.7935984E+4 4.0603359E+2 -2.680649E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04eva; S°: 04eva; Cp: 95rob/hem; V°: 95rob/hem; + +Loellingite +FeAs2 + 2.000H+ + 2.000H2O = 2.000AsH3 + 1.000Fe+2 + 1.000O2 + log_k -119.076 + delta_h -1215.463 #kJ/mol #Internal calculation + -analytic 1.411125E+2 2.2260988E-2 -4.8195613E+4 -4.7832872E+1 1.1718775E+6 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +Mackinawite +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -3.540 + delta_h -879.578 #kJ/mol #Internal calculation + -analytic -9.7649823E+2 -1.5351376E-1 5.3325403E+4 3.5340009E+2 -3.0749484E+6 + #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 08bla; V°: 63wyc; + +Maghemite(disordered) +Fe2O3 + 6.000H+ = 2.000Fe+3 + 3.000H2O + log_k 2.836 + delta_h 50.373 #kJ/mol #03maj/gre + -analytic -8.8036566E+2 -1.4332938E-1 5.1397964E+4 3.1512919E+2 -2.3308743E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 03maj/gre; S°: 03maj/gre; Cp: 03maj/gre; V°: 63wyc; + +Magnesiochromite +MgCr2O4 + 8.000H+ = 2.000Cr+3 + 1.000Mg+2 + 4.000H2O + log_k 22.175 + delta_h -137.370 #kJ/mol #95rob/hem + -analytic -1.3008844E+3 -2.0539954E-1 8.2056835E+4 4.6453838E+2 -3.590453E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Magnesioferrite +MgFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Mg+2 + 4.000H2O + log_k 19.251 + delta_h -72.516 #kJ/mol #73bar/kna + -analytic -1.3050893E+3 -2.030592E-1 8.091508E+4 4.6655307E+2 -3.6413273E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73bar/kna; S°: 73bar/kna; Cp: 73bar/kna; V°: 73bar/kna; + +Magnesite(Natur) +MgCO3 + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + log_k 1.415 + delta_h -38.990 #kJ/mol #99kon/kon + -analytic -9.3271446E+2 -1.4911657E-1 5.2089668E+4 3.3809675E+2 -2.90857E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; Cp: 95rob/hem; V°: 78hel/del; + +Magnesite(Synth) +MgCO3 + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + log_k 2.227 + delta_h -43.630 #kJ/mol #95rob/hem + -analytic -9.3271499E+2 -1.4911657E-1 5.2332032E+4 3.3809675E+2 -2.90857E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Magnetite +Fe3O4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 4.000H2O + log_k 10.356 + delta_h -17.831 #kJ/mol #90hem + -analytic -1.1631852E+3 -1.8861061E-1 6.9308057E+4 4.1714384E+2 -3.1005717E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 90hem; V°: 78hel/del; + +Magnetite(am) +Fe3O4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 4.000H2O + log_k 14.589 + delta_h -41.989 #kJ/mol #Internal calculation + -analytic -1.1631852E+3 -1.8861061E-1 7.0569905E+4 4.1714384E+2 -3.1005717E+6 + #References = LogK/DGf: 98bre/lin; DHf/DHr: Internal calculation; S°: 90hem; Cp: 90hem; V°: 78hel/del; + +Malachite +Cu2(OH)2(CO3) + 3.000H+ = 1.000HCO3- + 2.000Cu+2 + 2.000H2O + log_k 5.169 + delta_h -65.926 #kJ/mol #Internal calculation + -analytic -1.2433609E+3 -1.9656033E-1 6.8823291E+4 4.514828E+2 -3.6325842E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 78hel/del; + +Manganosite +MnO + 2.000H+ = 1.000Mn+2 + 1.000H2O + log_k 18.356 + delta_h -121.934 #kJ/mol #Internal calculation + -analytic -3.0659429E+2 -4.7374303E-2 2.2223817E+4 1.1078223E+2 -8.5224618E+5 + #References = LogK/DGf: 78hel/del,82wag/eva; DHf/DHr: Internal calculation; S°: 78hel/del,82wag/eva; Cp: 78hel/del,82wag/eva; V°: 78hel/del,82wag/eva; + +Mansfieldite +AlAsO4:2H2O + 2.000H+ = 1.000Al+3 + 1.000H2AsO4- + 2.000H2O + log_k -2.741 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Marcassite +FeS2 + 0.750H2O = 1.000Fe+2 + 1.500HS- + 0.250S2O3-2 + log_k -22.861 + delta_h -1413.782 #kJ/mol #76gro/wes + -analytic -1.6065259E+3 -2.5998313E-1 8.2303131E+4 5.8363906E+2 -5.2486093E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76gro/wes; S°: 76gro/wes; Cp: 95rob/hem; V°: 95rob/hem; + +Margarite +CaAl2(Al2Si2)O10(OH)2 + 14.000H+ = 4.000Al+3 + 1.000Ca+2 + 2.000H4SiO4 + 4.000H2O + log_k 36.984 + delta_h -518.308 #kJ/mol #95rob/hem + -analytic -2.1229088E+3 -3.5998623E-1 1.3002189E+5 7.6440042E+2 -5.3630992E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Massicot +PbO + 2.000H+ = 1.000Pb+2 + 1.000H2O + log_k 12.742 + delta_h -66.848 #kJ/mol #98cha + -analytic -3.4244788E+2 -5.404025E-2 2.1867688E+4 1.2514125E+2 -1.0396973E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 97asho/sas; + +Melanterite +FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O + log_k -2.321 + delta_h 12.450 #kJ/mol #95par/kho + -analytic -1.6552153E+3 -2.3204983E-1 8.905843E+4 5.9755167E+2 -4.9092281E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; V°: 95rob/hem; + +Mercallite +KHSO4 = 1.000K+ + 1.000SO4-2 + 1.000H+ + log_k -1.400 + delta_h -0.590 #kJ/mol #74nau/ryz + -analytic -1.3844563E+3 -2.2459138E-1 7.7602064E+4 5.0277535E+2 -4.8309273E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 63wyc; + +Merlinoite(K) +K1.04Al1.04Si1.96O6:1.69H2O + 4.160H+ + 0.150H2O = 1.040Al+3 + 1.040K+ + 1.960H4SiO4 + log_k 9.474 + delta_h -105.628 #kJ/mol #09bla + -analytic -6.5093001E+2 -1.0679723E-1 3.6895381E+4 2.3667889E+2 -1.524412E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 09bla; V°: 97coo/alb; + +Merlinoite(Na) +Na1.04Al1.04Si1.96O6:2.27H2O + 4.160H+ = 1.040Al+3 + 1.040Na+ + 1.960H4SiO4 + 0.430H2O + log_k 10.290 + delta_h -115.307 #kJ/mol #09bla + -analytic -6.9150391E+2 -1.1117277E-1 3.9599453E+4 2.5078389E+2 -1.6379226E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 09bla; V°: 97coo/alb; + +Merwinite +Ca3Mg(SiO4)2 + 8.000H+ = 3.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4 + log_k 69.275 + delta_h -454.214 #kJ/mol #Internal calculation + -analytic -1.2658462E+3 -2.0682686E-1 8.6359915E+4 4.6180063E+2 -3.161213E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Metacinnabar +HgS + 0.375H2O = 0.500Hg2+2 + 0.750HS- + 0.125S2O3-2 + log_k -26.849 + delta_h -665.454 #kJ/mol #Internal calculation + -analytic -7.4895143E+2 -1.2091262E-1 3.3202511E+4 2.7243241E+2 -2.4290831E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Mg(element) +Mg + 0.500O2 + 2.000H+ = 1.000Mg+2 + 1.000H2O + log_k 122.773 + delta_h -746.763 #kJ/mol #89cox/wag + -analytic -4.08313E+2 -6.2313851E-2 6.1313219E+4 1.4516509E+2 -1.3496343E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Mg3(PO4)2:22H2O +Mg3(PO4)2:22H2O + 4.000H+ = 3.000Mg+2 + 2.000H2PO4- + 22.000H2O + log_k 15.993 + #References = LogK/DGf: 63tay/fra; + #References = LogK/DGf: 63tay/fra; V°: 63wyc; + +MgCl2.FeCl2:8H2O +MgFeCl4:8H2O = 4.000Cl- + 1.000Fe+2 + 1.000Mg+2 + 8.000H2O + log_k 8.587 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +MgHPO4 +MgHPO4 + 1.000H+ = 1.000Mg+2 + 1.000H2PO4- + log_k -5.815 + #References = LogK/DGf: 70web/rac; + #References = LogK/DGf: 70web/rac; V°: Default value; + +MgSO4 +MgSO4 = 1.000Mg+2 + 1.000SO4-2 + log_k 9.104 + delta_h -114.550 #kJ/mol #98cha + -analytic -1.6958776E+3 -2.6892365E-1 9.92454E+4 6.1255125E+2 -5.6382589E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Microcline +K(AlSi3)O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 0.004 + delta_h -56.203 #kJ/mol #95rob/hem + -analytic -7.3677713E+2 -1.2898219E-1 3.6861528E+4 2.703714E+2 -1.547971E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Mimetite +Pb5(AsO4)3Cl + 6.000H+ = 3.000H2AsO4- + 1.000Cl- + 5.000Pb+2 + log_k -19.800 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Minium +Pb3O4 + 6.000H+ = 3.000Pb+2 + 0.500O2 + 3.000H2O + log_k 30.530 + delta_h -142.109 #kJ/mol #98cha + -analytic -7.3831714E+2 -1.1326585E-1 4.6892371E+4 2.7062221E+2 -2.1599093E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 82pan; + +Minnesotaite +Fe3Si4O10(OH)2 + 6.000H+ + 4.000H2O = 3.000Fe+2 + 4.000H4SiO4 + log_k 14.924 + delta_h -148.467 #kJ/mol #83miy/kle + -analytic -1.1632242E+3 -1.9560839E-1 6.2685869E+4 4.2632471E+2 -2.550644E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83miy/kle; S°: 83miy/kle; Cp: 83miy/kle; V°: 83miy/kle; + +Mirabilite +Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O + log_k -1.233 + delta_h 79.471 #kJ/mol #Internal calculation + -analytic -1.3776661E+3 -1.9982533E-1 7.3063678E+4 5.0163355E+2 -4.4718258E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 74nau/ryz; V°: 63wyc; + +Mn3(PO4)2 +Mn3(PO4)2 + 4.000H+ = 3.000Mn+2 + 2.000H2PO4- + log_k 0.817 + #References = LogK/DGf: 76plu/jon; + #References = LogK/DGf: 76plu/jon; V°: Default value; + +MnHPO4 +MnHPO4 + 1.000H+ = 1.000Mn+2 + 1.000H2PO4- + log_k -4.119 + #References = LogK/DGf: 69wag/eva; + #References = LogK/DGf: 69wag/eva; V°: Default value; + +Monetite +CaHPO4 + 1.000H+ = 1.000Ca+2 + 1.000H2PO4- + log_k 0.300 + delta_h -24.098 #kJ/mol #Internal calculation + -analytic -8.7069886E+2 -1.4527619E-1 4.7592739E+4 3.1728734E+2 -2.7042006E+6 + #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 70gre/mor, after 64a,bega/wak; V°: 84nri; + +Monocarboaluminate +Ca4Al2CO9:10.68H2O + 13.000H+ = 2.000Al+3 + 1.000HCO3- + 4.000Ca+2 + 16.680H2O + log_k 80.545 + delta_h -530.628 #kJ/mol #61ber/new + -analytic -2.3817751E+3 -3.6967084E-1 1.5167004E+5 8.6445012E+2 -6.6840807E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 61ber/new; S°: Internal calculation; Cp: 10bbla/bou; V°: 97tay; + +Monohydrocalcite +CaCO3:H2O + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + 1.000H2O + log_k 2.727 + delta_h -20.470 #kJ/mol #73hul/tur + -analytic -8.8143561E+2 -1.3428792E-1 4.8239049E+4 3.2006788E+2 -2.6295945E+6 + #References = LogK/DGf: 73hul/tur; DHf/DHr: 73hul/tur; S°: Internal calculation; V°: 95rob/hem; + +Monosulfate(Fe) +Ca4Fe2SO10:12H2O + 12.000H+ = 4.000Ca+2 + 2.000Fe+3 + 1.000SO4-2 + 18.000H2O + log_k 66.044 + delta_h -279.843 #kJ/mol #Internal calculation + -analytic -3.0676685E+3 -4.7986154E-1 1.8792596E+5 1.1113267E+3 -9.1941407E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Monosulfoaluminate +Ca4Al2SO10:12H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 1.000SO4-2 + 18.000H2O + log_k 73.064 + delta_h -539.403 #kJ/mol #10bbla/bou + -analytic -3.1633795E+3 -5.130326E-1 1.93277E+5 1.1496646E+3 -9.2111182E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 79ede/sat; V°: 97tay; + +Monteponite +CdO + 2.000H+ = 1.000Cd+2 + 1.000H2O + log_k 15.103 + delta_h -103.400 #kJ/mol #89cox/wag + -analytic -2.8999212E+2 -4.4122592E-2 2.0465536E+4 1.0456389E+2 -8.1139219E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 77bar/kna; V°: 95rob/hem; + +Monticellite +CaMgSiO4 + 4.000H+ = 1.000Ca+2 + 1.000Mg+2 + 1.000H4SiO4 + log_k 30.086 + delta_h -208.370 #kJ/mol #Internal calculation + -analytic -6.6777556E+2 -1.0740318E-1 4.4094085E+4 2.4286258E+2 -1.6850827E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Montmorillonite(HcCa) +Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.300Ca+2 + 0.600Mg+2 + 4.000H4SiO4 + log_k 6.886 + delta_h -163.897 #kJ/mol #15bla/vie + -analytic -1.1987196E+3 -1.994055E-1 6.5477183E+4 4.3491916E+2 -2.731862E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(HcK) +K0.6Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.600K+ + 0.600Mg+2 + 4.000H4SiO4 + log_k 4.433 + delta_h -128.961 #kJ/mol #15bla/vie + -analytic -1.1640022E+3 -1.9321886E-1 6.2206019E+4 4.2325721E+2 -2.6596285E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(HcMg) +Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.900Mg+2 + 4.000H4SiO4 + log_k 5.980 + delta_h -166.297 #kJ/mol #15bla/vie + -analytic -1.2259604E+3 -2.0260769E-1 6.7058294E+4 4.4417262E+2 -2.8128793E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(HcNa) +Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.600Mg+2 + 0.600Na+ + 4.000H4SiO4 + log_k 5.455 + delta_h -144.991 #kJ/mol #15bla/vie + -analytic -1.1995138E+3 -1.9693447E-1 6.4864744E+4 4.3526999E+2 -2.7485531E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgCa) +Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4.000H4SiO4 + log_k 4.206 + delta_h -156.001 #kJ/mol #15bla/vie + -analytic -1.1681531E+3 -1.9703009E-1 6.3091915E+4 4.2391799E+2 -2.6192696E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgK) +K0.34Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4.000H4SiO4 + log_k 2.814 + delta_h -136.199 #kJ/mol #15bla/vie + -analytic -1.1789485E+3 -1.9748246E-1 6.3047518E+4 4.2815749E+2 -2.690647E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgMg) +Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.510Mg+2 + 4.000H4SiO4 + log_k 3.692 + delta_h -157.361 #kJ/mol #15bla/vie + -analytic -1.2140639E+3 -2.0280334E-1 6.5797701E+4 4.4001162E+2 -2.7774984E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgNa) +Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.340Mg+2 + 0.340Na+ + 4.000H4SiO4 + log_k 3.394 + delta_h -145.287 #kJ/mol #15bla/vie + -analytic -1.1990748E+3 -1.9958851E-1 6.4554512E+4 4.3496584E+2 -2.7410469E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Moorhouseite +CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O + log_k -2.200 + delta_h 1.570 #kJ/mol #74nau/ryz + -analytic -1.6642975E+3 -2.3740234E-1 9.0199421E+4 6.0079534E+2 -5.0029128E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 94pan; + +MordeniteB(Ca) +Ca0.515Al1.03Si4.97O12:3.1H2O + 4.120H+ + 4.780H2O = 1.030Al+3 + 0.515Ca+2 + 4.970H4SiO4 + log_k -2.918 + delta_h -67.875 #kJ/mol #09bla + -analytic -8.7298564E+2 -1.4943245E-1 4.2359887E+4 3.1948275E+2 -1.5995946E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 95rob/hem; + +MordeniteJ +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.760H+ + 4.772H2O = 0.940Al+3 + 0.289Ca+2 + 0.362Na+ + 5.060H4SiO4 + log_k -4.181 + delta_h -41.249 #kJ/mol #92joh/tas + -analytic -7.9185479E+2 -1.432055E-1 3.5546154E+4 2.9294945E+2 -1.2210443E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 92joh/tas; S°: 92joh/tas; Cp: 92joh/tas; V°: 92joh/tas; + +Mullite +Al6Si2O13 + 18.000H+ = 6.000Al+3 + 2.000H4SiO4 + 5.000H2O + log_k 50.493 + delta_h -762.738 #kJ/mol #95rob/hem + -analytic -2.7906089E+3 -4.7256381E-1 1.7601823E+5 9.9958525E+2 -7.269678E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Muscovite(disordered) +KAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 14.000 + delta_h -276.123 #kJ/mol #95has/cyg + -analytic -1.5948808E+3 -2.7315468E-1 9.0610119E+4 5.7769416E+2 -3.8271104E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95has/cyg; S°: 76rob/hem; Cp: 76rob/hem; V°: 95rob/hem; + +Muscovite(ordered) +KAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 11.337 + delta_h -260.923 #kJ/mol #06bla/pia + -analytic -1.5948808E+3 -2.7315468E-1 8.9816169E+4 5.7769416E+2 -3.8271104E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 76rob/hem; Cp: 76rob/hem; V°: 95rob/hem; + +Na(element) +Na + 0.250O2 + 1.000H+ = 1.000Na+ + 0.500H2O + log_k 67.389 + delta_h -380.222 #kJ/mol #By convention + -analytic -1.6166581E+2 -2.1496048E-2 2.9333667E+4 5.802293E+1 -5.7739696E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Na2CO3 +Na2CO3 + 1.000H+ = 1.000HCO3- + 2.000Na+ + log_k 11.449 + delta_h -41.410 #kJ/mol #95rob/hem + -analytic -8.4894412E+2 -1.2888968E-1 4.9145083E+4 3.0909826E+2 -2.7428307E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 98cha; V°: 95rob/hem; + +Na2CO3:7H2O +Na2CO3:7H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 7.000H2O + log_k 9.865 + delta_h 27.981 #kJ/mol #Internal calculation + -analytic -9.4556051E+2 -1.1189443E-1 4.9158689E+4 3.4382997E+2 -2.3892135E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +Na2HPO4 +Na2HPO4 + 1.000H+ = 2.000Na+ + 1.000H2PO4- + log_k 9.240 + delta_h -35.180 #kJ/mol #82wag/eva + -analytic -8.4129375E+2 -1.2884853E-1 4.8346931E+4 3.0612801E+2 -2.7290688E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 67and/cou; Cp: 67and/cou; V°: 84nri; + +Na2O +Na2O + 2.000H+ = 2.000Na+ + 1.000H2O + log_k 67.457 + delta_h -351.710 #kJ/mol #95rob/hem + -analytic -2.4603552E+2 -3.0789283E-2 3.2197702E+4 9.0081382E+1 -7.3070451E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Na2SO4.FeSO4:4H2O +Na2Fe(SO4)2:4H2O = 1.000Fe+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -3.211 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +Na3PO4 +Na3PO4 + 2.000H+ = 3.000Na+ + 1.000H2PO4- + log_k 23.521 + delta_h -106.220 #kJ/mol #74nau/ryz + -analytic -1.0220022E+3 -1.5431706E-1 6.20248E+4 3.7196974E+2 -3.2813874E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 67and/cou; Cp: 67and/cou; V°: Default value; + +NaFeS2 +NaFeS2 + 0.875H+ + 0.500H2O = 1.000Fe+2 + 1.000Na+ + 1.875HS- + 0.125SO4-2 + log_k -1.228 + delta_h -1642.504 #kJ/mol #14las/pia + -analytic -1.8526615E+3 -2.9429281E-1 1.0215613E+5 6.7264478E+2 -6.0333541E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14las/pia; S°: 14las/pia; Cp: 14las/pia; V°: Default value; + +NaH2PO4 +NaH2PO4 = 1.000Na+ + 1.000H2PO4- + log_k 2.301 + delta_h -6.140 #kJ/mol #82wag/eva + -analytic -7.392466E+2 -1.1613447E-1 4.0935684E+4 2.6908589E+2 -2.3967257E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 67and/cou; Cp: 67and/cou; V°: Default value; + +Nahcolite +NaHCO3 = 1.000HCO3- + 1.000Na+ + log_k -0.413 + delta_h 18.730 #kJ/mol #82van + -analytic -7.113399E+2 -1.1020638E-1 3.8282295E+4 2.5918806E+2 -2.3075365E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 74nau/ryz; V°: 95rob/hem; + +Natrolite +Na2(Al2Si3)O10:2H2O + 8.000H+ = 2.000Al+3 + 2.000Na+ + 3.000H4SiO4 + log_k 19.310 + delta_h -222.463 #kJ/mol #83joh/flo + -analytic -1.3669751E+3 -2.2420689E-1 7.7495689E+4 4.9677472E+2 -3.2024942E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83joh/flo; S°: 83joh/flo; Cp: 83joh/flo; V°: 95rob/hem; + +Natron +Na2CO3:10H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 10.000H2O + log_k 9.494 + delta_h 50.170 #kJ/mol #Internal calculation + -analytic -7.6609055E+2 -1.0254428E-1 3.9588496E+4 2.8214483E+2 -2.2020231E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: Default value; + +Nepheline +Na(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000Na+ + 1.000H4SiO4 + log_k 14.072 + delta_h -146.839 #kJ/mol #Internal calculation + -analytic -6.5397549E+2 -1.0651874E-1 3.9974922E+4 2.3621216E+2 -1.6678377E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Nesquehonite(alpha) +MgCO3:3H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 3.000H2O + log_k 5.230 + delta_h -37.120 #kJ/mol #73rob/hem + -analytic -3.0437984E+3 -5.5905341E-1 1.4745539E+5 1.1325992E+3 -7.2359451E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73rob/hem; S°: 72rob/hem; Cp: 78hel/del; V°: 78hel/del; + +Nesquehonite(beta) +MgCO3:3H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 3.000H2O + log_k 5.234 + #delta_h 0.000 #kJ/mol + -analytic -8.9925534E+2 -1.4295598E-1 4.9951389E+4 3.2742572E+2 -2.7218608E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Newberyite +MgHPO4:3H2O + 1.000H+ = 1.000Mg+2 + 1.000H2PO4- + 3.000H2O + log_k 1.409 + #References = LogK/DGf: 01wen/mus; + #References = LogK/DGf: 01wen/mus; V°: 84nri; + +Ni(alpha) +Ni + 0.500O2 + 2.000H+ = 1.000Ni+2 + 1.000H2O + log_k 50.943 + delta_h -339.263 #kJ/mol #By convention + -analytic -4.1473001E+2 -6.4641772E-2 4.0484895E+4 1.4748648E+2 -1.4033541E+6 + #References = LogK/DGf: Internal calculation; S°: 78hel/del; Cp: 98cha; V°: 78hel/del; + +Ni(OH)2 +Ni(OH)2 + 2.000H+ = 1.000Ni+2 + 2.000H2O + log_k 11.669 + delta_h -82.100 #kJ/mol #10pal/gam + -analytic -2.8702469E+2 -4.4717475E-2 1.9465037E+4 1.0360242E+2 -8.5488125E+5 + #References = LogK/DGf: 10pal/gam; DHf/DHr: 10pal/gam; S°: Internal calculation; Cp: 10pal/gam; V°: 04roi; + +Ni11As8 +Ni11As8 + 22.000H+ + 1.000H2O = 11.000Ni+2 + 8.000AsH3 + 0.500O2 + log_k -220.274 + delta_h -6714.795 #kJ/mol #05gam/bug + -analytic -2.4255831E+3 -3.8274391E-1 6.7141507E+4 8.7082278E+2 -5.3836935E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +Ni2SiO4 +Ni2SiO4 + 4.000H+ = 2.000Ni+2 + 1.000H4SiO4 + log_k 19.539 + delta_h -184.194 #kJ/mol #05gam/bug + -analytic -6.9873606E+2 -1.1255584E-1 4.4446169E+4 2.518723E+2 -1.8206855E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +Ni3(AsO3)2 +Ni3(AsO3)2 + 4.000H+ = 2.000H2AsO3- + 3.000Ni+2 + log_k 9.884 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +Ni3(AsO4)2:8H2O +Ni3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Ni+2 + 8.000H2O + log_k 8.469 + delta_h -105.439 #kJ/mol #05gam/bug + -analytic -2.2446255E+3 -3.1866456E-1 1.2358522E+5 8.0957576E+2 -6.1910121E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +Ni3S2 +Ni3S2 + 0.500O2 + 4.000H+ = 3.000Ni+2 + 2.000HS- + 1.000H2O + log_k 25.555 + delta_h -2011.209 #kJ/mol #05gam/bug + -analytic -2.3504102E+3 -3.7511244E-1 1.4187564E+5 8.4774022E+2 -7.6205178E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +Ni5As2 +Ni5As2 + 1.000O2 + 10.000H+ = 5.000Ni+2 + 2.000AsH3 + 2.000H2O + log_k 49.270 + delta_h -2383.191 #kJ/mol #05gam/bug + -analytic -1.5496486E+3 -2.4367911E-1 1.0569359E+5 5.5318165E+2 -4.5992316E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +Ni9S8 +Ni9S8 + 0.94444O2 + 10.000H+ = 9.000Ni+2 + 7.55556HS- + 0.22222S2O3-2 + 1.22222H2O + log_k -1.648 + delta_h -7135.846 #kJ/mol #05gam/bug + -analytic -8.3823657E+3 -1.3426882E+0 4.7476695E+5 3.028456E+3 -2.7117226E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +NiAs +NiAs + 2.000H+ + 0.500H2O = 1.000Ni+2 + 1.000AsH3 + 0.250O2 + log_k -42.628 + delta_h -734.181 #kJ/mol #05gam/bug + -analytic -1.4944256E+2 -2.3326378E-2 -5.4186675E+3 5.407394E+1 -1.6526547E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiCl2 +NiCl2 = 2.000Cl- + 1.000Ni+2 + log_k 8.596 + delta_h -88.760 #kJ/mol #05gam/bug + -analytic -1.5673252E+3 -2.5504315E-1 9.0038911E+4 5.6886531E+2 -5.1247117E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiCl2:2H2O +NiCl2:2H2O = 2.000Cl- + 1.000Ni+2 + 2.000H2O + log_k 4.854 + delta_h -51.950 #kJ/mol #05gam/bug + -analytic -1.5470522E+3 -2.526637E-1 8.7238394E+4 5.6248998E+2 -5.0852286E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +NiCl2:4H2O +NiCl2:4H2O = 2.000Cl- + 1.000Ni+2 + 4.000H2O + log_k 3.752 + delta_h -22.930 #kJ/mol #05gam/bug + -analytic -1.6345803E+3 -2.4643027E-1 8.9410607E+4 5.9315464E+2 -4.960435E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +NiCl2:6H2O +NiCl2:6H2O = 2.000Cl- + 1.000Ni+2 + 6.000H2O + log_k 2.973 + delta_h -3.940 #kJ/mol #05gam/bug + -analytic -1.6430787E+3 -2.4019684E-1 8.8524833E+4 5.9615668E+2 -4.8356414E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +NiCO3 +NiCO3 + 1.000H+ = 1.000HCO3- + 1.000Ni+2 + log_k -0.736 + delta_h -36.110 #kJ/mol #05gam/bug + -analytic -9.0950143E+2 -1.4698566E-1 5.0789886E+4 3.2922265E+2 -2.8802076E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiF2 +NiF2 = 2.000F- + 1.000Ni+2 + log_k -0.251 + delta_h -72.900 #kJ/mol #05gam/bug + -analytic -1.6994674E+3 -2.7223057E-1 9.5943543E+4 6.1436795E+2 -5.4783313E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiFe2O4 +NiFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Ni+2 + 4.000H2O + log_k 10.775 + delta_h -32.557 #kJ/mol #95rob/hem + -analytic -1.2929494E+3 -2.0482446E-1 7.7838533E+4 4.6240384E+2 -3.5972475E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 04roi; + +NiS(alpha) +NiS + 1.000H+ = 1.000Ni+2 + 1.000HS- + log_k -9.577 + delta_h -856.473 #kJ/mol #05gam/bug + -analytic -9.6861471E+2 -1.5550177E-1 5.1788758E+4 3.502687E+2 -3.1127422E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiS2 +NiS2 + 0.750H2O = 1.000Ni+2 + 1.500HS- + 0.250S2O3-2 + log_k -25.240 + delta_h -1421.882 #kJ/mol #05gam/bug + -analytic -1.6261379E+3 -2.6362351E-1 8.3925229E+4 5.8937261E+2 -5.3650359E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +NiSO4 +NiSO4 = 1.000Ni+2 + 1.000SO4-2 + log_k 4.675 + delta_h -95.560 #kJ/mol #05gam/bug + -analytic -1.6659996E+3 -2.682593E-1 9.6195258E+4 6.0221288E+2 -5.5221017E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiSO4:6H2O +NiSO4:6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O + log_k -2.324 + #delta_h 0.000 #kJ/mol #05gam/bug + -analytic -1.5559677E+3 -2.3857695E-1 8.565653E+4 5.6347689E+2 -5.0495434E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiSO4:7H2O +NiSO4:7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O + log_k -2.340 + delta_h 7.680 #kJ/mol #05gam/bug + -analytic -1.5364265E+3 -2.3369079E-1 8.4172504E+4 5.5657337E+2 -4.9566292E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +Nontronite(Ca) +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 0.170Ca+2 + 1.670Fe+3 + 3.660H4SiO4 + log_k -2.823 + delta_h 19.205 #kJ/mol #15bla/vie + -analytic -1.3317176E+3 -2.2163408E-1 7.0818391E+4 4.8167577E+2 -3.0603286E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(K) +K0.34Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.340K+ + 3.660H4SiO4 + log_k -3.993 + delta_h 37.737 #kJ/mol #15bla/vie + -analytic -1.3151921E+3 -2.1853713E-1 6.9217702E+4 4.7618789E+2 -3.0309959E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(Mg) +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.170Mg+2 + 3.660H4SiO4 + log_k -3.369 + delta_h 18.025 #kJ/mol #15bla/vie + -analytic -1.3483125E+3 -2.2359928E-1 7.177371E+4 4.8733175E+2 -3.1105062E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(Na) +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.340Na+ + 3.660H4SiO4 + log_k -3.494 + delta_h 29.119 #kJ/mol #15bla/vie + -analytic -1.3348437E+3 -2.2058158E-1 7.0671984E+4 4.828274E+2 -3.0796478E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(Nau2) +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 + 8.168H+ + 1.832H2O = 0.818Al+3 + 0.247Ca+2 + 1.688Fe+3 + 0.020K+ + 0.068Mg+2 + 3.458H4SiO4 + log_k 1.333 + delta_h -20.610 #kJ/mol #13gai/bla + -analytic -1.4070522E+3 -2.4147754E-1 7.5390615E+4 5.1030382E+2 -3.1284309E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 09gai; V°: 13gai/bla; + +Okenite +CaSi2O4(OH)2:H2O + 2.000H+ + 1.000H2O = 1.000Ca+2 + 2.000H4SiO4 + log_k 9.180 + delta_h -43.858 #kJ/mol #10abla/bou + -analytic -3.6163465E+2 -5.9241274E-2 1.8698583E+4 1.3453134E+2 -6.3352334E+5 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 92wol; + +Olivenite +Cu2AsO4(OH) + 3.000H+ = 1.000H2AsO4- + 2.000Cu+2 + 1.000H2O + log_k 2.390 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Orpiment +As2S3 + 6.000H2O = 2.000H2AsO3- + 3.000HS- + 5.000H+ + log_k -65.102 + delta_h -2660.246 #kJ/mol #Internal calculation + -analytic -2.6864123E+3 -4.4185309E-1 1.2663353E+5 9.7924806E+2 -8.424208E+6 + #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Otavite +CdCO3 + 1.000H+ = 1.000HCO3- + 1.000Cd+2 + log_k -1.773 + delta_h -13.219 #kJ/mol #Internal calculation + -analytic -8.8925809E+2 -1.4348726E-1 4.8437856E+4 3.2294406E+2 -2.7823266E+6 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 96arc; Cp: 96arc; V°: 95rob/hem; + +P(element) +P + 1.500H2O = 1.000PH3 + 0.750O2 + log_k -68.934 + delta_h -858.688 #kJ/mol #89cox/wag + -analytic 2.9803538E+2 4.5927419E-2 -4.0364308E+4 -1.0553155E+2 1.4090701E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Paragonite +NaAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000Na+ + 3.000H4SiO4 + log_k 16.788 + delta_h -301.623 #kJ/mol #96rou/hov + -analytic -1.7189083E+3 -2.8796471E-1 9.88627E+4 6.2129445E+2 -4.2123891E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96rou/hov; S°: 84rob/hem; Cp: 84rob/hem; V°: 78hel/del; + +Pargasite +Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22.000H+ = 3.000Al+3 + 2.000Ca+2 + 4.000Mg+2 + 1.000Na+ + 6.000H4SiO4 + log_k 104.525 + delta_h -954.614 #kJ/mol #Internal calculation + -analytic -3.7898861E+3 -6.1724725E-1 2.3589446E+5 1.3713915E+3 -9.4377388E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Pb(element) +Pb + 0.500O2 + 2.000H+ = 1.000Pb+2 + 1.000H2O + log_k 47.241 + delta_h -278.843 #kJ/mol #By convention + -analytic -3.4851073E+2 -5.4260243E-2 3.4467602E+4 1.2550095E+2 -1.2640441E+6 + #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Pb(H2PO4)2 +Pb(H2PO4)2 = 2.000H2PO4- + 1.000Pb+2 + log_k -9.840 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: Default value; + +Pb(OH)2 +Pb(OH)2 + 2.000H+ = 1.000Pb+2 + 2.000H2O + log_k 13.512 + delta_h -56.140 #kJ/mol #52lat + -analytic -3.1323007E+2 -4.1680642E-2 1.987237E+4 1.1410949E+2 -8.7469124E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 52lat; S°: 52lat; V°: Default value; + +Pb2SiO4 +Pb2SiO4 + 4.000H+ = 2.000Pb+2 + 1.000H4SiO4 + log_k 15.890 + delta_h -81.473 #kJ/mol #98cha + -analytic -6.1988421E+2 -9.8786517E-2 3.6726559E+4 2.2708664E+2 -1.7659193E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Pb3(PO4)2 +Pb3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Pb+2 + log_k -5.480 + delta_h -2.292 #kJ/mol #Internal calculation + -analytic -2.0146304E+3 -3.2440995E-1 1.1078819E+5 7.3123239E+2 -6.6758142E+6 + #References = LogK/DGf: 74nri; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz, 68,69,71,76wag/eva, 71par/wag, 60kel; V°: 82wag/eva,60kel; + +Pb4O(PO4)2 +Pb4O(PO4)2 + 6.000H+ = 2.000H2PO4- + 4.000Pb+2 + 1.000H2O + log_k 4.487 + #References = LogK/DGf: 78ric/nri; + #References = LogK/DGf: 78ric/nri; V°: Default value; + +PbHPO4 +PbHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Pb+2 + log_k -4.225 + delta_h 16.293 #kJ/mol #Internal calculation + -analytic -9.3895881E+2 -1.4495725E-1 5.0201844E+4 3.4060483E+2 -2.9538797E+6 + #References = LogK/DGf: 74nri; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value; + +Pd(element) +Pd + 0.500O2 + 2.000H+ = 1.000Pd+2 + 1.000H2O + log_k 12.061 + delta_h -101.834 #kJ/mol #By convention + -analytic -4.0254437E+2 -6.3293533E-2 2.7215174E+4 1.4428338E+2 -1.3176827E+6 + #References = LogK/DGf: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pd(OH)2(s) +Pd(OH)2 + 2.000H+ = 1.000Pd+2 + 2.000H2O + log_k -0.619 + delta_h -8.148 #kJ/mol #Internal calculation + -analytic -2.9836756E+2 -4.5415203E-2 1.5670217E+4 1.0813703E+2 -7.8648826E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pd4S(s) +Pd4S + 1.500O2 + 7.000H+ = 4.000Pd+2 + 1.000HS- + 3.000H2O + log_k -8.841 + delta_h -943.649 #kJ/mol #Internal calculation + -analytic -2.1800032E+3 -3.4582882E-1 1.2200829E+5 7.8564141E+2 -7.0194654E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +PdO(s) +PdO + 2.000H+ = 1.000Pd+2 + 1.000H2O + log_k 0.108 + delta_h -22.551 #kJ/mol #Internal calculation + -analytic -3.1519711E+2 -4.9219882E-2 1.7411899E+4 1.1373825E+2 -8.7627206E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +PdS2 +PdS2 + 0.750H2O = 1.000Pd+2 + 1.500HS- + 0.250S2O3-2 + log_k -55.401 + delta_h -1234.203 #kJ/mol #Internal calculation + -analytic -1.6072739E+3 -2.6032605E-1 7.2743482E+4 5.8368459E+2 -5.2254574E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pentahydrite +MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O + log_k -1.282 + delta_h -14.187 #kJ/mol #Internal calculation + -analytic -1.7010546E+3 -2.4539809E-1 9.3233829E+4 6.1371887E+2 -5.1892999E+6 + #References = LogK/DGf: 80har/wea; DHf/DHr: Internal calculation; S°: 99yun/glu; V°: 63wyc; + +Periclase +MgO + 2.000H+ = 1.000Mg+2 + 1.000H2O + log_k 21.584 + delta_h -151.230 #kJ/mol #89cox/wag + -analytic -3.4024528E+2 -5.1189336E-2 2.5596794E+4 1.2206444E+2 -9.6015047E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Philipsbornite +PbAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Pb+2 + 6.000H2O + log_k 8.935 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Phillipsite(Ca) +Ca0.5AlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 0.500Ca+2 + 3.000H4SiO4 + log_k 2.320 + delta_h -83.633 #kJ/mol #Internal calculation + -analytic -7.1271357E+2 -1.1918398E-1 3.7005583E+4 2.5968106E+2 -1.4323028E+6 + #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Phillipsite(K) +KAlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 0.040 + delta_h -46.436 #kJ/mol #Internal calculation + -analytic -6.6986016E+2 -1.115838E-1 3.3550705E+4 2.4501332E+2 -1.3893971E+6 + #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Phillipsite(Na) +NaAlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 1.000Na+ + 3.000H4SiO4 + log_k 1.450 + delta_h -64.833 #kJ/mol #Internal calculation + -analytic -7.3533029E+2 -1.1744576E-1 3.7864057E+4 2.6754934E+2 -1.5319008E+6 + #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Phlogopite +KMg3(AlSi3)O10(OH)2 + 10.000H+ = 1.000Al+3 + 1.000K+ + 3.000Mg+2 + 3.000H4SiO4 + log_k 41.082 + delta_h -360.123 #kJ/mol #92cir/nav + -analytic -1.737548E+3 -2.7905657E-1 1.0458653E+5 6.3029339E+2 -4.317962E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 92cir/nav; S°: 84rob/hem; Cp: 84rob/hem; V°: 78hel/del; + +Phlogopite(Na) +NaMg3AlSi3O10(OH)2 + 10.000H+ = 1.000Al+3 + 3.000Mg+2 + 1.000Na+ + 3.000H4SiO4 + log_k 44.180 + delta_h -391.183 #kJ/mol #98hol/pow + -analytic -1.7916703E+3 -2.8509243E-1 1.0894649E+5 6.4882848E+2 -4.448331E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Phosgenite +Pb2(CO3)Cl2 + 1.000H+ = 1.000HCO3- + 2.000Cl- + 2.000Pb+2 + log_k -9.573 + delta_h 49.187 #kJ/mol #Internal calculation + -analytic -2.4536545E+3 -3.8655339E-1 1.3191468E+5 8.9165001E+2 -7.950751E+6 + #References = LogK/DGf: 78ric/nri; DHf/DHr: Internal calculation; S°: 78ric/nri; V°: 90rob/cam; + +Picromerite +K2Mg(SO4)2:6H2O = 2.000K+ + 1.000Mg+2 + 2.000SO4-2 + 6.000H2O + log_k -4.332 + delta_h 33.490 #kJ/mol #74nau/ryz + -analytic -3.2232732E+3 -4.7661095E-1 1.7543746E+5 1.1668677E+3 -1.0197446E+7 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc; + +Pirssonite +Na2Ca(CO3)2:2H2O + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 2.000Na+ + 2.000H2O + log_k 11.743 + delta_h -19.823 #kJ/mol #Internal calculation + -analytic -1.7610201E+3 -2.5863522E-1 9.6514317E+4 6.4080213E+2 -5.28544E+6 + #References = LogK/DGf: 99kon/kon; DHf/DHr: Internal calculation; S°: 99kon/kon; V°: 63wyc; + +Plattnerite +PbO2 + 2.000H+ = 1.000Pb+2 + 0.500O2 + 1.000H2O + log_k 6.559 + delta_h -16.236 #kJ/mol #98cha + -analytic -1.6824063E+2 -2.5792997E-2 9.0502903E+3 6.306036E+1 -3.4699132E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 82pan; + +Plumbogummite +PbAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2PO4- + 1.000Pb+2 + 6.000H2O + log_k 9.643 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: 63wyc; + +Plumbonacrite +Pb10O(OH)6(CO3)6 + 14.000H+ = 6.000HCO3- + 10.000Pb+2 + 7.000H2O + log_k 19.869 + #References = LogK/DGf: 84tay/lop; + #References = LogK/DGf: 84tay/lop; V°: 90rob/cam; + +Polyhalite +K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 2.000K+ + 1.000Mg+2 + 4.000SO4-2 + 2.000H2O + log_k -13.741 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Portlandite +Ca(OH)2 + 2.000H+ = 1.000Ca+2 + 2.000H2O + log_k 22.809 + delta_h -130.107 #kJ/mol #Internal calculation + -analytic -2.0860029E+2 -3.3878824E-2 1.7101262E+4 7.6713764E+1 -5.0406986E+5 + #References = LogK/DGf: 10abla/bou; DHf/DHr: Internal calculation; S°: 98cha; Cp: 99aki/zot; V°: 95rob/hem; + +Prehnite +Ca2Al2Si3O10(OH)2 + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 3.000H4SiO4 + log_k 32.580 + delta_h -346.617 #kJ/mol #98cha/kru + -analytic -1.544913E+3 -2.6559065E-1 9.1401453E+4 5.6198408E+2 -3.5980949E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha/kru; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Pseudomalachite +Cu5(PO4)2(OH)4 + 8.000H+ = 5.000Cu+2 + 2.000H2PO4- + 4.000H2O + log_k 22.032 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Pt(element) +Pt + 0.500O2 + 2.000H+ = 1.000Pt+2 + 1.000H2O + log_k -2.159 + delta_h -24.919 #kJ/mol #By convention + -analytic -4.0433584E+2 -6.3684693E-2 2.3285215E+4 1.4468282E+2 -1.3282862E+6 + #References = S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +PtS2 +PtS2 + 0.750H2O = 1.000Pt+2 + 1.500HS- + 0.250S2O3-2 + log_k -74.386 + delta_h -1125.026 #kJ/mol #Internal calculation + -analytic -1.6095798E+3 -2.6094168E-1 6.7194472E+4 5.8460093E+2 -5.238904E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pyrite +FeS2 + 0.750H2O = 1.000Fe+2 + 1.500HS- + 0.250S2O3-2 + log_k -23.590 + delta_h -1409.332 #kJ/mol #05wal/pel + -analytic -1.6076974E+3 -2.6014632E-1 8.2137475E+4 5.8407864E+2 -5.2522406E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 95rob/hem; Cp: 05wal/pel; V°: 78hel/del; + +Pyromorphite +Pb5(PO4)3OH + 7.000H+ = 3.000H2PO4- + 5.000Pb+2 + 1.000H2O + log_k -18.120 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 90rob/cam; + +Pyromorphite(Br) +Pb5(PO4)3Br + 6.000H+ = 1.000Br- + 3.000H2PO4- + 5.000Pb+2 + log_k -19.420 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 90rob/cam; + +Pyromorphite(Cl) +Pb5(PO4)3Cl + 6.000H+ = 1.000Cl- + 3.000H2PO4- + 5.000Pb+2 + log_k -25.720 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 63wyc; + +Pyromorphite(F) +Pb5(PO4)3F + 6.000H+ = 1.000F- + 3.000H2PO4- + 5.000Pb+2 + log_k -12.920 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 90rob/cam; + +Pyrope(alpha) +Mg3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Mg+2 + 3.000H4SiO4 + log_k 58.914 + delta_h -576.383 #kJ/mol #95rob/hem + -analytic -2.1679284E+3 -3.5264264E-1 1.3716134E+5 7.8170939E+2 -5.5422373E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,78rob/hem; Cp: 78hel/del,78rob/hem; V°: 78hel/del,78rob/hem; + +Pyrophyllite +Al2Si4O10(OH)2 + 6.000H+ + 4.000H2O = 2.000Al+3 + 4.000H4SiO4 + log_k -0.453 + delta_h -138.257 #kJ/mol #95rob/hem + -analytic -1.1628481E+3 -2.049586E-1 6.032886E+4 4.2383278E+2 -2.4523429E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 76rob/hem; Cp: 76rob/hem; V°: 95rob/hem; + +Pyroxene(CaAl) +CaAl(AlSi)O6 + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 1.000H4SiO4 + 2.000H2O + log_k 36.226 + delta_h -373.125 #kJ/mol #Internal calculation + -analytic -1.1777159E+3 -2.0014945E-1 7.6772081E+4 4.2429487E+2 -3.0017509E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Pyrrhotite +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -3.679 + delta_h -878.782 #kJ/mol #05wal/pel + -analytic -1.1321875E+3 -1.8235847E-1 6.1305101E+4 4.1103816E+2 -3.5403698E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 78hel/del; + +Quartz(alpha) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.737 + delta_h 21.166 #kJ/mol #82ric/bot + -analytic -7.5895338E+1 -1.5422139E-2 1.5615589E+3 2.9087273E+1 -4.0514987E+4 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82ric/bot; S°: 82ric/bot; Cp: 82ric/bot; V°: 95rob/hem; + +Quartz(beta) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.505 + #delta_h 0.000 #kJ/mol + -analytic -6.8943854E+1 -1.453455E-2 1.2544854E+3 2.6568692E+1 -1.5788328E+4 + #References = LogK/DGf: Internal calculation; Cp: 89cox/wag; V°: Default value; + +Realgar +AsS + 0.250O2 + 2.500H2O = 1.000H2AsO3- + 1.000HS- + 2.000H+ + log_k -7.796 + delta_h -1038.630 #kJ/mol #Internal calculation + -analytic -1.0561353E+3 -1.7430394E-1 5.555984E+4 3.8460823E+2 -3.3538562E+6 + #References = LogK/DGf: 11bla/las; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Rh(element) +Rh + 0.500O2 + 2.000H+ = 1.000Rh+2 + 1.000H2O + log_k 22.693 + delta_h -169.367 #kJ/mol #98sas/sho + -analytic -4.00915E+2 -6.26122E-2 3.0841492E+4 1.4305812E+2 -1.3471779E+6 + #References = LogK/DGf: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Rh2O(s) +Rh2O + 0.6666675O2 + 4.66667H+ = 1.33333Rh+2 + 0.66667Rh+3 + 2.333335H2O + log_k 32.167 + delta_h -249.665 #kJ/mol #Internal calculation + -analytic -8.796417E+2 -1.3844947E-1 6.2594662E+4 3.1309903E+2 -2.808935E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: Default value; + +Rh2O3(s) +Rh2O3 + 6.000H+ = 2.000Rh+3 + 3.000H2O + log_k 12.338 + delta_h -71.137 #kJ/mol #Internal calculation + -analytic -9.8681214E+2 -1.5763916E-1 6.2099093E+4 3.5176997E+2 -2.8946162E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Rhodochrosite +MnCO3 + 1.000H+ = 1.000HCO3- + 1.000Mn+2 + log_k 0.230 + delta_h -22.001 #kJ/mol #Internal calculation + -analytic -8.9448498E+2 -1.447547E-1 4.9048099E+4 3.251749E+2 -2.7786486E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Riebeckite +Na2(Fe3Fe2)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 3.000Fe+2 + 2.000Na+ + 8.000H4SiO4 + 2.000Fe+3 + log_k 9.166 + delta_h -18.281 #kJ/mol #98hol/pow + -analytic -2.6589261E+3 -4.3918913E-1 1.3789391E+5 9.7129313E+2 -5.9436999E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 95rob/hem; V°: 78hel/del; + +Rockbridgite(Zn) +ZnFe4(PO4)3(OH)5 + 11.000H+ = 4.000Fe+3 + 3.000H2PO4- + 1.000Zn+2 + 5.000H2O + log_k 1.839 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: Default value; + +Romarchite +SnO + 2.000H+ = 1.000Sn+2 + 1.000H2O + log_k 2.227 + delta_h -13.896 #kJ/mol #89cox/wag + -analytic -2.8999155E+2 -4.4343041E-2 1.6701032E+4 1.0507711E+2 -9.4067746E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Romerite +Fe3(SO4)4:14H2O = 2.000Fe+3 + 4.000SO4-2 + 1.000Fe+2 + 14.000H2O + log_k -11.647 + delta_h 100.783 #kJ/mol #02hem/sea + -analytic -6.7194301E+3 -1.0032128E+0 3.7007859E+5 2.4250113E+3 -2.0880272E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Rozenite +FeSO4:4H2O = 1.000Fe+2 + 1.000SO4-2 + 4.000H2O + log_k -1.701 + delta_h -14.960 #kJ/mol #02cho/sea + -analytic -1.6785167E+3 -2.4719535E-1 9.2179494E+4 6.0611872E+2 -5.1963711E+6 + #References = LogK/DGf: 02cho/sea; DHf/DHr: 02cho/sea; S°: Internal calculation; V°: 90rob/cam; + +Ru(element) +Ru + 0.500O2 + 2.000H+ = 1.000Ru+2 + 1.000H2O + log_k 16.680 + delta_h -157.113 #kJ/mol #Internal calculation + -analytic -4.0063587E+2 -6.2340836E-2 2.8922728E+4 1.4307729E+2 -1.3458802E+6 + #References = DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +RuO2(s) +RuO2 + 3.000H+ = 1.000Ru+3 + 0.250O2 + 1.500H2O + log_k -13.123 + delta_h 137.924 #kJ/mol #Internal calculation + -analytic -4.0222737E+2 -6.5437289E-2 1.886713E+4 1.4401895E+2 -9.8061537E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Rutile +TiO2 + 2.000H2O = 1.000Ti(OH)4 + log_k -8.858 + delta_h 0.300 #kJ/mol #89cox/wag + -analytic -5.1540942E+2 -3.9727872E-2 2.5679554E+4 1.7881056E+2 -9.0572332E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +S(alpha) +S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+ + log_k -45.139 + delta_h -605.310 #kJ/mol #By convention + -analytic -5.602288E+2 -9.1663496E-2 1.6254771E+4 2.0503514E+2 -1.7286101E+6 + #References = S°: 89cox/wag; Cp: 11par/cor; V°: 11par/cor; + +S(beta) +S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+ + log_k -45.127 + #delta_h 0.000 #kJ/mol + -analytic -5.5963535E+2 -9.1584791E-2 1.6243004E+4 2.0480187E+2 -1.727504E+6 + #References = LogK/DGf: Internal calculation; Cp: 11par/cor; V°: Default value; + +S(gamma) +S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+ + log_k -45.088 + #delta_h 0.000 #kJ/mol + -analytic -5.4308374E+2 -9.0096285E-2 1.5209283E+4 1.9901195E+2 -1.6530806E+6 + #References = LogK/DGf: Internal calculation; Cp: 11par/cor; V°: Default value; + +Sanidine +K(AlSi3)O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 0.609 + delta_h -65.203 #kJ/mol #95rob/hem + -analytic -7.3894518E+2 -1.2927442E-1 3.7405984E+4 2.7081817E+2 -1.5543047E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 06bla/pia; V°: 78hel/del; + +Saponite(Ca) +Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 3.000Mg+2 + 3.660H4SiO4 + log_k 29.339 + delta_h -271.306 #kJ/mol #15bla/vie + -analytic -1.4679336E+3 -2.3033044E-1 8.6526936E+4 5.3180788E+2 -3.5727334E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeCa) +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 1.000Fe+2 + 2.000Mg+2 + 3.660H4SiO4 + log_k 26.553 + delta_h -259.176 #kJ/mol #15bla/vie + -analytic -1.4361908E+3 -2.2719356E-1 8.4109896E+4 5.2035792E+2 -3.4860626E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeK) +K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 0.340K+ + 2.000Mg+2 + 3.660H4SiO4 + log_k 25.382 + delta_h -240.633 #kJ/mol #15bla/vie + -analytic -1.4165116E+3 -2.2368667E-1 8.2321435E+4 5.1374712E+2 -3.445111E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeMg) +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 2.170Mg+2 + 3.660H4SiO4 + log_k 26.005 + delta_h -260.346 #kJ/mol #15bla/vie + -analytic -1.451627E+3 -2.2900755E-1 8.4995879E+4 5.2560124E+2 -3.5319625E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeNa) +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 2.000Mg+2 + 0.340Na+ + 3.660H4SiO4 + log_k 25.707 + delta_h -248.261 #kJ/mol #15bla/vie + -analytic -1.4366339E+3 -2.2579273E-1 8.3752012E+4 5.2055425E+2 -3.4955109E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(K) +K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 0.330K+ + 3.000Mg+2 + 3.670H4SiO4 + log_k 27.414 + delta_h -248.047 #kJ/mol #15bla/vie + -analytic -1.4433778E+3 -2.2608265E-1 8.4228204E+4 5.2345354E+2 -3.5162809E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(Mg) +Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 3.170Mg+2 + 3.660H4SiO4 + log_k 28.794 + delta_h -272.486 #kJ/mol #15bla/vie + -analytic -1.4833657E+3 -2.3214443E-1 8.7413286E+4 5.3705E+2 -3.6186332E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(Na) +Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 3.000Mg+2 + 0.330Na+ + 3.670H4SiO4 + log_k 27.955 + delta_h -256.783 #kJ/mol #15bla/vie + -analytic -1.4629424E+3 -2.2812926E-1 8.5687579E+4 5.3006983E+2 -3.5652414E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(SapCa) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724H+ + 2.276H2O = 0.397Al+3 + 0.038Ca+2 + 0.034Fe+3 + 0.021K+ + 2.949Mg+2 + 0.394Na+ + 3.569H4SiO4 + 0.021Fe+2 + log_k 31.457 + delta_h -282.138 #kJ/mol #13gai/bla + -analytic -1.4992947E+3 -2.4230547E-1 8.7573079E+4 5.4512257E+2 -3.5199312E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 09gai; V°: 13gai/bla; + +Sb(element) +Sb + 0.750O2 + 1.500H2O = 1.000Sb(OH)3 + log_k 52.747 + delta_h -316.199 #kJ/mol #Internal calculation + -analytic -7.3243948E+1 -1.7339271E-2 1.9544135E+4 2.7218361E+1 -1.5472902E+5 + #References = DHf/DHr: Internal calculation; S°: 94aki/zot; Cp: 94aki/zot; V°: 94aki/zot; + +Scholzite +CaZn2(PO4)2:2H2O + 4.000H+ = 1.000Ca+2 + 2.000H2PO4- + 2.000Zn+2 + 2.000H2O + log_k 7.440 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Schultenite +PbHAsO4 + 1.000H+ = 1.000H2AsO4- + 1.000Pb+2 + log_k -5.410 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Schwertmannite +Fe8O8(OH)6SO4:8H2O + 22.000H+ = 8.000Fe+3 + 1.000SO4-2 + 22.000H2O + log_k 8.953 + #References = LogK/DGf: 04maj/nav; + #References = LogK/DGf: 04maj/nav; V°: 90rob/cam; + +Scolecite +CaAl2Si3O10:3H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 3.000H4SiO4 + 1.000H2O + log_k 16.630 + delta_h -240.213 #kJ/mol #83joh/flo + -analytic -1.3509071E+3 -2.3333788E-1 7.5509884E+4 4.9198629E+2 -2.9817448E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83joh/flo; S°: 83joh/flo; Cp: 83joh/flo; V°: 95rob/hem; + +Scorodite +FeAsO4:2H2O + 2.000H+ = 1.000H2AsO4- + 1.000Fe+3 + 2.000H2O + log_k -7.371 + delta_h 77.472 #kJ/mol #11maj/dra + -analytic -9.9439678E+2 -1.59003E-1 5.357269E+4 3.5903799E+2 -2.9927664E+6 + #References = LogK/DGf: 06lan/mah; DHf/DHr: 11maj/dra; S°: Internal calculation; Cp: 90pap/ber; V°: 00bla/bid; + +Scorodite(am) +FeAsO4:2H2O + 2.000H+ = 1.000H2AsO4- + 1.000Fe+3 + 2.000H2O + log_k -4.541 + #References = LogK/DGf: 06lan/mah; + #References = LogK/DGf: 06lan/mah; V°: 00bla/bid; + +Sellaite +MgF2 = 2.000F- + 1.000Mg+2 + log_k -9.220 + delta_h -13.500 #kJ/mol #89cox/wag + -analytic -1.7205813E+3 -2.7422602E-1 9.3941364E+4 6.2239264E+2 -5.5140069E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Senarmontite +Sb2O3 + 3.000H2O = 2.000Sb(OH)3 + log_k -9.831 + delta_h 67.343 #kJ/mol #Internal calculation + -analytic 1.180315E+2 7.2977432E-3 -1.4458072E+4 -3.7531885E+1 1.0066432E+6 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +Sepiolite +Mg4Si6O15(OH)2:6H2O + 8.000H+ + 1.000H2O = 4.000Mg+2 + 6.000H4SiO4 + log_k 31.420 + delta_h -239.969 #kJ/mol #Internal calculation + -analytic -1.6080804E+3 -2.5767279E-1 8.7642508E+4 5.8951884E+2 -3.231673E+6 + #References = LogK/DGf: 88sto; DHf/DHr: Internal calculation; S°: 88sto; Cp: 88sto; V°: 88sto; + +Siderite +FeCO3 + 1.000H+ = 1.000HCO3- + 1.000Fe+2 + log_k -0.273 + delta_h -27.862 #kJ/mol #Internal calculation + -analytic -9.0291123E+2 -1.4586221E-1 4.9931005E+4 3.2756219E+2 -2.8333834E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 04chi; V°: 78hel/del,85hel; + +Siderophyllite +KFe2Al3Si2O10(OH)2 + 14.000H+ = 3.000Al+3 + 2.000Fe+2 + 1.000K+ + 2.000H4SiO4 + 4.000H2O + log_k 40.554 + delta_h -484.778 #kJ/mol #90hol/pow + -analytic -2.2116482E+3 -3.6267321E-1 1.3526136E+5 7.9696059E+2 -5.8103141E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hol/pow; S°: 90hol/pow; Cp: 90hol/pow; V°: 90hol/pow; + +Siderotil +FeSO4:5H2O = 1.000Fe+2 + 1.000SO4-2 + 5.000H2O + log_k -2.241 + delta_h -4.190 #kJ/mol #02hem/sea + -analytic -1.673414E+3 -2.4257184E-1 9.1189385E+4 6.0422151E+2 -5.1079866E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Sillimanite +Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O + log_k 16.563 + delta_h -250.179 #kJ/mol #Internal calculation + -analytic -9.4796973E+2 -1.6189265E-1 5.8886872E+4 3.4042178E+2 -2.4052505E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Smectite(MX80) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048H+ + 2.952H2O = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + log_k 5.261 + delta_h -166.924 #kJ/mol #12gai/bla + -analytic -1.331561E+3 -2.2877809E-1 7.1937629E+4 4.8387027E+2 -2.9826428E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Smectite(MX80:3.989H2O) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 1.037H2O + log_k 4.233 + delta_h -154.300 #kJ/mol #17gai/vie + -analytic -1.1999669E+3 -2.0062374E-1 6.5971455E+4 4.3404757E+2 -2.780222E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 17gai/vie; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Smectite(MX80:5.189H2O) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 2.237H2O + log_k 4.637 + delta_h -150.456 #kJ/mol #17gai/vie + -analytic -1.1600134E+3 -1.9437034E-1 6.3696005E+4 4.1985759E+2 -2.6619985E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 17gai/vie; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Smithsonite +ZnCO3 + 1.000H+ = 1.000HCO3- + 1.000Zn+2 + log_k 0.447 + delta_h -30.470 #kJ/mol #Internal calculation + -analytic -9.3357478E+2 -1.495946E-1 5.1744281E+4 3.3862817E+2 -2.9193866E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Sn(alpha) +Sn + 0.500O2 + 2.000H+ = 1.000Sn+2 + 1.000H2O + log_k 47.809 + delta_h -288.539 #kJ/mol #By convention + -analytic -3.6836533E+2 -5.7511144E-2 3.6049952E+4 1.3232735E+2 -1.3357743E+6 + #References = LogK/DGf: Internal calculation; S°: 85jac/hel; Cp: 85jac/hel; V°: 85jac/hel; + +Sn(beta) +Sn + 0.500O2 + 2.000H+ = 1.000Sn+2 + 1.000H2O + log_k 48.307 + #delta_h 0.000 #kJ/mol + -analytic -3.6524038E+2 -5.6822726E-2 3.6274824E+4 1.3087808E+2 -1.3357743E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Spencerite +Zn4(PO4)2(OH)2:3H2O + 6.000H+ = 2.000H2PO4- + 4.000Zn+2 + 5.000H2O + log_k 16.829 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Spessartine(alpha) +Mn3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Mn+2 + 3.000H4SiO4 + log_k 49.871 + delta_h -478.069 #kJ/mol #98hol/pow + -analytic -2.0606927E+3 -3.4119401E-1 1.2616001E+5 7.4665482E+2 -5.1914285E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Sphaerocobaltite +CoCO3 + 1.000H+ = 1.000HCO3- + 1.000Co+2 + log_k -0.873 + delta_h -24.122 #kJ/mol #Internal calculation + -analytic -9.0849323E+2 -1.4524623E-1 5.0273155E+4 3.2921944E+2 -2.8733576E+6 + #References = LogK/DGf: 99gra; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 90rob/cam; + +Sphalerite +ZnS + 1.000H+ = 1.000HS- + 1.000Zn+2 + log_k -11.488 + delta_h -833.392 #kJ/mol #Internal calculation + -analytic -9.7146192E+2 -1.5443722E-1 5.0803214E+4 3.518045E+2 -3.1017775E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Spinel +MgAl2O4 + 8.000H+ = 2.000Al+3 + 1.000Mg+2 + 4.000H2O + log_k 37.851 + delta_h -399.057 #kJ/mol #Internal calculation + -analytic -1.1927622E+3 -1.9510765E-1 8.055579E+4 4.2645175E+2 -3.2559531E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Spingcreekite +BaV3(PO4)2(OH)5:H2O + 9.000H+ = 1.000Ba+2 + 2.000H2PO4- + 3.000V+3 + 6.000H2O + log_k 7.600 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Sr(element) +Sr + 0.500O2 + 2.000H+ = 1.000Sr+2 + 1.000H2O + log_k 141.779 + delta_h -830.663 #kJ/mol #By convention + -analytic -3.5819719E+2 -5.4886853E-2 6.3679171E+4 1.2816679E+2 -1.2783043E+6 + #References = S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Sr(OH)2 +Sr(OH)2 + 2.000H+ = 1.000Sr+2 + 2.000H2O + log_k 27.513 + delta_h -153.670 #kJ/mol #98cha + -analytic -2.6896563E+2 -3.8367288E-2 2.2533353E+4 9.7483067E+1 -7.8892335E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Sr(OH)2:8H2O +Sr(OH)2:8H2O + 2.000H+ = 1.000Sr+2 + 10.000H2O + log_k 24.317 + delta_h -57.000 #kJ/mol #82wag/eva + -analytic -3.4955952E+2 -1.7322262E-2 2.0315171E+4 1.2726848E+2 -3.5681706E+5 + #References = LogK/DGf: 98fel/dix; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +Sr2SiO4 +Sr2SiO4 + 4.000H+ = 1.000H4SiO4 + 2.000Sr+2 + log_k 43.248 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +Sr3(AsO4)2 +Sr3(AsO4)2 + 4.000H+ = 2.000H2AsO4- + 3.000Sr+2 + log_k 20.630 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +Sr3(PO4)2 +Sr3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Sr+2 + log_k 10.530 + delta_h -147.900 #kJ/mol #06bla/ign + -analytic -2.2048079E+3 -3.3955459E-1 1.2658484E+5 7.9576955E+2 -6.8511451E+6 + #References = LogK/DGf: 06bla/ign; DHf/DHr: 06bla/ign; S°: Internal calculation; V°: Default value; + +Sr5(PO4)3(OH) +Sr5(PO4)3(OH) + 7.000H+ = 3.000H2PO4- + 5.000Sr+2 + 1.000H2O + log_k 7.170 + delta_h -261.630 #kJ/mol #95jem/che + -analytic -3.482658E+3 -5.3045989E-1 2.0041177E+5 1.2512845E+3 -1.0704713E+7 + #References = LogK/DGf: 05kin/par; DHf/DHr: 95jem/che; S°: Internal calculation; V°: Default value; + +SrCl2 +SrCl2 = 2.000Cl- + 1.000Sr+2 + log_k 8.644 + delta_h -59.210 #kJ/mol #98cha + -analytic -1.5278184E+3 -2.477959E-1 8.7032834E+4 5.5583554E+2 -5.0621232E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 01mer/vie; + +SrCl2:2H2O +SrCl2:2H2O = 2.000Cl- + 1.000Sr+2 + 2.000H2O + log_k 3.467 + delta_h -18.720 #kJ/mol #82wag/eva + -analytic -1.4930799E+3 -2.3924548E-1 8.2967318E+4 5.4343592E+2 -4.8973686E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 01mer/vie; + +SrCl2:6H2O +SrCl2:6H2O = 2.000Cl- + 1.000Sr+2 + 6.000H2O + log_k 1.613 + delta_h 23.760 #kJ/mol #82wag/eva + -analytic -1.5222606E+3 -2.1973607E-1 8.1209221E+4 5.5282481E+2 -4.5263191E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie; + +SrCl2:H2O +SrCl2:H2O = 2.000Cl- + 1.000Sr+2 + 1.000H2O + log_k 4.909 + delta_h -34.090 #kJ/mol #82wag/eva + -analytic -1.5110371E+3 -2.4369397E-1 8.476637E+4 5.4976132E+2 -4.9827345E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 01mer/vie; + +SrCrO4 +SrCrO4 = 1.000CrO4-2 + 1.000Sr+2 + log_k -4.650 + delta_h -10.124 #kJ/mol #Internal calculation + -analytic -1.6564001E+3 -2.6000314E-1 9.1561629E+4 5.9947533E+2 -5.4395446E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: Internal calculation; S°: 97smi/mar; V°: Default value; + +SrHPO4 +SrHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Sr+2 + log_k 0.280 + delta_h -19.487 #kJ/mol #Internal calculation + -analytic -9.4351907E+2 -1.4553259E-1 5.2044061E+4 3.4175565E+2 -2.93518E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +SrO +SrO + 2.000H+ = 1.000Sr+2 + 1.000H2O + log_k 41.976 + delta_h -244.690 #kJ/mol #98cha + -analytic -2.8441784E+2 -4.2974575E-2 2.8169134E+4 1.028893E+2 -8.7702795E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +SrS +SrS + 1.000H+ = 1.000HS- + 1.000Sr+2 + log_k 14.685 + delta_h -962.343 #kJ/mol #74nau/ryz + -analytic -9.4569983E+2 -1.4806553E-1 5.6587913E+4 3.4309765E+2 -3.0436461E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 82wag/eva; V°: 87pan/mah; + +SrSiO3 +SrSiO3 + 2.000H+ + 1.000H2O = 1.000H4SiO4 + 1.000Sr+2 + log_k 13.159 + delta_h -80.274 #kJ/mol #82wag/eva + -analytic -3.5235891E+2 -5.6201995E-2 2.1983027E+4 1.2882838E+2 -9.0980501E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +Staurolite +Fe2Al9Si4O23(OH) + 31.000H+ = 9.000Al+3 + 2.000Fe+2 + 4.000H4SiO4 + 8.000H2O + log_k 216.308 + delta_h -1965.817 #kJ/mol #87woo/gar + -analytic -4.7865816E+3 -8.1014799E-1 3.360154E+5 1.7200057E+3 -1.2321298E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87woo/gar; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Stellerite +Ca2Al4Si14O36:14H2O + 16.000H+ + 6.000H2O = 4.000Al+3 + 2.000Ca+2 + 14.000H4SiO4 + log_k 6.921 + delta_h -325.102 #kJ/mol #01fri/neu + -analytic -2.8517509E+3 -5.1354039E-1 1.3919701E+5 1.0501014E+3 -4.7551267E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01fri/neu; S°: 01fri/neu; Cp: 01fri/neu; V°: 01fri/neu; + +Sterlinghillite +Mn3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Mn+2 + 8.000H2O + log_k 7.417 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Stibnite +Sb2S3 + 6.000H2O = 3.000HS- + 2.000Sb(OH)3 + 3.000H+ + log_k -56.199 + delta_h -2297.063 #kJ/mol #Internal calculation + -analytic -1.8531572E+3 -3.15948E-1 8.2416735E+4 6.787817E+2 -5.7665143E+6 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +Stilbite +NaCa2(Al5Si13)O36:16H2O + 20.000H+ = 5.000Al+3 + 2.000Ca+2 + 1.000Na+ + 13.000H4SiO4 + log_k 22.973 + delta_h -434.156 #kJ/mol #01fri/neu + -analytic -3.4126235E+3 -5.9615306E-1 1.7540966E+5 1.2520542E+3 -6.4993021E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01fri/neu; S°: 01fri/neu; Cp: 01fri/neu; V°: 01fri/neu; + +Straetlingite +Ca2Al2SiO2(OH)10:2.5H2O + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000H4SiO4 + 10.500H2O + log_k 49.657 + delta_h -408.377 #kJ/mol #Internal calculation + -analytic -1.2612895E+3 -1.984287E-1 8.3082512E+4 4.5496862E+2 -3.0528318E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 90rin/sac; + +Strengite +FePO4:2H2O + 2.000H+ = 1.000Fe+3 + 1.000H2PO4- + 2.000H2O + log_k -5.254 + delta_h 64.083 #kJ/mol #Internal calculation + -analytic -1.0334682E+3 -1.6548356E-1 5.6600781E+4 3.7309523E+2 -3.1545409E+6 + #References = LogK/DGf: 69wag/eva; DHf/DHr: Internal calculation; S°: 69wag/eva; Cp: 74nau/ryz,76wag/eva, 71par/wag; V°: 95rob/hem; + +Strontianite +SrCO3 + 1.000H+ = 1.000HCO3- + 1.000Sr+2 + log_k 1.057 + delta_h -15.067 #kJ/mol #Internal calculation + -analytic -8.6448542E+2 -1.3949671E-1 4.8173953E+4 3.1423417E+2 -2.8441316E+6 + #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 06bla/ign; V°: 78hel/del; + +Sudoite +Mg2Al4Si3O10(OH)8 + 16.000H+ = 4.000Al+3 + 2.000Mg+2 + 3.000H4SiO4 + 6.000H2O + log_k 37.933 + delta_h -530.893 #kJ/mol #05vid/par + -analytic -2.6760736E+3 -4.3984416E-1 1.5858955E+5 9.65323E+2 -6.7021024E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Sudoite(Fe) +Fe2Al4Si3O10(OH)8 + 16.000H+ = 4.000Al+3 + 2.000Fe+2 + 3.000H4SiO4 + 6.000H2O + log_k 36.145 + delta_h -519.393 #kJ/mol #98hol/pow + -analytic -2.4324526E+3 -4.153796E-1 1.4388972E+5 8.7962252E+2 -5.9322517E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Svanbergite +SrAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000H2PO4- + 1.000SO4-2 + 1.000Sr+2 + 6.000H2O + log_k 7.739 + delta_h -301.843 #kJ/mol #Internal calculation + -analytic -3.6907889E+3 -5.7946183E-1 2.1161452E+5 1.3286868E+3 -1.1219514E+7 + #References = LogK/DGf: 04gab/vie; DHf/DHr: Internal calculation; S°: 04gab/vie; Cp: 04gab/vie; V°: 04gab/vie; + +Sylvite +KCl = 1.000Cl- + 1.000K+ + log_k 0.872 + delta_h 17.460 #kJ/mol #98cha + -analytic -6.8750815E+2 -1.1145992E-1 3.7309655E+4 2.5158377E+2 -2.3159598E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 78hel/del, 98cha; Cp: 98cha; V°: 78hel/del; + +Symplesite +Fe3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Fe+2 + 8.000H2O + log_k -1.573 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Syngenite +K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -7.452 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Szomolnokite +FeSO4:H2O = 1.000Fe+2 + 1.000SO4-2 + 1.000H2O + log_k -1.658 + delta_h -41.470 #kJ/mol #02hem/sea + -analytic -1.6955273E+3 -2.6125135E-1 9.490602E+4 6.1222859E+2 -5.4647229E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 95rob/hem; + +Tachyhydrite +Mg2CaCl6:12H2O = 1.000Ca+2 + 6.000Cl- + 2.000Mg+2 + 12.000H2O + log_k 17.376 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Talc +Mg3Si4O10(OH)2 + 6.000H+ + 4.000H2O = 3.000Mg+2 + 4.000H4SiO4 + log_k 24.916 + delta_h -210.357 #kJ/mol #01kal/mar + -analytic -1.2497443E+3 -2.0462605E-1 7.0220532E+4 4.5697454E+2 -2.7205664E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01kal/mar; S°: 63rob/sto; Cp: 79kru/rob; V°: 78hel/del; + +Tarbuttite +Zn2(PO4)OH + 3.000H+ = 1.000H2PO4- + 2.000Zn+2 + 1.000H2O + log_k 8.256 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Tenorite +CuO + 2.000H+ = 1.000Cu+2 + 1.000H2O + log_k 7.640 + delta_h -64.396 #kJ/mol #Internal calculation + -analytic -3.1549585E+2 -4.8140447E-2 1.9607705E+4 1.1373828E+2 -8.6350264E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan; + +Thaumasite +CaSiO3CaSO4CaCO3:15H2O + 3.000H+ = 1.000HCO3- + 3.000Ca+2 + 1.000SO4-2 + 1.000H4SiO4 + 14.000H2O + log_k 10.296 + delta_h -9.040 #kJ/mol #Internal calculation + -analytic -2.4736517E+3 -3.9242372E-1 1.3324475E+5 9.047091E+2 -7.5204153E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 08sch/lot; Cp: 08sch/lot; V°: 10bbla/bou; + +Thenardite +Na2SO4 = 2.000Na+ + 1.000SO4-2 + log_k -0.340 + delta_h -2.461 #kJ/mol #98cha + -analytic -1.6163303E+3 -2.5323968E-1 8.9803215E+4 5.8641469E+2 -5.4004941E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Thermonatrite +Na2CO3:H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 1.000H2O + log_k 10.807 + delta_h -26.740 #kJ/mol #82van + -analytic -8.2978986E+2 -1.2422097E-1 4.7349571E+4 3.0256364E+2 -2.6536666E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 82van; V°: 95rob/hem; + +Thorianite +ThO2 + 4.000H+ = 1.000Th+4 + 2.000H2O + log_k 1.759 + delta_h -113.777 #kJ/mol #89cox/wag + -analytic -5.2134077E+2 -8.5708486E-2 2.9799614E+4 1.8631453E+2 -1.0949333E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 91kna/kub; V°: 95rob/hem; + +Titanite +CaTiSiO5 + 2.000H+ + 3.000H2O = 1.000Ca+2 + 1.000H4SiO4 + 1.000Ti(OH)4 + log_k 0.986 + delta_h -63.035 #kJ/mol #Internal calculation + -analytic -8.3409218E+2 -9.5034928E-2 4.3928881E+4 2.9662305E+2 -1.5911643E+6 + #References = LogK/DGf: 78rob/hem,92cjoh; DHf/DHr: Internal calculation; S°: 78rob/hem,92cjoh; Cp: 78rob/hem,92cjoh; V°: 78rob/hem,92cjoh; + +Tobermorite(11A) +Ca5Si6H11O22.5 + 10.000H+ + 1.500H2O = 5.000Ca+2 + 6.000H4SiO4 + log_k 65.580 + delta_h -372.500 #kJ/mol #00zue/feh + -analytic -1.6243549E+3 -2.6787181E-1 9.6822379E+4 5.9990347E+2 -3.4992477E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 00zue/feh; S°: Internal calculation; Cp: 10abla/bou; V°: 00mer/bon; + +Tobermorite(14A) +Ca5Si6H21O27.5 + 10.000H+ = 5.000Ca+2 + 6.000H4SiO4 + 3.500H2O + log_k 62.939 + delta_h -307.420 #kJ/mol #10abla/bou + -analytic -1.5237542E+3 -2.447415E-1 8.8032255E+4 5.6529749E+2 -3.0571055E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou; + +Tremolite +(Ca2Mg5)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Ca+2 + 5.000Mg+2 + 8.000H4SiO4 + log_k 67.249 + delta_h -520.914 #kJ/mol #95rob/hem + -analytic -2.7390654E+3 -4.5144381E-1 1.5810894E+5 1.0021641E+3 -6.1494397E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del,92ajoh; + +Troilite +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -3.874 + delta_h -874.952 #kJ/mol #05wal/pel + -analytic -1.1310906E+3 -1.822577E-1 6.1072903E+4 4.1081089E+2 -3.5386318E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 63wyc; + +Trona(K) +K2NaH(CO3)2:2H2O + 1.000H+ = 2.000HCO3- + 2.000K+ + 1.000Na+ + 2.000H2O + log_k 11.553 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: Default value; + +Trona(Na) +Na3H(CO3)2:2H2O + 1.000H+ = 2.000HCO3- + 3.000Na+ + 2.000H2O + log_k 9.273 + delta_h 9.560 #kJ/mol #82van + -analytic -1.5229698E+3 -2.2969604E-1 8.3727672E+4 5.5556062E+2 -4.8709595E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 82van; V°: 95rob/hem; + +Truscottite +Ca7Si12O29(OH)4:H2O + 14.000H+ + 14.000H2O = 7.000Ca+2 + 12.000H4SiO4 + log_k 77.088 + delta_h -479.092 #kJ/mol #10abla/bou + -analytic -2.573506E+3 -4.3832078E-1 1.450533E+5 9.5161333E+2 -5.3280247E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 95ant/bid; + +Tsumebite +Pb2Cu(PO4)(SO4)OH + 3.000H+ = 1.000Cu+2 + 1.000H2PO4- + 2.000Pb+2 + 1.000SO4-2 + 1.000H2O + log_k -66.025 + #References = LogK/DGf: 78ric/nri; + #References = LogK/DGf: 78ric/nri; V°: 63wyc; + +U3O8 +U3O8 + 4.000H+ = 2.000UO2+ + 1.000UO2+2 + 2.000H2O + log_k -3.599 + delta_h -333.921 #kJ/mol #89cox/wag + -analytic -5.9578031E+2 -1.0007877E-1 3.5429929E+4 2.1240963E+2 -1.9917555E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bar/sau; V°: 95rob/hem; + +Ulvospinel +Fe2TiO4 + 4.000H+ = 2.000Fe+2 + 1.000Ti(OH)4 + log_k 16.405 + delta_h -201.464 #kJ/mol #Internal calculation + -analytic -1.119804E+3 -1.335895E-1 6.8782959E+4 3.9491641E+2 -2.8317374E+6 + #References = LogK/DGf: 95rob/hem; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +UO3(gamma) +UO3 + 2.000H+ = 1.000UO2+2 + 1.000H2O + log_k 7.711 + delta_h -81.129 #kJ/mol #89cox/wag + -analytic -2.0467744E+2 -3.6004832E-2 1.3267577E+4 7.3980565E+1 -3.9440265E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Uraninite +UO2 + 4.000H+ = 1.000U+4 + 2.000H2O + log_k -4.842 + delta_h -213.866 #kJ/mol #Internal calculation + -analytic -5.2469868E+2 -8.6296615E-2 2.8066957E+4 1.8745581E+2 -1.1020781E+6 + #References = LogK/DGf: 97csho/sas; DHf/DHr: Internal calculation; S°: 97csho/sas; Cp: 97csho/sas; V°: 95rob/hem; + +Valentinite +Sb2O3 + 3.000H2O = 2.000Sb(OH)3 + log_k -8.512 + delta_h 57.242 #kJ/mol #Internal calculation + -analytic 1.1956057E+2 7.278992E-3 -1.3997644E+4 -3.8222275E+1 1.0030841E+6 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +Variscite +AlPO4:2H2O + 2.000H+ = 1.000Al+3 + 1.000H2PO4- + 2.000H2O + log_k -2.160 + delta_h -59.250 #kJ/mol #Internal calculation + -analytic -1.0269597E+3 -1.6683393E-1 5.7502935E+4 3.7069509E+2 -3.1633237E+6 + #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 66ega/wak; Cp: 74nau/ryz; V°: 63wyc; + +Vaterite +CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + log_k 2.427 + delta_h -29.630 #kJ/mol #87gar/par + -analytic -8.8571848E+2 -1.3868773E-1 4.9073707E+4 3.2146058E+2 -2.7141208E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 95rob/hem; + +VermiculiteSO +Ca0.445(Si2.778Al1.222)(Al0.216Mg2.475Fe0.254)O10(OH)2 + 10.888H+ = 1.438Al+3 + 0.445Ca+2 + 0.226Fe+3 + 2.475Mg+2 + 2.778H4SiO4 + 0.028Fe+2 + 0.888H2O + log_k 45.888 + delta_h -441.531 #kJ/mol #13gai/bla + -analytic -1.9223485E+3 -3.1254347E-1 1.1864607E+5 6.9416321E+2 -4.8163495E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 13gai/bla; V°: 13gai/bla; + +Vermiculite(Ca) +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 0.430Ca+2 + 3.000Mg+2 + 3.140H4SiO4 + log_k 39.547 + delta_h -377.539 #kJ/mol #15bla/vie + -analytic -1.7433973E+3 -2.7353854E-1 1.0659164E+5 6.2916221E+2 -4.4296492E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vermiculite(K) +K0.86Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 0.860K+ + 3.000Mg+2 + 3.140H4SiO4 + log_k 37.445 + delta_h -335.540 #kJ/mol #15bla/vie + -analytic -1.6936279E+3 -2.6466982E-1 1.0232437E+5 6.1244388E+2 -4.3260939E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vermiculite(Mg) +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 3.430Mg+2 + 3.140H4SiO4 + log_k 38.042 + delta_h -379.809 #kJ/mol #15bla/vie + -analytic -1.7824468E+3 -2.7812893E-1 1.08797E+5 6.4242701E+2 -4.5457841E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vermiculite(Na) +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 3.000Mg+2 + 0.860Na+ + 3.140H4SiO4 + log_k 38.389 + delta_h -355.542 #kJ/mol #15bla/vie + -analytic -1.7445392E+3 -2.6999731E-1 1.0598044E+5 6.2966633E+2 -4.4535832E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vivianite +Fe3(PO4)2:8H2O + 4.000H+ = 3.000Fe+2 + 2.000H2PO4- + 8.000H2O + log_k -3.283 + #References = LogK/DGf: 94alb/tom; + #References = LogK/DGf: 94alb/tom; V°: 63wyc; + +Voltaite +K2Fe9(SO4)12:18H2O = 5.000Fe+2 + 2.000K+ + 12.000SO4-2 + 4.000Fe+3 + 18.000H2O + log_k -38.258 + delta_h 48.226 #kJ/mol #02hem/sea + -analytic -2.0701974E+4 -3.1805283E+0 1.147179E+6 7.4793303E+3 -6.6028469E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: Default value; + +Vysotskite +PdS + 1.000H+ = 1.000Pd+2 + 1.000HS- + log_k -44.806 + delta_h -636.207 #kJ/mol #Internal calculation + -analytic -9.6499267E+2 -1.5521681E-1 3.9896865E+4 3.5036381E+2 -3.049251E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Wairakite +Ca(Al2Si4)O12:2H2O + 8.000H+ + 2.000H2O = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4 + log_k 14.425 + delta_h -246.217 #kJ/mol #96kis/nav + -analytic -1.4045591E+3 -2.446591E-1 7.782647E+4 5.1134281E+2 -3.0567161E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96kis/nav; S°: 96kis/nav; Cp: 07neu/wan; V°: 97coo/alb; + +Wavellite +Al3(PO4)2(OH)3:5H2O + 7.000H+ = 3.000Al+3 + 2.000H2PO4- + 8.000H2O + log_k 12.147 + #References = LogK/DGf: 79vie/tar; + #References = LogK/DGf: 79vie/tar; V°: 63wyc; + +Waylandite +BiAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000Bi+3 + 2.000H2PO4- + 6.000H2O + log_k 10.919 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Weillite +CaHAsO4 + 1.000H+ = 1.000H2AsO4- + 1.000Ca+2 + log_k 2.360 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Westerveldite +FeAs + 2.000H+ + 0.500H2O = 1.000AsH3 + 1.000Fe+2 + 0.250O2 + log_k -30.679 + delta_h -791.989 #kJ/mol #Internal calculation + -analytic -1.4444745E+2 -2.2174141E-2 -2.6539329E+3 5.2861713E+1 -1.3528589E+5 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +Whitlockite(high) +Ca3(PO4)2 + 4.000H+ = 3.000Ca+2 + 2.000H2PO4- + log_k 10.120 + delta_h -124.730 #kJ/mol #Internal calculation + -analytic -1.9939263E+3 -3.2962076E-1 1.1275229E+5 7.2498498E+2 -6.2028438E+6 + #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 60kel; V°: 95rob/hem; + +Whitlockite(low) +Ca3(PO4)2 + 4.000H+ = 3.000Ca+2 + 2.000H2PO4- + log_k 8.393 + delta_h -113.380 #kJ/mol #71par/wag + -analytic -1.9877501E+3 -3.2533291E-1 1.1250393E+5 7.2186031E+2 -6.2576891E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 71par/wag; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem; + +Wollastonite +CaSiO3 + 2.000H+ + 1.000H2O = 1.000Ca+2 + 1.000H4SiO4 + log_k 14.043 + delta_h -88.320 #kJ/mol #78hel/del,92ajoh + -analytic -3.2608155E+2 -5.6196709E-2 2.0008233E+4 1.2035952E+2 -7.1562503E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Woodhouseite +CaAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000Ca+2 + 1.000H2PO4- + 1.000SO4-2 + 6.000H2O + log_k 8.885 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Wurtzite +ZnS + 1.000H+ = 1.000HS- + 1.000Zn+2 + log_k -9.189 + delta_h -846.573 #kJ/mol #Internal calculation + -analytic -9.7140841E+2 -1.5442444E-1 5.149764E+4 3.5177515E+2 -3.1030568E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Wustite +Fe0.947O + 2.000H+ = 0.841Fe+2 + 0.106Fe+3 + 1.000H2O + log_k 12.238 + delta_h -89.963 #kJ/mol #98cha + -analytic -3.1290545E+2 -4.8807168E-2 2.1464713E+4 1.1226518E+2 -8.9695966E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Xonotlite +Ca6Si6O17(OH)2 + 12.000H+ + 5.000H2O = 6.000Ca+2 + 6.000H4SiO4 + log_k 91.342 + delta_h -573.865 #kJ/mol #56new + -analytic -1.9705197E+3 -3.2969573E-1 1.2545995E+5 7.2395722E+2 -4.6242043E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 56den/tay; + +Yavapaiite +KFe(SO4)2 = 1.000Fe+3 + 1.000K+ + 2.000SO4-2 + log_k -5.569 + delta_h 21.862 #kJ/mol #05for/dro + -analytic -3.3189879E+3 -5.2021513E-1 1.8590243E+5 1.1990955E+3 -1.0852329E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05for/dro; S°: 05for/dro; V°: 90rob/cam; + +Zairite +BiFe3(PO4)2(OH)6 + 10.000H+ = 1.000Bi+3 + 3.000Fe+3 + 2.000H2PO4- + 6.000H2O + log_k -3.689 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +ZeoliteP(Ca) +Ca2Al4Si4O16:9H2O + 16.000H+ = 4.000Al+3 + 2.000Ca+2 + 4.000H4SiO4 + 9.000H2O + log_k 45.147 + delta_h -527.740 #kJ/mol #10bbla/bou + -analytic -2.3199815E+3 -3.836539E-1 1.3966093E+5 8.3827025E+2 -5.6140691E+6 + #References = LogK/DGf: 08bla; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb; + +Zincite +ZnO + 2.000H+ = 1.000Zn+2 + 1.000H2O + log_k 11.206 + delta_h -88.806 #kJ/mol #89cox/wag + -analytic -3.2526377E+2 -4.911508E-2 2.1606424E+4 1.168152E+2 -9.2509648E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 95rob/hem; V°: 95rob/hem; + +Zn3(PO4)2 +Zn3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + log_k 14.495 + delta_h -165.908 #kJ/mol #84vie/tar, after 74avol/yag + -analytic -2.304674E+3 -3.5529749E-1 1.3202677E+5 8.3298516E+2 -7.0125306E+6 + #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 74avol/yag; S°: Internal calculation; V°: Default value; + +Zn3(PO4)2:2H2O +Zn3(PO4)2:2H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 2.000H2O + log_k 8.254 + delta_h -120.868 #kJ/mol #84vie/tar, after 78yag + -analytic -2.3140709E+3 -3.4906406E-1 1.2978032E+5 8.359872E+2 -6.887737E+6 + #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: Default value; + +Zn3(PO4)2:H2O +Zn3(PO4)2:H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 1.000H2O + log_k 10.927 + delta_h -139.638 #kJ/mol #84vie/tar, after 78yag + -analytic -2.3091622E+3 -3.5218077E-1 1.3070767E+5 8.3448618E+2 -6.9501338E+6 + #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: Default value; + +Zn5(PO4)3Cl +Zn5(PO4)3Cl + 6.000H+ = 1.000Cl- + 3.000H2PO4- + 5.000Zn+2 + log_k 24.888 + #References = LogK/DGf: 76nri; + #References = LogK/DGf: 76nri; V°: Default value; + +Zn5(PO4)3OH +Zn5(PO4)3OH + 7.000H+ = 3.000H2PO4- + 5.000Zn+2 + 1.000H2O + log_k 13.220 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: Default value; + +ZnHPO4 +ZnHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Zn+2 + log_k -2.324 + delta_h -80.083 #kJ/mol #Internal calculation + -analytic -9.9029785E+2 -1.5078022E-1 5.6709636E+4 3.5416085E+2 -2.9889752E+6 + #References = LogK/DGf: 06pia/bod; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; V°: Default value; + +ZnSiO3glass +ZnSiO3 + 2.000H+ + 1.000H2O = 1.000H4SiO4 + 1.000Zn+2 + log_k 1.760 + delta_h -91.675 #kJ/mol #Internal calculation + -analytic -4.6229816E+2 -6.6648079E-2 2.7115855E+4 1.6360517E+2 -1.0532576E+6 + #References = LogK/DGf: 92plo/wic; DHf/DHr: Internal calculation; S°: 95rob/hem; V°: Default value; + +Zoisite +Ca2Al3Si3O12(OH) + 13.000H+ = 3.000Al+3 + 2.000Ca+2 + 3.000H4SiO4 + 1.000H2O + log_k 43.830 + delta_h -492.113 #kJ/mol #01sme/fra + -analytic -2.0153884E+3 -3.4381262E-1 1.2267663E+5 7.29736E+2 -4.9262375E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01sme/fra; S°: 04got; Cp: 04got; V°: 04got; + +Tl2O +Tl2O + 2.000H+ = 2.000Tl+ + 1.000H2O + log_k 27.770 + delta_h -106.097 #kJ/mol #84pan/stu + -analytic -1.3779969E+2 -1.8256508E-2 1.4686438E+4 5.1948012E+1 -6.0337941E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl2O3 +Tl2O3 + 6.000H+ = 2.000Tl+3 + 3.000H2O + log_k -5.208 + delta_h 107.287 #kJ/mol #84pan/stu + -analytic -7.7868005E+2 -1.2475717E-1 4.0987774E+4 2.80279E+2 -1.8078453E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl2S +Tl2S + 1.000H+ = 1.000HS- + 2.000Tl+ + log_k -7.145 + delta_h -782.325 #kJ/mol #84pan/stu + -analytic -7.7799341E+2 -1.2228162E-1 3.9977829E+4 2.8460894E+2 -2.7580346E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Doralcharite +TlFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 2.000SO4-2 + 1.000Tl+ + 6.000H2O + log_k -2.229 + delta_h 65.735 #kJ/mol #09xio + -analytic -4.1086384E+3 -6.5737596E-1 2.3484562E+5 1.4809988E+3 -1.332554E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09xio; S°: 09xio; Cp: 84pan/stu; V°: 84pan/stu; + +Lammuchangite +TlAl(SO4)2:12H2O = 1.000Al+3 + 2.000SO4-2 + 1.000Tl+ + 12.000H2O + log_k -16.502 + delta_h 37.510 #kJ/mol #09xio + -analytic -2.9379292E+3 -4.6277286E-1 1.6058528E+5 1.0634207E+3 -9.828777E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09xio; S°: 09xio; Cp: 84pan/stu; V°: 84pan/stu; + +TlOH +TlOH + 1.000H+ = 1.000Tl+ + 1.000H2O + log_k 12.898 + delta_h -41.580 #kJ/mol #82wag/eva + -analytic -6.5037615E+1 -6.465787E-3 6.5645382E+3 2.4588317E+1 -2.6637801E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 17abla; + +Tl2SO4 +Tl2SO4 = 1.000SO4-2 + 2.000Tl+ + log_k -3.841 + delta_h 33.555 #kJ/mol #84pan/stu + -analytic -1.4949834E+3 -2.3643404E-1 8.2536057E+4 5.429417E+2 -5.215045E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl2CO3 +Tl2CO3 + 1.000H+ = 1.000HCO3- + 2.000Tl+ + log_k 6.531 + delta_h 20.627 #kJ/mol #84pan/stu + -analytic -7.2446132E+2 -1.1510594E-1 3.9839149E+4 2.665531E+2 -2.4782164E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl(OH)3 +Tl(OH)3 + 3.000H+ = 1.000Tl+3 + 3.000H2O + log_k -1.821 + #References = LogK/DGf: 52lat; + #References = LogK/DGf: 52lat; V°: Default value; + +MSH06 +Mg0.82SiO2.385(OH)0.87 + 1.640H+ + 0.745H2O = 0.820Mg+2 + 1.000H4SiO4 + log_k 9.120 + delta_h -71.083 #kJ/mol #Internal calculation + -analytic -3.5739156E+2 -5.4264042E-2 2.1203118E+4 1.2966146E+2 -8.2349206E+5 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +MSH12 +Mg1.07SiO2.075(OH)1.99 + 2.140H+ = 1.070Mg+2 + 1.000H4SiO4 + 0.065H2O + log_k 12.730 + delta_h -83.582 #kJ/mol #Internal calculation + -analytic -4.4363918E+2 -6.5039211E-2 2.6374842E+4 1.6120704E+2 -1.0309293E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.7SH +Ca1.4Si2O5.9496H1.0992:1.378H2O + 2.800H+ + 0.6724H2O = 1.400Ca+2 + 2.000H4SiO4 + log_k 17.730 + delta_h -102.902 #kJ/mol #Internal calculation + -analytic -4.5480973E+2 -7.5079405E-2 2.6613555E+4 1.6810221E+2 -9.1522423E+5 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.8SH +Ca1.6Si2O6.1698H1.1396:1.6122H2O + 3.200H+ + 0.218H2O = 1.600Ca+2 + 2.000H4SiO4 + log_k 21.800 + delta_h -126.127 #kJ/mol #Internal calculation + -analytic -5.0535129E+2 -8.2688453E-2 3.042881E+4 1.8652259E+2 -1.0482162E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.9SH +Ca1.8Si2O6.4048H1.2096:1.7014H2O + 3.600H+ = 1.800Ca+2 + 2.000H4SiO4 + 0.1062H2O + log_k 25.448 + delta_h -147.603 #kJ/mol #Internal calculation + -analytic -5.5886361E+2 -9.0915164E-2 3.4314441E+4 2.0600546E+2 -1.1929862E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1SH +Ca2Si2O6.6436H1.2872:1.7542H2O + 4.000H+ = 2.000Ca+2 + 2.000H4SiO4 + 0.3978H2O + log_k 29.464 + delta_h -171.346 #kJ/mol #Internal calculation + -analytic -6.1312207E+2 -9.9296646E-2 3.8359056E+4 2.2575524E+2 -1.3407073E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.1SH +Ca2.2Si2O6.8821H1.3642:1.867H2O + 4.400H+ = 2.200Ca+2 + 2.000H4SiO4 + 0.7491H2O + log_k 33.727 + delta_h -196.114 #kJ/mol #Internal calculation + -analytic -6.6617853E+2 -1.0740309E-1 4.2391199E+4 2.450789E+2 -1.4831689E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.2SH +Ca2.4Si2O7.1203H1.4406:2.0692H2O + 4.800H+ = 2.400Ca+2 + 2.000H4SiO4 + 1.1895H2O + log_k 37.938 + delta_h -220.008 #kJ/mol #Internal calculation + -analytic -7.1744469E+2 -1.1509923E-1 4.6279348E+4 2.6376796E+2 -1.6177839E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.3SH +Ca2.6Si2O7.3957H1.5914:2.1702H2O + 5.200H+ = 2.600Ca+2 + 2.000H4SiO4 + 1.5659H2O + log_k 42.397 + delta_h -245.273 #kJ/mol #Internal calculation + -analytic -7.7091003E+2 -1.2313669E-1 5.0356075E+4 2.8326094E+2 -1.7588389E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.4SH +Ca2.8Si2O7.687H1.774:2.2274H2O + 5.600H+ = 2.800Ca+2 + 2.000H4SiO4 + 1.9144H2O + log_k 46.925 + delta_h -270.917 #kJ/mol #Internal calculation + -analytic -8.2532625E+2 -1.3132256E-1 5.4503203E+4 3.0310139E+2 -1.9026944E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.5SH +Ca3Si2O7.9783H1.9566:2.2848H2O + 6.000H+ = 3.000Ca+2 + 2.000H4SiO4 + 2.2631H2O + log_k 51.447 + delta_h -296.525 #kJ/mol #Internal calculation + -analytic -8.7973847E+2 -1.395075E-1 5.8648226E+4 3.2294042E+2 -2.0465323E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.6SH +Ca3.2Si2O8.2682H2.1364:2.3446H2O + 6.400H+ = 3.200Ca+2 + 2.000H4SiO4 + 2.6128H2O + log_k 55.941 + delta_h -321.982 #kJ/mol #Internal calculation + -analytic -8.3735546E+2 -1.3511831E-1 5.7036948E+4 3.0831552E+2 -1.8336474E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.7A0.01SH +Ca1.4Al0.04Si2O6.0128H1.1056:1.4156H2O + 2.920H+ + 0.5716H2O = 0.040Al+3 + 1.400Ca+2 + 2.000H4SiO4 + log_k 17.999 + delta_h -108.203 #kJ/mol #Internal calculation + -analytic -4.699089E+2 -7.7782293E-2 2.7654279E+4 1.7344013E+2 -9.6187107E+5 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.8A0.01SH +Ca1.6Al0.04Si2O6.2343H1.1486:1.63H2O + 3.320H+ + 0.1357H2O = 0.040Al+3 + 1.600Ca+2 + 2.000H4SiO4 + log_k 21.633 + delta_h -129.042 #kJ/mol #Internal calculation + -analytic -5.2085275E+2 -8.5478093E-2 3.1366908E+4 1.9200393E+2 -1.0965191E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.9A0.01SH +Ca1.8Al0.04Si2O6.4696H1.2192:1.708H2O + 3.720H+ = 0.040Al+3 + 1.800Ca+2 + 2.000H4SiO4 + 0.1776H2O + log_k 25.654 + delta_h -152.713 #kJ/mol #Internal calculation + -analytic -5.7459058E+2 -9.3755329E-2 3.537949E+4 2.1156691E+2 -1.2422548E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1A0.01SH +Ca2Al0.04Si2O6.7077H1.2954:1.7598H2O + 4.120H+ = 0.040Al+3 + 2.000Ca+2 + 2.000H4SiO4 + 0.4675H2O + log_k 29.973 + delta_h -178.207 #kJ/mol #Internal calculation + -analytic -6.2886578E+2 -1.0214375E-1 3.9516599E+4 2.3132216E+2 -1.3901103E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.1A0.01SH +Ca2.2Al0.04Si2O6.9455H1.371:1.885H2O + 4.520H+ = 0.040Al+3 + 2.200Ca+2 + 2.000H4SiO4 + 0.8305H2O + log_k 34.274 + delta_h -203.124 #kJ/mol #Internal calculation + -analytic -6.8167084E+2 -1.1019548E-1 4.3542779E+4 2.5055626E+2 -1.5315271E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.2A0.01SH +Ca2.4Al0.04Si2O7.1845H1.449:2.0794H2O + 4.920H+ = 0.040Al+3 + 2.400Ca+2 + 2.000H4SiO4 + 1.2639H2O + log_k 38.465 + delta_h -226.944 #kJ/mol #Internal calculation + -analytic -7.3309682E+2 -1.1792484E-1 4.7435764E+4 2.6930249E+2 -1.6667755E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.3A0.01SH +Ca2.6Al0.04Si2O7.4606H1.6012:2.1732H2O + 5.320H+ = 0.040Al+3 + 2.600Ca+2 + 2.000H4SiO4 + 1.6338H2O + log_k 42.832 + delta_h -251.718 #kJ/mol #Internal calculation + -analytic -7.8670951E+2 -1.2599309E-1 5.1494849E+4 2.8884814E+2 -1.8084176E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.4A0.01SH +Ca2.8Al0.04Si2O7.7502H1.7804:2.2294H2O + 5.720H+ = 0.040Al+3 + 2.800Ca+2 + 2.000H4SiO4 + 1.9796H2O + log_k 47.252 + delta_h -276.779 #kJ/mol #Internal calculation + -analytic -8.4113778E+2 -1.3418923E-1 5.5612366E+4 3.0869174E+2 -1.9524737E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.5A0.01SH +Ca3Al0.04Si2O8.0399H1.9598:2.2858H2O + 6.120H+ = 0.040Al+3 + 3.000Ca+2 + 2.000H4SiO4 + 2.3257H2O + log_k 51.685 + delta_h -301.918 #kJ/mol #Internal calculation + -analytic -8.0522772E+2 -1.3064855E-1 5.4368643E+4 2.9637122E+2 -1.7635145E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.7A0.025SH +Ca1.4Al0.1Si2O6.1077H1.1154:1.5092H2O + 3.100H+ + 0.3831H2O = 0.100Al+3 + 1.400Ca+2 + 2.000H4SiO4 + log_k 18.465 + delta_h -116.266 #kJ/mol #Internal calculation + -analytic -4.9181375E+2 -8.1665145E-2 2.9180312E+4 1.8118348E+2 -1.0285614E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.8A0.025SH +Ca1.6Al0.1Si2O6.331H1.162:1.6746H2O + 3.500H+ = 0.100Al+3 + 1.600Ca+2 + 2.000H4SiO4 + 0.0056H2O + log_k 22.347 + delta_h -138.807 #kJ/mol #Internal calculation + -analytic -5.4374652E+2 -8.9580366E-2 3.3035982E+4 2.0009889E+2 -1.1674018E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.9A0.025SH +Ca1.8Al0.1Si2O6.5669H1.2338:1.7244H2O + 3.900H+ = 0.100Al+3 + 1.800Ca+2 + 2.000H4SiO4 + 0.2913H2O + log_k 26.541 + delta_h -163.639 #kJ/mol #Internal calculation + -analytic -5.9805145E+2 -9.7985338E-2 3.7140315E+4 2.1986322E+2 -1.315579E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1A0.025SH +Ca2Al0.1Si2O6.8039H1.3078:1.774H2O + 4.300H+ = 0.100Al+3 + 2.000Ca+2 + 2.000H4SiO4 + 0.5779H2O + log_k 30.922 + delta_h -189.516 #kJ/mol #Internal calculation + -analytic -6.5236552E+2 -1.0638756E-1 4.1299671E+4 2.3963151E+2 -1.463701E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.1A0.025SH +Ca2.2Al0.1Si2O7.0406H1.3812:1.93H2O + 4.700H+ = 0.100Al+3 + 2.200Ca+2 + 2.000H4SiO4 + 0.9706H2O + log_k 35.178 + delta_h -213.999 #kJ/mol #Internal calculation + -analytic -7.0454912E+2 -1.1430126E-1 4.5269142E+4 2.5864468E+2 -1.6024806E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.2A0.025SH +Ca2.4Al0.1Si2O7.2809H1.4618:2.1052H2O + 5.100H+ = 0.100Al+3 + 2.400Ca+2 + 2.000H4SiO4 + 1.3861H2O + log_k 39.460 + delta_h -238.434 #kJ/mol #Internal calculation + -analytic -7.5636538E+2 -1.2211461E-1 4.9215567E+4 2.7753006E+2 -1.7393322E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.3A0.025SH +Ca2.6Al0.1Si2O7.5579H1.6158:2.1808H2O + 5.500H+ = 0.100Al+3 + 2.600Ca+2 + 2.000H4SiO4 + 1.7387H2O + log_k 43.944 + delta_h -263.978 #kJ/mol #Internal calculation + -analytic -8.1034646E+2 -1.3026358E-1 5.3335066E+4 2.9720685E+2 -1.8825162E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.4A0.025SH +Ca2.8Al0.1Si2O7.8451H1.7902:2.2346H2O + 5.900H+ = 0.100Al+3 + 2.800Ca+2 + 2.000H4SiO4 + 2.0797H2O + log_k 48.414 + delta_h -289.389 #kJ/mol #Internal calculation + -analytic -7.8042196E+2 -1.2751558E-1 5.2461083E+4 2.8701572E+2 -1.7158666E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.5A0.025SH +Ca3Al0.1Si2O8.1324H1.9648:2.2886H2O + 6.300H+ = 0.100Al+3 + 3.000Ca+2 + 2.000H4SiO4 + 2.421H2O + log_k 52.886 + delta_h -314.809 #kJ/mol #Internal calculation + -analytic -8.2758634E+2 -1.3478154E-1 5.6166021E+4 3.0427149E+2 -1.83337E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.7A0.05SH +Ca1.4Al0.2Si2O6.2658H1.1316:1.6968H2O + 3.400H+ + 0.0374H2O = 0.200Al+3 + 1.400Ca+2 + 2.000H4SiO4 + log_k 19.900 + delta_h -133.257 #kJ/mol #Internal calculation + -analytic -5.2768921E+2 -8.7991406E-2 3.187456E+4 1.9386485E+2 -1.136936E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.8A0.05SH +Ca1.6Al0.2Si2O6.4921H1.1842:1.7636H2O + 3.800H+ = 0.200Al+3 + 1.600Ca+2 + 2.000H4SiO4 + 0.2557H2O + log_k 23.764 + delta_h -156.278 #kJ/mol #Internal calculation + -analytic -5.8160902E+2 -9.6350235E-2 3.5864147E+4 2.1348635E+2 -1.2842534E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C0.9A0.05SH +Ca1.8Al0.2Si2O6.7289H1.2578:1.7572H2O + 4.200H+ = 0.200Al+3 + 1.800Ca+2 + 2.000H4SiO4 + 0.4861H2O + log_k 28.379 + delta_h -183.860 #kJ/mol #Internal calculation + -analytic -6.3704272E+2 -1.0501076E-1 4.0174046E+4 2.3365125E+2 -1.4373162E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1A0.05SH +Ca2Al0.2Si2O6.9642H1.3284:1.8024H2O + 4.600H+ = 0.200Al+3 + 2.000Ca+2 + 2.000H4SiO4 + 0.7666H2O + log_k 33.085 + delta_h -211.659 #kJ/mol #Internal calculation + -analytic -6.9143688E+2 -1.134389E-1 4.443832E+4 2.534468E+2 -1.5859379E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.1A0.05SH +Ca2.2Al0.2Si2O7.1991H1.3982:2.02H2O + 5.000H+ = 0.200Al+3 + 2.200Ca+2 + 2.000H4SiO4 + 1.2191H2O + log_k 37.610 + delta_h -237.307 #kJ/mol #Internal calculation + -analytic -6.7753942E+2 -1.1265172E-1 4.4549741E+4 2.4893329E+2 -1.480404E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.2A0.05SH +Ca2.4Al0.2Si2O7.4415H1.483:2.1564H2O + 5.400H+ = 0.200Al+3 + 2.400Ca+2 + 2.000H4SiO4 + 1.5979H2O + log_k 42.303 + delta_h -264.305 #kJ/mol #Internal calculation + -analytic -7.2288188E+2 -1.196934E-1 4.8241853E+4 2.6551379E+2 -1.5937687E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.3A0.05SH +Ca2.6Al0.2Si2O7.7201H1.6402:2.1962H2O + 5.800H+ = 0.200Al+3 + 2.600Ca+2 + 2.000H4SiO4 + 1.9163H2O + log_k 47.278 + delta_h -292.853 #kJ/mol #Internal calculation + -analytic -7.7031714E+2 -1.2705732E-1 5.2126066E+4 2.8285983E+2 -1.7131993E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.4A0.05SH +Ca2.8Al0.2Si2O8.0032H1.8064:2.2448H2O + 6.200H+ = 0.200Al+3 + 2.800Ca+2 + 2.000H4SiO4 + 2.248H2O + log_k 52.187 + delta_h -320.883 #kJ/mol #Internal calculation + -analytic -8.1758219E+2 -1.3436375E-1 5.5973338E+4 3.0014851E+2 -1.8315015E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +C1.5A0.05SH +Ca3Al0.2Si2O8.2864H1.9728:2.2938H2O + 6.600H+ = 0.200Al+3 + 3.000Ca+2 + 2.000H4SiO4 + 2.5802H2O + log_k 57.105 + delta_h -348.954 #kJ/mol #Internal calculation + -analytic -8.6483923E+2 -1.4166794E-1 5.9822317E+4 3.1743442E+2 -1.94976E+6 + #References = LogK/DGf: 17roo/vie; DHf/DHr: Internal calculation; S°: 17roo/vie; Cp: 17roo/vie; V°: 17roo/vie; + +Cu(OH)2 +Cu(OH)2 + 2.000H+ = 1.000Cu+2 + 2.000H2O + log_k 8.669 + delta_h -62.657 #kJ/mol #Internal calculation + -analytic -2.9452318E+2 -4.3540153E-2 1.845324E+4 1.0634043E+2 -7.8678568E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan/stu; + +CuF +CuF = 1.000Cu+ + 1.000F- + log_k -4.712 + delta_h -129.724 #kJ/mol #84pan/stu + -analytic -7.9465376E+2 -1.2605647E-1 4.2205101E+4 2.8862866E+2 -2.5089325E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 09hon; + +CuF2 +CuF2 = 1.000Cu+2 + 2.000F- + log_k 1.114 + delta_h -66.622 #kJ/mol #84pan/stu + -analytic -1.6993413E+3 -2.7172468E-1 9.5415187E+4 6.1527699E+2 -5.4239787E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +CuF2:2H2O +CuF2:2H2O = 1.000Cu+2 + 2.000F- + 2.000H2O + log_k -4.551 + delta_h -15.030 #kJ/mol #Internal calculation + -analytic -1.6573332E+3 -2.6149983E-1 9.063817E+4 6.0052159E+2 -5.262911E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 07gre/per; + +Nantokite +CuCl = 1.000Cl- + 1.000Cu+ + log_k -6.800 + delta_h -103.430 #kJ/mol #Internal calculation + -analytic -7.2286759E+2 -1.1683599E-1 3.6968263E+4 2.6376791E+2 -2.2904645E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Melanothallite +CuCl2 = 1.000Cu+2 + 2.000Cl- + log_k 3.730 + delta_h -48.708 #kJ/mol #Internal calculation + -analytic -1.5643025E+3 -2.5355698E-1 8.7639994E+4 5.6848485E+2 -5.066404E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan/stu; + +Atacamite +Cu4Cl2(OH)6 + 6.000H+ = 2.000Cl- + 4.000Cu+2 + 6.000H2O + log_k 14.918 + delta_h -142.094 #kJ/mol #Internal calculation + -analytic -2.4620526E+3 -3.8707733E-1 1.3878896E+5 8.9345209E+2 -7.4591846E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +Anilite +Cu1.75S + 1.000H+ = 1.500Cu+ + 0.250Cu+2 + 1.000HS- + log_k -31.220 + delta_h -910.262 #kJ/mol #Internal calculation + -analytic -8.87995E+2 -1.392376E-1 3.877071E+4 3.2302246E+2 -2.759868E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 00pui; V°: 95rob/hem; + +Djurleite +Cu1.934S + 1.000H+ = 1.868Cu+ + 0.066Cu+2 + 1.000HS- + log_k -33.330 + delta_h -943.325 #kJ/mol #Internal calculation + -analytic -8.6915799E+2 -1.3576826E-1 3.6698016E+4 3.1661844E+2 -2.6872612E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 00pui; V°: 95rob/hem; + +Cu2SO4 +Cu2SO4 = 2.000Cu+ + 1.000SO4-2 + log_k -1.387 + delta_h -307.302 #kJ/mol #00pui + -analytic -1.5682312E+3 -2.4863215E-1 8.6686198E+4 5.6886229E+2 -5.1011765E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 00pui; S°: 00pui; Cp: 84pan/stu; V°: 84pan/stu; + +Chalcanthite +CuSO4:5H2O = 1.000Cu+2 + 1.000SO4-2 + 5.000H2O + log_k -2.688 + delta_h 6.384 #kJ/mol #Internal calculation + -analytic -1.6525922E+3 -2.4199862E-1 8.9694992E+4 5.9749946E+2 -5.0896659E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 95rob/hem; V°: 95rob/hem; + +Brochantite +Cu4SO4(OH)6 + 6.000H+ = 4.000Cu+2 + 1.000SO4-2 + 6.000H2O + log_k 15.535 + delta_h -175.083 #kJ/mol #Internal calculation + -analytic -2.5944891E+3 -4.0655611E-1 1.4781572E+5 9.3942886E+2 -7.9197585E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 95rob/hem; V°: 95rob/hem; + +Langite +Cu4SO4(OH)6:H2O + 6.000H+ = 4.000Cu+2 + 1.000SO4-2 + 7.000H2O + log_k 17.487 + delta_h -163.966 #kJ/mol #Internal calculation + -analytic -2.5330455E+3 -3.9031759E-1 1.4504863E+5 9.1671363E+2 -7.8171334E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +Antlerite +Cu3SO4(OH)4 + 4.000H+ = 3.000Cu+2 + 1.000SO4-2 + 4.000H2O + log_k 8.907 + delta_h -128.158 #kJ/mol #Internal calculation + -analytic -2.2359098E+3 -3.5291038E-1 1.2793027E+5 8.0874917E+2 -7.1328777E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +Cu2SO5 +Cu2SO5 + 2.000H+ = 2.000Cu+2 + 1.000SO4-2 + 1.000H2O + log_k 10.303 + delta_h -137.222 #kJ/mol #00pui + -analytic -1.9763415E+3 -3.1468292E-1 1.146949E+5 7.1443294E+2 -6.403795E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 00pui; S°: 00pui; Cp: 98cha; V°: 98cha; + +Cu4(NO3)2(OH)6 +Cu4(NO3)2(OH)6 + 6.000H+ = 4.000Cu+2 + 2.000NO3- + 6.000H2O + log_k 14.498 + delta_h 668.973 #kJ/mol #Internal calculation + -analytic -2.4055117E+3 -3.7174769E-1 1.349721E+5 8.7333888E+2 -7.3668105E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + +Connellite +Cu37Cl8(SO4)2(OH)62:8H2O + 62.000H+ = 8.000Cl- + 37.000Cu+2 + 2.000SO4-2 + 70.000H2O + log_k 187.978 + delta_h -1554.394 #kJ/mol #Internal calculation + -analytic -1.8625944E+4 -2.8480997E+0 1.0723675E+6 6.7442025E+3 -5.5269055E+7 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +CuCO3 +CuCO3 + 1.000H+ = 1.000HCO3- + 1.000Cu+2 + log_k -1.120 + delta_h -19.418 #kJ/mol #Internal calculation + -analytic -9.2673067E+2 -1.49069E-1 5.083938E+4 3.3633843E+2 -2.9075306E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + + + + +# PMATCH GASES + +Ar(g) +Ar = 1.000Ar + log_k -2.853 + delta_h -12.011 #kJ/mol #Internal calculation + -analytic 1.0247191E+2 2.1560262E-2 -6.095971E+3 -3.9305313E+1 5.2903324E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +Br2(g) +Br2 + 2.500O2 + 1.000H2O = 2.000BrO3- + 2.000H+ + log_k -40.271 + delta_h 5.797 #kJ/mol #89cox/wag + -analytic -1.5145706E+3 -2.465034E-1 8.0920616E+4 5.4319619E+2 -6.0196789E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +CH4(g) +CH4 = 1.000CH4 + log_k -2.852 + delta_h -876.620 #kJ/mol #98cha + -analytic 2.1637571E+2 3.7708515E-2 -1.3407146E+4 -7.9788351E+1 1.0603261E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 18sig; + +Cl2(g) +Cl2 + 1.500O2 + 1.000H2O = 2.000ClO2- + 2.000H+ + log_k -43.201 + delta_h -54.397 #kJ/mol #By convention + -analytic -1.4812619E+3 -2.3817595E-1 7.5490338E+4 5.3237005E+2 -5.4614111E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +CO(g) +CO = 1.000CO + log_k -3.028 + delta_h -287.503 #kJ/mol #89cox/wag + -analytic 2.039238E+2 3.3602959E-2 -1.3511309E+4 -7.4398533E+1 1.1059207E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +CO2(g) +CO2 + 1.000H2O = 1.000HCO3- + 1.000H+ + log_k -7.819 + delta_h -10.590 #kJ/mol #89cox/wag + -analytic -5.9614375E+2 -9.6336782E-2 3.2735447E+4 2.1383481E+2 -1.9439521E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +F2(g) +F2 + 1.000H2O = 2.000F- + 0.500O2 + 2.000H+ + log_k 55.653 + delta_h -390.937 #kJ/mol #By convention + -analytic -1.3156268E+3 -2.1051755E-1 9.1021366E+4 4.7499188E+2 -4.1405003E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +H2(g) +H2 + 0.500O2 = 1.000H2O + log_k 43.000 + delta_h -279.763 #kJ/mol #By convention + -analytic -7.299061E+1 -9.6878407E-3 1.9260027E+4 2.3600172E+1 -3.6591724E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +H2O(g) +H2O = 1.000H2O + log_k 1.505 + delta_h -44.004 #kJ/mol #89cox/wag + -analytic 1.1010218E-1 3.0216325E-3 1.8000225E+3 -2.5376E+0 6.5365932E+4 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +H2S(g) +H2S = 1.000HS- + 1.000H+ + log_k -7.998 + delta_h -864.473 #kJ/mol #89cox/wag + -analytic -7.7128067E+2 -1.2255574E-1 4.1398045E+4 2.7827883E+2 -2.4543487E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +HCl(g) +HCl = 1.000Cl- + 1.000H+ + log_k 6.299 + delta_h -74.770 #kJ/mol #89cox/wag + -analytic -6.3720544E+2 -1.0269616E-1 3.8570831E+4 2.2966743E+2 -2.0926558E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +He(g) +He = 1.000He + log_k -3.409 + delta_h -0.634 #kJ/mol #By convention + -analytic 1.0815677E+2 2.2564966E-2 -6.7332064E+3 -4.102242E+1 5.153555E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +Hg(CH3)2(g) +Hg(CH3)2 + 2.000H+ = 1.000Hg+2 + 2.000CH4 + log_k 8.824 + delta_h -1827.166 #kJ/mol #82wag/eva + -analytic 1.186317E+2 2.4722556E-2 -6.5145222E+3 -4.4108205E+1 1.227984E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: Default value; + +Hg(g) +Hg = 1.000Hg + log_k -0.918 + delta_h -170.933 #kJ/mol #89cox/wag + -analytic 1.4728151E+2 2.7804284E-2 -1.0282302E+4 -5.4875078E+1 1.2251434E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +I2(g) +I2 + 2.500O2 + 1.000H2O = 2.000IO3- + 2.000H+ + log_k 13.954 + delta_h 103.527 #kJ/mol #89cox/wag + -analytic -1.5955227E+3 -2.5854904E-1 1.0217236E+5 5.7111378E+2 -6.1610666E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +Kr(g) +Kr = 1.000Kr + log_k -2.599 + delta_h -15.265 #kJ/mol #By convention + -analytic 1.5418728E+2 2.7181776E-2 -1.0136035E+4 -5.695289E+1 8.9175512E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +N2(g) +N2 = 1.000N2 + log_k -3.181 + delta_h 676.156 #kJ/mol #By convention + -analytic 1.912961E+2 3.2724035E-2 -1.2195929E+4 -7.0432479E+1 9.7360502E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +Ne(g) +Ne = 1.000Ne + log_k -3.340 + delta_h -3.645 #kJ/mol #By convention + -analytic 1.0930257E+2 2.2478035E-2 -6.8539596E+3 -4.1431936E+1 5.4794524E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +NH3(g) +NH3 = 1.000NH3 + log_k 1.810 + delta_h -35.627 #kJ/mol #89cox/wag + -analytic -1.0678754E+2 -7.888845E-3 8.4083629E+3 3.5264317E+1 -4.0102718E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +O2(g) +O2 = 1.000O2 + log_k -2.893 + delta_h -12.134 #kJ/mol #By convention + -analytic 1.7801864E+2 3.029253E-2 -1.1471782E+4 -6.5497358E+1 9.4241768E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +S2(g) +S2 + 2.000H2O = 2.000HS- + 1.000O2 + 2.000H+ + log_k -76.313 + delta_h -1339.219 #kJ/mol #89cox/wag + -analytic -1.1526864E+3 -1.8611104E-1 4.0487117E+4 4.1853952E+2 -3.5184361E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +SO2(g) +SO2 + 1.000H2O = 1.000SO3-2 + 2.000H+ + log_k -8.935 + delta_h -320.633 #kJ/mol #89cox/wag + -analytic -9.7001743E+2 -1.5605541E-1 5.6939963E+4 3.4593396E+2 -3.4986818E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +Xe(g) +Xe = 1.000Xe + log_k -2.358 + delta_h -18.860 #kJ/mol #By convention + -analytic 2.4653608E+2 3.823462E-2 -1.6842529E+4 -8.8954045E+1 1.4495983E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +References + +# 00bru/dur Bruno J. and Duro L. 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Experimental determination of the stability constants of NaSO4minus and NaB (OH)40 in hydrothermal solutions using a new high-temperature sodium-selective glass electrode - Implications for boron isotopic fractionation. Chemical Geology, 124, p. 253-265. +# 95rob/hem Robie R.A., and Hemingway B.S., 1995. Thermodynamic properties of minerals and related substances at 298.15 K and 1 Bar (105 Pascals) pressure and at higher temperatures. U.S. Geol. Survey Bull., 2131, 461 pp. +# 95sho Shock, E.L., 1995, Organic acids in hydrothermal solution: Standard molal thermodynamic properties of carboxylic acids and estimates of dissociation constants at high temperatures and pressures: Amer. Jour. 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Talanta, 43, p. 1497 1509. +# 96gem GEMBOCHS, 1996, THERMODYNAMIC DATABASE: thermo.com.V8.R6.full, generated by GEMBOCHS.V2-Jewel.src.R6 03-dec-1996 16:55:04 +# 96hud/str Hudson Lamb D.L., Strydom C.A., and Potgieter J.H., 1996. The thermal dehydration of natural gypsum and pure calcium sulphate dihydrate (gypsum). Thermochimica Acta, 282/283, p. 483 492. +# 96kis/nav Kiseleva I., Navrotsky A., Belitskii I. A., and Fursenko B. A. (1996) Thermochemistry and phase equilibria in calcium zeolites. American Mineralogist 81(5-6), 658-667 +# 96pok/gou Pokrovski G., Gout R., Schott J., Zotov A. and Harrichoury J.C., 1996. Thermodynamic properties and stoichiometry of As (III) hydroxide complexes at hydrothermal conditions. Geochimica et Cosmochimica Acta, 60, 737-749 +# 96rou/hov Roux J. and Hovis G. L., 1996. Thermodynamic mixing models for muscovite-paragonite solutions based on solution calorimetric and phase equilibrium data. Journal of Petrology, 37, p. 1241-1254 +# 96su/har Su, C., and J.B. Harsh. 1996. Influence of soluble aluminosilicate complex formation on imogolite solubility determination. Geochim. Cosmochim. Acta 60:4275-4277. +# 97all/dol Allal K. M., Dolinger J.-C., and Martin G. (1997) Determination of thermodynamical data of calcium hydroxichloride. Revue de l'Institut Francais du Petrole 52(3), 361-368. +# 97apok/hel Pokrovskii V.A., and Helgeson H.C., 1997a. Thermodynamic properties of aqueous species and the solubilities of minerals at high pressures and temperatures: the system Al2O3 H2O KOH. Chemical Geology, 137, p. 221 242. +# 97asho/sas Shock, E.L., Sassani, D.C., Willis, M., and Sverjensky, D.A., 1997, Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes: Geochim. Cosmo. Acta, v. 61, no. 5, pp. 907-950. +# 97ben/dia Benezeth P., Diakonov I.I., Pokrovski G.S., Dandurand J.L., Schott J. and Khodakovsky I.L., 1997. Gallium speciation in aqueous solution. Experimental study and modelling: Part 2. Solubility of alpha-GaOOH in acidic solutions from 150 to 250 C and hydrolysis constants of gallium (III) to 300oC. Geochim. Cosmochim. Acta, 61, pp. 1345-1357 +# 97bon/hea Bond K. A., Heath T. G. and Tweed C. J., 1997. HATCHES: A Referenced Thermodynamic Database for Chemical Equilibrium Studies. Nirex Report NSS/R379 +# 97bpok/hel Pokrovskii V., and Helgeson H.C., 1997b. Calculation of the standard partial molal thermodynamic properties of KCl0 and activity coefficients of aqueous KC1 at temperatures and pressures to 1000 C and 5 kbar. Geochimica et Cosmochimica Acta, 61, p. 2175-2183. +# 97bsho/sas Shock, E.L., Sassani, D.C., and Betz, H., 1997, Uranium in geologic fluids: Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures: Geohim. Cosmo. Acta, v. 61, no. 20, pp. 4245-426 +# 97coo/alb Coombs, D.S., Alberti, A., Armbruster, T., Artioli, G., Colella, C., Galli, E., Grice, J.D., Liebau, F., Mandarino, J.A., Minato, H., Nickel, E.H., Passaglia, E., Peacor, D.R., Quartieri, S., Rinaldi, R., Ross, M., Sheppard, R.A., Tillmanns, E., Vealini, G., 1997. Recommended nomenclature for zeolite minerals - report of the subcommittee on zeolites of the international mineralogical association, commission on new minerals and mineral names. Canadian Mineralogist, 35, 1571-1606. +# 97cro Cromieres L., 1997. Selection de donnees thermodynamiques le cadmium, le mercure et le bore, et evaluation de leur manche. Technical report Andra C.RP.AMAT.97.043 +# 97csho/sas Shock, E.L., Sassani, D.C., and Betz, H., 1997, Uranium in geologic fluids: Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures: Geohim. Cosmo. Acta, v. 61, no. 20, pp. 4245-4266 +# 97dal/sho Dale, J.D., Shock, E.L., MacLeod, G., Aplin, A.C., and Larter, S.R., 1997, Standard partial molal properties of aqueous alkylphenols at high pressures and temperatures: Geochim. Cosmo. Acta, v. 61, no. 19, pp. 4017-4024. +# 97got Gottschalk M. (1997) Internally consistent thermodynamic data set for rock forming minerals in the system SiO2-TiO2-Al2O3-Fe2O3-CaO-MgO-FeO-K2O-Na2O-H2O-CO2: an alternative approach. European Journal of Mineralogy, 9, p. 175-223. +# 97mcc/sho McCollom, T.M., and Shock, E.L., 1997, Geochemical constraints on chemolithoautotrophic metabolism by microorganisms in seafloor hydrothermal systems: Geochim. Cosmo. Acta, v. 61, no. 20, pp. 4375-4391. +# 97pal/wes Palmer D.A., and Wesolowski D.J., 1997. Potentiometric measurements of the first hydrolysis quotient of magnesium(II) to 250 C and 5 molal ionic strength. J. Sol. Chem., 26, p. 217-232. +# 97rim Rimstidt D.J., 1997. Quartz solubility at low temperatures. Geochimica et Cosmochimica Acta, 61, p. 2553 2558. +# 97sho/sas Shock E.L., Sassani D.C., Willis M., and Sverjensky D.A., 1997. Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes. Geochim. Cosmo. Acta, 61, p. 907 950. +# 97smi/mar Smith R. M., Martell A. E., and Motekaitis R. J. (1997) NIST Critically Selected Stability Constants of Metal Complexes Database, Version 4.0. NIST Standard Reference Database 46. U.S. Department of Commerce +# 97sul/sew Suleimenov O.M., and Seward T.M., 1997. A spectrophotometric study of hydrogen sulphide ionisation in aqueous solutions to 350 C. Geochimica et Cosmochimica Acta, 61, p. 5187 5198. +# 97sve/sho Sverjensky, D.A., Shock, E.L., and Helgeson, H.C., 1997 Prediction of the thermodynamic properties of aqueous metal complexes to 1000 C and 5 kb: Geochim. Cosmo. Acta, v. 61, No. 7, pp. 1359-1412. +# 97tag/zot Tagirov B. R., Zotov A. V. and Akinfiev N. N., 1997. Experimental study of dissociation of HCl from 350 to 500 C and from 500 to 2500 bars: Thermodynamic properties of HCl (aq). Geochimica et Cosmochimica Acta, 61, 4267-4280 +# 97tay Taylor H.F.W. , 1997 Cement Chemistry, 2nd. Ed., Thomas Telford, London. +# 98adia I.I. Diakonov (1998) Thermodynamic properties of iron oxides and hydroxides. II. Estimation of the surface and bulk thermodynamic properties of ordered and disordered maghemite (gamma-Fe2O3). Eur. J. Mineral., 10(1), 17-29. +# 98arc Archer D.G., 1998. Thermodynamic Properties of Import to Environmental Processes and Remediation. I. Previous Thermodynamic Property Values for Cadmium and Some of Its Compounds. Journal of Physical and Chemical Reference Data, 27, p. 915 +# 98bal/nor Ball J.W. and Nordstrom D.K., 1998. Critical evaluation and selection of standard state thermodynamic properties for chromium metal and its aqueous ions, hydrolysis species, oxides and hydroxides. J. Chem. Eng. Data 43, p. 895-918. +# 98bar/pal Baron D. and Palmer C. D., 1998. Solubility of KFe(CrO4)2-2H2O at 4-75 C. Appl. Geochem., 12, pp. 961-973. +# 98bdia I.I. Diakonov (1998) Thermodynamic properties of iron oxides and hydroxides. III. Surface and bulk thermodynamic properties of lepidocrocite (gamma-FeOOH) to 500 K. Eur. J. Mineral., 10(1), 31-41. +# 98bre/lin Brennan, E.W., Lindsay, W.L. (1998) Reduction and oxidation effect on the solubility and transformation of iron oxides, Soil Sci. Soc. Am. J. 62, 930-937 +# 98cha Chase, M.W.J., 1998. NIST-JANAF Thermochemical Tables, Journal of Physical Chemistry Reference Data, Vol. 9, 4th Edition. National Institute of Standards and Technology, Washington DC, 1951 pp. +# 98fel/dix Felmy A.R., Dixon D.A., Rustad J.R., Mason M.J. and Onishi L.M., 1998. The Hydrolysis and Carbonate Complexation of Strontium and Calcium in Aqueous Electrolytes: Use of Molecular Modeling Calculations in the Development of Aqueous Thermodynamic Models. J. Chem. Thermodynamics, 30, p. 1103-1120 +# 98gam/kon Gamsjager H., Konigsberger E., and Preis W., 1998. Solubilities of metal carbonates. Pure and Appl. Chem., 70, p. 1913 1920. +# 98gla/tyr Glasser, F. P., Tyrer, M., Quillin, K., Ross, D., Pedersen, J., Goldthorpe, K., Bennett, D., and Atkins, M., 1998, The chemistry of blended cements and backfills intended for use in radioactive waste disposal: Research and development Technical Report P98, UK Environment Agency, 332 p. +# 98hol/pow Holland T.J.B., and Powell R., 1998. An internally consistent thermodynamic data set for phases of petrological interest. Journal of Metamorphic Geology, 16, p. 309 343. +# 98kin King D. W. (1998) Role of Carbonate Speciation on the Oxidation Rate of Fe(II) in Aquatic Systems. Environ. Sci. Technol. 32(19), 2997-3003. +# 98mer/roc Mercy M.A., Rock P.A., Casey W.H., and Mokarram M.M., 1998. Gibbs energies of formation for hydrocerussite [Pb(OH)2.(PbCO3)2(s)] and hydrozincite {[Zn(OH)2]3.(ZnCO3)2(s)} at 298 K and 1 bar from electrochemical cell measurements. American Mineralogist, 83, p. 739-745. +# 98ply/zha Plyasunova N. V., Zhang Y., and Muhammed M. (1998) Critical evaluation of thermodynamics of complex formation of metal ions in aqueous solutions. V. hydrolysis and hydroxo-complexes of Co2+ at 298.15 K. Hydrometallurgy 48(2), 153-169. +# 98pok/sch Pokrovski G.S. and Schott J., 1998. Thermodynamic properties of aqueous Ge(IV) hydroxide complexes from 25 to 350 C: Implications for the behavior of germanium and the Ge/Si ratio in hydrothermal fluids. Geochimica et Cosmochimica Acta, 62, 1631-1642 +# 98ras/eva RASMUSSEN G., EVANS B .W. and Kusmmn S.M. (1998): Low-temperature fayalite, greenalite, and minnesotaite from the Overlook gold deposit, Washington: phase relations in the system FeO-SiO2-H2O. Can. Mineral.36, 147-162 +# 98sal/pok Salvi S, Pokrovski G.S. and Schott J. 1998. Experimental investigation of aluminum-silica aqueous complexing at 300 C. Chemical Geology, 151, 51-67 +# 98sas/sho Sassani, D.C., and Shock, E.L., Solubility and Transport of Platinum-Group Elements in Supercritical fluids: Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures: Geohim. Cosmo. Acta, v. 61, no. 20, pp. 4245-4266. +# 98sav Savage, D., 1998, Zeolite occurrence, stability and behaviour, in Maqarin, analogue study, Phase III, Smellie, J. A. T., editor, SKB Report TR 98-04, v. 1, p. 281-307. +# 98zie/jon Ziemniak S.E., Jones M.E. and Combs K.E.S. 1998. Solubility and phase behaviour of Cr(III) oxides in alkaline media at elevated temperatures. J. Solution Chemistry, Vol. 27, N 1, p.33-66. +# 99aki/zot Akinfiev N. and Zotov A., 1999. Thermodynamic description of equilibria in mixed fluids (H2O-non-polar gas) over a wide range of temperature (25-700 C) and pressure (1-5000 bars). Geochimica et Cosmochimica Acta, 63, 2025-2041 +# 99all Allison Geoscience Consultants, Inc., HydroGeoLogic, Inc., 1999, MINTEQA2/PRODEFA2, a geochemical assessment model for environmental systems: User manual supplement for version 4.0., U.S. Environmental Protection Agency, 76 p. +# 99bot/bro Bothe JV, Brown PW (1999) The stabilities of calcium arsenates at 23 C. J Hazard Mater B 69:197-207 +# 99dav/phi Davison W., Phillips N., and Tabner B. J. (1999) Soluble iron sulfide species in natural waters: Reappraisal of their stoichiometry and stability constants. Aquatic Sciences - Research Across Boundaries 61(1), 23-43. +# 99dia/sch Diakonov I.I., Schott J., Martin F., Harrichourry J.C. and Escalier J., 1999. Iron(III) solubility and speciation in aqueous solutions. experimental study and modelling: part 1. hematite solubility from 60 to 300 C in NaOH-NaCl solutions and thermodynamic properties of Fe(OH)4-(aq) - Revised equation od state for the standard partial properties of ions and electrolytes. Geochimica et Cosmochimica Acta, Volume 63, Number 15, August 1999 , pp. 2247-2261(15) +# 99gra Grauer R., 1999. Solubility products of M(II) carbonates. Waste Management laboratory, PSI Bericht Nr. 99-04 January 1999 ISSN 1019-0643. +# 99kon/kon Konigsberger E., Konisberger L.C., and Gamsjager H., 1999. Low temperature thermodynamic model for the system Na2CO3 MgCO3 CaCO3 H2O. Geochimica et Cosmochimica Acta, 63, p. 3105-3119. +# 99lot/och Lothenbach B., Ochs M., Wanner H., and Yui M., 1999. Thermodynamic data for the speciation and solubility of Pd, Pb, Sn, Sb, Nb and Bi in aqueous solution. JNC TN8400 99 011. +# 99par/app Parkhurst D.L., and Appelo C.A.J., 1999. User's guide to Phreeqc (version 2)- a computer program for speciation, batch-reaction, one-dimensional transport, and inverse geochemical calculation. USGS WRI Report 99-4259, 312 pp. +# 99sav/sav Savenko V. S. and Savenko A. V. (1999) Solubility of cobalt(III) and the stability constant of the hydroxo complex Co(OH)30 in aqueous solution. Geochemistry International 37(4), 385-387. +# 99sch/bar Schoonen M.A.A, and Barnes H.L., 1988. An approximation of the second dissociation constant for H2S. Geochim. Cosmo. Acta, 52, p. 649-654. +# 99sch/nav Schoenitz, M., and Navrotsky, A., 1999, Enthalpy of Formation of Katoite Ca3Al2[(OH)4]3: Energetics of the Hydrogarnet Substitution. American Mineralogist, v. 84, p.389-391 +# 99wan/tes Wang F., and Tessier A., 1999. Cadmium Complexation with Bisulfide. Environ. Sci. Technol., 33, p. 4270 4277. +# 99yun/glu Yungman V.S., and Glusko V.P., 1999. Thermal constants of substances. Wiley, Begell House, New York. +# CODATA87 Garvin D., Parker V.B and White H.J., 1987. CODATA Series on Thermodynamic Properties, Hemisphere, Washington, DC. +# NIST46.4 NIST (1997) Critical stability constants of metal complexes database, NIST Standard Reference Database 46, v4.0. Website: http://www.nist.gov/srd/nist46.htm +# Piantone, pers. Comm.Piantone, pers. Comm., 2005 +# slop98 GEOPIG., 1998. Slop98.dat, http://geopig.asu.edu/supcrt_data.html, Washington University. +# 17abla Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR. +# 15bla/vie Blanc, P., Vieillard, P., Gailhanou, H., Gaboreau, S., Gaucher, E.C., Fialips, C.I., Made, B., Giffaut, E., 2015. A generalized model for predicting the thermodynamic properties of clay minerals. American Journal of Science 315, 734-780. +# 17bbla Blanc P., 2017 D3E/BGE N 2017-077 (Compte-rendu de reunion), 17 p. +# 16bla Blanc P., (2016) Biomore WP1 progress report +# 17roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited +# 07pow/bro Powell, K.J., Brown, P.L., Byrne, R.H., Gadja, T., Hefter, G., Sjoberg, S., Wanner, H., 2007. Chemical speciation of environmentally significant metals with inorganic ligands Part 2 : The Cu[2+]-OH[-], Cl[-], CO[3][2-], SO[4][2-], and PO[4][3-] systems : (IUPAC Technical Report). Pure and applied chemistry, USA. +# 00pui Puigdomenech, I., 2000. Thermodynamic data for copper: implications for the corrosion of copper under repository conditions, SKB report. SKB/Swedish Nuclear Fuel and Waste Management, p. 96. +# 09xio Xiong, Y., 2009. The aqueous geochemistry of thallium: speciation and solubility of thallium in low temperature systems. Environmental Chemistry 6, 441-451. +# 18nea NEA, 2018. Forthcoming TDB selection on cement minerals +# 18sig SIGARRR, 2018. Forthcoming results from the project. +# unp unpublished data +# 03ald/gan Alderighi, L., Gans, P., Midollini, S., Vacca, A., 2003. Co-ordination chemistry of the methylmercury(II) ion in aqueous solution: a thermodynamic investigation. Inorganica Chimica Acta 356, 8-18. +# 98cha/kru Chatterjee, N.D., Kruger, R., Haller, G., Olbricht, W., 1998. The Bayesian approach to an internally consistent thermodynamic database: theory, database, and generation of phase diagrams. Contributions to Mineralogy and Petrology 133, 149-168. +# 12coo/oli Cook, W.G., Olive, R.P., 2012. Pourbaix diagrams for the nickel-water system extended to high-subcritical and low-supercritical conditions. Corrosion Science 58, 284-290. +# 05gam/bug Gamsjager, H., Bugajski, J., Gajda, T., Lemire, R., 2005. Chemical Thermodynamics of Nickel. Elsevier Science. +# 04got Gottschalk, M., 2004. Thermodynamic Properties of Zoisite, Clinozoisite and Epidote. Reviews in Mineralogy and Geochemistry 56, 83-124. +# 11pal/ben Palmer, D.A., Benezeth, P., Wesolowski, D.J., 2011. Solubility of Nickel Oxide and Hydroxide in Water, 14th International Conference on the Properties of Water and Steam, pp. 264-269. +# 10pal/gam Palmer, D.A., Gamsjager, H., 2010. Solubility measurements of crystalline beta-Ni(OH)2 in aqueous solution as a function of temperature and pH. Journal of Coordination Chemistry 63, 2888-2908. +# 97ply/wan Plyasunova, N.V., Wang, M., Zhang, Y., Muhammed, M., 1997. Critical evaluation of thermodynamics of complex formation of metal ions in aqueous solutions II. Hydrolysis and hydroxo-complexes of Cu2+ at 298.15 K. Hydrometallurgy 45, 37-51. +# 05pow/bro Powell, K.J., Brown, P.L., Byrne, R.H., Gajda, T., Hefter, G., Sjoberg, S., Wanner, H., 2005. Chemical speciation of environmentally significant heavy metals with inorganic ligands. Part 1: The Hg2+- Cl-, OH-, CO32-, SO42-, and PO43- aqueous systems (IUPAC Technical Report). Pure and Applied Chemistry 77, 739-800. +# 63sch/wid Schwarzenbach, G., Widmer, M., 1963. Die loslichkeit von metallsulfiden I. schwarzes quecksilbersulfid. Helvetica chimica acta 46, 2613-2628. +# 11sky Skyllberg, U., 2011. Chemical Speciation of Mercury in Soil and Sediment, Environmental Chemistry and Toxicology of Mercury. John Wiley and Sons, Inc., pp. 219-258. +# 01sme/fra Smelik, E.A., Franz, G., Navrotsky, A., 2001. A calorimetric study of zoisite and clinozoisite solid solutions. American Mineralogist 86, 80-91. +# 13ste/ben Stefansson, A., Benezeth, P., Schott, J., 2013. Carbonic acid ionization and the stability of sodium bicarbonate and carbonate ion pairs to 200 C - A potentiometric and spectrophotometric study. Geochimica et Cosmochimica Acta 120, 600-611. +# 96stu/mor Stumm, W., Morgan, J.J., 1996. Aquatic chemistry: chemical equilibria and rates in natural waters. Wiley. +# 02wal/pre Wallner, H., Preis, W., Gamsjager, H., 2002. Solid-solute phase equilibria in aqueous solutions: XV [1]. Thermodynamic analysis of the solubility of nickel carbonates. Thermochimica acta 382, 289-296. +# 07gre/per Green, D., Perry, R., 2007. Perry's Chemical Engineers' Handbook, Eighth Edition. McGraw-Hill Education. +# 09hon Honerlage, B., 2009. CuF: lattice constants, in: Roessler, U. (Ed.), New Data and Updates for I-VII, III-V, III-VI and IV-VI Compounds. Springer Berlin Heidelberg, Berlin, Heidelberg, pp. 149-149. +# 96dia/sch Diakonov, I.I., Schott, J., Martin, F., Harrichourry, J.-C., Escalier, J., 1999. Iron (III) solubility and speciation in aqueous solutions. experimental study and modelling: part 1. hematite solubility from 60 to 300 C in NaOH-NaCl solutions and thermodynamic properties of Fe (OH) 4minus(aq). Geochimica et Cosmochimica Acta 63, 2247-2261. +# 17gai/vie Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry. + +END diff --git a/OtherDatabases/THEREDA_2020_PHRQ.dat b/OtherDatabases/THEREDA_2020_PHRQ.dat new file mode 100644 index 00000000..ab7f5160 --- /dev/null +++ b/OtherDatabases/THEREDA_2020_PHRQ.dat @@ -0,0 +1,21167 @@ +######################################### +# Date: 2020-10-22 +# Time: 09:47:13 +# Exporter-Version: V1.6[2020-08-31] +# Polythermal data: yes +######################################### + +SOLUTION_MASTER_SPECIES +# +#element species alk gfw gfw_element +# +E e- 0.00 0.000000 0.000549 +H H+ 0.00 1.007390 1.007940 +Pu Pu+4 0.00 244.060600 244.062800 +Si Si(OH)4 0.00 96.114900 28.085500 +Tc TcO4- 0.00 162.904400 98.906300 +C CO3-2 0.00 60.010000 12.010700 +Al Al(OH)4- 0.00 95.011400 26.981539 +Cl Cl- 0.00 35.454000 35.453000 +Cs Cs+ 0.00 132.904903 132.905452 +Na Na+ 0.00 22.989221 22.989769 +Ca Ca+2 0.00 40.077000 40.078000 +Sr Sr+2 0.00 87.620000 87.620000 +U UO2+2 0.00 270.026600 238.028910 +Np Np+4 0.00 237.046000 237.048200 +Se SeO4-2 0.00 142.960000 78.960000 +Th Th+4 0.00 232.035870 232.038060 +Am Am+3 0.00 243.059800 243.061400 +Cm Cm+3 0.00 247.068800 247.070400 +Nd Nd+3 0.00 144.240000 144.242000 +O H2O 0.00 18.015300 15.999400 +P PO4-3 0.00 94.973000 30.973762 +S SO4-2 0.00 96.064000 32.065000 +Mg Mg+2 0.00 24.304000 24.305000 +K K+ 0.00 39.097800 39.098300 +H(1) H+ 0.00 1.007390 1.007940 +Pu(4) Pu+4 0.00 244.060600 244.062800 +Si(4) Si(OH)4 0.00 96.114900 28.085500 +Tc(7) TcO4- 0.00 162.904400 98.906300 +C(4) CO3-2 0.00 60.010000 12.010700 +Al(3) Al(OH)4- 0.00 95.011400 26.981539 +Cl(-1) Cl- 0.00 35.454000 35.453000 +Cs(1) Cs+ 0.00 132.904903 132.905452 +Na(1) Na+ 0.00 22.989221 22.989769 +Ca(2) Ca+2 0.00 40.077000 40.078000 +Sr(2) Sr+2 0.00 87.620000 87.620000 +U(6) UO2+2 0.00 270.026600 238.028910 +Np(4) Np+4 0.00 237.046000 237.048200 +Se(6) SeO4-2 0.00 142.960000 78.960000 +Th(4) Th+4 0.00 232.035870 232.038060 +Am(3) Am+3 0.00 243.059800 243.061400 +Cm(3) Cm+3 0.00 247.068800 247.070400 +Nd(3) Nd+3 0.00 144.240000 144.242000 +O(-2) H2O 0.00 18.015300 15.999400 +P(5) PO4-3 0.00 94.973000 30.973762 +S(6) SO4-2 0.00 96.064000 32.065000 +Mg(2) Mg+2 0.00 24.304000 24.305000 +K(1) K+ 0.00 39.097800 39.098300 +O(0) O2 0.00 31.998800 15.999400 +Se(4) SeO3-2 0.00 126.960000 78.960000 +Np(5) NpO2+ 0.00 269.046500 237.048200 +U(4) U+4 0.00 238.026720 238.028910 +Tc(4) TcO(OH)2 0.00 148.920400 98.906300 + +SOLUTION_SPECIES + +####### PrimaryMaster Species ######## +e- = e- + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = 0 J mol-1, calculation mode CGHF + # DFH298 = 0 J mol-1, Definition/Convention + # S298 = 130.68 J mol-1 K-1, COX/WAG1989 + + +H+ = H+ + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = 0 J mol-1, GUI/FAN2003 + # DFH298 = 0 J mol-1, GUI/FAN2003 + # S298 = 0 J mol-1 K-1, GUI/FAN2003 + + +Pu+4 = Pu+4 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -477988 J mol-1, GUI/FAN2003 + # DFH298 = -539895 J mol-1, GUI/FAN2003 + # S298 = -414.53709542177 J mol-1 K-1, calculation mode CGHF + + +Si(OH)4 = Si(OH)4 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -1309183.385335 J mol-1, calculation mode CGHF + # DFH298 = -1461723.2163 J mol-1, GUN/ARN2000 + # S298 = 178.8529 J mol-1 K-1, GUN/ARN2000 + + +TcO4- = TcO4- + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -637405.8175 J mol-1, calculation mode CGHF + # DFH298 = -729400 J mol-1, GUI/FAN2003 + # S298 = 199.6 J mol-1 K-1, GUI/FAN2003 + + +CO3-2 = CO3-2 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -527899.7738 J mol-1, calculation mode CGHF + # DFH298 = -675230 J mol-1, GUI/FAN2003 + # S298 = -50 J mol-1 K-1, GUI/FAN2003 + + + # pcon description (Al(OH)4<->): Recalculated from data in [HUM/BER2002] +Al(OH)4- = Al(OH)4- + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -1305708.60805 J mol-1, calculation mode CGHF + # DFH298 = -1500845.696 J mol-1, HUM/BER2002 + # S298 = 110.811 J mol-1 K-1, HUM/BER2002 + + +Cl- = Cl- + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -131218.368925 J mol-1, calculation mode CGHF + # DFH298 = -167080 J mol-1, GUI/FAN2003 + # S298 = 56.6 J mol-1 K-1, GUI/FAN2003 + + +Cs+ = Cs+ + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -291455.4115 J mol-1, calculation mode CGHF + # DFH298 = -258000 J mol-1, GRE/FUG1992 + # S298 = 132.1 J mol-1 K-1, GRE/FUG1992 + + +Na+ = Na+ + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -261952.8935 J mol-1, calculation mode CGHF + # DFH298 = -240340 J mol-1, GUI/FAN2003 + # S298 = 58.45 J mol-1 K-1, GUI/FAN2003 + + +Ca+2 = Ca+2 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -552806.1535 J mol-1, calculation mode CGHF + # DFH298 = -543000 J mol-1, GUI/FAN2003 + # S298 = -56.2 J mol-1 K-1, GUI/FAN2003 + + +Sr+2 = Sr+2 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -563863.562 J mol-1, calculation mode CGHF + # DFH298 = -550900 J mol-1, GRE/FUG1992 + # S298 = -31.5 J mol-1 K-1, GRE/FUG1992 + + +UO2+2 = UO2+2 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -952550.7132 J mol-1, calculation mode CGHF + # DFH298 = -1019000 J mol-1, GUI/FAN2003 + # S298 = -98.2 J mol-1 K-1, GUI/FAN2003 + + +Np+4 = Np+4 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -491773.6565 J mol-1, calculation mode CGHF + # DFH298 = -556022 J mol-1, GUI/FAN2003 + # S298 = -426.39 J mol-1 K-1, GUI/FAN2003 + + +SeO4-2 = SeO4-2 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -439485.00165 J mol-1, calculation mode CGHF + # DFH298 = -603500 J mol-1, OLI/NOL2005 + # S298 = 32.965 J mol-1 K-1, OLI/NOL2005 + + +Th+4 = Th+4 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -704782.603 J mol-1, calculation mode CGHF + # DFH298 = -768700 J mol-1, RAN/FUG2008 + # S298 = -423.1 J mol-1 K-1, RAN/FUG2008 + + +Am+3 = Am+3 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -598697.703 J mol-1, calculation mode CGHF + # DFH298 = -616700 J mol-1, GUI/FAN2003 + # S298 = -201 J mol-1 K-1, GUI/FAN2003 + + +Cm+3 = Cm+3 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -595936.289 J mol-1, calculation mode CGHF + # DFH298 = -615000 J mol-1, FUG/OET1976 + # S298 = -188 J mol-1 K-1, FUG/OET1976 + + +Nd+3 = Nd+3 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -671698.033 J mol-1, calculation mode CGHF + # DFH298 = -696200 J mol-1, WAG/EVA1982 + # S298 = -206.7 J mol-1 K-1, WAG/EVA1982 + + +H2O = H2O + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -237140.3161 J mol-1, calculation mode CGHF + # DFH298 = -285830 J mol-1, COX/WAG1989 + # S298 = 69.95 J mol-1 K-1, COX/WAG1989 + + +PO4-3 = PO4-3 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -1025491.3104 J mol-1, calculation mode CGHF + # DFH298 = -1284400 J mol-1, GUI/FAN2003 + # S298 = -220.97 J mol-1 K-1, GUI/FAN2003 + + +SO4-2 = SO4-2 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -744004.4953 J mol-1, calculation mode CGHF + # DFH298 = -909340 J mol-1, GUI/FAN2003 + # S298 = 18.5 J mol-1 K-1, GUI/FAN2003 + + +Mg+2 = Mg+2 + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -455375.1315 J mol-1, calculation mode CGHF + # DFH298 = -467000 J mol-1, GUI/FAN2003 + # S298 = -137 J mol-1 K-1, GUI/FAN2003 + + +K+ = K+ + log_k 0.000 + # value not set in THEREDA + # ref. state data + # DFG298 = -282509.559 J mol-1, calculation mode CGHF + # DFH298 = -252140 J mol-1, GUI/FAN2003 + # S298 = 101.2 J mol-1 K-1, GUI/FAN2003 + + + +####### SecondaryMaster Species ######## + + +2.00000000 H+ +2.00000000 e- = 1 H2 + log_k -3.106 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = 17729.676491993 J mol-1, calculation mode CGHF + # DFH298 = -4098.4347717033 J mol-1, calculation mode CR + # S298 = 57.468156083528 J mol-1 K-1, calculation mode CR + + -analytical_expression -52.9503 0 2400.9753 16.889231398602 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 353.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Recalculated from equation 2 at page 1 of YOU/BAT1981: + # ln(x(H2))=-48.1611+55.2845/(T/100K)+16.8893ln(T/100K) + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 52.9503 ; b = 0 ; c = 0 ; d = -2400.9753 ; e = 0 ; f = -7.3349 + # LOGKT value reference: YOU/BAT1981 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -45966.352264292 1013.7264395431 -140.42568335599 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -45966.352264292 1013.7264395431 -140.42568335599 0 0 0 + + +2.00000000 H2O -4.00000000 H+ -4.00000000 e- = 1 O2 + log_k -85.981 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CF + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Moog + # ref. state data + # DFG298 = 0 J mol-1, calculation mode CGHF + # DFH298 = 0 J mol-1, Definition/Convention + # S298 = 205.152 J mol-1 K-1, COX/WAG1989 + + -analytical_expression -44.418370085623 0 -26728.831115858 19.433219512746 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 6, 6, 6 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -44.418370085623 ; b = 0 ; c = 0 ; d = -26728.831115858 ; e = 0 ; f = 8.43974 + # Editor: Moog + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 571660 -326.612 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 97379.367799999 -326.612 0 0 0 0 + + -1.00000000 H2O +1.00000000 SeO4-2 +2.00000000 H+ +2.00000000 e- = 1 SeO3-2 + log_k 28.039 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CF + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -362392.37305 J mol-1, calculation mode CGHF + # DFH298 = -507160 J mol-1, OLI/NOL2005 + # S298 = -5.055 J mol-1 K-1, OLI/NOL2005 + + -analytical_expression -5.1580405926442 0 9897.6922724066 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 6, 6, 6 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -5.1580405926442 ; b = 0 ; c = 0 ; d = 9897.6922724066 ; e = 0 ; f = 0 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -189490 98.75 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -391834.68555 98.75 0 0 0 0 + + +2.00000000 H2O -4.00000000 H+ +1.00000000 Np+4 -1.00000000 e- = 1 NpO2+ + log_k -10.212 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CF + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Marquardt + # ref. state data + # DFG298 = -907765.1256 J mol-1, calculation mode CGHF + # DFH298 = -978181 J mol-1, GUI/FAN2003 + # S298 = -45.904 J mol-1 K-1, GUI/FAN2003 + + + # pcon description (U<4+>): 4H<+>+UO2<2+>+2e<-> = 2H2O+U<4+> + -2.00000000 H2O +4.00000000 H+ +1.00000000 UO2+2 +2.00000000 e- = 1 U+4 + log_k 9.038 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: 4H<+>+UO2<2+>+2e<-> = 2H2O+U<4+>; original value 9.038+-0.041 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -529859.36487545 J mol-1, calculation mode CRLOGK + # DFH298 = -591200 J mol-1, GUI/FAN2003 + # S298 = -416.89749832149 J mol-1 K-1, calculation mode CGHF + + + -1.00000000 H2O +4.00000000 H+ +1.00000000 TcO4- +3.00000000 e- = 1 TcO(OH)2 + log_k 29.429 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: RAR/RAN1999 + # Editor: Marquardt + # ref. state data + # DFG298 = -568247.47032792 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +####### Product Species ######## + +1.00000000 Am+3 +2.00000000 Cl- = 1 AmCl2+ + log_k -0.740 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # data description: value calculated from a selected standard potential by NEA + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -856910.48974712 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +2.00000000 H2O -2.00000000 H+ = 1 Am(OH)2+ + log_k -15.100 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -986786.90053312 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +1.00000000 H2O -1.00000000 H+ = 1 Am(OH)+2 + log_k -7.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -794740.11647738 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +3.00000000 H2O -3.00000000 H+ = 1 Am(OH)3 + log_k -26.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1160567.9500899 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +1.00000000 SO4-2 = 1 Am(SO4)+ + log_k 3.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1361538.737002 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +2.00000000 SO4-2 = 1 Am(SO4)2- + log_k 3.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2107826.4491144 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 Cl- +1.00000000 Cm+3 = 1 CmCl2+ + log_k -0.740 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -854149.07574712 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Cl- +1.00000000 Cm+3 = 1 CmCl+2 + log_k 0.240 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -728524.58801242 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Cm+3 +2.00000000 H2O -2.00000000 H+ = 1 Cm(OH)2+ + log_k -15.100 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -984025.48653312 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Cm+3 +1.00000000 H2O -1.00000000 H+ = 1 Cm(OH)+2 + log_k -7.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -791978.70247738 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Cm+3 +3.00000000 H2O -3.00000000 H+ = 1 Cm(OH)3 + log_k -26.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1157806.5360899 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Cm+3 +1.00000000 SO4-2 = 1 Cm(SO4)+ + log_k 3.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1358777.323002 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Cm+3 +2.00000000 SO4-2 = 1 Cm(SO4)2- + log_k 3.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Logk298 was deduced from experimental Am and Cm data for a overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2105065.0351144 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 SO4-2 +1.00000000 U+4 = 1 U(SO4)+2 + log_k 9.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 4, 2, 2 + # data description: assumed to be identical with value für the corresponding Np(IV) species; for THEREDA selected from + # reason of consistency with Pitzer parameters of [RAI/RAO1999] + # LOGK298 value reference: RAI/RAO1999 + # Editor: Richter + # ref. state data + # DFG298 = -1325236.2384537 J mol-1, calculation mode CRLOGK + # DFH298 = -1492540 J mol-1, calculation mode CR + # S298 = -199.26177304276 J mol-1 K-1, calculation mode CR + + + +2.00000000 SO4-2 +1.00000000 U+4 = 1 U(SO4)2 + log_k 11.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 4, 2, 2 + # data description: assumed to be identical with value für the corresponding Np(IV) species; for THEREDA selected from + # reason of consistency with Pitzer parameters of [RAI/RAO1999] + # LOGK298 value reference: RAI/RAO1999 + # Editor: Richter + # ref. state data + # DFG298 = -2084652.4472372 J mol-1, calculation mode CRLOGK + # DFH298 = -2377180 J mol-1, calculation mode CR + # S298 = -46.226488965761 J mol-1 K-1, calculation mode CR + + + # pcon description (H2PO4<->): original equation: H<+>+HPO4<2->=H2PO4<->, original value 7.212+-0.013 + +2.00000000 H+ +1.00000000 PO4-3 = 1 H2PO4- + log_k 19.562 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: H<+>+HPO4<2->=H2PO4<->, original value 7.212+-0.013 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Scharge + # ref. state data + # DFG298 = -1137152.3909 J mol-1, calculation mode CGHF + # DFH298 = -1302600 J mol-1, GUI/FAN2003 + # S298 = 92.5 J mol-1 K-1, GUI/FAN2003 + + + +1.00000000 Am+3 +1.00000000 Ca+2 +3.00000000 H2O -3.00000000 H+ = 1 Ca(Am(OH)3)+2 + log_k -26.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1712803.2993868 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (UO2(PO4)<->): currently no Pitzer parameters available but species nevertheless necessary for modelling + +1.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(PO4)- + log_k 13.230 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: no Pitzer parameters available, but species is necessary and important for modeling + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2053559.4196691 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + # pcon description (UO2[SiO(OH)3]<+>): currently no Pitzer parameters available but species nevertheless necessary for modelling + -1.00000000 H+ +1.00000000 Si(OH)4 +1.00000000 UO2+2 = 1 UO2(SiO(OH)3)+ + log_k -1.840 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: no Pitzer parameters available, but species is necessary and important for modeling + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2251231.3011981 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (H3PO4<0>): original equation: H<+>+H2PO4<->=H3PO4<0>, original value 8480+-600 + +3.00000000 H+ +1.00000000 PO4-3 = 1 H3PO4 + log_k 21.702 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: H<+>+H2PO4<->=H3PO4<0>, original value 2.140+-0.030 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Scharge + # ref. state data + # DFG298 = -1149367.238555 J mol-1, calculation mode CRLOGK + # DFH298 = -1294120 J mol-1, calculation mode CR + # S298 = 161.91035944108 J mol-1 K-1, calculation mode CR + + + +2.00000000 CO3-2 +1.00000000 Cm+3 = 1 Cm(CO3)2- + log_k 12.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: LogK298 was deduced from experimental Am and Cm data combined in an overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1725369.5787989 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 CO3-2 +1.00000000 Cm+3 = 1 Cm(CO3)3-3 + log_k 15.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: LogK298 was deduced from experimental Am and Cm data combined in an overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2265256.2408638 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +4.00000000 CO3-2 +1.00000000 Cm+3 = 1 Cm(CO3)4-5 + log_k 13.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: NEC/FAN1998 + # Editor: Marquardt + # ref. state data + # DFG298 = -2781739.9306019 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +1.00000000 CO3-2 = 1 Am(CO3)+ + log_k 8.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1172261.8130473 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +2.00000000 CO3-2 = 1 Am(CO3)2- + log_k 12.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1728130.9927989 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +3.00000000 CO3-2 = 1 Am(CO3)3-3 + log_k 15.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2268017.6548638 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +4.00000000 H2O -4.00000000 H+ +1.00000000 Th+4 = 1 Th(OH)4 + log_k -17.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: RAN/FUG2008 + # Editor: Marquardt + # ref. state data + # DFG298 = -1554023.936062 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 CO3-2 +3.00000000 H2O -3.00000000 H+ +1.00000000 Th+4 = 1 Th(OH)3(CO3)- + log_k -1.720 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 3 + # data description: Original reaction: ThO2(am) + H<+> + H2O + CO3<2-> = Th(OH)3(CO3)<-> logK = 6.78; FEL/RAI1997 + # Simplified chemical model according to FEL/RAI1997 or Th(OH)4(am) + CO3<2-> = Th(OH)3(CO3)<-> + + # OH<->; log K = -7.22, MAR/GAO2014 + # LOGK298 value reference: MAR/GAO2014 + # Editor: Marquardt + # ref. state data + # DFG298 = -1934285.4928068 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +4.00000000 H2O -4.00000000 H+ +1.00000000 U+4 = 1 U(OH)4 + log_k -10.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: original equation: 4OH<->+U<4+> = U(OH)4<0>; original value 46.000+-1.400; necessary for a wide pH + # range to describe the solubility; questionable whether the based measured metal concentrations + # (<10E-8M) come from mononuclear species + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1421340.2089663 J mol-1, calculation mode CRLOGK + # DFH298 = -1624637.9605663 J mol-1, calculation mode CGHF + # S298 = 40 J mol-1 K-1, GUI/FAN2003 + + + +1.00000000 Pu+4 +1.00000000 SO4-2 = 1 Pu(SO4)+2 + log_k 6.874 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Original reaction: HSO4<-> + Pu<4+> --> H<+> + Pu(SO4)<2+>; logK=4.91 (GUI/FAN2003); Recalculated + # considering: H+ + SO4-2 = HSO4- logK = 1.9641 [THEREDA] + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1261230.1470247 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 CO3-2 +2.00000000 H2O -2.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)2(CO3)2-2 + log_k 18.240 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: Simplified chemical model according to RAI/HES1999 Original reaction: Pu<4+> + 2 CO2<2-> + 2 OH<-> = + # Pu(OH)2(CO3)2<2->; log K = 44.76; RAI/HES1999 + # LOGK298 value reference: RAI/HES1999a + # Editor: Marquardt + # ref. state data + # DFG298 = -2112182.866444 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 H2O -3.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)3+ + log_k -2.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1176280.4516289 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +4.00000000 H2O -4.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)4 + log_k -8.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1378030.9071372 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 H2O -2.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)2+2 + log_k 0.600 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -955693.45741855 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 U+4 = 1 U(OH)+3 + log_k -0.540 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -763917.33827875 J mol-1, calculation mode CRLOGK + # DFH298 = -830119.61101049 J mol-1, calculation mode CR + # S298 = -199.94749832149 J mol-1 K-1, calculation mode CR + + + +1.00000000 CO3-2 +1.00000000 UO2+2 = 1 UO2(CO3) + log_k 9.940 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1537188.4247873 J mol-1, calculation mode CRLOGK + # DFH298 = -1689230 J mol-1, calculation mode CR + # S298 = 58.86982910505 J mol-1 K-1, calculation mode CR + + + # pcon description (Np(CO3)5<6->): LOGK298 (original reaction): -1.070 + +5.00000000 CO3-2 +1.00000000 Np+4 = 1 Np(CO3)5-6 + log_k 35.610 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -3334535.902221 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Np(OH)4<0>): LOGK298 = 47.7 for the original reaction + +4.00000000 H2O -4.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)4 + log_k -8.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 2 + # LOGK298 value reference: NEC/KIM2001 + # Editor: Marquardt + # ref. state data + # DFG298 = -1392958.1720434 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Np(OH)2(CO3)2<2->): LOGK295 = -4.44 for the original reaction + +2.00000000 CO3-2 +2.00000000 H2O -2.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)2(CO3)2-2 + log_k 16.950 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: RAI/HES1999 + # Editor: Marquardt + # ref. state data + # DFG298 = -2118605.1487241 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (NpCl<3+>): Pitzer parameters are not available or this species. However, the lack of these ion interaction + # parameters has no effect on calculations performed under repository-relevant pH conditions + # (near-neutral to alkaline) + +1.00000000 Cl- +1.00000000 Np+4 = 1 NpCl+3 + log_k 1.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -631554.08847138 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)+3 + log_k 0.550 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -732053.39571701 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Np(OH)3<+>): LOGK298 = 39.2 for the original reaction + +3.00000000 H2O -3.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)3+ + log_k -2.800 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 3, 2 + # data description: Estimated value from correlations and with electrostatic model by NEC/KIM2000 + # LOGK298 value reference: NEC/KIM2001 + # Editor: Marquardt + # ref. state data + # DFG298 = -1187212.0871134 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 H2O -2.00000000 H+ +1.00000000 Np+4 = 1 Np(OH)2+2 + log_k 0.350 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -968052.10341082 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 CO3-2 +1.00000000 UO2+2 = 1 UO2(CO3)2-2 + log_k 16.610 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2103160.8389336 J mol-1, calculation mode CRLOGK + # DFH298 = -2350960 J mol-1, calculation mode CR + # S298 = 181.84515882375 J mol-1 K-1, calculation mode CR + + + +1.00000000 Am+3 +1.00000000 Cl- = 1 AmCl+2 + log_k 0.240 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # data description: value calculated from a selected standard potential by NEA + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -731286.00201242 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +4.00000000 H2O -4.00000000 H+ = 1 Am(OH)4- + log_k -40.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 3 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1314941.6567416 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +2.00000000 Ca+2 +4.00000000 H2O -4.00000000 H+ = 1 Ca2(Am(OH)4)+3 + log_k -37.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -2440532.1108498 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 Ca+2 +1.00000000 Cm+3 +4.00000000 H2O -4.00000000 H+ = 1 Ca2(Cm(OH)4)+3 + log_k -37.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -2437770.6968498 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Am+3 +3.00000000 Ca+2 +6.00000000 H2O -6.00000000 H+ = 1 Ca3(Am(OH)6)+3 + log_k -60.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -3333479.9088232 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 Ca+2 +1.00000000 Cm+3 +6.00000000 H2O -6.00000000 H+ = 1 Ca3(Cm(OH)6)+3 + log_k -60.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -3330718.4948232 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Ca+2 +1.00000000 Cm+3 +3.00000000 H2O -3.00000000 H+ = 1 Ca(Cm(OH)3)+2 + log_k -26.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1710041.8853868 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 CO3-2 +1.00000000 UO2+2 = 1 UO2(CO3)3-4 + log_k 21.840 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2660913.6725553 J mol-1, calculation mode CRLOGK + # DFH298 = -3083890 J mol-1, calculation mode CR + # S298 = 38.445943384991 J mol-1 K-1, calculation mode CR + + + +1.00000000 CO3-2 +1.00000000 NpO2+ = 1 NpO2(CO3)- + log_k 4.962 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1463988.2039574 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 CO3-2 +1.00000000 NpO2+ = 1 NpO2(CO3)3-5 + log_k 5.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Original equation: NpO2(CO3)2<3-> + CO2<2-> = NpO2(CO3)3<5-> log K = -1.034 +- 0.110 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2522858.6781701 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 CO3-2 +1.00000000 NpO2+ = 1 NpO2(CO3)2-3 + log_k 6.534 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Original equation: NpO2CO3<-> + CO2<2-> = NpO2(CO3)2<3-> log K = 1.572 +- 0.083 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2000861.01983 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (UO2(HPO4)<0>): currently no Pitzer parameters available but species nevertheless necessary for modelling + +1.00000000 H+ +1.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(HPO4) + log_k 19.590 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: original equation: HPO4<2-> + UO2<2+> = UO2(HPO4)<0>, original value 7.240+-0.260; no Pitzer + # parameters available, but species is necessary and important for modeling + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2089862.5669857 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + # pcon description (UO2(H3PO4)<2+>): currently no Pitzer parameters available but species nevertheless necessary for modelling + +3.00000000 H+ +1.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(H3PO4)+2 + log_k 22.462 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: original equation: H3PO4<0> + UO2<2+> = UO2H3PO4<2+>, original value 0.760+-0.150; no Pitzer + # parameters available, but species is necessary and important for modeling + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2106256.0636985 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + +4.00000000 H+ +2.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(H2PO4)2 + log_k 43.044 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: original equation: 2H3PO4<0> + UO2<2+> = 2H+ + UO2(H2PO4)2<0>, original value 0.640+-0.110; no + # Pitzer parameters available, but species is necessary and important for modeling + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3249230.2951789 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + +1.00000000 Pu+4 +2.00000000 SO4-2 = 1 Pu(SO4)2 + log_k 11.110 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: 2 HSO4<-> + Pu<4+> = 2 H<+> + Pu(SO4)2<0>; log K = 7.180 +- 0.320; (GUI/FAN2003); Recalculated + # considering: H+ + SO4-2 = HSO4- logK = 1.9641 [Thereda] + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2029413.3375635 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +4.00000000 CO3-2 +1.00000000 Pu+4 = 1 Pu(CO3)4-4 + log_k 37.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2800784.650344 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +5.00000000 CO3-2 +1.00000000 Pu+4 = 1 Pu(CO3)5-6 + log_k 35.650 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -3320978.5674023 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (PuCl<3+>): No Pitzer parameters have been selected, because there are no experimental data available.The lack + # of these ion interaction parameters has no effect on calculations performed under + # repository-relevant pH conditions (near-neutral to alkaline). + +1.00000000 Cl- +1.00000000 Pu+4 = 1 PuCl+3 + log_k 1.800 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -619480.84458065 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (NpO2(CO3)2(OH)<4->): No Pitzer parameters available, but species important for modelling at high pH values and high CO2 + # partial pressures + +2.00000000 CO3-2 +1.00000000 H2O -1.00000000 H+ +1.00000000 NpO2+ = 1 NpO2(CO3)2(OH)-4 + log_k -5.306 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: original reaction: NpO2(CO3)3<5-> + OH<-> = NpO2(CO3)2OH<4-> + CO3<2->, logK298 = 3.195 +- 1.164 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2170418.1182839 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 NpO2+ = 1 NpO2(OH) + log_k -11.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1080404.5667506 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 H2O -2.00000000 H+ +1.00000000 NpO2+ = 1 NpO2(OH)2- + log_k -23.600 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1247335.9658703 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 H2O -2.00000000 H+ +1.00000000 UO2+2 = 1 UO2(OH)2 + log_k -12.150 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1357478.6347243 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 H2O -3.00000000 H+ +1.00000000 UO2+2 = 1 UO2(OH)3- + log_k -20.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: ALT/YAL2017 + # Editor: Richter + # ref. state data + # DFG298 = -1545815.19146 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +4.00000000 H2O -4.00000000 H+ +1.00000000 UO2+2 = 1 UO2(OH)4-2 + log_k -31.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 3 + # data description: in [ALT/BRE2004] with -31.92+-0.33; from solubility data [NEC/ALT2003a] (contribution to proceeding, + # value of logK only at the resp. poster), for consistency reasons different from the value of + # [GUI/FAN2003] (-32.40+-0.68) + # LOGK298 value reference: ALT/YAL2017 + # Editor: Richter + # ref. state data + # DFG298 = -1719025.4368137 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 SO4-2 +1.00000000 UO2+2 = 1 UO2(SO4) + log_k 3.150 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1714535.5408974 J mol-1, calculation mode CRLOGK + # DFH298 = -1908840 J mol-1, calculation mode CR + # S298 = 46.009578306722 J mol-1 K-1, calculation mode CR + + + +2.00000000 SO4-2 +1.00000000 UO2+2 = 1 UO2(SO4)2-2 + log_k 4.140 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2464190.997808 J mol-1, calculation mode CRLOGK + # DFH298 = -2802580 J mol-1, calculation mode CR + # S298 = 135.78563000588 J mol-1 K-1, calculation mode CR + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 UO2+2 = 1 UO2(OH)+ + log_k -5.250 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1159723.8086377 J mol-1, calculation mode CRLOGK + # DFH298 = -1261371.4918377 J mol-1, calculation mode CGHF + # S298 = 17 J mol-1 K-1, GUI/FAN2003 + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 TcO(OH)2 = 1 TcO(OH)3- + log_k -10.520 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: YAL2015 + # Editor: Marquardt + # ref. state data + # DFG298 = -745339.18426265 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 H2O -2.00000000 H+ +2.00000000 UO2+2 = 1 (UO2)2(OH)2+2 + log_k -5.620 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2347302.8623862 J mol-1, calculation mode CRLOGK + # DFH298 = -2572065.0287862 J mol-1, calculation mode CGHF + # S298 = -38 J mol-1 K-1, GUI/FAN2003 + + + +4.00000000 H2O -4.00000000 H+ +3.00000000 UO2+2 = 1 (UO2)3(OH)4+2 + log_k -11.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3738287.7038321 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +5.00000000 H2O -5.00000000 H+ +3.00000000 UO2+2 = 1 (UO2)3(OH)5+ + log_k -15.550 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3954593.6665192 J mol-1, calculation mode CRLOGK + # DFH298 = -4389086.4689192 J mol-1, calculation mode CGHF + # S298 = 83 J mol-1 K-1, GUI/FAN2003 + + + +7.00000000 H2O -7.00000000 H+ +3.00000000 UO2+2 = 1 (UO2)3(OH)7- + log_k -32.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -4333835.3989044 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +7.00000000 H2O -7.00000000 H+ +4.00000000 UO2+2 = 1 (UO2)4(OH)7+ + log_k -21.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -5345178.9450229 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 Ca+2 +4.00000000 H2O -4.00000000 H+ +1.00000000 Nd+3 = 1 Ca2(Nd(OH)4)+3 + log_k -37.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -2513532.4408498 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 Ca+2 +6.00000000 H2O -6.00000000 H+ +1.00000000 Nd+3 = 1 Ca3(Nd(OH)6)+3 + log_k -60.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -3406480.2388232 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Ca+2 +3.00000000 H2O -3.00000000 H+ +1.00000000 Nd+3 = 1 Ca(Nd(OH)3)+2 + log_k -26.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1785803.6293868 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 Cl- +1.00000000 Nd+3 = 1 NdCl2+ + log_k -0.740 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -929910.81974712 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Cl- +1.00000000 Nd+3 = 1 NdCl+2 + log_k 0.240 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -804286.33201242 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +5.00000000 CO3-2 +1.00000000 Th+4 = 1 Th(CO3)5-6 + log_k 29.100 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 4 + # data description: Simplified chemical model according to FEL/RAI1997 ThO2(am) + 4H<+> + 5CO3<2-> = Th(CO3)5<6-> + + # 2H2O; log K = 37.6; FEL/RAI1997 or Th(OH)4(am) + 5CO3<2-> = Th(CO§)5<6-> + 4 OH<->; log K = -18.4; + # MAR/GAO2014 + # LOGK298 value reference: FEL/RAI1997 + # Editor: Marquardt + # ref. state data + # DFG298 = -3510385.4950997 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 H+ +1.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(H2PO4)+ + log_k 22.822 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: original equation: H3PO4<0>+UO2<2+>=H<+>+UO2H2PO4<+>, original value 1.120+-0.060; no Pitzer + # parameters available, but species is necessary and important for modeling + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2108310.9588296 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 Pu+4 = 1 Pu(OH)+3 + log_k 0.600 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -718553.14131855 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +5.00000000 H+ +2.00000000 PO4-3 +1.00000000 UO2+2 = 1 UO2(H2PO4)(H3PO4)+ + log_k 45.054 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: original reaction: 2H3PO4<0> + UO2<2+> = H<+> + UO2(H2PO4)(H3PO4)<+>, original value 1.650+-0.110; + # no Pitzer parameters available, but species is necessary and important for modeling + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3260703.459661 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + +4.00000000 CO3-2 +1.00000000 U+4 = 1 U(CO3)4-4 + log_k 35.120 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: U(CO3)5<6-> = U(CO3)4<4-> + CO3<2->; original value 1.120+-0.250 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2841924.8962013 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +5.00000000 CO3-2 +1.00000000 U+4 = 1 U(CO3)5-6 + log_k 32.350 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 4 + # data description: value chosen by [NEC/FAN2001] (also in THEREDA) by reason of consistency with correspondent Pitzer + # parameters (and not the value of [GUI/FAN2003]), original reaction UO2(am)+5CO3<2->+4H<+> = + # U(CO3)5<6->+2H2O, logK=33.8 + # LOGK298 value reference: RAI/FEL1998 + # Editor: Richter + # ref. state data + # DFG298 = -3354013.3935757 J mol-1, calculation mode CRLOGK + # DFH298 = -3987350 J mol-1, calculation mode CR + # S298 = -114.64213151824 J mol-1 K-1, calculation mode CR + + + +2.00000000 H2O -2.00000000 H+ +1.00000000 Nd+3 = 1 Nd(OH)2+ + log_k -15.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1056362.4053146 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 Nd+3 = 1 Nd(OH)+2 + log_k -7.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -866598.8380712 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 H2O -3.00000000 H+ +1.00000000 Nd+3 = 1 Nd(OH)3 + log_k -26.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1233568.2800899 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +4.00000000 H2O -4.00000000 H+ +1.00000000 Nd+3 = 1 Nd(OH)4- + log_k -40.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1387941.9867416 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 CO3-2 +2.00000000 H2O -2.00000000 H+ +1.00000000 U+4 = 1 U(OH)2(CO3)2-2 + log_k 14.360 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 2 + # data description: original reaction: UO2(am) + 2 HCO3<-> = U(OH)2(CO3)2<2-> logK=-4.8; no other data for ternary + # complexes available, therefore data entry despite of deficiencies in [RAI/FEL1998]; uncertainty + # estimated by [NEC/FAN2001] + # LOGK298 value reference: NEC/FAN2001 + # Editor: Richter + # ref. state data + # DFG298 = -2141907.0282394 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +2.00000000 H2O -2.00000000 H+ +1.00000000 U+4 = 1 U(OH)2+2 + log_k -1.100 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 3, 2 + # data description: original reaction U<4+> + 2OH<-> = U(OH)2<2+>, original value logK=26.9+-1 + # LOGK298 value reference: NEC/FAN2001 + # Editor: Richter + # ref. state data + # DFG298 = -997861.15084144 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 H2O -3.00000000 H+ +1.00000000 U+4 = 1 U(OH)3+ + log_k -4.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients; original reaction U<4+> + 3OH<-> = U(OH)3<+>, original + # value logK=37.3+-1 + # LOGK298 value reference: NEC/FAN2001 + # Editor: Richter + # ref. state data + # DFG298 = -1214452.5156301 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +3.00000000 Ca+2 +5.00000000 H2O -5.00000000 H+ +1.00000000 NpO2+ = 1 Ca3(NpO2(OH)5)+2 + log_k -54.790 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: FEL/ALT2016 + # Editor: Cevirim + # ref. state data + # DFG298 = -3439141.5437259 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + +1.00000000 Ca+2 +2.00000000 H2O -2.00000000 H+ +1.00000000 NpO2+ = 1 Ca(NpO2(OH)2)+ + log_k -20.740 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: FEL/ALT2016 + # Editor: Cevirim + # ref. state data + # DFG298 = -1816467.1195787 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + +1.00000000 Cl- +1.00000000 NpO2+ = 1 NpO2Cl + log_k -1.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: FEL/ALT2016 + # Editor: Cevirim + # ref. state data + # DFG298 = -1030992.2356817 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + +1.00000000 H+ +1.00000000 PO4-3 = 1 HPO4-2 + log_k 12.350 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Masterspezies in NEA-TDB + # LOGK298 value reference: GUI/FAN2003 + # Editor: Scharge + # ref. state data + # DFG298 = -1095985.4909 J mol-1, calculation mode CGHF + # DFH298 = -1299000 J mol-1, GUI/FAN2003 + # S298 = -33.5 J mol-1 K-1, GUI/FAN2003 + + + +1.00000000 Al(OH)4- -4.00000000 H2O +4.00000000 H+ = 1 Al+3 + log_k 22.879 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -487741.47328959 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -28.8659 0 10341.6 6.8940894364552 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Recalculated from data in [HUM/BER2002] + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -28.8659 ; b = 0 ; c = 0 ; d = 10341.6 ; e = 0 ; f = 2.994065 + # LOGKT value reference: HUM/BER2002 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -197988.55430808 552.63381002954 -57.320975560301 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -555135.89795808 552.63381002954 -57.320975560301 0 0 0 + + +1.00000000 CO3-2 +1.00000000 Cm+3 = 1 Cm(CO3)+ + log_k 8.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: LogK298 was deduced from experimental Am and Cm data combined in an overall Am-Cm-model! + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1169500.3990474 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Ca4[Th(OH)8]<4+>): LOGK298 (original reaction) : 48.5 + +4.00000000 Ca+2 +8.00000000 H2O -8.00000000 H+ +1.00000000 Th+4 = 1 Ca4(Th(OH)8)+4 + log_k -63.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: FEL/NEC2010 + # Editor: Marquardt + # ref. state data + # DFG298 = -4450669.0768366 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Ca4[Pu(OH)8]<4+>): LOGK298 (original reaction): 55.0 + +4.00000000 Ca+2 +8.00000000 H2O -8.00000000 H+ +1.00000000 Pu+4 = 1 Ca4(Pu(OH)8)+4 + log_k -57.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: Application of the chemcial model of Th(IV); Pu(IV) complex could not be identified by EXAFS + # contrary to the Th(IV) complex (and the Zr(IV) complex Ca3[Zr(OH)6]4+) which could be identified and + # characterized by EXAFS measurements + # LOGK298 value reference: FEL/NEC2010 + # Editor: Marquardt + # ref. state data + # DFG298 = -4260976.7470376 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Ca4[Np(OH)8]<4+>): LOGK298 (original reaction): 55.1 + +4.00000000 Ca+2 +8.00000000 H2O -8.00000000 H+ +1.00000000 Np+4 = 1 Ca4(Np(OH)8)+4 + log_k -56.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: FEL/NEC2010 + # Editor: Marquardt + # ref. state data + # DFG298 = -4275333.2077407 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + -2.00000000 H+ +1.00000000 Si(OH)4 = 1 SiO2(OH)2-2 + log_k -23.140 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1177099.5245839 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -10.0006 0 -3917.5 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -10.0006 ; b = 0 ; c = 0 ; d = -3917.5 ; e = 0 ; f = 0 + # LOGKT value reference: HUM/BER2002 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 75000.015616722 191.46015473557 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1234183.3697183 191.46015473557 0 0 0 0 + + -1.00000000 H+ +1.00000000 Si(OH)4 = 1 SiO(OH)3- + log_k -9.810 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1253187.5492019 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -5.3251 0 -1337.17 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -5.3251 ; b = 0 ; c = 0 ; d = -1337.17 ; e = 0 ; f = 0 + # LOGKT value reference: HUM/BER2002 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 25599.941514285 101.94833009843 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1283583.4438207 101.94833009843 0 0 0 0 + + # pcon description (Al(OH)3<0>): Recalculated to THEREDA basic species Al(OH)4<-> + +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+ = 1 Al(OH)3 + log_k 6.447 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1105365.8720232 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -74.3979 0 5207.15 25.61379000546 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: Recalculated from data in [HUM/BER2002] + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -74.3979 ; b = 0 ; c = 0 ; d = 5207.15 ; e = 0 ; f = 11.12392766 + # LOGKT value reference: HUM/BER2002 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -99690.193061548 1424.3378843271 -212.9661131383 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1168258.4850115 1424.3378843271 -212.9661131383 0 0 0 + + +1.00000000 Ca+2 -2.00000000 H+ +1.00000000 Si(OH)4 = 1 CaSiO2(OH)2 + log_k -18.540 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1756162.4395818 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 0 0 -5527.701 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 0 ; b = 0 ; c = 0 ; d = -5527.701 ; e = 0 ; f = 0 + # LOGKT value reference: JAC2009 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 105827.09925324 0 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1756162.4395818 0 0 0 0 0 + + +1.00000000 Ca+2 -1.00000000 H+ +1.00000000 Si(OH)4 = 1 CaSiO(OH)3+ + log_k -8.610 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1812843.5331964 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -3.9024 0 -1403.5586 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -3.9024 ; b = 0 ; c = 0 ; d = -1403.5586 ; e = 0 ; f = 0 + # LOGKT value reference: JAC2009 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 26870.942417099 74.71092812832 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1835118.5964179 74.71092812832 0 0 0 0 + + -2.00000000 H+ +1.00000000 Mg+2 +1.00000000 Si(OH)4 = 1 MgSiO2(OH)2 + log_k -17.440 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1665010.2638158 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 0 0 -5199.736 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 0 ; b = 0 ; c = 0 ; d = -5199.736 ; e = 0 ; f = 0 + # LOGKT value reference: JAC2009 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 99548.253019229 0 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1665010.2638158 0 0 0 0 0 + + # pcon description (Al(OH)2<+>): Recalculated to THEREDA basic species Al(OH)4<-> + +1.00000000 Al(OH)4- -2.00000000 H2O +2.00000000 H+ = 1 Al(OH)2+ + log_k 12.285 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -901551.24848466 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -69.227 0 7299.6 23.047290299741 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Recalculated from data in [HUM/BER2002] + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -69.227 ; b = 0 ; c = 0 ; d = 7299.6 ; e = 0 ; f = 10.009311 + # LOGKT value reference: HUM/BER2002 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -139749.8695586 1325.3416926864 -191.6269256701 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -971177.8454086 1325.3416926864 -191.6269256701 0 0 0 + + # pcon description (Al(OH)<2+>): Recalculated to THEREDA basic species Al(OH)4<-> + +1.00000000 Al(OH)4- -3.00000000 H2O +3.00000000 H+ = 1 Al(OH)+2 + log_k 17.922 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -696585.43118008 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -69.5962 0 9721.324 22.19190066096 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Recalculated from data in [HUM/BER2002] + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -69.5962 ; b = 0 ; c = 0 ; d = 9721.324 ; e = 0 ; f = 9.63782 + # LOGKT value reference: HUM/BER2002 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -186113.45292028 1332.4099775021 -184.51477996456 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -780401.11267028 1332.4099775021 -184.51477996456 0 0 0 + + -1.00000000 H+ +1.00000000 Mg+2 +1.00000000 Si(OH)4 = 1 MgSiO(OH)3+ + log_k -8.310 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1717125.6364734 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -4.4029 0 -1164.8523 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -4.4029 ; b = 0 ; c = 0 ; d = -1164.8523 ; e = 0 ; f = 0 + # LOGKT value reference: JAC2009 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 22300.942103682 84.292933952486 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1742257.5747313 84.292933952486 0 0 0 0 + + +1.00000000 Al(OH)4- -4.00000000 H2O +3.00000000 H+ +1.00000000 Si(OH)4 = 1 AlSiO(OH)3+2 + log_k 20.469 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1783167.1436091 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 38.8404324 0 7805.918168 -18.005272299872 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 273.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 38.8404324 ; b = 0 ; c = 0 ; d = 7805.918168 ; e = 0 ; f = -7.819590405 + # LOGKT value reference: MAT/LOT2007 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -149443.26343404 -743.5949040358 149.70501659001 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1815773.992419 -743.5949040358 149.70501659001 0 0 0 + + +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 Si(OH)4 = 1 Al(OH)6SiO- + log_k 3.600 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -2398300.6285963 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 0 0 1073.34 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 4, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 0 ; b = 0 ; c = 0 ; d = 1073.34 ; e = 0 ; f = 0 + # LOGKT value reference: MAT/LOT2007 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -20548.951311309 0 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2398300.6285963 0 0 0 0 0 + + +1.00000000 Al(OH)4- -4.00000000 H2O +4.00000000 H+ +1.00000000 SO4-2 = 1 AlSO4+ + log_k 26.779 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1254006.8540738 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -88.6135 0 12390.215 29.839299991122 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -88.6135 ; b = 0 ; c = 0 ; d = 12390.215 ; e = 0 ; f = 12.95904333 + # LOGKT value reference: MAT/LOT2007 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -237209.01556976 1696.4936525469 -248.09915816918 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1338360.8545198 1696.4936525469 -248.09915816918 0 0 0 + + +1.00000000 Al(OH)4- -4.00000000 H2O +4.00000000 H+ +2.00000000 SO4-2 = 1 Al(SO4)2- + log_k 28.780 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -2009436.6348054 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -158.2422 0 15847.288 54.101499993809 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 2 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -158.2422 ; b = 0 ; c = 0 ; d = 15847.288 ; e = 0 ; f = 23.49598291 + # LOGKT value reference: MAT/LOT2007 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -303394.21760885 3029.5258382194 -449.82746271352 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2148550.5518589 3029.5258382194 -449.82746271352 0 0 0 + + +2.00000000 H+ +1.00000000 SeO3-2 = 1 H2SeO3 + log_k 11.240 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: Recalculated from original equation: H2SeO3<0> + H2O(l) <=> HSeO3<-> + H<+> pKs1 = 2.70 ± 0.06 and + # HSeO3<-> + H2O(l) <=> SeO3<2-> + H<+> pKs2 = 8.54 ± 0.04 + # LOGK298 value reference: SEB/POT2001 + # Editor: Bok + # ref. state data + # DFG298 = -426550.76547753 J mol-1, calculation mode CRLOGK + # DFH298 = -505320 J mol-1, OLI/NOL2005 + # S298 = 216.30469286443 J mol-1 K-1, calculation mode CGHF + + + +1.00000000 H+ +1.00000000 SeO3-2 = 1 HSeO3- + log_k 8.540 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: SEB/POT2001 + # Editor: Bok + # ref. state data + # DFG298 = -411139.05199405 J mol-1, calculation mode CRLOGK + # DFH298 = -512330 J mol-1, OLI/NOL2005 + # S298 = 141.10189734714 J mol-1 K-1, calculation mode CGHF + + + # pcon description (Tc3O5<2+>): Original LOGK298: –1.50 ± 0.10 + -4.00000000 H2O +2.00000000 H+ +3.00000000 TcO(OH)2 = 1 Tc3O5+2 + log_k 21.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: YAL/GAO2016 + # Editor: Gaona + # ref. state data + # DFG298 = -881187.26706088 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + # pcon description (Ca3TcO(OH)5<3+>): Original log K = -41.65 +- 0.30 + +3.00000000 Ca+2 +3.00000000 H2O -3.00000000 H+ +1.00000000 TcO(OH)2 = 1 Ca3TcO(OH)5+3 + log_k -32.850 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: Original lOGK298 in YAL/GAO2016: -41.65 +- 0.30 Original reaction: TcO2 ·0.6H2O(s) + 3Ca<2+> + + # 3.4H2O ⇔ Ca3[TcO(OH)5]<3+> + 3H<+> + # LOGK298 value reference: YAL/GAO2016 + # Editor: Gaona + # ref. state data + # DFG298 = -2750577.6984122 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + # pcon description (Mg3TcO(OH)5<3+>): Original LOGK298: -40.32 +- 0.5 + +3.00000000 H2O -3.00000000 H+ +3.00000000 Mg+2 +1.00000000 TcO(OH)2 = 1 Mg3TcO(OH)5+3 + log_k -31.520 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: YAL/GAO2016 + # Editor: Gaona + # ref. state data + # DFG298 = -2465876.3283134 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + # pcon description (CO2<0>): original value 6.354+-0.020 + +1.00000000 CO3-2 -1.00000000 H2O +2.00000000 H+ = 1 CO2 + log_k 16.675 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: H+ + HCO3<-> = CO2(0) + H2O(l). original value 6.354+-0.020 + # LOGK298 value reference: DEV/VAN2012a + # Editor: Freyer + # ref. state data + # DFG298 = -385943.6526 J mol-1, calculation mode CGHF + # DFH298 = -413253 J mol-1, DEV/VAN2012a + # S298 = 119.296 J mol-1 K-1, DEV/VAN2012a + + + +1.00000000 CO3-2 +1.00000000 Ca+2 = 1 Ca(CO3) + log_k 3.191 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1098921.8903 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 Ca+2 +1.00000000 SO4-2 = 1 Ca(SO4) + log_k -0.871 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1291841.4821757 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -11.252812221874 0.034822256608992 0 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -11.252812221874 ; b = 0.034822256608992 ; c = 0 ; d = 0 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 215.4333318 0 -0.666666662 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1296810.6488 215.4333318 0 -0.666666662 0 0 + + +1.00000000 CO3-2 +1.00000000 H+ = 1 HCO3- + log_k 10.328 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: logK298 calculated from equation 91 + # LOGK298 value reference: DEV/VAN2012 + # Editor: Freyer + # ref. state data + # DFG298 = -586853.07275 J mol-1, calculation mode CGHF + # DFH298 = -689928 J mol-1, DEV/VAN2012 + # S298 = 98.433 J mol-1 K-1, DEV/VAN2012 + + + +1.00000000 H+ +1.00000000 SO4-2 = 1 HSO4- + log_k 1.964 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -755315.0753 J mol-1, calculation mode CGHF + # DFH298 = -886900 J mol-1, GUI/FAN2003 + # S298 = 131.7 J mol-1 K-1, GUI/FAN2003 + + -analytical_expression -562.44628148478 -0.24778482240618 13261.66525775 235.96196199411 0 0.00011176377448174 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -562.44628148478 ; b = -0.24778482240618 ; c = 0.00011176377448174 ; d = 13261.66525775 ; e = 0 ; f = 102.4769780331 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -253892.5093 10767.94618 -1961.905733 4.74380171 -0.0021397 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -997897.0046 10767.94618 -1961.905733 4.74380171 -0.0021397 0 + + +1.00000000 CO3-2 +1.00000000 Mg+2 = 1 Mg(CO3) + log_k 2.928 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -999990.5453 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + +1.00000000 H2O -1.00000000 H+ +1.00000000 Mg+2 = 1 Mg(OH)+ + log_k -11.695 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -625759.39169153 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 287.0244907778 0 -23193.925579456 -96.066054038126 1274024.500343 2.756512441335E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 287.0244907778 ; b = 0 ; c = 2.756512441335E-5 ; d = -23193.925579456 ; e = 1274024.500343 ; f = -41.720957166978 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 444044.0813 -5495.03903 798.7412063 0 -0.00052773 -24391000 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -248471.3663 -5495.03903 798.7412063 0 -0.00052773 -24391000 + + +1.00000000 H2O -1.00000000 H+ = 1 OH- + log_k -14.001 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -157221.19901114 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 1290.0980815081 0.4403994787103 -51079.872234993 -512.89059330086 1781367.3715591 -0.00016881605518655 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 523.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 1290.0980815081 ; b = 0.4403994787103 ; c = -0.00016881605518655 ; d = -51079.872234993 ; e = 1781367.3715591 ; f = -222.74555449065 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 977916.173 -24698.7262 4264.428838 -8.43137921 0.003231957 -34104000 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 740776.173 -24698.7262 4264.428838 -8.43137921 0.003231957 -34104000 + + +1.00000000 Ca+2 +1.00000000 K+ +1.00000000 SO4-2 = 1 KCa(SO4)+ + log_k 1.226 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1586320.2078 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 4.0219706664923 0 -833.51685726084 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 4.0219706664923 ; b = 0 ; c = 0 ; d = -833.51685726084 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 15957.55 -77 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1563362.6578 -77 0 0 0 0 + + +1.00000000 K+ +1.00000000 Mg+2 +1.00000000 SO4-2 = 1 KMg(SO4)+ + log_k -2.540 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1467389.1858 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 15.670015583736 0 -5429.3992328382 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 15.670015583736 ; b = 0 ; c = 0 ; d = -5429.3992328382 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 103945 -300 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1377944.1858 -300 0 0 0 0 + + +4.00000000 H2O -4.00000000 H+ +3.00000000 Mg+2 = 1 Mg3(OH)4+2 + log_k -39.388 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2089857.0865872 J mol-1, calculation mode CGHF + # DFH298 = -2252850.9662618 J mol-1, calculation mode CR + # S298 = 92.309848819027 J mol-1 K-1, calculation mode CR + + -analytical_expression 66.848046206647 -0.092526218683435 -23449.368275276 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 333.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 66.848046206647 ; b = -0.092526218683435 ; c = 0 ; d = -23449.368275276 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 448934.4918 -1279.7954 0 1.7714 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1865752.1671 -1279.7954 0 1.7714 0 0 + + +PHASES + +####### Solid Phases ######## +(UO2)(H2PO4)2:3H2O(cr) + 1 UO2(H2PO4)2:3H2O = +3.00000000 H2O +4.00000000 H+ +2.00000000 PO4-3 +1.00000000 UO2+2 + log_k -45.100 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 3, 1 + # data description: original equation: UO2(H2PO4)2:3H2O(cr) + 2H+ = UO2<2+> + 2H3PO4<0> + 3H2O(l), original value + # logK=-1.7; not thermodynamic stable at low phosphoric acid concentration, not selected by + # [GRE/FUG1992] but given as a guideline + # LOGK298 value reference: GRE/FUG1992 + # Editor: Richter + # ref. state data + # DFG298 = -3972386.9778945 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +(UO2)3(PO4)2:4H2O(cr) + 1 (UO2)3(PO4)2:4H2O = +4.00000000 H2O +2.00000000 PO4-3 +3.00000000 UO2+2 + log_k -49.364 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: 4H2O(l)+2H3PO4<0> + 3UO2<2+> = 6H<+> + (UO2)3(PO4)2:4H2O(cr), original value + # 5.960+-0.300 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -6138967.8116143 J mol-1, calculation mode CRLOGK + # DFH298 = -6739104.4058143 J mol-1, calculation mode CGHF + # S298 = 589 J mol-1 K-1, GUI/FAN2003 + + +(UO2)3(PO4)2:6H2O(cr) + 1 (UO2)3(PO4)2:6H2O = +6.00000000 H2O +2.00000000 PO4-3 +3.00000000 UO2+2 + log_k -49.910 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: original reaction: (UO2)3(PO4)2:4H2O(cr) + 2H2O(g) = (UO2)3(PO4)2:6H2O(cr), logK <3.54!; not given + # in table 3-2 but given as guideline + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -6613024.853 J mol-1, calculation mode CGHF + # DFH298 = -7328400 J mol-1, GUI/FAN2003 + # S298 = 669 J mol-1 K-1, GUI/FAN2003 + + + # pcon description (Al(OH)3(am)): amorphous Al(OH)3 as decribed in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24 +Al(OH)3(am) + 1 Al(OH)3 = +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+ + log_k -13.759 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1147103.1748245 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 21.76778 0 -4668.80238 -8.0289760641647 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 373.15 K + # calculation mode: Entered + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 2, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -21.76778 ; b = 0 ; c = 0 ; d = 4668.80238 ; e = 0 ; f = 3.48694 + # LOGKT value reference: LOT/MAT2008 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -89383.599594483 416.74124823009 -66.757001775258 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1157951.8915445 416.74124823009 -66.757001775258 0 0 0 + +Am(CO3)(OH):0.5H2O(cr) + 1 Am(CO3)(OH):0.5H2O = +1.00000000 Am+3 +1.00000000 CO3-2 +1.50000000 H2O -1.00000000 H+ + log_k -8.399 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: Am<3+> + CO3<2> + OH<-> + 0.5H2O(l) = AmCO3OH:0.5H2O(c). log K=22.4 (GUI/FAN2003) + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1530249.7959677 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Am(CO3)(OH)_hyd(am) + 1 Am(CO3)(OH) = +1.00000000 Am+3 +1.00000000 CO3-2 +1.00000000 H2O -1.00000000 H+ + log_k -6.199 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: Am<3+> + CO3<2> + OH<-> = AmCO3OH(am.hyd). log K=20.2 +- 1.0 (GUI/FAN2003) + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1399121.9454497 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Am(OH)3(am) + 1 Am(OH)3 = +1.00000000 Am+3 +3.00000000 H2O -3.00000000 H+ + log_k 16.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1213652.7409775 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# Am(OH)3(cr) +# 1 Am(OH)3 = +1.00000000 Am+3 +3.00000000 H2O -3.00000000 H+ +# log_k 15.600 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1221073.1956177 J mol-1, calculation mode CRLOGK + # DFH298 = -1353197.7718177 J mol-1, calculation mode CGHF + # S298 = 116 J mol-1 K-1, GUI/FAN2003 +# + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# Am2(CO3)3_hyd(am) +# 1 Am2(CO3)3 = +2.00000000 Am+3 +3.00000000 CO3-2 +# log_k -33.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2971743.3312327 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable +# + +Anhydrite + 1 Ca(SO4) = +1.00000000 Ca+2 +1.00000000 SO4-2 + log_k -4.420 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1322039.7857266 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 4186.2045612032 2.4753381957423 -85377.753615908 -1829.2159544891 0 -0.0013050746205522 + # datatype: LOGKT, si unit: - + # temperature range min - max: 293.15 - 383.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -4186.2045612032 ; b = -2.4753381957423 ; c = 0.0013050746205522 ; d = 85377.753615908 ; e = 0 ; f = 794.41839524403 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -1634543.7531891 80144.23225363 -15209.0160536 47.389963 -0.0249854497 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2931354.4019891 80144.23225363 -15209.0160536 47.389963 -0.0249854497 0 + +Antarcticite + 1 CaCl2:6H2O = +1.00000000 Ca+2 +2.00000000 Cl- +6.00000000 H2O + log_k 4.234 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2213919.7097537 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 21565.815042035 6.3472651968667 -852743.80860219 -8422.9789266486 35200339.990187 -0.0016623640498777 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 300.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -21565.815042035 ; b = -6.3472651968667 ; c = 0.0016623640498777 ; d = 852743.80860219 ; e = -35200339.990187 ; f = 3658.0532690309 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -16325646.979329 412874.15944407 -70032.85828562 121.51740047 -0.0318257 673905009.25962 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -18563731.767279 412874.15944407 -70032.85828562 121.51740047 -0.0318257 673905009.25962 + +Aragonite + 1 Ca(CO3) = +1.00000000 CO3-2 +1.00000000 Ca+2 + log_k -8.289 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1128018.1403 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Arcanite + 1 K2(SO4) = +2.00000000 K+ +1.00000000 SO4-2 + log_k -1.776 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1319162.4711677 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 36.130960379036 -0.078536628200605 -5636.9008583774 0 0 4.9663408734635E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 423.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -36.130960379036 ; b = 0.078536628200605 ; c = -4.9663408734635E-5 ; d = 5636.9008583774 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -107917.5862 691.7215912 0 -1.503571476 0.0009507982006 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1416941.1995 691.7215912 0 -1.503571476 0.0009507982006 0 + +Autunite + 1 Ca((UO2)2(PO4)2):3H2O = +1.00000000 Ca+2 +3.00000000 H2O +2.00000000 PO4-3 +2.00000000 UO2+2 + log_k -48.360 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 4, 1, 4 + # data description: transition reaction UO2<2+>+H2O+Ca[(UO2)2(PO4)2]:3H2O to (UO2)3(PO4)2:4H20+Ca<2+>; based on standard + # state Gibbs free energies of formation from [GOR/SHV2009 ] and from [COX/WAG1989] results a DRG is + # -5.72 kJ/mol corresponding to a log K=1.00 + # LOGK298 value reference: GOR/SHV2009 + # Editor: Richter + # ref. state data + # DFG298 = -5496352.0616153 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Becquerelite + 1 Ca(UO2)6O4(OH)6:8H2O = +1.00000000 Ca+2 +18.00000000 H2O -14.00000000 H+ +6.00000000 UO2+2 + log_k 40.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -10305460.420248 J mol-1, calculation mode CRLOGK + # DFH298 = -11389200 J mol-1, KUB/HEL2006 + # S298 = 1222.6696385974 J mol-1 K-1, calculation mode CGHF + + +Bischofite + 1 MgCl2:6H2O = +2.00000000 Cl- +6.00000000 H2O +1.00000000 Mg+2 + log_k 4.455 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2115222.3374498 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -10206.870042584 -5.7302499827058 213942.48426712 4425.8737687173 0 0.0028201941018154 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 389.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 10206.870042584 ; b = 5.7302499827058 ; c = -0.0028201941018154 ; d = -213942.48426712 ; e = 0 ; f = -1922.1325553543 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 4095895.434 -195408.9322 36798.92745 -109.7047406 0.05399217544 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 1955241.66805 -195408.9322 36798.92745 -109.7047406 0.05399217544 0 + +Bloedite + 1 Na2Mg(SO4)2:4H2O = +4.00000000 H2O +1.00000000 Mg+2 +2.00000000 Na+ +2.00000000 SO4-2 + log_k -2.347 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3429247.3565123 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 46.522844399546 -0.08182435234206 -7296.867322744 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -46.522844399546 ; b = 0.08182435234206 ; c = 0 ; d = 7296.867322744 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -139697.3848 890.6725871 0 -1.566514441 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3555548.5583 890.6725871 0 -1.566514441 0 0 + +Boehmite + 1 AlO(OH) = +1.00000000 Al(OH)4- -2.00000000 H2O +1.00000000 H+ + log_k -15.144 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -917867.74647102 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -3.28 0 -3341.6 -0.2649999131825 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 448.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 3.28 ; b = 0 ; c = 0 ; d = 3341.6 ; e = 0 ; f = 0.115088 + # LOGKT value reference: BEN/PAL2001 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -63974.486837227 -62.795163043484 -2.203344428155 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -895402.46268723 -62.795163043484 -2.203344428155 0 0 0 + +Boltwoodite + 1 K(UO2(SiO3OH)):H2O = +1.00000000 H2O -3.00000000 H+ +1.00000000 K+ +1.00000000 Si(OH)4 +1.00000000 UO2+2 + log_k 4.120 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # data description: [SHV/MAZ2011]: specification of uncertainty 0.48 (positive) and 0.30 (negative), resp. + # LOGK298 value reference: SHV/MAZ2011 + # Editor: Richter + # ref. state data + # DFG298 = -2757866.8404676 J mol-1, calculation mode CRLOGK + # DFH298 = -251200 J mol-1, SHV/MAZ2011 + # S298 = 9455.1437791971 J mol-1 K-1, calculation mode CGHF + + +Brucite + 1 Mg(OH)2 = +2.00000000 H2O -2.00000000 H+ +1.00000000 Mg+2 + log_k 17.120 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -831935.96600498 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -5.1907546370243 0 6651.8593374308 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 5.1907546370243 ; b = 0 ; c = 0 ; d = -6651.8593374308 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 127348.8077 -99.3761865 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -802306.956 -99.3761865 0 0 0 0 + +Burkeite + 1 Na6(CO3)(SO4)2 = +1.00000000 CO3-2 +6.00000000 Na+ +2.00000000 SO4-2 + log_k -0.766 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3591997.81577 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Ca2Al2(OH)10:2.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C2AH7.5 +C2AH7.5 + 1 Ca2Al2(OH)10:2.5H2O = +2.00000000 Al(OH)4- +2.00000000 Ca+2 +4.50000000 H2O -2.00000000 H+ + log_k 14.205 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -4703078.3060204 J mol-1, calculation mode CGHF + # DFH298 = -5284183.392 J mol-1, calculation mode CR + # S298 = 453.04399134783 J mol-1 K-1, calculation mode CR + + -analytical_expression 17.808532040788 0 3827.2712229376 -6.6440475746617 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -17.808532040788 ; b = 0 ; c = 0 ; d = -3827.2712229376 ; e = 0 ; f = 2.8854731991782 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 73272.5977 340.94197349585 -55.242 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4710888.34785 340.94197349585 -55.242 0 0 0 + + # pcon description (Ca4Al2(OH)14:4H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AH11. Thermodynamic data from hydration-dehydration + # experiments. +C4AH11 + 1 Ca4Al2(OH)14:4H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +10.00000000 H2O -6.00000000 H+ + log_k 60.494 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -6848743.1117824 J mol-1, calculation mode CGHF + # DFH298 = -7662809.392 J mol-1, calculation mode CR + # S298 = 776.41631723097 J mol-1 K-1, calculation mode CR + + -analytical_expression 75.788335778973 0 15723.577911762 -27.493742866387 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -75.788335778973 ; b = 0 ; c = 0 ; d = -15723.577911762 ; e = 0 ; f = 11.940380813739 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 301025.80445 1450.9575920838 -228.597 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6893019.18665 1450.9575920838 -228.597 0 0 0 + + # pcon description (Ca4Al2(OH)14:6H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AH13. Thermodynamic data from hydration-dehydration + # experiments. +C4AH13 + 1 Ca4Al2(OH)14:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +12.00000000 H2O -6.00000000 H+ + log_k 58.760 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7332921.4769598 J mol-1, calculation mode CGHF + # DFH298 = -8268507.392 J mol-1, calculation mode CR + # S298 = 835.3494648997 J mol-1 K-1, calculation mode CR + + -analytical_expression 55.32483430676 0 15044.874910155 -19.004607607664 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -55.32483430676 ; b = 0 ; c = 0 ; d = -15044.874910155 ; e = 0 ; f = 8.2535962147451 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 288032.1259 1059.1865825142 -158.014 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7380293.4974 1059.1865825142 -158.014 0 0 0 + + # pcon description (Ca4Al2(OH)14:12H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AH19 +C4AH19 + 1 Ca4Al2(OH)14:12H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +18.00000000 H2O -6.00000000 H+ + log_k 58.561 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2015. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -8756899.2725578 J mol-1, calculation mode CGHF + # DFH298 = -10023701.392 J mol-1, calculation mode CR + # S298 = 1123.9808719028 J mol-1 K-1, calculation mode CR + + -analytical_expression -11.900789201234 0 16241.743818226 6.460753550119 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 11.900789201234 ; b = 0 ; c = 0 ; d = -16241.743818226 ; e = 0 ; f = -2.8058696157535 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 310946.0217 -227.83902385293 53.718 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8780221.4982 -227.83902385293 53.718 0 0 0 + + # pcon description (CaAl2(OH)8:6H2O(s)): Original reaction from LOT/KUL2019, Table B2, CAH10 +CAH10 + 1 CaAl2(OH)8:6H2O = +2.00000000 Al(OH)4- +1.00000000 Ca+2 +6.00000000 H2O + log_k -7.594 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -4630412.0852488 J mol-1, calculation mode CGHF + # DFH298 = -5294769.392 J mol-1, calculation mode CR + # S298 = 612.78867465636 J mol-1 K-1, calculation mode CR + + -analytical_expression 13.654923555262 0 -2505.4783090069 -5.1912860769907 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -13.654923555262 ; b = 0 ; c = 0 ; d = 2505.4783090069 ; e = 0 ; f = 2.2545468972182 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -47967.04845 261.42169237775 -43.163 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4635032.31465 261.42169237775 -43.163 0 0 0 + + # pcon description ((CaO)1(SiO2)1.5(Na2O)0.3125:1.1875H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, INFCN +(CaO)1(SiO2)1.5(Na2O)0.3125:1.1875H2O_ss5(gel) + 1 (CaO)1(SiO2)1.5(Na2O)0.3125:1.1875H2O = +1.00000000 Ca+2 -0.50000000 H2O -2.62500000 H+ +0.62500000 Na+ +1.50000000 Si(OH)4 + log_k 18.761 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2454643.1841451 J mol-1, calculation mode CGHF + # DFH298 = -2645112.32445 J mol-1, calculation mode CR + # S298 = 182.38137311805 J mol-1 K-1, calculation mode CR + + -analytical_expression -20.845588922046 0 6107.4873638026 7.7278155898544 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 20.845588922046 ; b = 0 ; c = 0 ; d = -6107.4873638026 ; e = 0 ; f = -3.3561476678397 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 116927.03195 -399.08602289552 64.253 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2444804.59994 -399.08602289552 64.253 0 0 0 + + # pcon description ((CaO)1(SiO2)1.5:2.5H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, TobH-CNASHss +(CaO)1(SiO2)1.5:2.5H2O_ss5(gel) + 1 (CaO)1(SiO2)1.5:2.5H2O = +1.00000000 Ca+2 +0.50000000 H2O -2.00000000 H+ +1.50000000 Si(OH)4 + log_k 12.799 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2562094.2474659 J mol-1, calculation mode CGHF + # DFH298 = -2834499.82445 J mol-1, calculation mode CR + # S298 = 149.59621789675 J mol-1 K-1, calculation mode CR + + -analytical_expression -18.816283448255 0 3362.5032383113 8.2190050886943 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 18.816283448255 ; b = 0 ; c = 0 ; d = -3362.5032383113 ; e = 0 ; f = -3.5694685567547 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 64374.67655 -360.23523994073 68.337 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2570776.7130025 -360.23523994073 68.337 0 0 0 + + # pcon description ((CaO)1(SiO2)1.1875(Al2O3)0.15625:1.65625H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, INFCA +(CaO)1(SiO2)1.1875(Al2O3)0.15625:1.65625H2O_ss5(gel) + 1 (CaO)1(SiO2)1.1875(Al2O3)0.15625:1.65625H2O = +0.31250000 Al(OH)4- +1.00000000 Ca+2 -0.50000000 H2O -1.68750000 H+ +1.18750000 Si(OH)4 + log_k 8.955 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2345809.7506415 J mol-1, calculation mode CGHF + # DFH298 = -2554815.5993562 J mol-1, calculation mode CR + # S298 = 152.36832346652 J mol-1 K-1, calculation mode CR + + -analytical_expression -4.7432521219004 0 2835.0710490348 1.6930642936264 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 4.7432521219004 ; b = 0 ; c = 0 ; d = -2835.0710490348 ; e = 0 ; f = -0.73528848022939 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 54277.05755 -90.808929985088 14.077 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2342648.1480009 -90.808929985088 14.077 0 0 0 + + # pcon description (CaSi1.1875Al0.3125Na0.6875O4.1875:1.3125H2O_ss5(gel)): Original reaction from Phreeqc version of CEMDATA18. Reaction in LOT/KUL2019, Table B2, INFCNA is + # incorrect! +CaSi1.1875Al0.3125Na0.6875O4.1875:1.3125H2O_ss5(gel) + 1 CaSi1.1875Al0.3125Na0.6875O4.1875:1.3125H2O = +0.31250000 Al(OH)4- +1.00000000 Ca+2 -0.50000000 H2O -2.37500000 H+ +0.68750000 Na+ +1.18750000 Si(OH)4 + log_k 17.479 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2477247.0731698 J mol-1, calculation mode CGHF + # DFH298 = -2670282.3493562 J mol-1, calculation mode CR + # S298 = 196.28138619768 J mol-1 K-1, calculation mode CR + + -analytical_expression -14.528126304054 0 5861.4794649887 4.9900715736706 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 14.528126304054 ; b = 0 ; c = 0 ; d = -5861.4794649887 ; e = 0 ; f = -2.1671605487474 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 112217.2435 -278.13904267665 41.49 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2464800.5763322 -278.13904267665 41.49 0 0 0 + + # pcon description ((CaO)1.25(SiO2)1(Al2O3)0.125:1.625H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, 5CA +(CaO)1.25(SiO2)1(Al2O3)0.125:1.625H2O_ss5(gel) + 1 (CaO)1.25(SiO2)1(Al2O3)0.125:1.625H2O = +0.25000000 Al(OH)4- +1.25000000 Ca+2 +0.25000000 H2O -2.25000000 H+ +1.00000000 Si(OH)4 + log_k 15.891 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2295196.9214284 J mol-1, calculation mode CGHF + # DFH298 = -2494155.1403 J mol-1, calculation mode CR + # S298 = 161.44236408983 J mol-1 K-1, calculation mode CR + + -analytical_expression -8.6815831484703 0 5225.7038004785 2.8473115072325 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 8.6815831484703 ; b = 0 ; c = 0 ; d = -5225.7038004785 ; e = 0 ; f = -1.2365716758507 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 100045.4031 -166.20775283041 23.674 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2285857.9051475 -166.20775283041 23.674 0 0 0 + + # pcon description ((CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25:1.375H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, 5CNA +(CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25:1.375H2O_ss5(gel) + 1 (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25:1.375H2O = +0.25000000 Al(OH)4- +1.25000000 Ca+2 +0.25000000 H2O -2.75000000 H+ +0.50000000 Na+ +1.00000000 Si(OH)4 + log_k 23.241 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2384219.30971 J mol-1, calculation mode CGHF + # DFH298 = -2571562.1403 J mol-1, calculation mode CR + # S298 = 193.38056728168 J mol-1 K-1, calculation mode CR + + -analytical_expression -15.799058240625 0 7769.8902686205 5.2455286000017 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 15.799058240625 ; b = 0 ; c = 0 ; d = -7769.8902686205 ; e = 0 ; f = -2.2781041256464 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 148753.5141 -302.47086529071 43.614 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2368126.2408975 -302.47086529071 43.614 0 0 0 + + # pcon description ((CaO)1.5(SiO2)1:2.5H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, T2C-CNASHss +(CaO)1.5(SiO2)1:2.5H2O_ss5(gel) + 1 (CaO)1.5(SiO2)1:2.5H2O = +1.50000000 Ca+2 +2.00000000 H2O -3.00000000 H+ +1.00000000 Si(OH)4 + log_k 25.567 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2466735.912702 J mol-1, calculation mode CGHF + # DFH298 = -2722608.2163 J mol-1, calculation mode CR + # S298 = 165.15108855265 J mol-1 K-1, calculation mode CR + + -analytical_expression -18.253359549712 0 7517.238549745 7.519865873034 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 18.253359549712 ; b = 0 ; c = 0 ; d = -7517.238549745 ; e = 0 ; f = -3.2658362533112 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 143916.5306 -349.45813689496 62.524 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2468756.717185 -349.45813689496 62.524 0 0 0 + + # pcon description ((CaO)1.25(SiO2)1.25:2.5H2O_ss5(gel)): Original reaction from LOT/KUL2019, Table B2, T5C-CNASHss +(CaO)1.25(SiO2)1.25:2.5H2O_ss5(gel) + 1 (CaO)1.25(SiO2)1.25:2.5H2O = +1.25000000 Ca+2 +1.25000000 H2O -2.50000000 H+ +1.25000000 Si(OH)4 + log_k 18.447 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2518616.1939659 J mol-1, calculation mode CGHF + # DFH298 = -2782753.520375 J mol-1, calculation mode CR + # S298 = 157.37906621145 J mol-1 K-1, calculation mode CR + + -analytical_expression -18.53528004133 0 5220.5248430519 7.869495616699 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 18.53528004133 ; b = 0 ; c = 0 ; d = -5220.5248430519 ; e = 0 ; f = -3.4176785216942 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 99946.25265 -354.85546714998 65.431 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2523966.0660187 -354.85546714998 65.431 0 0 0 + + # pcon description (Mg3Al(OH)8(CO3)0.5:2.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, Mg3AlC0.5OH +CO3-Hydrotalcite + 1 Mg3Al(OH)8(CO3)0.5:2.5H2O = +1.00000000 Al(OH)4- +0.50000000 CO3-2 +6.50000000 H2O -4.00000000 H+ +3.00000000 Mg+2 + log_k 22.719 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -4347515.0931691 J mol-1, calculation mode CGHF + # DFH298 = -4882243.696 J mol-1, calculation mode CR + # S298 = 416.02347801127 J mol-1 K-1, calculation mode CR + + -analytical_expression 30.767481818298 0 9200.1084421095 -15.723115373005 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -30.767481818298 ; b = 0 ; c = 0 ; d = -9200.1084421095 ; e = 0 ; f = 6.8284622448241 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 176134.8505 589.03934061508 -130.73 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4301061.0936 589.03934061508 -130.73 0 0 0 + + # pcon description ((KOH)0.5Si0.2O0.4:0.2H2O_ss1(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH1-KSH, provisional data +(KOH)0.5Si0.2O0.4:0.2H2O_ss1(gel) + 1 (KOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 K+ +0.20000000 Si(OH)4 + log_k 5.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: provisional data + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -442839.35798531 J mol-1, calculation mode CGHF + # DFH298 = -490460.64326 J mol-1, calculation mode CR + # S298 = 48.019026548083 J mol-1 K-1, calculation mode CR + + -analytical_expression -5.7305523333595 0 1108.8249525172 3.0356569419004 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 5.7305523333595 ; b = 0 ; c = 0 ; d = -1108.8249525172 ; e = 0 ; f = -1.3183690588186 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 21228.306 -109.71066100687 25.24 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -453005.245397 -109.71066100687 25.24 0 0 0 + + # pcon description ((NaOH)0.5Si0.2O0.4:0.2H2O_ss1(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH1-NaSH, provisional data +(NaOH)0.5Si0.2O0.4:0.2H2O_ss1(gel) + 1 (NaOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 Na+ +0.20000000 Si(OH)4 + log_k 5.410 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: provisional data. exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -433074.74840023 J mol-1, calculation mode CGHF + # DFH298 = -480865.64326 J mol-1, calculation mode CR + # S298 = 40.76015321224 J mol-1 K-1, calculation mode CR + + -analytical_expression -12.609285968906 0 1575.2175031619 5.1470261025605 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 12.609285968906 ; b = 0 ; c = 0 ; d = -1575.2175031619 ; e = 0 ; f = -2.235325034554 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 30157.32925 -241.40310008517 42.795 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -433797.889397 -241.40310008517 42.795 0 0 0 + + # pcon description (SiO2:1H2O_ss1(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH1-SH, provisional data +SiO2:1H2O_ss1(gel) + 1 SiO2:1H2O = -1.00000000 H2O +1.00000000 Si(OH)4 + log_k -2.600 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: provisional data + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -1086883.960666 J mol-1, calculation mode CGHF + # DFH298 = -1190732.2163 J mol-1, calculation mode CR + # S298 = 108.90924389059 J mol-1 K-1, calculation mode CR + + -analytical_expression -0.00033448954638817 0 -775.09027194174 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 0.00033448954638817 ; b = 0 ; c = 0 ; d = 775.09027194174 ; e = 0 ; f = 0 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -14839 -0.0064037578054226 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1086882.069235 -0.0064037578054226 0 0 0 0 + + # pcon description ((Ca(OH)2)0.8333SiO2:1H2O_ss1(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH1-TobCa, provisional data +(Ca(OH)2)0.8333SiO2:1H2O_ss1(gel) + 1 (Ca(OH)2)0.8333SiO2:1H2O = +0.83330000 Ca+2 +0.66660000 H2O -1.66660000 H+ +1.00000000 Si(OH)4 + log_k 11.021 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: provisional data. exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -1865006.232197 J mol-1, calculation mode CGHF + # DFH298 = -2061545.3943 J mol-1, calculation mode CR + # S298 = 112.52817284803 J mol-1 K-1, calculation mode CR + + -analytical_expression -13.777125780941 0 3023.2166543869 5.923860816813 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 13.777125780941 ; b = 0 ; c = 0 ; d = -3023.2166543869 ; e = 0 ; f = -2.5727000643048 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 57879.0801 -263.76123770877 49.254 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1870035.4076588 -263.76123770877 49.254 0 0 0 + + # pcon description ((Ca(OH)2)1.00002Si0.6O1.2:0.6H2O_ss2(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH2-JenCa, provisional data +(Ca(OH)2)1.00002Si0.6O1.2:0.6H2O_ss2(gel) + 1 (Ca(OH)2)1.00002Si0.6O1.2:0.6H2O = +1.00002000 Ca+2 +1.40004000 H2O -2.00004000 H+ +0.60000000 Si(OH)4 + log_k 17.605 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: provisional data. exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -1569843.2098835 J mol-1, calculation mode CGHF + # DFH298 = -1742723.22298 J mol-1, calculation mode CR + # S298 = 71.917943286487 J mol-1 K-1, calculation mode CR + + -analytical_expression -22.977532567393 0 5250.0228153514 9.2844918101007 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 22.977532567393 ; b = 0 ; c = 0 ; d = -5250.0228153514 ; e = 0 ; f = -4.0322035604026 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 100510.9874 -439.90179997145 77.196 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1569822.1815767 -439.90179997145 77.196 0 0 0 + + # pcon description ((KOH)0.5Si0.2O0.4:0.2H2O_ss2(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH2-KSH, provisional data +(KOH)0.5Si0.2O0.4:0.2H2O_ss2(gel) + 1 (KOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 K+ +0.20000000 Si(OH)4 + log_k 6.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: provisional data. exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -439985.34040243 J mol-1, calculation mode CGHF + # DFH298 = -487604.64326 J mol-1, calculation mode CR + # S298 = 48.025675607681 J mol-1 K-1, calculation mode CR + + -analytical_expression -5.7308990344751 0 1258.0033214548 3.0356569419004 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 5.7308990344751 ; b = 0 ; c = 0 ; d = -1258.0033214548 ; e = 0 ; f = -1.3183690588186 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 24084.306 -109.71729855354 25.24 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -450149.245397 -109.71729855354 25.24 0 0 0 + + # pcon description ((NaOH)0.5Si0.2O0.4:0.2H2O_ss2(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH2-NaSH, provisional data +(NaOH)0.5Si0.2O0.4:0.2H2O_ss2(gel) + 1 (NaOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 Na+ +0.20000000 Si(OH)4 + log_k 5.909 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: provisional data. exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -430226.43885251 J mol-1, calculation mode CGHF + # DFH298 = -478016.64326 J mol-1, calculation mode CR + # S298 = 40.762469000551 J mol-1 K-1, calculation mode CR + + -analytical_expression -12.609406330068 0 1724.0302388423 5.1470261025605 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 12.609406330068 ; b = 0 ; c = 0 ; d = -1724.0302388423 ; e = 0 ; f = -2.235325034554 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 33006.32925 -241.40540438358 42.795 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -430948.889397 -241.40540438358 42.795 0 0 0 + + # pcon description ((Ca(OH)2)0.8333SiO2:1H2O_ss2(gel)): Original reaction from LOT/KUL2019, Table B2, ECSH2-TobCa, provisional data +(Ca(OH)2)0.8333SiO2:1H2O_ss2(gel) + 1 (Ca(OH)2)0.8333SiO2:1H2O = +0.83330000 Ca+2 +0.66660000 H2O -1.66660000 H+ +1.00000000 Si(OH)4 + log_k 11.021 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: provisional data. exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -1865006.232197 J mol-1, calculation mode CGHF + # DFH298 = -2061545.3943 J mol-1, calculation mode CR + # S298 = 112.52817284803 J mol-1 K-1, calculation mode CR + + -analytical_expression -13.777125780941 0 3023.2166543869 5.923860816813 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 13.777125780941 ; b = 0 ; c = 0 ; d = -3023.2166543869 ; e = 0 ; f = -2.5727000643048 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 57879.0801 -263.76123770877 49.254 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1870035.4076588 -263.76123770877 49.254 0 0 0 + + # pcon description (SiO2(CaO)1.666667:2.1H2O_ss(gel)): Original reaction from LOT/KUL2019, Table B2, Jennite +SiO2(CaO)1.666667:2.1H2O_ss(gel) + 1 SiO2(CaO)1.666667:2.1H2O = +1.66666700 Ca+2 +1.76666700 H2O -3.33333400 H+ +1.00000000 Si(OH)4 + log_k 29.318 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2482126.954604 J mol-1, calculation mode CGHF + # DFH298 = -2725383.82591 J mol-1, calculation mode CR + # S298 = 138.18877051279 J mol-1 K-1, calculation mode CR + + -analytical_expression -19.395849536127 0 8669.5791040946 7.9355247633354 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 19.395849536127 ; b = 0 ; c = 0 ; d = -8669.5791040946 ; e = 0 ; f = -3.4463546157232 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 165977.937 -371.33095548414 65.98 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2483497.1925938 -371.33095548414 65.98 0 0 0 + + # pcon description (SiO2(CaO)0.833333:1.333333H2O_ss(gel)): Original reaction from LOT/KUL2019, Table B2, Tob-II +SiO2(CaO)0.833333:1.333333H2O_ss(gel) + 1 SiO2(CaO)0.833333:1.333333H2O = +0.83333300 Ca+2 +0.16666600 H2O -1.66666600 H+ +1.00000000 Si(OH)4 + log_k 11.145 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -1745762.1716503 J mol-1, calculation mode CGHF + # DFH298 = -1917852.17808 J mol-1, calculation mode CR + # S298 = 77.91549771659 J mol-1 K-1, calculation mode CR + + -analytical_expression -13.919049670422 0 3071.2686367014 5.9661964445289 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 13.919049670422 ; b = 0 ; c = 0 ; d = -3071.2686367014 ; e = 0 ; f = -2.5910861938097 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 58799.0289 -266.478351666 49.606 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1750579.1946727 -266.478351666 49.606 0 0 0 + + # pcon description ((CaO)1.5(SiO2)0.6667:2.5H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, CSHQ-JenD +(CaO)1.5(SiO2)0.6667:2.5H2O_ss3(gel) + 1 (CaO)1.5(SiO2)0.6667:2.5H2O = +1.50000000 Ca+2 +2.66660000 H2O -3.00000000 H+ +0.66670000 Si(OH)4 + log_k 28.732 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2170396.8937824 J mol-1, calculation mode CGHF + # DFH298 = -2401868.1463072 J mol-1, calculation mode CR + # S298 = 172.34608027584 J mol-1 K-1, calculation mode CR + + -analytical_expression -15.591692854345 0 8609.716710531 6.242460469709 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 15.591692854345 ; b = 0 ; c = 0 ; d = -8609.716710531 ; e = 0 ; f = -2.7110661354938 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 164831.87945 -298.50088259527 51.903 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2169568.2807151 -298.50088259527 51.903 0 0 0 + + # pcon description ((CaO)0.6667(SiO2):1.5H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, CSHQ-TobH +(CaO)0.6667(SiO2):1.5H2O_ss3(gel) + 1 (CaO)0.6667(SiO2):1.5H2O = +0.66670000 Ca+2 +0.16670000 H2O -1.33340000 H+ +1.00000000 Si(OH)4 + log_k 8.288 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -1669962.3431135 J mol-1, calculation mode CGHF + # DFH298 = -1843547.1773 J mol-1, calculation mode CR + # S298 = 87.755085527142 J mol-1 K-1, calculation mode CR + + -analytical_expression -12.518840881665 0 2163.3821965225 5.476329934055 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 12.518840881665 ; b = 0 ; c = 0 ; d = -2163.3821965225 ; e = 0 ; f = -2.3783398714417 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 41417.66395 -239.6715409389 45.533 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1675852.8746173 -239.6715409389 45.533 0 0 0 + + # pcon description ((CaO)0.833375(SiO2)0.6667:1.833425H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, CSHQ-TobD +(CaO)0.833375(SiO2)0.6667:1.833425H2O_ss3(gel) + 1 (CaO)0.833375(SiO2)0.6667:1.833425H2O = +0.83337500 Ca+2 +1.33340000 H2O -1.66675000 H+ +0.66670000 Si(OH)4 + log_k 13.656 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -1571781.36044 J mol-1, calculation mode CGHF + # DFH298 = -1743691.2153072 J mol-1, calculation mode CR + # S298 = 120.52870894185 J mol-1 K-1, calculation mode CR + + -analytical_expression -10.916686881375 0 3959.3694103451 4.5638287764402 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 10.916686881375 ; b = 0 ; c = 0 ; d = -3959.3694103451 ; e = 0 ; f = -1.9820456539593 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 75801.5999 -208.99851603982 37.946 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1573928.6887636 -208.99851603982 37.946 0 0 0 + + # pcon description ((CaO)1.3333(SiO2):2.1667H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, CSHQ-JenH +(CaO)1.3333(SiO2):2.1667H2O_ss3(gel) + 1 (CaO)1.3333(SiO2):2.1667H2O = +1.33330000 Ca+2 +1.50000000 H2O -2.66660000 H+ +1.00000000 Si(OH)4 + log_k 22.181 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2275340.3759348 J mol-1, calculation mode CGHF + # DFH298 = -2508192.1163 J mol-1, calculation mode CR + # S298 = 140.58573897113 J mol-1 K-1, calculation mode CR + + -analytical_expression -17.10920021899 0 6470.5631077769 7.107815132822 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 17.10920021899 ; b = 0 ; c = 0 ; d = -6470.5631077769 ; e = 0 ; f = -3.086884890573 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 123878.0687 -327.55335893143 59.098 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2278072.2352465 -327.55335893143 59.098 0 0 0 + + # pcon description ((KOH)0.5Si0.2O0.4:0.2H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, KSiOH +(KOH)0.5Si0.2O0.4:0.2H2O_ss3(gel) + 1 (KOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 K+ +0.20000000 Si(OH)4 + log_k 5.800 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: LOT/LE 2012 + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -441126.94743558 J mol-1, calculation mode CGHF + # DFH298 = -490700.64326 J mol-1, calculation mode CR + # S298 = 41.47060947705 J mol-1 K-1, calculation mode CR + + -analytical_expression -3.8002431027365 0 1025.5858776161 2.4896235617012 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 3.8002431027365 ; b = 0 ; c = 0 ; d = -1025.5858776161 ; e = 0 ; f = -1.0812297748631 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 19634.705 -72.755147939395 20.7 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -454598.846397 -72.755147939395 20.7 0 0 0 + + # pcon description ((NaOH)0.5Si0.2O0.4:0.2H2O_ss3(gel)): Original reaction from LOT/KUL2019, Table B2, NaSiOH +(NaOH)0.5Si0.2O0.4:0.2H2O_ss3(gel) + 1 (NaOH)0.5Si0.2O0.4:0.2H2O = +0.30000000 H2O -0.50000000 H+ +0.50000000 Na+ +0.20000000 Si(OH)4 + log_k 5.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: LOT/LE 2012 + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -431419.41820216 J mol-1, calculation mode CGHF + # DFH298 = -479062.64326 J mol-1, calculation mode CR + # S298 = 41.255440154817 J mol-1 K-1, calculation mode CR + + -analytical_expression -9.8032196869912 0 1543.3277931437 4.1734269367648 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 9.8032196869912 ; b = 0 ; c = 0 ; d = -1543.3277931437 ; e = 0 ; f = -1.8124962892633 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 29546.805 -187.68133493772 34.7 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -434408.413647 -187.68133493772 34.7 0 0 0 + + # pcon description ((CaO)1.5(SiO2)1:2.5H2O_ss4(gel)): Original reaction from LOT/KUL2019, Table B2, CSH3T-T2C +(CaO)1.5(SiO2)1:2.5H2O_ss4(gel) + 1 (CaO)1.5(SiO2)1:2.5H2O = +1.50000000 Ca+2 +2.00000000 H2O -3.00000000 H+ +1.00000000 Si(OH)4 + log_k 25.273 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2468414.0750407 J mol-1, calculation mode CGHF + # DFH298 = -2724309.2163 J mol-1, calculation mode CR + # S298 = 165.07449066143 J mol-1 K-1, calculation mode CR + + -analytical_expression -18.24236218638 0 7428.0782009436 7.5174604396411 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 18.24236218638 ; b = 0 ; c = 0 ; d = -7428.0782009436 ; e = 0 ; f = -3.2647915868621 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 142209.5676 -349.24759383903 62.504 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2470463.680185 -349.24759383903 62.504 0 0 0 + + # pcon description ((CaO)1.25(SiO2)1.25:2.5H2O_ss4(gel)): Original reaction from LOT/KUL2019, Table B2, CSH3T-T5C +(CaO)1.25(SiO2)1.25:2.5H2O_ss4(gel) + 1 (CaO)1.25(SiO2)1.25:2.5H2O = +1.25000000 Ca+2 +1.25000000 H2O -2.50000000 H+ +1.25000000 Si(OH)4 + log_k 18.139 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2520374.268797 J mol-1, calculation mode CGHF + # DFH298 = -2784515.520375 J mol-1, calculation mode CR + # S298 = 157.3659011303 J mol-1 K-1, calculation mode CR + + -analytical_expression -18.519199895765 0 5127.8045008184 7.8642036632345 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 18.519199895765 ; b = 0 ; c = 0 ; d = -5127.8045008184 ; e = 0 ; f = -3.4153802555061 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 98171.13405 -354.54761490531 65.387 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2525741.1846188 -354.54761490531 65.387 0 0 0 + + # pcon description ((CaO)1(SiO2)1.5:2.5H2O_ss4(gel)): Original reaction from LOT/KUL2019, Table B2, CSH3T-TobH +(CaO)1(SiO2)1.5:2.5H2O_ss4(gel) + 1 (CaO)1(SiO2)1.5:2.5H2O = +1.00000000 Ca+2 +0.50000000 H2O -2.00000000 H+ +1.50000000 Si(OH)4 + log_k 12.530 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2563629.7089255 J mol-1, calculation mode CGHF + # DFH298 = -2836036.82445 J mol-1, calculation mode CR + # S298 = 149.59105760693 J mol-1 K-1, calculation mode CR + + -analytical_expression -18.821611636367 0 3282.4697955361 8.2209294354087 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 18.821611636367 ; b = 0 ; c = 0 ; d = -3282.4697955361 ; e = 0 ; f = -3.570304289914 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 62842.44695 -360.33724739231 68.353 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2572308.9426025 -360.33724739231 68.353 0 0 0 + +Ca(SO4):0.5H2O(cr) + 1 Ca(SO4):0.5H2O = +1.00000000 Ca+2 +0.50000000 H2O +1.00000000 SO4-2 + log_k -3.887 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1437565.4253883 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 10274.389073635 5.9687161492757 -210500.54267486 -4477.7299176138 0 -0.0030595658417198 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -10274.389073635 ; b = -5.9687161492757 ; c = 0.0030595658417198 ; d = 210500.54267486 ; e = 0 ; f = 1944.6533946728 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -4030000 196701.5735 -37230.0854 114.2701381 -0.05857491 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5445380.80685 196701.5735 -37230.0854 114.2701381 -0.05857491 0 + +Ca(SeO3):H2O(cr) + 1 Ca(SeO3):H2O = +1.00000000 Ca+2 +1.00000000 H2O +1.00000000 SeO3-2 + log_k -6.610 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -1190069.0004744 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression -5.4144185 -0.00401 0 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 333.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # data description: Original solubility product data: LogK(T) = -6.61-0.0040(T-298.15K) + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 5.4144185 ; b = 0.00401 ; c = 0 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BIS/HAG2016 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -103.65832088206 0 -0.076770915794015 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1152338.84265 -103.65832088206 0 -0.076770915794015 0 0 + +Ca(SeO4):2H2O(cr) + 1 Ca(SeO4):2H2O = +1.00000000 Ca+2 +2.00000000 H2O +1.00000000 SeO4-2 + log_k -2.601 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -1481418.4046724 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 0.79791 -0.0114 0 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 333.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: Original solubility product data: LogK(T) = -2.601-0.0114(T-298.15K) + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -0.79791 ; b = 0.0114 ; c = 0 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BIS/HAG2016 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 15.275880653666 0 -0.21825148130967 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1466571.78735 15.275880653666 0 -0.21825148130967 0 0 + +Ca0.5NpO2(OH)2:1.3H2O(s) + 1 Ca0.5NpO2(OH)2:1.3H2O = +0.50000000 Ca+2 +3.30000000 H2O -2.00000000 H+ +1.00000000 NpO2+ + log_k 12.260 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: FEL/ALT2016 + # Editor: Cevirim + # ref. state data + # DFG298 = -1896750.6501809 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +Ca2Cl2(OH)2(cr) + 1 Ca2Cl2(OH)2 = +2.00000000 Ca+2 +2.00000000 Cl- +2.00000000 H2O -2.00000000 H+ + log_k 27.108 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1687598.4541602 J mol-1, calculation mode CGHF + # DFH298 = -1824001.1438403 J mol-1, calculation mode CR + # S298 = 184.59613707829 J mol-1 K-1, calculation mode CR + + -analytical_expression 1624.55 1.96624 0 -831.02368332739 0 -0.00143276 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -1624.55 ; b = -1.96624 ; c = 0.00143276 ; d = 0 ; e = 0 ; f = 360.909 + # LOGKT value reference: SOH2020 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 31101.793329967 -6909.5547252624 37.643402860555 -0.027429999329934 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1842329.67705 31101.793329967 -6909.5547252624 37.643402860555 -0.027429999329934 0 + +Ca4Cl2(OH)6:12H2O(cr) + 1 Ca4Cl2(OH)6:12H2O = +4.00000000 Ca+2 +2.00000000 Cl- +18.00000000 H2O -6.00000000 H+ + log_k 68.988 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -6348403.0117732 J mol-1, calculation mode CGHF + # DFH298 = -7385197.5819417 J mol-1, calculation mode CR + # S298 = 718.58297226734 J mol-1 K-1, calculation mode CR + + -analytical_expression 462.71 -2.48486 0 0 0 0.00390511 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 313.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -462.71 ; b = 2.48486 ; c = -0.00390511 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: SOH2020 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 8858.521308491 0 -47.572313670802 0.074762810717298 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6742187.04165 8858.521308491 0 -47.572313670802 0.074762810717298 0 + +CaNpO2(OH)2.6Cl0.4:2H2O(s) + 1 CaNpO2(OH)2.6Cl0.4:2H2O = +1.00000000 Ca+2 +0.40000000 Cl- +4.60000000 H2O -2.60000000 H+ +1.00000000 NpO2+ + log_k 19.890 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: FEL/ALT2016 + # Editor: Cevirim + # ref. state data + # DFG298 = -2490371.124735 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +CaU2O7:3H2O(cr) + 1 CaU2O7:3H2O = +1.00000000 Ca+2 +6.00000000 H2O -6.00000000 H+ +2.00000000 UO2+2 + log_k 23.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 5 + # LOGK298 value reference: ALT/NEC2006 + # Editor: Richter + # ref. state data + # DFG298 = -3747181.2929765 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Calcite + 1 Ca(CO3) = +1.00000000 CO3-2 +1.00000000 Ca+2 + log_k -8.434 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1128850.2673 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Carnallite + 1 KMgCl3:6H2O = +3.00000000 Cl- +6.00000000 H2O +1.00000000 K+ +1.00000000 Mg+2 + log_k 4.330 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2529664.1997873 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -105.81743031446 -0.048091411909587 1645.6270984516 48.078341740333 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 105.81743031446 ; b = 0.048091411909587 ; c = 0 ; d = -1645.6270984516 ; e = 0 ; f = -20.880158516886 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 31505.27368 -2025.85817 399.7473724 -0.920702567 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2522876.420195 -2025.85817 399.7473724 -0.920702567 0 0 + +Cejkaite + 1 Na4(UO2(CO3)3) = +3.00000000 CO3-2 +4.00000000 Na+ +1.00000000 UO2+2 + log_k -27.180 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: 4Na<+> UO2(CO3)3<4-> = Na4(UO2)(CO3)3(cr); original value 5.34 +-0.160 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3739206.1910004 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Celestite + 1 Sr(SO4) = +1.00000000 SO4-2 +1.00000000 Sr+2 + log_k -6.550 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 4 + # LOGK298 value reference: DYR/IVA1969 + # Editor: Scharge + # ref. state data + # DFG298 = -1345255.7326025 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Chernikovite + 1 UO2(HPO4):4H2O = +4.00000000 H2O +1.00000000 H+ +1.00000000 PO4-3 +1.00000000 UO2+2 + log_k -24.202 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: 4H2O(l)+H3PO4<0> + UO2<2+> = 2H+ + UO2(HPO4):4H2O(cr), original value + # 2.500+-0.090 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3064749.3212323 J mol-1, calculation mode CRLOGK + # DFH298 = -3469967.9677323 J mol-1, calculation mode CGHF + # S298 = 346 J mol-1 K-1, GUI/FAN2003 + + + # pcon description (Na2U2O7:H2O(cr)): alternative formula NaUO2OOH(cr) +Clarkeite + 1 Na2U2O7:H2O = +4.00000000 H2O -6.00000000 H+ +2.00000000 Na+ +2.00000000 UO2+2 + log_k 24.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 3 + # data description: original formation reaction in [ALT/YAL2017]: Na<+> + UO2<2+> + 2 H2O(l) = 0.5 Na2U2O7:H2O(cr) + + # 3H<+> with logK=-12.2+-0.2; alternative formula NaUO2OOH(cr); same logK in [NEC/FAN2001] and + # [ALTBRE2004] (but other formation reactions) + # LOGK298 value reference: ALT/YAL2017 + # Editor: Richter + # ref. state data + # DFG298 = -3238292.2522456 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +Cm(CO3)(OH):0.5H2O(cr) + 1 Cm(CO3)(OH):0.5H2O = +1.00000000 CO3-2 +1.00000000 Cm+3 +1.50000000 H2O -1.00000000 H+ + log_k -8.399 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 2, 2 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1527488.3819677 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Cm(CO3)(OH)_hyd(am) + 1 Cm(CO3)(OH) = +1.00000000 CO3-2 +1.00000000 Cm+3 +1.00000000 H2O -1.00000000 H+ + log_k -6.199 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 2, 2 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1396360.5314497 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Cm(OH)3(am) + 1 Cm(OH)3 = +1.00000000 Cm+3 +3.00000000 H2O -3.00000000 H+ + log_k 16.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1210891.3269775 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# Cm(OH)3(cr) +# 1 Cm(OH)3 = +1.00000000 Cm+3 +3.00000000 H2O -3.00000000 H+ +# log_k 15.600 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 2, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1218311.7816177 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable +# + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# Cm2(CO3)3_hyd(am) +# 1 Cm2(CO3)3 = +3.00000000 CO3-2 +2.00000000 Cm+3 +# log_k -33.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 2, 2 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2966220.5032327 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable +# + +Coffinite + 1 U(SiO4) = -4.00000000 H+ +1.00000000 Si(OH)4 +1.00000000 U+4 + log_k -5.250 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: SZE/MES2016 + # Editor: Richter + # ref. state data + # DFG298 = -1869009.9708728 J mol-1, calculation mode CRLOGK + # DFH298 = -1970000 J mol-1, GUO/SZE2015 + # S298 = 140.59178256841 J mol-1 K-1, calculation mode CGHF + + +Cs2(SO4)(cr) + 1 Cs2(SO4) = +2.00000000 Cs+ +1.00000000 SO4-2 + log_k 0.660 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: SCH/MUN2012 + # Editor: Scharge + # ref. state data + # DFG298 = -1323148.0105596 J mol-1, calculation mode CRLOGK + # DFH298 = -1442675.7492596 J mol-1, calculation mode CGHF + # S298 = 211.92 J mol-1 K-1, PAU/KHR1968 + + +Cs2CaCl4:2H2O(s) + 1 Cs2CaCl4:2H2O = +1.00000000 Ca+2 +4.00000000 Cl- +2.00000000 Cs+ +2.00000000 H2O + log_k 6.310 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: SCH/MUN2013 + # Editor: Scharge + # ref. state data + # DFG298 = -2098853.3391849 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Cs2Mg(SO4)2:6H2O(s) + 1 Cs2Mg(SO4)2:6H2O = +2.00000000 Cs+ +6.00000000 H2O +1.00000000 Mg+2 +2.00000000 SO4-2 + log_k -4.260 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: SCH/MUN2013 + # Editor: Scharge + # ref. state data + # DFG298 = -3973453.1007517 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Cs5CaCl7(s) + 1 Cs5CaCl7 = +1.00000000 Ca+2 +7.00000000 Cl- +5.00000000 Cs+ + log_k 10.080 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: SCH/MUN2013 + # Editor: Scharge + # ref. state data + # DFG298 = -2871074.7298033 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +CsCl(cr) + 1 CsCl = +1.00000000 Cl- +1.00000000 Cs+ + log_k 1.530 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: SCH/MUN2012 + # Editor: Scharge + # ref. state data + # DFG298 = -413940.47611769 J mol-1, calculation mode CRLOGK + # DFH298 = -442443.76519269 J mol-1, calculation mode CGHF + # S298 = 101.17 J mol-1 K-1, LEM/FUG2001 + + +CsMgCl3:6H2O(s) + 1 CsMgCl3:6H2O = +3.00000000 Cl- +1.00000000 Cs+ +6.00000000 H2O +1.00000000 Mg+2 + log_k 4.060 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: SCH/MUN2013 + # Editor: Scharge + # ref. state data + # DFG298 = -2540152.8957295 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Dansite + 1 Na21MgCl3(SO4)10 = +3.00000000 Cl- +1.00000000 Mg+2 +21.00000000 Na+ +10.00000000 SO4-2 + log_k 0.969 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -13784553.287277 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 1389.6169819657 -3.9410872897586 -159416.29187188 0 0 0.0036118795338518 + # datatype: LOGKT, si unit: - + # temperature range min - max: 313.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -1389.6169819657 ; b = 3.9410872897586 ; c = -0.0036118795338518 ; d = 159416.29187188 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -3052000 26604 0 -75.45150039 0.06914886934 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -16842085.954775 26604 0 -75.45150039 0.06914886934 0 + +Dolomite + 1 CaMg(CO3)2 = +2.00000000 CO3-2 +1.00000000 Ca+2 +1.00000000 Mg+2 + log_k -17.079 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2161470.132975 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Epsomite + 1 Mg(SO4):7H2O = +7.00000000 H2O +1.00000000 Mg+2 +1.00000000 SO4-2 + log_k -1.881 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2870099.3609921 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -7.6622301478085 0.031629885954005 0 0 0 -4.1053029208767E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 343.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 7.6622301478085 ; b = -0.031629885954005 ; c = 4.1053029208767E-5 ; d = 0 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -146.692199 0 0.6055492246 -0.0007859538299 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2859361.8395 -146.692199 0 0.6055492246 -0.0007859538299 0 + + # pcon description (Ca6Al2(SO4)3(OH)12:24H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite30. Thermodynamic data from + # hydration-dehydration experiments. +Ca6Al2(SO4)3(OH)12:24H2O_ss(cr) + 1 Ca6Al2(SO4)3(OH)12:24H2O = +2.00000000 Al(OH)4- +6.00000000 Ca+2 +28.00000000 H2O -4.00000000 H+ +3.00000000 SO4-2 + log_k 11.762 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -14733058.56418 J mol-1, calculation mode CGHF + # DFH298 = -16954318.392 J mol-1, calculation mode CR + # S298 = 1796.2080317971 J mol-1 K-1, calculation mode CR + + -analytical_expression 272.82174407552 0 -9993.5578859385 -91.95683209233 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -272.82174407552 ; b = 0 ; c = 0 ; d = 9993.5578859385 ; e = 0 ; f = 39.936344751003 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -191325.3344 5223.1359454359 -764.576 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -14991521.8082 5223.1359454359 -764.576 0 0 0 + + # pcon description (Ca6Al2(SO4)3(OH)12:26H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite +Ca6Al2(SO4)3(OH)12:26H2O_ss(cr) + 1 Ca6Al2(SO4)3(OH)12:26H2O = +2.00000000 Al(OH)4- +6.00000000 Ca+2 +30.00000000 H2O -4.00000000 H+ +3.00000000 SO4-2 + log_k 11.161 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -15210769.725515 J mol-1, calculation mode CGHF + # DFH298 = -17539017.392 J mol-1, calculation mode CR + # S298 = 1903.8810626025 J mol-1 K-1, calculation mode CR + + -analytical_expression 249.81281844295 0 -9575.4289226325 -83.467817105277 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -249.81281844295 ; b = 0 ; c = 0 ; d = 9575.4289226325 ; e = 0 ; f = 36.249612385332 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -183320.3111 4782.6331294137 -693.994 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -15457797.4171 4782.6331294137 -693.994 0 0 0 + + # pcon description (Ca4Al2Cl2(OH)12:4H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AClH10 +Friedels_salt + 1 Ca4Al2Cl2(OH)12:4H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +2.00000000 Cl- +8.00000000 H2O -4.00000000 H+ + log_k 28.887 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAL2010. Exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -6817313.0849166 J mol-1, calculation mode CGHF + # DFH298 = -7610279.392 J mol-1, calculation mode CR + # S298 = 734.43497389449 J mol-1 K-1, calculation mode CR + + -analytical_expression 133.57257553487 0 3525.1880971582 -47.085155950261 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -133.57257553487 ; b = 0 ; c = 0 ; d = -3525.1880971582 ; e = 0 ; f = 20.448823408752 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 67489.2565 2557.2291642837 -391.49 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6914711.84025 2557.2291642837 -391.49 0 0 0 + +Gaylussite + 1 CaNa2(CO3)2:5H2O = +2.00000000 CO3-2 +1.00000000 Ca+2 +5.00000000 H2O +2.00000000 Na+ + log_k -9.415 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3371953.383711 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Gibbsite + 1 Al(OH)3 = +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+ + log_k -15.123 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1154891.3870461 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 18.1759 0 -4953.31 -6.7431489968882 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: Recalculated from data in [HUM/BER2002]. Stability range: HUM/BER2002: Data evaluated between 25 and + # 100˚C. + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -18.1759 ; b = 0 ; c = 0 ; d = 4953.31 ; e = 0 ; f = 2.9285124 + # LOGKT value reference: HUM/BER2002 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -94830.460077719 347.97518413477 -56.065979766117 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1163398.7520277 347.97518413477 -56.065979766117 0 0 0 + +Glaserite + 1 K6Na2(SO4)4 = +6.00000000 K+ +2.00000000 Na+ +4.00000000 SO4-2 + log_k -7.605 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -5238392.2907448 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -42.704546896949 0.19512601459011 0 0 0 -0.00025960917239246 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 42.704546896949 ; b = -0.19512601459011 ; c = 0.00025960917239246 ; d = 0 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -817.571878 0 3.735657062 -0.004970177043 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5194981.1222 -817.571878 0 3.735657062 -0.004970177043 0 + +Glauberite + 1 Na2Ca(SO4)2 = +1.00000000 Ca+2 +2.00000000 Na+ +2.00000000 SO4-2 + log_k -5.216 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2594491.9266198 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 195.79368663869 0 -8295.6327584686 -69.989973623188 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 373.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -195.79368663869 ; b = 0 ; c = 0 ; d = 8295.6327584686 ; e = 0 ; f = 30.396259333105 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -158818.59301554 3748.43953905 -581.93163569 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2723539.5241155 3748.43953905 -581.93163569 0 0 0 + +Goergeyite + 1 K2Ca5(SO4)6:H2O = +5.00000000 Ca+2 +1.00000000 H2O +2.00000000 K+ +6.00000000 SO4-2 + log_k -25.307 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -8174671.8945238 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 596.87997143348 0 -26693.830846641 -215.26357435805 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -596.87997143348 ; b = 0 ; c = 0 ; d = 26693.830846641 ; e = 0 ; f = 93.487782498471 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -511049.2208 11427.173794 -1789.808989 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8541266.3942 11427.173794 -1789.808989 0 0 0 + +Gypsum + 1 Ca(SO4):2H2O = +1.00000000 Ca+2 +2.00000000 H2O +1.00000000 SO4-2 + log_k -4.556 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1797096.284 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 6498.8020828832 3.8477888365149 -132242.25405343 -2840.4558051224 0 -0.0020081436177068 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -6498.8020828832 ; b = -3.8477888365149 ; c = 0.0020081436177068 ; d = 132242.25405343 ; e = 0 ; f = 1233.5942822547 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -2531757.2917543 124418.55047601 -23616.96979169 73.66531608 -0.0384455958 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4302848.5727543 124418.55047601 -23616.96979169 73.66531608 -0.0384455958 0 + +Haiweeite + 1 Ca((UO2)2(Si2O5)3):5H2O = +1.00000000 Ca+2 -4.00000000 H2O -6.00000000 H+ +6.00000000 Si(OH)4 +2.00000000 UO2+2 + log_k -5.520 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 3, 3, 4 + # data description: ATTENTION: [HEM1982] estimated DFG298=-9396+-25kJ/mol; no logK from solubility experiments are + # available, the here entered logK is calculated from DFG!, otherwise the mineral is relevant, and so + # the logK should be used with reservation; no neutral complex + # LOGK298 value reference: HEM1982 + # Editor: Richter + # ref. state data + # DFG298 = -9395955.0195207 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Halite + 1 NaCl = +1.00000000 Cl- +1.00000000 Na+ + log_k 1.593 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -384079.59190341 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 1964.7202630632 0.58019872356981 -82821.830265812 -761.04544662938 3760437.7407661 -0.0001965653545164 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 480.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -1964.7202630632 ; b = -0.58019872356981 ; c = 0.0001965653545164 ; d = 82821.830265812 ; e = -3760437.7407661 ; f = 330.51783794874 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -1585611 37614.26246 -6327.712366 11.10781391 -0.003763213 71992993 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1978782.262425 37614.26246 -6327.712366 11.10781391 -0.003763213 71992993 + + # pcon description (Ca4Al2(CO3)0.5(OH)13:5.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, hemicarbonate +Hemicarboaluminate + 1 Ca4Al2(CO3)0.5(OH)13:5.5H2O = +2.00000000 Al(OH)4- +0.50000000 CO3-2 +4.00000000 Ca+2 +10.50000000 H2O -5.00000000 H+ + log_k 40.879 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7343226.2665088 J mol-1, calculation mode CGHF + # DFH298 = -8276173.392 J mol-1, calculation mode CR + # S298 = 716.39000841465 J mol-1 K-1, calculation mode CR + + -analytical_expression 62.269730493452 0 9549.7755422458 -21.589125516717 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -62.269730493452 ; b = 0 ; c = 0 ; d = -9549.7755422458 ; e = 0 ; f = 9.3760380810269 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 182829.18055 1192.1456948202 -179.503 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7393735.8555 1192.1456948202 -179.503 0 0 0 + + # pcon description (Ca4Al2C0.5O8:10.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, hemicarbonat10.5. Thermodynamic data from + # hydration-dehydration experiments. +Hemicarboaluminate_10.5H2O + 1 Ca4Al2C0.5O8:10.5H2O = +2.00000000 Al(OH)4- +0.50000000 CO3-2 +4.00000000 Ca+2 +9.00000000 H2O -5.00000000 H+ + log_k 42.610 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -6977635.1834869 J mol-1, calculation mode CGHF + # DFH298 = -7819500.392 J mol-1, calculation mode CR + # S298 = 671.9962548613 J mol-1 K-1, calculation mode CR + + -analytical_expression 77.626343970132 0 10184.187264123 -27.955586077833 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -77.626343970132 ; b = 0 ; c = 0 ; d = -10184.187264123 ; e = 0 ; f = 12.140956771974 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 194974.90845 1486.146014047 -232.437 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7025879.65345 1486.146014047 -232.437 0 0 0 + + # pcon description (Ca4Al2C0.5O8:9H2O(cr)): Original reaction from LOT/KUL2019, Table B2, hemicarbonate9. Thermodynamic data from + # hydration-dehydration experiments. +Hemicarboaluminate_9H2O + 1 Ca4Al2C0.5O8:9H2O = +2.00000000 Al(OH)4- +0.50000000 CO3-2 +4.00000000 Ca+2 +7.50000000 H2O -5.00000000 H+ + log_k 45.609 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -6604806.3118748 J mol-1, calculation mode CGHF + # DFH298 = -7356026.392 J mol-1, calculation mode CR + # S298 = 626.13750519798 J mol-1 K-1, calculation mode CR + + -analytical_expression 93.058731744754 0 11173.868958762 -34.321806095609 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -93.058731744754 ; b = 0 ; c = 0 ; d = -11173.868958762 ; e = 0 ; f = 14.905770996276 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 213922.23265 1781.5970221133 -285.369 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6651221.8551 1781.5970221133 -285.369 0 0 0 + +Hexahydrite + 1 Mg(SO4):6H2O = +6.00000000 H2O +1.00000000 Mg+2 +1.00000000 SO4-2 + log_k -1.635 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2631554.7263263 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -5.4142694201484 0.025924976742224 0 0 0 -4.4439299816523E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 5.4142694201484 ; b = -0.025924976742224 ; c = 4.4439299816523E-5 ; d = 0 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -103.6553421 0 0.4963296291 -0.0008507834516 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2622221.5234 -103.6553421 0 0.4963296291 -0.0008507834516 0 + + # pcon description (Ca3Al2(OH)12(cr)): Original reaction from LOT/KUL2019, Table B2, C3AH6 +Hydrogarnet + 1 Ca3Al2(OH)12 = +2.00000000 Al(OH)4- +3.00000000 Ca+2 +4.00000000 H2O -4.00000000 H+ + log_k 35.505 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: LOT/PEL2012. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -5015733.1524396 J mol-1, calculation mode CGHF + # DFH298 = -5543859.392 J mol-1, calculation mode CR + # S298 = 425.0179129285 J mol-1 K-1, calculation mode CR + + -analytical_expression 6.9266045223869 0 11498.883630893 -4.036918591715 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -6.9266045223869 ; b = 0 ; c = 0 ; d = -11498.883630893 ; e = 0 ; f = 1.7532114682745 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 220144.59525 132.60892082958 -33.565 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4998252.34575 132.60892082958 -33.565 0 0 0 + + # pcon description (Mg4Al2(OH)14:3H2O(cr)): Original reaction from LOT/KUL2019, Table B2, hydrotalcite. Tentative value, recommended for PC + # based systems. +Hydrotalcite + 1 Mg4Al2(OH)14:3H2O = +2.00000000 Al(OH)4- +9.00000000 H2O -6.00000000 H+ +4.00000000 Mg+2 + log_k 27.988 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: Additional reference: LOT/WIN2006. Tentative value. recommended for PC based systems. Exact value + # was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -6407424.0987807 J mol-1, calculation mode CGHF + # DFH298 = -7207089.392 J mol-1, calculation mode CR + # S298 = 555.78146429872 J mol-1 K-1, calculation mode CR + + -analytical_expression -64.408426256033 0 14558.423212357 17.606930534692 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 64.408426256033 ; b = 0 ; c = 0 ; d = -14558.423212357 ; e = 0 ; f = -7.6465927744705 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 278719.07295 -1233.090740281 146.393 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6288461.51405 -1233.090740281 146.393 0 0 0 + +Hydroxylapatite + 1 Ca5(OH)(PO4)3 = +5.00000000 Ca+2 +1.00000000 H2O -1.00000000 H+ +3.00000000 PO4-3 + log_k -44.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # LOGK298 value reference: SCH2017 + # Editor: Scharge + # ref. state data + # DFG298 = -6330511.2767697 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +K(H2PO4)(cr) + 1 K(H2PO4) = +2.00000000 H+ +1.00000000 K+ +1.00000000 PO4-3 + log_k -20.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: SCH/MUN2013a + # Editor: Scharge + # ref. state data + # DFG298 = -1422161.7100184 J mol-1, calculation mode CRLOGK + # DFH298 = -1574770.9801184 J mol-1, calculation mode CGHF + # S298 = 134.9 J mol-1 K-1, STE/HOO1944 + + + # pcon description (K2U6O19:11H2O): original reaction from [CEV/YAL2018]: 1/3K<+> + UO2<2+> + 3H2O(l) = 1/6K2U6O19:11H2O(cr) + 7/3H<+> + # with logK=-6.3+-0.1; alternative formula K2(UO2)6O4(OH)6:8H2O(cr) +K-Compreignacite + 1 K2U6O19:11H2O = +18.00000000 H2O -14.00000000 H+ +2.00000000 K+ +6.00000000 UO2+2 + log_k 37.800 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 3 + # data description: original formation reaction in [CEV/YAL2018]: 1/3K<+> + UO2<2+> + 3H2O(l) = 1/6K2U6O19:11H2O(cr) + + # 7/3H<+> with logK=-6.3+-0.1; value re-evaluated from experimental data in [SAN/GRA1994] + # LOGK298 value reference: CEV/YAL2018 + # Editor: Richter + # ref. state data + # DFG298 = -10333085.098231 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +K2(CO3):1.5H2O(cr) + 1 K2(CO3):1.5H2O = +1.00000000 CO3-2 +1.50000000 H2O +2.00000000 K+ + log_k 3.048 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: NA (not applicable) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1431233.61895 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +K2(HPO4):3H2O(cr) + 1 K2(HPO4):3H2O = +3.00000000 H2O +1.00000000 H+ +2.00000000 K+ +1.00000000 PO4-3 + log_k -11.450 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: SCH/MUN2013a + # Editor: Scharge + # ref. state data + # DFG298 = -2367288.457954 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +K2(SeO3)(cr) + 1 K2(SeO3) = +2.00000000 K+ +1.00000000 SeO3-2 + log_k 4.183 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -903535.19532259 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression -29.4412 -0.0326336 0 17.52069999981 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 353.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 29.4412 ; b = 0.0326336 ; c = 0 ; d = 0 ; e = 0 ; f = -7.609143329 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -563.64785188897 145.67603535542 -0.62476592460239 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -927411.49105 -563.64785188897 145.67603535542 -0.62476592460239 0 0 + +K2(SeO3):4H2O(cr) + 1 K2(SeO3):4H2O = +4.00000000 H2O +2.00000000 K+ +1.00000000 SeO3-2 + log_k 2.632 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -1860950.1677595 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 2.23545 0.00132946 0 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 298.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -2.23545 ; b = -0.00132946 ; c = 0 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 42.797392446816 0 0.025452334591399 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1875972.75545 42.797392446816 0 0.025452334591399 0 0 + +K2(SeO4)(cr) + 1 K2(SeO4) = +2.00000000 K+ +1.00000000 SeO4-2 + log_k 1.318 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -996983.51016603 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression -2.85151 0.0298887 0 0 0 -5.33477E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 2.85151 ; b = -0.0298887 ; c = 5.33477E-5 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -54.591779076257 0 0.57221517977371 -0.0010213346096021 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1004504.11965 -54.591779076257 0 0.57221517977371 -0.0010213346096021 0 + +K2Mg(SeO4)2:6H2O(cr) + 1 K2Mg(SeO4)2:6H2O = +6.00000000 H2O +2.00000000 K+ +1.00000000 Mg+2 +2.00000000 SeO4-2 + log_k -2.868 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # LOGK298 value reference: HAG/MOO2012 + # Editor: Bok + # ref. state data + # DFG298 = -3338576.8139447 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +K2U2O7:1.5H2O(cr) + 1 K2U2O7:1.5H2O = +4.50000000 H2O -6.00000000 H+ +2.00000000 K+ +2.00000000 UO2+2 + log_k 24.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: original formation reaction in [ALT/YAL2017]: K<+> + UO2<2+> + 2.25 H2O(l) = 0.5 K2U2O7:H2O(cr) + + # 3H<+> with logK=-12.0+-0.2 + # LOGK298 value reference: CEV/YAL2018 + # Editor: Richter + # ref. state data + # DFG298 = -3400258.9581079 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +K3(HSO4)(SO4)(cr) + 1 K3(HSO4)(SO4) = +1.00000000 H+ +3.00000000 K+ +2.00000000 SO4-2 + log_k -3.504 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2355540.0706345 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 11644.275139808 6.0881318744272 -254992.94025561 -4994.6351915329 0 -0.0027989269948494 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 348.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -11644.275139808 ; b = -6.0881318744272 ; c = 0.0027989269948494 ; d = 254992.94025561 ; e = 0 ; f = 2169.1425028025 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -4881800 222927.8282 -41527.8943 116.5563335 -0.05358502 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7217337.6676 222927.8282 -41527.8943 116.5563335 -0.05358502 0 + +K3(PO4):7H2O(cr) + 1 K3(PO4):7H2O = +7.00000000 H2O +3.00000000 K+ +1.00000000 PO4-3 + log_k 0.282 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # LOGK298 value reference: SCH/MUN2013a + # Editor: Scharge + # ref. state data + # DFG298 = -3531392.5322473 J mol-1, calculation mode CRLOGK + # DFH298 = -4047856 J mol-1, GLU/MED1981a + # S298 = 545.99904124528 J mol-1 K-1, calculation mode CGHF + + +K3NpO2(CO3)2(s) + 1 K3NpO2(CO3)2 = +2.00000000 CO3-2 +3.00000000 K+ +1.00000000 NpO2+ + log_k -15.460 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2899339.679998 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +K8(HCO3)4(CO3)2:3H2O(cr) + 1 K8(HCO3)4(CO3)2:3H2O = +6.00000000 CO3-2 +3.00000000 H2O +4.00000000 H+ +8.00000000 K+ + log_k -34.338 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -6334900.007169 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +KNa(CO3):6H2O(cr) + 1 KNa(CO3):6H2O = +1.00000000 CO3-2 +6.00000000 H2O +1.00000000 K+ +1.00000000 Na+ + log_k -0.111 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2495838.895522 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (KNa(HPO4):5H2O(cr)): Original reaction equations logK= 0.935 +KNa(HPO4):5H2O(cr) + 1 KNa(HPO4):5H2O = +5.00000000 H2O +1.00000000 H+ +1.00000000 K+ +1.00000000 Na+ +1.00000000 PO4-3 + log_k -13.285 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: Original equation: K<+> + Na<+> + HPO4<2-> + 5H2O = KNaHPO4:5H2O(cr) log K = 0.935 + # LOGK298 value reference: SCH/MUN2015 + # Editor: Bok + # ref. state data + # DFG298 = -2831486.6817808 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +KNpO2(CO3)_hyd(s) + 1 KNpO2(CO3) = +1.00000000 CO3-2 +1.00000000 K+ +1.00000000 NpO2+ + log_k -13.150 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1793235.2111066 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Kainite + 1 K4Mg4Cl4(SO4)4:11H2O = +4.00000000 Cl- +11.00000000 H2O +4.00000000 K+ +4.00000000 Mg+2 +4.00000000 SO4-2 + log_k -0.514 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -9063910.2904137 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 114986.08717267 67.804226640062 -2332346.1204382 -50216.19603103 0 -0.035131968543738 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -114986.08717267 ; b = -67.804226640062 ; c = 0.035131968543738 ; d = 2332346.1204382 ; e = 0 ; f = 21808.616838448 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -44652402.06 2201390.673 -417522.5619 1298.101325 -0.6725960486 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -53713375.756 2201390.673 -417522.5619 1298.101325 -0.6725960486 0 + +Kalicinite + 1 K(HCO3) = +1.00000000 CO3-2 +1.00000000 H+ +1.00000000 K+ + log_k -10.044 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -867741.1188 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Kerolite + 1 Mg3Si4O10(OH)2:H2O = -3.00000000 H2O -6.00000000 H+ +3.00000000 Mg+2 +4.00000000 Si(OH)4 + log_k 26.040 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 4, 1, 4 + # LOGK298 value reference: ALT/BRE2011 + # Editor: Thoenen + # ref. state data + # DFG298 = -5742800.5730549 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Kieserite + 1 Mg(SO4):H2O = +1.00000000 H2O +1.00000000 Mg+2 +1.00000000 SO4-2 + log_k -0.123 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1437220.2429742 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 5.0329659661661 -0.010566046136563 0 0 0 -2.2559442166846E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 473.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -5.0329659661661 ; b = 0.010566046136563 ; c = 2.2559442166846E-5 ; d = 0 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 96.35534705 0 -0.2022853024 -0.0004318969955 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1436519.9429 96.35534705 0 -0.2022853024 -0.0004318969955 0 + + # pcon description (Ca4Al2(SO4)0.5Cl(OH)12:6H2O(cr)): Original reaction from LOT/KUL2019, Table B2, C4AsClH12 +Kuzels_salt + 1 Ca4Al2(SO4)0.5Cl(OH)12:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +1.00000000 Cl- +10.00000000 H2O -4.00000000 H+ +0.50000000 SO4-2 + log_k 27.580 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAL/GLA2009. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7539837.9978033 J mol-1, calculation mode CGHF + # DFH298 = -8478039.392 J mol-1, calculation mode CR + # S298 = 823.46460482406 J mol-1 K-1, calculation mode CR + + -analytical_expression 119.68773183868 0 3706.9654001664 -42.24843075539 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -119.68773183868 ; b = 0 ; c = 0 ; d = -3706.9654001664 ; e = 0 ; f = 18.348260346138 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 70969.35875 2291.4056814375 -351.275 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7626296.248925 2291.4056814375 -351.275 0 0 0 + +Labile-salt + 1 Na4Ca(SO4)3:2H2O = +1.00000000 Ca+2 +2.00000000 H2O +4.00000000 Na+ +3.00000000 SO4-2 + log_k -5.612 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -4338947.9601253 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 158.86151612466 0 -6667.192955693 -57.432145635937 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 348.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -158.86151612466 ; b = 0 ; c = 0 ; d = 6667.192955693 ; e = 0 ; f = 24.942463933552 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -127642.36742584 3041.378905 -477.51957489 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4434554.2130258 3041.378905 -477.51957489 0 0 0 + +Langbeinite + 1 K2Mg2(SO4)3 = +2.00000000 K+ +2.00000000 Mg+2 +3.00000000 SO4-2 + log_k -0.145 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3708607.8075672 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -155593.70211017 -49.184190898382 6321558.18007 60899.323261771 -281208503.5788 0.017180605086009 + # datatype: LOGKT, si unit: - + # temperature range min - max: 323.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 155593.70211017 ; b = 49.184190898382 ; c = -0.017180605086009 ; d = -6321558.18007 ; e = 281208503.5788 ; f = -26448.24004423 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 121025243.65 -2978817.11627 506347.42326 -941.62365 0.32892 -5383692863.79 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 117317460.7831 -2978817.11627 506347.42326 -941.62365 0.32892 -5383692863.79 + +Leonite + 1 K2Mg(SO4)2:4H2O = +4.00000000 H2O +2.00000000 K+ +1.00000000 Mg+2 +2.00000000 SO4-2 + log_k -3.979 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3479676.5375716 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -55.627577147658 0.19993649370267 4162.5960972535 0 0 -0.00024663087222085 + # datatype: LOGKT, si unit: - + # temperature range min - max: 313.15 - 343.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 55.627577147658 ; b = -0.19993649370267 ; c = 0.00024663087222085 ; d = -4162.5960972535 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 79692.2519 -1064.981273 0 3.827752933 -0.004721709514 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3377272.2526 -1064.981273 0 3.827752933 -0.004721709514 0 + +Loeweite + 1 Mg7Na12(SO4)13:15H2O = +15.00000000 H2O +7.00000000 Mg+2 +12.00000000 Na+ +13.00000000 SO4-2 + log_k -11.040 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -19623238.931872 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 173.63053610769 -0.37007047163239 -22162.606016239 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -173.63053610769 ; b = 0.37007047163239 ; c = 0 ; d = 22162.606016239 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -424299.6294 3324.129485 0 -7.084941358 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -19984523.4523 3324.129485 0 -7.084941358 0 0 + + # pcon description (Mg1.5SiO3.5:2.5H2O(cr)): Original reaction from LOT/KUL2019, Table 2, M1.5SH2.5, with LOGK298 = -23.57 +Mg1.5SiO3.5:2.5H2O(cr) + 1 Mg1.5SiO3.5:2.5H2O = +2.00000000 H2O -3.00000000 H+ +1.50000000 Mg+2 +1.00000000 Si(OH)4 + log_k 18.430 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Calculated from LOGK298 = -23.57 for Mg1.5SiO3.5(H2O)2.5(s) = 1.5Mg<2+> + SiO2(aq) + 3OH<-> + H2O(l) + # and from the stability constant of H2O(l) + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -2361327.5001552 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + + # pcon description (Mg1.5Si2O5.5:2.5H2O(cr)): Original reaction from LOT/KUL2019, Table 2, M1.5S2H2.5, with LOGK298 = -28.80 +Mg1.5Si2O5.5:2.5H2O(cr) + 1 Mg1.5Si2O5.5:2.5H2O = -3.00000000 H+ +1.50000000 Mg+2 +2.00000000 Si(OH)4 + log_k 13.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Calculated from LOGK298 = -28.80 for Mg1.5Si2O5.5(H2O)2.5(s) = 1.5Mg<2+> + 2SiO2(aq) + 3OH<-> + + # H2O(l) and from the stability constant of H2O(l) + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -3226083.3131119 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +Magnesite + 1 Mg(CO3) = +1.00000000 CO3-2 +1.00000000 Mg+2 + log_k -7.832 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1027981.774285 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Mercallite + 1 K(HSO4) = +1.00000000 H+ +1.00000000 K+ +1.00000000 SO4-2 + log_k -1.364 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1034298.3090615 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 811.13918338338 0 -42545.480725458 -284.80921041554 1975863.6049845 0.00014297813212423 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 348.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -811.13918338338 ; b = 0 ; c = -0.00014297813212423 ; d = 42545.480725458 ; e = -1975863.6049845 ; f = 123.69106847869 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -814526.581 15529.13293 -2368.04618 0 0.002737294 37827600 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1841040.6353 15529.13293 -2368.04618 0 0.002737294 37827600 + + # pcon description (Ca6Al2(SO4)3(OH)12:7H2O(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite13. Thermodynamic data from dehydration + # experiments in water unsaturated conditions. +Meta-ettringite_13H2O + 1 Ca6Al2(SO4)3(OH)12:7H2O = +2.00000000 Al(OH)4- +6.00000000 Ca+2 +11.00000000 H2O -4.00000000 H+ +3.00000000 SO4-2 + log_k 38.985 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from dehydration experiments in water unsaturated conditions. Exact value was + # used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -10546283.349163 J mol-1, calculation mode CGHF + # DFH298 = -11535269.392 J mol-1, calculation mode CR + # S298 = 1963.9225586543 J mol-1 K-1, calculation mode CR + + -analytical_expression 411.78335313277 0 9912.903062501 -164.09662144853 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -411.78335313277 ; b = 0 ; c = 0 ; d = -9912.903062501 ; e = 0 ; f = 71.266257194063 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 189781.20855 7883.5374385868 -1364.383 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -10579029.89155 7883.5374385868 -1364.383 0 0 0 + + # pcon description (Ca6Al2(SO4)3(OH)12:3H2O(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite9. Thermodynamic data from dehydration + # experiments in water unsaturated conditions. +Meta-ettringite_9H2O + 1 Ca6Al2(SO4)3(OH)12:3H2O = +2.00000000 Al(OH)4- +6.00000000 Ca+2 +7.00000000 H2O -4.00000000 H+ +3.00000000 SO4-2 + log_k 47.992 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from dehydration experiments in water unsaturated conditions. Exact value was + # used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -9546309.8120248 J mol-1, calculation mode CGHF + # DFH298 = -10648890.392 J mol-1, calculation mode CR + # S298 = 649.90061420348 J mol-1 K-1, calculation mode CR + + -analytical_expression 515.19500252853 0 -5706.6578731845 -181.07681631269 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -515.19500252853 ; b = 0 ; c = 0 ; d = 5706.6578731845 ; e = 0 ; f = 78.640662125209 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -109253.20475 9863.339689929 -1505.565 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -9929503.04045 9863.339689929 -1505.565 0 0 0 + +Metaschoepite + 1 UO3:2H2O = +3.00000000 H2O -2.00000000 H+ +1.00000000 UO2+2 + log_k 5.350 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 3 + # data description: original reaction in [ALT/BRE2004] UO2<2+> + 2OH<-> + H2O(l) = UO3:2H2O(cr) with logK=22.65+-0.13 + # LOGK298 value reference: ALT/YAL2017 + # Editor: Richter + # ref. state data + # DFG298 = -1633433.6366346 J mol-1, calculation mode CRLOGK + # DFH298 = -1826100 J mol-1, GUI/FAN2003 + # S298 = 188.54 J mol-1 K-1, GUI/FAN2003 + + +Mg(OH)Cl-3-1-8 + 1 Mg4Cl2(OH)6:8H2O = +2.00000000 Cl- +14.00000000 H2O -6.00000000 H+ +4.00000000 Mg+2 + log_k 52.100 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -5106510.5794827 J mol-1, calculation mode CGHF + # DFH298 = -5858941.4210569 J mol-1, calculation mode CR + # S298 = 703.63959139984 J mol-1 K-1, calculation mode CR + + -analytical_expression -8.3123895932882 0 18012.064689603 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 333.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 8.3123895932882 ; b = 0 ; c = 0 ; d = -18012.064689603 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 344838.1642 -159.1394 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5059063.52505 -159.1394 0 0 0 0 + +Mg(OH)Cl-5-1-8 + 1 Mg6Cl2(OH)10:8H2O = +2.00000000 Cl- +18.00000000 H2O -10.00000000 H+ +6.00000000 Mg+2 + log_k 86.735 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -6768124.2837983 J mol-1, calculation mode CGHF + # DFH298 = -7786011.0671483 J mol-1, calculation mode CR + # S298 = 550.3 J mol-1 K-1, calculation mode CR + + -analytical_expression 0 0 25860.139874614 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 0 ; b = 0 ; c = 0 ; d = -25860.139874614 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 495088.3374 0 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6768124.87925 0 0 0 0 0 + +Mg(SeO3):6H2O(cr) + 1 Mg(SeO3):6H2O = +6.00000000 H2O +1.00000000 Mg+2 +1.00000000 SeO3-2 + log_k -5.900 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # LOGK298 value reference: HAG/MOO2012 + # Editor: Bok + # ref. state data + # DFG298 = -2274286.8491324 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +Mg(SeO4):4.5H2O(cr) + 1 Mg(SeO4):4.5H2O = +4.50000000 H2O +1.00000000 Mg+2 +1.00000000 SeO4-2 + log_k -0.573 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -1965263.0628096 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 2.8854 -0.0116 0 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 366.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -2.8854 ; b = 0.0116 ; c = 0 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 55.240598611484 0 -0.22208045466598 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1961991.5556 55.240598611484 0 -0.22208045466598 0 0 + +Mg(SeO4):6H2O(cr) + 1 Mg(SeO4):6H2O = +6.00000000 H2O +1.00000000 Mg+2 +1.00000000 SeO4-2 + log_k -1.150 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -2324264.1970061 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 0.104189 -0.00294098 0 0 0 -4.24071E-6 + # datatype: LOGKT, si unit: - + # temperature range min - max: 281.15 - 363.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -0.104189 ; b = 0.00294098 ; c = 4.24071E-6 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 1.9946845251029 0 -0.056304670307203 -8.1187828009187E-5 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2317702.02975 1.9946845251029 0 -0.056304670307203 -8.1187828009187E-5 0 + +Mg(SeO4):7H2O(cr) + 1 Mg(SeO4):7H2O = +7.00000000 H2O +1.00000000 Mg+2 +1.00000000 SeO4-2 + log_k -0.520 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -2557810.6418669 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression -8.6297 0.0272 0 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 281.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 8.6297 ; b = -0.0272 ; c = 0 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -165.21445686474 0 0.52074037645816 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2554842.34585 -165.21445686474 0 0.52074037645816 0 0 + + # pcon description (Mg4Al2(OH)14:3H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, M4A-OH-LDH Tentative data, recommended for alkali + # activated materials +Mg4Al2(OH)14:3H2O_ss(cr) + 1 Mg4Al2(OH)14:3H2O = +2.00000000 Al(OH)4- +9.00000000 H2O -6.00000000 H+ +4.00000000 Mg+2 + log_k 34.307 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: Tentative data. recommended for alkali activated materials. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -6371355.0245682 J mol-1, calculation mode CGHF + # DFH298 = -7171024.392 J mol-1, calculation mode CR + # S298 = 555.76779932321 J mol-1 K-1, calculation mode CR + + -analytical_expression -64.757159118562 0 16457.7757785 17.72708193267 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 64.757159118562 ; b = 0 ; c = 0 ; d = -16457.7757785 ; e = 0 ; f = -7.6987738636052 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 315081.9248 -1239.7671844765 147.392 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6252098.6622 -1239.7671844765 147.392 0 0 0 + + # pcon description (Mg8Al2(OH)22:3H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, M8A-OH-LDH Tentative data, recommended for alkali + # activated materials +Mg8Al2(OH)22:3H2O_ss(cr) + 1 Mg8Al2(OH)22:3H2O = +2.00000000 Al(OH)4- +17.00000000 H2O -14.00000000 H+ +8.00000000 Mg+2 + log_k 101.671 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: Tentative data. recommended for alkali activated materials. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -9705461.9984618 J mol-1, calculation mode CGHF + # DFH298 = -10867963.392 J mol-1, calculation mode CR + # S298 = 812.83122073402 J mol-1 K-1, calculation mode CR + + -analytical_expression -149.69014936783 0 43575.141873223 42.518560925418 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 149.69014936783 ; b = 0 ; c = 0 ; d = -43575.141873223 ; e = 0 ; f = -18.465576388376 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 834240.28615 -2865.7979681574 353.521 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -9451563.35565 -2865.7979681574 353.521 0 0 0 + + # pcon description (Mg6Al2(OH)18:3H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, M6A-OH-LDH Tentative data, recommended for alkali + # activated materials +Mg6Al2(OH)18:3H2O_ss(cr) + 1 Mg6Al2(OH)18:3H2O = +2.00000000 Al(OH)4- +13.00000000 H2O -10.00000000 H+ +6.00000000 Mg+2 + log_k 67.989 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # data description: Tentative data. recommended for alkali activated materials. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -8038408.511515 J mol-1, calculation mode CGHF + # DFH298 = -9019490.392 J mol-1, calculation mode CR + # S298 = 684.31124908613 J mol-1 K-1, calculation mode CR + + -analytical_expression -107.04952346757 0 30008.862746627 30.062745730055 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 107.04952346757 ; b = 0 ; c = 0 ; d = -30008.862746627 ; e = 0 ; f = -13.056084581423 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 574515.67955 -2049.4488658151 249.957 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7851976.43485 -2049.4488658151 249.957 0 0 0 + +Mirabilite + 1 Na2(SO4):10H2O = +10.00000000 H2O +2.00000000 Na+ +1.00000000 SO4-2 + log_k -1.228 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3646321.4020305 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -28.124656234905 0.13294449531573 0 0 0 -0.00014332309879433 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 303.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 28.124656234905 ; b = -0.13294449531573 ; c = 0.00014332309879433 ; d = 0 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -538.4421493 0 2.545201591 -0.002743898333 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3639313.4433 -538.4421493 0 2.545201591 -0.002743898333 0 + +Misenite + 1 K8(HSO4)6(SO4) = +6.00000000 H+ +8.00000000 K+ +7.00000000 SO4-2 + log_k -10.634 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -7528807.8467572 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 0 -0.051382883169635 -1060.8171975263 0 0 9.2736771459495E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 323.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 0 ; b = 0.051382883169635 ; c = -9.2736771459495E-5 ; d = 1060.8171975263 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -20309.1795 0 0 -0.98371727 0.001775431 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7488417.1186 0 0 -0.98371727 0.001775431 0 + + # pcon description (Ca4Al2(CO3)(OH)12:5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monocarbonate. +Monocarboaluminate + 1 Ca4Al2(CO3)(OH)12:5H2O = +2.00000000 Al(OH)4- +1.00000000 CO3-2 +4.00000000 Ca+2 +9.00000000 H2O -4.00000000 H+ + log_k 24.539 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7344734.9738674 J mol-1, calculation mode CGHF + # DFH298 = -8256209.392 J mol-1, calculation mode CR + # S298 = 660.5998217923 J mol-1 K-1, calculation mode CR + + -analytical_expression 140.01036698816 0 2199.4597210037 -49.64706278542 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -140.01036698816 ; b = 0 ; c = 0 ; d = -2199.4597210037 ; e = 0 ; f = 21.561445410412 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 42108.36335 2680.4798240242 -412.791 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7442696.08545 2680.4798240242 -412.791 0 0 0 + + # pcon description (Ca4Al2CO9:9H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monocarbonate9. Thermodynamic data from + # hydration-dehydration experiments. +Monocarboaluminate_9H2O + 1 Ca4Al2CO9:9H2O = +2.00000000 Al(OH)4- +1.00000000 CO3-2 +4.00000000 Ca+2 +7.00000000 H2O -4.00000000 H+ + log_k 28.537 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact + # value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -6847633.6170747 J mol-1, calculation mode CGHF + # DFH298 = -7624871.392 J mol-1, calculation mode CR + # S298 = 644.31972924588 J mol-1 K-1, calculation mode CR + + -analytical_expression 158.24382021679 0 4217.5185506025 -58.135476414124 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -158.24382021679 ; b = 0 ; c = 0 ; d = -4217.5185506025 ; e = 0 ; f = 25.247916609471 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 80743.8308 3029.556857054 -483.368 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -6929779.9858 3029.556857054 -483.368 0 0 0 + + # pcon description (Ca4Al2(SO4)(OH)12:6H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate12. Thermodynamic data from + # hydration-dehydration experiments. +Monosulfoaluminate + 1 Ca4Al2(SO4)(OH)12:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +10.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2 + log_k 26.789 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact + # value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7785136.9323444 J mol-1, calculation mode CGHF + # DFH298 = -8764515.392 J mol-1, calculation mode CR + # S298 = 794.99455054305 J mol-1 K-1, calculation mode CR + + -analytical_expression 129.17641082566 0 3298.8556238409 -45.849605087973 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -129.17641082566 ; b = 0 ; c = 0 ; d = -3298.8556238409 ; e = 0 ; f = 19.91223048715 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 63156.15145 2473.0651765761 -381.217 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7874893.33495 2473.0651765761 -381.217 0 0 0 + + # pcon description (Ca4Al2SO10:10.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate10.5. Thermodynamic data from + # hydration-dehydration experiments. +Monosulfoaluminate_10.5H2O + 1 Ca4Al2SO10:10.5H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +8.50000000 H2O -4.00000000 H+ +1.00000000 SO4-2 + log_k 28.134 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact + # value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7421749.1508965 J mol-1, calculation mode CGHF + # DFH298 = -8317858.392 J mol-1, calculation mode CR + # S298 = 724.39687806964 J mol-1 K-1, calculation mode CR + + -analytical_expression 145.90417350251 0 3409.9893744319 -52.216907550776 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -145.90417350251 ; b = 0 ; c = 0 ; d = -3409.9893744319 ; e = 0 ; f = 22.677514811354 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 65283.7923 2793.3159645777 -434.158 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7517055.21995 2793.3159645777 -434.158 0 0 0 + + # pcon description (Ca4Al2SO10:14H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate14. Thermodynamic data from + # hydration-dehydration experiments. +Monosulfoaluminate_14H2O + 1 Ca4Al2SO10:14H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +12.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2 + log_k 26.764 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact + # value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -8259560.2654236 J mol-1, calculation mode CGHF + # DFH298 = -9327542.392 J mol-1, calculation mode CR + # S298 = 964.32839551754 J mol-1 K-1, calculation mode CR + + -analytical_expression 102.9436203764 0 4849.1253117241 -37.359507655893 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -102.9436203764 ; b = 0 ; c = 0 ; d = -4849.1253117241 ; e = 0 ; f = 16.225028021577 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 92835.8581 1970.8418981167 -310.626 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8319494.2605 1970.8418981167 -310.626 0 0 0 + + # pcon description (Ca4Al2SO10:16H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate16. Thermodynamic data from + # hydration-dehydration experiments. +Monosulfoaluminate_16H2O + 1 Ca4Al2SO10:16H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +14.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2 + log_k 26.850 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact + # value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -8733350.0065993 J mol-1, calculation mode CGHF + # DFH298 = -9936178.392 J mol-1, calculation mode CR + # S298 = 978.56382726581 J mol-1 K-1, calculation mode CR + + -analytical_expression 86.970602059222 0 3920.9977330499 -29.611486425538 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -86.970602059222 ; b = 0 ; c = 0 ; d = -3920.9977330499 ; e = 0 ; f = 12.860105155564 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 75066.97925 1665.040590335 -246.205 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8811543.77155 1665.040590335 -246.205 0 0 0 + + # pcon description (Ca4Al2SO10:9H2O(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate9. Thermodynamic data from + # hydration-dehydration experiments. +Monosulfoaluminate_9H2O + 1 Ca4Al2SO10:9H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +7.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2 + log_k 30.153 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2014. Thermodynamic data from hydration-dehydration experiments. Exact + # value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7054514.1537468 J mol-1, calculation mode CGHF + # DFH298 = -7851488.392 J mol-1, calculation mode CR + # S298 = 707.01330688173 J mol-1 K-1, calculation mode CR + + -analytical_expression 159.85270529643 0 4550.7830372558 -58.584330285248 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -159.85270529643 ; b = 0 ; c = 0 ; d = -4550.7830372558 ; e = 0 ; f = 25.442851368881 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 87124.135 3060.3587475705 -487.1 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7139504.4031 3060.3587475705 -487.1 0 0 0 + +Na(H2PO4):2H2O(cr) + 1 Na(H2PO4):2H2O = +2.00000000 H2O +2.00000000 H+ +1.00000000 Na+ +1.00000000 PO4-3 + log_k -19.160 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: SCH/MUN2013a + # Editor: Scharge + # ref. state data + # DFG298 = -1871090.9214124 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Na(HSO4):H2O(cr) + 1 Na(HSO4):H2O = +1.00000000 H2O +1.00000000 H+ +1.00000000 Na+ +1.00000000 SO4-2 + log_k -0.160 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1244009.8199912 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -2084.9391815025 -3.2002881826477 -245.31335308506 1136.1197412953 -9.3689034754649 0.0025706509192769 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 333.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 2084.9391815025 ; b = 3.2002881826477 ; c = -0.0025706509192769 ; d = 245.31335308506 ; e = 9.3689034754649 ; f = -493.41053442591 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -4696.485816 -39915.83487 9446.267589 -61.26901723 0.0492147102 -179.3661932 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1247794.190716 -39915.83487 9446.267589 -61.26901723 0.0492147102 -179.3661932 + +Na-Boltwoodite + 1 Na(UO2(SiO3OH)):H2O = +1.00000000 H2O -3.00000000 H+ +1.00000000 Na+ +1.00000000 Si(OH)4 +1.00000000 UO2+2 + log_k 6.070 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # data description: [SHV/MAZ2011]: specification of uncertainty 0.16 (negative) and 0.26 (positive) for the dissolution + # process; THEREDA: formation reaction with +0.16/-0.26), resp. + # LOGK298 value reference: SHV/MAZ2011 + # Editor: Richter + # ref. state data + # DFG298 = -2726179.4930073 J mol-1, calculation mode CRLOGK + # DFH298 = -215800 J mol-1, SHV/MAZ2011 + # S298 = 9454.2160768315 J mol-1 K-1, calculation mode CGHF + + +Na-Compreignacite + 1 Na2(UO2)6O4(OH)6:7H2O = +17.00000000 H2O -14.00000000 H+ +2.00000000 Na+ +6.00000000 UO2+2 + log_k 39.400 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # data description: [GOR/FEI2008]: specification of uncertainty 1.10 (positive) and 0.70 (negative) for 1 sigma; here: + # 2sigma + # LOGK298 value reference: GOR/FEI2008 + # Editor: Richter + # ref. state data + # DFG298 = -10045698.583882 J mol-1, calculation mode CRLOGK + # DFH298 = -10936400 J mol-1, KUB/HEL2006 + # S298 = 1697.8768119463 J mol-1 K-1, calculation mode CGHF + + +Na-Weeksite + 1 Na2((UO2)2(Si2O5)3):4H2O = -5.00000000 H2O -6.00000000 H+ +2.00000000 Na+ +6.00000000 Si(OH)4 +2.00000000 UO2+2 + log_k 1.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: [GUI/FAN2003]: not selected as recommended but as guidance value for scoping calculations + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -9089843.8818636 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Na2(CO3):7H2O(cr) + 1 Na2(CO3):7H2O = +1.00000000 CO3-2 +7.00000000 H2O +2.00000000 Na+ + log_k -0.455 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2714383.485375 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Na2(HPO4):12H2O(cr) + 1 Na2(HPO4):12H2O = +12.00000000 H2O +1.00000000 H+ +2.00000000 Na+ +1.00000000 PO4-3 + log_k -14.170 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: SCH/MUN2013a + # Editor: Scharge + # ref. state data + # DFG298 = -4475963.8461781 J mol-1, calculation mode CRLOGK + # DFH298 = -5309837.5180781 J mol-1, calculation mode CGHF + # S298 = 621.58 J mol-1 K-1, WAT/STA1967 + + + # pcon description (Na2(HPO4):7H2O(cr)): logK for original reaction: 1.406 +Na2(HPO4):7H2O(cr) + 1 Na2(HPO4):7H2O = +7.00000000 H2O +1.00000000 H+ +2.00000000 Na+ +1.00000000 PO4-3 + log_k -13.756 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: Original equation: 2Na<+> + HPO4<2-> + 7H2O = Na2HPO4:7H2O(cr) log K = 1.406 + # LOGK298 value reference: SCH/MUN2015 + # Editor: Bok + # ref. state data + # DFG298 = -3287899.1362773 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +Na2(SeO3)(cr) + 1 Na2(SeO3) = +2.00000000 Na+ +1.00000000 SeO3-2 + log_k 2.015 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -874794.81811739 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 14.4551 -0.063691 0 0 0 7.36799E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 313.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -14.4551 ; b = 0.063691 ; c = -7.36799E-5 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 276.74096381398 0 -1.2193557101837 0.0014105918699779 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -886298.16005 276.74096381398 0 -1.2193557101837 0.0014105918699779 0 + +Na2(SeO3):5H2O(cr) + 1 Na2(SeO3):5H2O = +5.00000000 H2O +2.00000000 Na+ +1.00000000 SeO3-2 + log_k 0.751 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -2067715.5199562 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression -741.455 -1.23387 0 409.66799997158 0 0.0010843 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 313.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 741.455 ; b = 1.23387 ; c = -0.0010843 ; d = 0 ; e = 0 ; f = -177.9165518 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -14195.057199514 3406.1886824437 -23.622276775751 0.020758779051235 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2071999.74055 -14195.057199514 3406.1886824437 -23.622276775751 0.020758779051235 0 + +Na2(SeO4)(cr) + 1 Na2(SeO4) = +2.00000000 Na+ +1.00000000 SeO4-2 + log_k 0.807 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -958785.78697241 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 2.84759 -0.0101888 0 0 0 1.12152E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 293.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -2.84759 ; b = 0.0101888 ; c = -1.12152E-5 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 54.516731198474 0 -0.19506321866386 0.00021471350992844 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -963390.78865 54.516731198474 0 -0.19506321866386 0.00021471350992844 0 + +Na2(SeO4):10H2O(cr) + 1 Na2(SeO4):10H2O = +10.00000000 H2O +2.00000000 Na+ +1.00000000 SeO4-2 + log_k -0.599 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -3338215.6683267 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 14.3231 0 -4449.16 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 303.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -14.3231 ; b = 0 ; c = 0 ; d = 4449.16 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -85178.575489801 274.21384139882 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3419972.5251398 274.21384139882 0 0 0 0 + + # pcon description (Na2(SeO4):7.5H2O(cr)): metastable phase below T = 20 °C +Na2(SeO4):7.5H2O(cr) + 1 Na2(SeO4):7.5H2O = +7.50000000 H2O +2.00000000 Na+ +1.00000000 SeO4-2 + log_k 0.048 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -2741669.7735741 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression 6.719 0 -1988.99 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 293.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -6.719 ; b = 0 ; c = 0 ; d = 1988.99 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -38078.948579835 128.63435990523 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -2780022.1079798 128.63435990523 0 0 0 0 + +Na2Ca(SeO4)2:6H2O(cr) + 1 Na2Ca(SeO4)2:6H2O = +1.00000000 Ca+2 +6.00000000 H2O +2.00000000 Na+ +2.00000000 SeO4-2 + log_k -2.994 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -3395614.859849 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + -analytical_expression -2.9942 0 0 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 2.9942 ; b = 0 ; c = 0 ; d = 0 ; e = 0 ; f = 0 + # LOGKT value reference: BOK2020 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 0 -57.323560117317 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3378523.8404 -57.323560117317 0 0 0 0 + +Na2Ca5(SO4)6:3H2O(cr) + 1 Na2Ca5(SO4)6:3H2O = +5.00000000 Ca+2 +3.00000000 H2O +2.00000000 Na+ +6.00000000 SO4-2 + log_k -22.722 + # Notice: value was extrapolated from tp function + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -8593080.4138142 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 546.66362911343 0 -23668.368585611 -198.02549354982 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 308.15 - 348.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -546.66362911343 ; b = 0 ; c = 0 ; d = 23668.368585611 ; e = 0 ; f = 86.001379124856 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -453127.21852381 10465.7897663 -1646.48296612 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -8916511.6931238 10465.7897663 -1646.48296612 0 0 0 + +Na3(HSO4)(SO4)(cr) + 1 Na3(HSO4)(SO4) = +1.00000000 H+ +3.00000000 Na+ +2.00000000 SO4-2 + log_k -0.634 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2277489.2256807 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -11519.940283365 -6.0776274585873 246146.80517292 4955.7505755006 0 0.0027346034769501 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 11519.940283365 ; b = 6.0776274585873 ; c = -0.0027346034769501 ; d = -246146.80517292 ; e = 0 ; f = -2152.2551286288 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 4712442.126 -220547.4568 41204.58816 -116.3552281 0.0523535563 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 2438574.4549 -220547.4568 41204.58816 -116.3552281 0.0523535563 0 + +Na3(PO4):12H2O(cr) + 1 Na3(PO4):12H2O = +12.00000000 H2O +3.00000000 Na+ +1.00000000 PO4-3 + log_k -3.313 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 1 + # LOGK298 value reference: SCH/MUN2013a + # Editor: Scharge + # ref. state data + # DFG298 = -4675944.5273484 J mol-1, calculation mode CRLOGK + # DFH298 = -5480300 J mol-1, GLU/MED1981 + # S298 = 706.54452540141 J mol-1 K-1, calculation mode CGHF + + +Na3[NpO2(CO3)2](cr) + 1 Na3(NpO2(CO3)2) = +2.00000000 CO3-2 +3.00000000 Na+ +1.00000000 NpO2+ + log_k -14.220 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2830591.7113797 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Na4Mg3(SeO4)5:18H2O(cr) + 1 Na4Mg3(SeO4)5:18H2O = +18.00000000 H2O +3.00000000 Mg+2 +4.00000000 Na+ +5.00000000 SeO4-2 + log_k -3.940 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # LOGK298 value reference: HAG/MOO2012 + # Editor: Bok + # ref. state data + # DFG298 = -8902377.3521518 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +NaAm(CO3)2:5H2O(cr) + 1 NaAm(CO3)2:5H2O = +1.00000000 Am+3 +2.00000000 CO3-2 +5.00000000 H2O +1.00000000 Na+ + log_k -21.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -3222020.6072493 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +NaCm(CO3)2:5H2O(cr) + 1 NaCm(CO3)2:5H2O = +2.00000000 CO3-2 +1.00000000 Cm+3 +5.00000000 H2O +1.00000000 Na+ + log_k -21.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 2, 2 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -3219259.1932493 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +NaNpO2(CO3):3.5H2O(cr) + 1 NaNpO2(CO3):3.5H2O = +1.00000000 CO3-2 +3.50000000 H2O +1.00000000 Na+ +1.00000000 NpO2+ + log_k -11.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -2590397.3615901 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Nahcolite + 1 Na(HCO3) = +1.00000000 CO3-2 +1.00000000 H+ +1.00000000 Na+ + log_k -10.728 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -851090.4983 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Natron + 1 Na2(CO3):10H2O = +1.00000000 CO3-2 +10.00000000 H2O +2.00000000 Na+ + log_k -0.818 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3427876.939999 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Nd(OH)3(am) + 1 Nd(OH)3 = +3.00000000 H2O -3.00000000 H+ +1.00000000 Nd+3 + log_k 17.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1284940.6583682 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# Nd(OH)3(cr) +# 1 Nd(OH)3 = +3.00000000 H2O -3.00000000 H+ +1.00000000 Nd+3 +# log_k 16.000 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: NEC/ALT2009 + # Editor: Marquardt + # ref. state data + # DFG298 = -1291790.3088053 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable +# + +Nesquehonite + 1 Mg(CO3):3H2O = +1.00000000 CO3-2 +3.00000000 H2O +1.00000000 Mg+2 + log_k -5.164 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1724172.218345 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Ningyoite + 1 Ca(U(PO4)2):2H2O = +1.00000000 Ca+2 +2.00000000 H2O +2.00000000 PO4-3 +1.00000000 U+4 + log_k -55.920 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 4 + # data description: original reaction Ca<2+> + U<4+> + 2H3PO4<0> + 2H2O = CaU(PO4)2:2H2O(cr)+6H<+>, mean of 4 log K + # (12.97,13.59,11.57,11.96)=12.52; S=36cal/mol K questionable (revised by [LAN1978] 70 cal/mol K) + # LOGK298 value reference: MUT1965 + # Editor: Richter + # ref. state data + # DFG298 = -3927122.4817444 J mol-1, calculation mode CRLOGK + # DFH298 = -4275388.5152444 J mol-1, calculation mode CGHF + # S298 = 293 J mol-1 K-1, LAN1978 + + +Np(OH)4(am) + 1 Np(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 Np+4 + log_k -0.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Original reaction: Np<4+> + 4OH<-> --> 2H2O(l) + NpO2(am,hyd); logK=56.7 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1444330.5503216 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# Np2O5(cr) +# 1 Np2O5 = +1.00000000 H2O -2.00000000 H+ +2.00000000 NpO2+ +# log_k 3.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 4 + # LOGK298 value reference: ALT/BRE2004 + # Editor: Marquardt + # ref. state data + # DFG298 = -2033834.028598 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable +# + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# NpO2(OH)_aged(s) +# 1 NpO2(OH) = +1.00000000 H2O -1.00000000 H+ +1.00000000 NpO2+ +# log_k 4.700 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1118077.6441547 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable +# + +NpO2(OH)_fresh(am) + 1 NpO2(OH) = +1.00000000 H2O -1.00000000 H+ +1.00000000 NpO2+ + log_k 5.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1114652.8189361 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (NpO2.5_hyd(s)): The species is equivalent with Np2O5(s)! Use this species with care, because it will be not in + # equilibrium in certain aquatic systems! +NpO2.5_hyd(s) + 1 NpO2.5 = +0.50000000 H2O -1.00000000 H+ +1.00000000 NpO2+ + log_k 3.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 3, 1, 4 + # data description: The species is equivalent with Np2O5(s)! Use this species with care, because it will be not in + # equilibrium in several aquatic systems! + # LOGK298 value reference: ALT/BRE2004 + # Editor: Marquardt + # ref. state data + # DFG298 = -1007498.744948 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Picromerite + 1 K2Mg(SO4)2:6H2O = +6.00000000 H2O +2.00000000 K+ +1.00000000 Mg+2 +2.00000000 SO4-2 + log_k -4.334 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -3955986.1842832 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 0.91955613347638 0 -1566.4743318196 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 323.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -0.91955613347638 ; b = 0 ; c = 0 ; d = 1566.4743318196 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -29989.90633 17.6047585 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -3961235.04303 17.6047585 0 0 0 0 + +Pirssonite + 1 Na2Ca(CO3)2:2H2O = +2.00000000 CO3-2 +1.00000000 Ca+2 +2.00000000 H2O +2.00000000 Na+ + log_k -9.239 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2659525.873864 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Polyhalite + 1 K2MgCa2(SO4)4:2H2O = +2.00000000 Ca+2 +2.00000000 H2O +2.00000000 K+ +1.00000000 Mg+2 +4.00000000 SO4-2 + log_k -14.132 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -5656968.6001475 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -35.688476438812 0.15686265013816 0 0 0 -0.00028361694298935 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 35.688476438812 ; b = -0.15686265013816 ; c = 0.00028361694298935 ; d = 0 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 -683.2503053 0 3.003110928 -0.00542980206 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5576305.1699 -683.2503053 0 3.003110928 -0.00542980206 0 + +Portlandite + 1 Ca(OH)2 = +1.00000000 Ca+2 +2.00000000 H2O -2.00000000 H+ + log_k 22.870 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -896542.09202696 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 375.10104763535 0.25090688653806 0 -167.72076815029 0 -0.00013526861504049 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -375.10104763535 ; b = -0.25090688653806 ; c = 0.00013526861504049 ; d = 0 ; e = 0 ; f = 72.840204108246 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 0 7181.2509495777 -1394.5143267856 4.80357314 -0.0025896965 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1027086.7857 7181.2509495777 -1394.5143267856 4.80357314 -0.0025896965 0 + +Pu(OH)4(am) + 1 Pu(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 Pu+4 + log_k -2.330 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Original reaction: 4OH<-> + Pu<4+> --> 2H2O(l) + PuO2(am,hyd); logK=58.33 (GUI/FAN2003) + # LOGK298 value reference: GUI/FAN2003 + # Editor: Marquardt + # ref. state data + # DFG298 = -1439849.002332 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Rutherfordine + 1 UO2(CO3) = +1.00000000 CO3-2 +1.00000000 UO2+2 + log_k -14.760 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1564701.1873764 J mol-1, calculation mode CRLOGK + # DFH298 = -1691301.6403764 J mol-1, calculation mode CGHF + # S298 = 144.2 J mol-1 K-1, GUI/FAN2003 + + + # pcon description (Ca1.999998Al0.666668CO3(OH)4:8.666667H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, tricarboalu03. Small differences between the + # composition of this Pcon and that in LOT/KUL2019 are due to a small charge imbalance in the latter + # which had to be corrected for THEREDA. +Ca1.999998Al0.666668CO3(OH)4:8.666667H2O_ss(cr) + 1 Ca1.999998Al0.666668CO3(OH)4:8.666667H2O = +0.66666800 Al(OH)4- +1.00000000 CO3-2 +1.99999800 Ca+2 +9.99999500 H2O -1.33332800 H+ + log_k 3.174 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -4857269.7931815 J mol-1, calculation mode CGHF + # DFH298 = -5599003.2833109 J mol-1, calculation mode CR + # S298 = 620.94438292482 J mol-1 K-1, calculation mode CR + + -analytical_expression 82.318338257948 0 -2586.0630692773 -28.479489470817 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -82.318338257948 ; b = 0 ; c = 0 ; d = 2586.0630692773 ; e = 0 ; f = 12.368485124597 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -49509.83295 1575.973619627 -236.793 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4924896.9297476 1575.973619627 -236.793 0 0 0 + + # pcon description (Ca1.999998Al0.666668SO4(OH)4:8.666667H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, ettringite03_ss. Small differences between the + # composition of this Pcon and that in LOT/KUL2019 are due to a small charge imbalance in the latter + # which had to be corrected for THEREDA. +Ca1.999998Al0.666668SO4(OH)4:8.666667H2O_ss(cr) + 1 Ca1.999998Al0.666668SO4(OH)4:8.666667H2O = +0.66666800 Al(OH)4- +1.99999800 Ca+2 +9.99999500 H2O -1.33332800 H+ +1.00000000 SO4-2 + log_k 3.720 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -5070257.927481 J mol-1, calculation mode CGHF + # DFH298 = -5846343.2833109 J mol-1, calculation mode CR + # S298 = 634.61766080339 J mol-1 K-1, calculation mode CR + + -analytical_expression 83.271307095041 0 -3192.0482052606 -27.822565611203 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -83.271307095041 ; b = 0 ; c = 0 ; d = 3192.0482052606 ; e = 0 ; f = 12.083186717337 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -61111.33765 1594.2180810601 -231.331 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5152603.1559476 1594.2180810601 -231.331 0 0 0 + + # pcon description (Ca4Al2(SO4)(OH)12:6H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, monosulphate12 +Ca4Al2(SO4)(OH)12:6H2O_ss(cr) + 1 Ca4Al2(SO4)(OH)12:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +10.00000000 H2O -4.00000000 H+ +1.00000000 SO4-2 + log_k 26.789 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: BAQ/MAT2014. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7785136.9323444 J mol-1, calculation mode CGHF + # DFH298 = -8764515.392 J mol-1, calculation mode CR + # S298 = 794.99455054305 J mol-1 K-1, calculation mode CR + + -analytical_expression 129.17644304524 0 3298.8556238409 -45.849605087973 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -129.17644304524 ; b = 0 ; c = 0 ; d = -3298.8556238409 ; e = 0 ; f = 19.91223048715 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 63156.15145 2473.0657934156 -381.217 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7874893.33495 2473.0657934156 -381.217 0 0 0 + + # pcon description (Ca4Al2(OH)14:6H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, C4AH13 +Ca4Al2(OH)14:6H2O_ss(cr) + 1 Ca4Al2(OH)14:6H2O = +2.00000000 Al(OH)4- +4.00000000 Ca+2 +12.00000000 H2O -6.00000000 H+ + log_k 58.760 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7332921.4769598 J mol-1, calculation mode CGHF + # DFH298 = -8268507.392 J mol-1, calculation mode CR + # S298 = 835.3494648997 J mol-1 K-1, calculation mode CR + + -analytical_expression 55.324904978393 0 15044.874910155 -19.004607607664 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -55.324904978393 ; b = 0 ; c = 0 ; d = -15044.874910155 ; e = 0 ; f = 8.2535962147451 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 288032.1259 1059.1879355132 -158.014 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7380293.4974 1059.1879355132 -158.014 0 0 0 + +Saleeite + 1 Mg((UO2)2(PO4)2) = +1.00000000 Mg+2 +2.00000000 PO4-3 +2.00000000 UO2+2 + log_k -46.320 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 4, 1, 4 + # data description: original reaction: Mg<2+>+2UO2OH<->+2H2PO4<->+8H2O(l)=Mg(UO2)2(PO4)2:10H2O(cr)+2H<+>, original value + # logK=17.7 + # LOGK298 value reference: MUT/HIR1968 + # Editor: Richter + # ref. state data + # DFG298 = -4675855.6855722 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. + # pcon description (SeO2(cr)): Data added to calculate the dissolution of oxidic SeO2(cr) only. Phase will not form from aqueous + # solution. +# SeO2(cr) +# 1 SeO2 = -1.00000000 H2O +2.00000000 H+ +1.00000000 SeO3-2 +# log_k -8.154 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CF + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -171796.9412 J mol-1, calculation mode CGHF + # DFH298 = -225390 J mol-1, OLI/NOL2005 + # S298 = 67.49 J mol-1 K-1, OLI/NOL2005 +# +# -analytical_expression -7.4429872835325 0 -212.06728917605 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 6, 6, 6 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 7.4429872835325 ; b = 0 ; c = 0 ; d = 212.06728917605 ; e = 0 ; f = 0 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -4060 -142.495 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -129312.05695 -142.495 0 0 0 0 + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. + # pcon description (SeO3(cr)): Data added to calculate the dissolution of oxidic SeO3(cr) only. Phase will not form from aqueous + # solution. +# SeO3(cr) +# 1 SeO3 = -1.00000000 H2O +2.00000000 H+ +1.00000000 SeO4-2 +# log_k 20.356 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CF + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = -86154.0443 J mol-1, calculation mode CGHF + # DFH298 = -163100 J mol-1, OLI/NOL2005 + # S298 = 91.74 J mol-1 K-1, OLI/NOL2005 +# +# -analytical_expression -6.7237344332975 0 8073.7046522027 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 6, 6, 6 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 6.7237344332975 ; b = 0 ; c = 0 ; d = -8073.7046522027 ; e = 0 ; f = 0 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 154570 -128.725 0 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -47774.68555 -128.725 0 0 0 0 + +Sepiolite + 1 Mg2Si3O7.5(OH):3H2O = -0.50000000 H2O -4.00000000 H+ +2.00000000 Mg+2 +3.00000000 Si(OH)4 + log_k 15.910 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: ALT/BRE2011 + # Editor: Thoenen + # ref. state data + # DFG298 = -4628915.3122431 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +SiO2:2H2O(am) + 1 SiO2:2H2O = +1.00000000 Si(OH)4 + log_k -2.714 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -1324672.4268703 J mol-1, calculation mode CRLOGK + # DFH298 = -1476317 J mol-1, HUM/BER2002 + # S298 = 181.85560949274 J mol-1 K-1, calculation mode CGHF + + -analytical_expression -8.476 0 -485.24 3.0679999988967 0 -2.268E-6 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # data description: Note that [GUN/ARN2000] assume waterfree amorphous silica SiO2(am), leading toa different formation + # reaction. + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 8.476 ; b = 0 ; c = 2.268E-6 ; d = 485.24 ; e = 0 ; f = -1.33241547 + # LOGKT value reference: GUN/ARN2000 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -9289.8551570793 -162.27189084042 25.508916670826 0 -4.3420557860555E-5 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1318473.2404921 -162.27189084042 25.508916670826 0 -4.3420557860555E-5 0 + +SiO2_alpha_Qtz(cr) + 1 SiO2 = -2.00000000 H2O +1.00000000 Si(OH)4 + log_k -3.746 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Thoenen + # ref. state data + # DFG298 = -856287.03927025 J mol-1, calculation mode CRLOGK + # DFH298 = -910700 J mol-1, COX/WAG1989 + # S298 = 41.460035452796 J mol-1 K-1, calculation mode CGHF + + -analytical_expression -34.188 0 197.47 12.245000000218 0 -5.851E-6 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 34.188 ; b = 0 ; c = 5.851E-6 ; d = -197.47 ; e = 0 ; f = -5.317935931 + # LOGKT value reference: GUN/ARN2000 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 3780.5368433527 -654.52470552763 101.81117495181 0 -0.00011201661553885 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -831122.21629165 -654.52470552763 101.81117495181 0 -0.00011201661553885 0 + +Sklodowskite + 1 Mg((UO2)2(SiO3OH)2):6H2O = +6.00000000 H2O -6.00000000 H+ +1.00000000 Mg+2 +2.00000000 Si(OH)4 +2.00000000 UO2+2 + log_k 14.480 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 3, 3, 4 + # data description: ATTENTION: [HEM1982] estimated DFG298=-6319+-25kJ/mol; no logK from solubility experiments are + # available, the here entered logK is calculated from DFG!, otherwise the mineral is relevant, and so + # the logK should be used with reservation + # LOGK298 value reference: HEM1982 + # Editor: Richter + # ref. state data + # DFG298 = -6319032.7765623 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Soddyite + 1 (UO2)2(SiO4):2H2O = +2.00000000 H2O -4.00000000 H+ +1.00000000 Si(OH)4 +2.00000000 UO2+2 + log_k 6.200 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: mean of values of [MOL/GEI1996] (−5.74 ± 0.21) and [NGU/SIL1992] (−6.7 ± 0.5) with increased + # uncertainty, no recommendation in [GUI/FAN2003] but suggestion as guidance level; validation by + # [GOR/MAZ2007] (logK=-6.43+0.37/-0.2; uncertainty 1sigma) + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3653175.5833433 J mol-1, calculation mode CRLOGK + # DFH298 = -4045400 J mol-1, GOR/MAZ2007 + # S298 = 90.802860450444 J mol-1 K-1, calculation mode CGHF + + +SrCl2:6H2O(cr) + 1 SrCl2:6H2O = +2.00000000 Cl- +6.00000000 H2O +1.00000000 Sr+2 + log_k 1.807 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: SCH2016 + # Editor: Scharge + # ref. state data + # DFG298 = -2238830.0477169 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + + # pcon description (Ca2Al2SiO7:8H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, straetlingite +Ca2Al2SiO7:8H2O_ss(cr) + 1 Ca2Al2SiO7:8H2O = +2.00000000 Al(OH)4- +2.00000000 Ca+2 +3.00000000 H2O -2.00000000 H+ +1.00000000 Si(OH)4 + log_k 4.113 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Additional reference: MAT/LOT2007. Exact value was used instead of rounded value given in the + # reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -5714156.7080982 J mol-1, calculation mode CGHF + # DFH298 = -6368839.6083 J mol-1, calculation mode CR + # S298 = 546.85279321892 J mol-1 K-1, calculation mode CR + + -analytical_expression 11.402514069791 0 1366.8997255818 -4.7987193472616 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -11.402514069791 ; b = 0 ; c = 0 ; d = -1366.8997255818 ; e = 0 ; f = 2.0840573327181 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 26169.11315 218.29961284089 -39.899 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5711464.743585 218.29961284089 -39.899 0 0 0 + + # pcon description (Ca2Al2SiO7:7H2O_ss(cr)): Original reaction from LOT/KUL2019, Table B2, straetlingite7. Thermodynamic data from + # hydration-dehydration experiments. +Ca2Al2SiO7:7H2O_ss(cr) + 1 Ca2Al2SiO7:7H2O = +2.00000000 Al(OH)4- +2.00000000 Ca+2 +2.00000000 H2O -2.00000000 H+ +1.00000000 Si(OH)4 + log_k 4.814 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -5473015.059347 J mol-1, calculation mode CGHF + # DFH298 = -6075640.6083 J mol-1, calculation mode CR + # S298 = 488.19800485334 J mol-1 K-1, calculation mode CR + + -analytical_expression 23.157602259936 0 1202.2541714514 -9.042866025779 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -23.157602259936 ; b = 0 ; c = 0 ; d = -1202.2541714514 ; e = 0 ; f = 3.9272668155862 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 23016.99595 443.3492102466 -75.187 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5477476.544685 443.3492102466 -75.187 0 0 0 + + # pcon description (Ca2Al2SiO7:5.5H2O(cr)): Original reaction from LOT/KUL2019, Table B2, straetlingite5.5. Thermodynamic data from + # hydration-dehydration experiments. +Straetlingite_5.5H2O + 1 Ca2Al2SiO7:5.5H2O = +2.00000000 Al(OH)4- +2.00000000 Ca+2 +0.50000000 H2O -2.00000000 H+ +1.00000000 Si(OH)4 + log_k 7.096 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Thermodynamic data from hydration-dehydration experiments. Exact value was used instead of rounded + # value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -5104278.8489488 J mol-1, calculation mode CGHF + # DFH298 = -5612366.6083 J mol-1, calculation mode CR + # S298 = 455.39530487592 J mol-1 K-1, calculation mode CR + + -analytical_expression 37.90802831895 0 2181.4892015989 -15.409086043555 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP2 + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -37.90802831895 ; b = 0 ; c = 0 ; d = -2181.4892015989 ; e = 0 ; f = 6.6920810398884 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 41764.32015 725.74415211752 -128.119 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5103018.746335 725.74415211752 -128.119 0 0 0 + +Sylvite + 1 KCl = +1.00000000 Cl- +1.00000000 K+ + log_k 0.915 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -408505.9282844 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 304.77676968573 0.13790334257568 -8489.1470608957 -125.4761728306 0 -6.7749124336097E-5 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 473.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -304.77676968573 ; b = -0.13790334257568 ; c = 6.7749124336097E-5 ; d = 8489.1470608957 ; e = 0 ; f = 54.493609470667 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -162523.3941 5834.903636 -1043.271639 2.640137947 -0.0012970464 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -576251.322025 5834.903636 -1043.271639 2.640137947 -0.0012970464 0 + +Syngenite + 1 K2Ca(SO4)2:H2O = +1.00000000 Ca+2 +1.00000000 H2O +2.00000000 K+ +2.00000000 SO4-2 + log_k -7.367 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2885025.2116945 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -151158.64948956 -86.823298283915 3119446.3473134 65742.718563954 0 0.043860422598123 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 151158.64948956 ; b = 86.823298283915 ; c = -0.043860422598123 ; d = -3119446.3473134 ; e = 0 ; f = -28551.699897644 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 59721312.9236 -2893908.7268 546617.8335 -1662.21848 0.8397009377 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, 56878338.3454 -2893908.7268 546617.8335 -1662.21848 0.8397009377 0 + +Tachyhydrite + 1 Mg2CaCl6:12H2O = +1.00000000 Ca+2 +6.00000000 Cl- +12.00000000 H2O +2.00000000 Mg+2 + log_k 17.556 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -4996339.7666944 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression -1002.2661367653 -1.7625936147928 -25.117725014436 573.81702459558 0 0.0014123757521892 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 1002.2661367653 ; b = 1.7625936147928 ; c = -0.0014123757521892 ; d = 25.117725014436 ; e = 0 ; f = -249.205567404 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -480.8749209 -19188.22859 4771.001651 -33.74457936 0.0270397131 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5097031.2981709 -19188.22859 4771.001651 -33.74457936 0.0270397131 0 + +TcO2:0.6H2O + 1 TcO2:0.6H2O = -0.40000000 H2O +1.00000000 TcO(OH)2 + log_k -8.800 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # LOGK298 value reference: YAL/GAO2016 + # Editor: Gaona + # ref. state data + # DFG298 = -523622.11376001 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotYetDetermined + # S298 = -, NotYetDetermined + + +Th(OH)4_aged(am) + 1 Th(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 Th+4 + log_k 8.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: Original reaction: 4OH<-> + Th<4+> --> 2H2O(l) + ThO2(am,hyd,aged); logK=47.5 (RAN/FUG2008) + # LOGK298 value reference: RAN/FUG2008 + # Editor: Marquardt + # ref. state data + # DFG298 = -1604825.5101372 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. +# Th(OH)4_fresh(am) +# 1 Th(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 Th+4 +# log_k 9.300 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: 4OH<-> + Th<4+> --> 2H2O(l) + ThO2(am,hyd,fresh) ; logK=46.7 (RAN/FUG2008) + # LOGK298 value reference: RAN/FUG2008 + # Editor: Marquardt + # ref. state data + # DFG298 = -1600259.0765124 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable +# + + # pcon description (Ca3(SiO3)(SO4)(CO3):15H2O(cr)): Original reaction from LOT/KUL2019, Table B2, thaumasite +Thaumasite + 1 Ca3(SiO3)(SO4)(CO3):15H2O = +1.00000000 CO3-2 +3.00000000 Ca+2 +14.00000000 H2O -2.00000000 H+ +1.00000000 SO4-2 +1.00000000 Si(OH)4 + log_k -0.917 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: exact value was used instead of rounded value given in the reference. + # LOGK298 value reference: LOT/KUL2019 + # Editor: Thoenen + # ref. state data + # DFG298 = -7564704.808582 J mol-1, calculation mode CGHF + # DFH298 = -8700746.2163 J mol-1, calculation mode CR + # S298 = 895.67244803623 J mol-1 K-1, calculation mode CR + + -analytical_expression 167.23392872987 0 -8544.4088860229 -56.373616725459 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # internally calculated, calculation mode: CXTERMEXTRAP + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -167.23392872987 ; b = 0 ; c = 0 ; d = 8544.4088860229 ; e = 0 ; f = 24.482750668796 + # Editor: Thoenen + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -163581.56985 3201.6712868886 -468.719 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -7723052.110185 3201.6712868886 -468.719 0 0 0 + +Thenardite + 1 Na2(SO4) = +2.00000000 Na+ +1.00000000 SO4-2 + log_k -0.287 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1269551.3395426 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 93.073968674702 0.0020388855766128 -3908.9785529183 -32.677596981177 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 473.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -93.073968674702 ; b = -0.0020388855766128 ; c = 0 ; d = 3908.9785529183 ; e = 0 ; f = 14.191700050784 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -74836.78364 1781.886588 -271.6978801 0.0390341458 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -1342747.06594 1781.886588 -271.6978801 0.0390341458 0 0 + +Thermonatrite + 1 Na2(CO3):H2O = +1.00000000 CO3-2 +1.00000000 H2O +2.00000000 Na+ + log_k 0.484 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -1286181.89487 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Trona + 1 Na3(CO3)(HCO3):2H2O = +2.00000000 CO3-2 +2.00000000 H2O +1.00000000 H+ +3.00000000 Na+ + log_k -11.379 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2380892.82585 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Trona-K + 1 K2Na(HCO3)(CO3):2H2O = +2.00000000 CO3-2 +2.00000000 H2O +1.00000000 H+ +2.00000000 K+ +1.00000000 Na+ + log_k -9.099 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -2408988.290489 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +U(HPO4)2:4H2O(cr) + 1 U(HPO4)2:4H2O = +4.00000000 H2O +2.00000000 H+ +2.00000000 PO4-3 +1.00000000 U+4 + log_k -55.194 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: 4H2O + 2H3PO4<0-> + U<4+> = U(HPO4)2:4H2O(cr) + 4H<+>; original value 11.79 + # +-0.1500 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -3844452.92193 J mol-1, calculation mode CRLOGK + # DFH298 = -4334817.84173 J mol-1, calculation mode CGHF + # S298 = 372 J mol-1 K-1, GUI/FAN2003 + + +U(OH)2(SO4)(cr) + 1 U(OH)2(SO4) = +2.00000000 H2O -2.00000000 H+ +1.00000000 SO4-2 +1.00000000 U+4 + log_k -3.168 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: 2OH-<> + SO4<2-> + U<4+> = U(OH)2(SO4)(cr); original value 31.170 +-0.500 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1766227.5695294 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +U(OH)4(am) + 1 U(OH)4 = +4.00000000 H2O -4.00000000 H+ +1.00000000 U+4 + log_k 1.500 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 1 + # data description: original reaction: U<4+> + 4OH<-> = UO2(am,hyd)+2H2O, logK=-54.5+-1.0 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -1469858.5662291 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +UO2(SO4):2.5H2O(cr) + 1 UO2(SO4):2.5H2O = +2.50000000 H2O +1.00000000 SO4-2 +1.00000000 UO2+2 + log_k -1.589 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # data description: remark in [GUI/FAN2003]: internally calculated from DRG + # Editor: Richter + # ref. state data + # DFG298 = -2298475.99875 J mol-1, calculation mode CRLOGK + # DFH298 = -2607000 J mol-1, GUI/FAN2003 + # S298 = 246.0554293141 J mol-1 K-1, calculation mode CGHF + + +UO2(SO4):3.5H2O(cr) + 1 UO2(SO4):3.5H2O = +3.50000000 H2O +1.00000000 SO4-2 +1.00000000 UO2+2 + log_k -1.585 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # data description: calculated from DRG298 + # Editor: Richter + # ref. state data + # DFG298 = -2535596.31485 J mol-1, calculation mode CRLOGK + # DFH298 = -2901600 J mol-1, GUI/FAN2003 + # S298 = 286.52362485326 J mol-1 K-1, calculation mode CGHF + + +UO2(SO4):3H2O(cr) + 1 UO2(SO4):3H2O = +3.00000000 H2O +1.00000000 SO4-2 +1.00000000 UO2+2 + log_k -1.504 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: 0.5H2O(g) + UO2SO4:3H2O=UO2SO4:3.5H2O(cr) , original value 0.831+-0.023; with + # H2O(g) = H2O(l) logK = 1.50 +- 0.03 and UO2<2+> + SO4<-2> + 3.5 H2O = UO2SO4:3.5H2O logK = 1.585 + # +- 0.019 + # LOGK298 value reference: GUI/FAN2003 + # Editor: Richter + # ref. state data + # DFG298 = -2416561.0520145 J mol-1, calculation mode CRLOGK + # DFH298 = -2751500 J mol-1, GUI/FAN2003 + # S298 = 274.08726384203 J mol-1 K-1, calculation mode CGHF + + +# ATTENTION: PCON is not included in data block because of the following reasons: + # equilibrium constraint: Dissociation + # disabled because no reversible thermodynamic equilibrium is expected. + # pcon description (UO2(cr)): logK calculated from thermochemical data [GUI/FAN2003], not suitable for solubility predictions in + # geochemical modelling! +# Uraninite +# 1 UO2 = +2.00000000 H2O -4.00000000 H+ +1.00000000 U+4 +# log_k -4.852 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CF + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: -1, -1, -1 + # data description: logK calculated from thermochemical data [GUI/FAN2003], not suitable for solubility predictions!, + # solubilty is too low compared to experimental solubility measurements! + # Editor: Richter + # ref. state data + # DFG298 = -1031833.2957 J mol-1, calculation mode CGHF + # DFH298 = -1085000 J mol-1, GUI/FAN2003 + # S298 = 77.03 J mol-1 K-1, GUI/FAN2003 +# + +Uranophane + 1 Ca((UO2)2(SiO3OH)2):5H2O = +1.00000000 Ca+2 +5.00000000 H2O -6.00000000 H+ +2.00000000 Si(OH)4 +2.00000000 UO2+2 + log_k 10.820 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 2, 1, 4 + # data description: [SHV/MAZ2011]: specification of uncertainty for the formation reaction 0.62 (positive) and 0.29 + # (negative), resp.; no neutral complex given + # LOGK298 value reference: SHV/MAZ2011 + # Editor: Richter + # ref. state data + # DFG298 = -6200214.9162955 J mol-1, calculation mode CRLOGK + # DFH298 = -322200 J mol-1, SHV/MAZ2011 + # S298 = 22422.440632552 J mol-1 K-1, calculation mode CGHF + + +Vanthoffite + 1 MgNa6(SO4)4 = +1.00000000 Mg+2 +6.00000000 Na+ +4.00000000 SO4-2 + log_k -1.328 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -5010691.8183598 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + -analytical_expression 31.984789315281 -0.078258186126696 -2975.6262274557 0 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 298.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -31.984789315281 ; b = 0.078258186126696 ; c = 0 ; d = 2975.6262274557 ; e = 0 ; f = 0 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, -56967.8992 612.343794 0 -1.498240746 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -5060078.3729 612.343794 0 -1.498240746 0 0 + +Weeksite + 1 K2((UO2)2(Si2O5)3):4H2O = -5.00000000 H2O -6.00000000 H+ +2.00000000 K+ +6.00000000 Si(OH)4 +2.00000000 UO2+2 + log_k 16.910 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: 3, 3, 4 + # data description: ATTENTION: [HEM1982] estimated DFG298=-9043+-25kJ/mol; no logK from solubility experiments are + # available, the here entered logK is calculated from DFG!, otherwise the mineral is relevant, and so + # the logK should be used with reservation + # LOGK298 value reference: HEM1982 + # Editor: Richter + # ref. state data + # DFG298 = -9042996.2851672 J mol-1, calculation mode CRLOGK + # DFH298 = -, NotApplicable + # S298 = -, NotApplicable + + +Zippeite + 1 K3((UO2)4(SO4)2O3(OH)):3.3H2O = +7.30000000 H2O -7.00000000 H+ +3.00000000 K+ +2.00000000 SO4-2 +4.00000000 UO2+2 + log_k 4.140 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # LOGK298 value reference: SHA/SZY2016 + # Editor: Richter + # ref. state data + # DFG298 = -7853233.533922 J mol-1, calculation mode CRLOGK + # DFH298 = -8655970 J mol-1, SHA/SZY2016 + # S298 = 653.16150005698 J mol-1 K-1, calculation mode CGHF + + + +####### Gases ######## +H2O(g) + 1 H2O = +1.00000000 H2O + log_k 1.499 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: F (Formation data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Freyer + # ref. state data + # DFG298 = -228581.88429125 J mol-1, calculation mode CTPFUNC + # DFH298 = -241826 J mol-1, calculation mode CR + # S298 = 188.835 J mol-1 K-1, calculation mode CR + + -analytical_expression -25.098992738291 -0.0024978902210035 3035.8670276007 6.8895972638162 0 1.2700278628684E-6 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # internally calculated, calculation mode: CTPFUNC + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 25.098992738291 ; b = 0.0024978902210035 ; c = -1.2700278628684E-6 ; d = -3035.8670276007 ; e = 0 ; f = -2.9921140742111 + # Editor: Freyer + # ref. state data + # DRGT = calculation mode: Entered, temperature function in THEREDA: NEA-extended, 58121.199906494 -480.5162944 57.28355645 -0.047821718 2.4314485E-5 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -179019.11619351 -480.5162944 57.28355645 -0.047821718 2.4314485E-5 0 + + # pcon description (CO2(g)): original value 1.472+-0.020 +CO2(g) + 1 CO2 = +1.00000000 CO3-2 -1.00000000 H2O +2.00000000 H+ + log_k -18.156 + # datatype: LOGK298, si unit: - + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: original equation: CO2(aq) = CO2(g). original value 1.472+-0.020 + # LOGK298 value reference: DEV/VAN2012a + # Editor: Freyer + # ref. state data + # DFG298 = -394397.0397 J mol-1, calculation mode CGHF + # DFH298 = -393372 J mol-1, DEV/VAN2012a + # S298 = 214.33 J mol-1 K-1, DEV/VAN2012a + + +H2(g) + 1 H2 = +1.00000000 H2 + log_k -3.106 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Bok + # ref. state data + # DFG298 = 0 J mol-1, calculation mode CGHF + # DFH298 = 0 J mol-1, Definition/Convention + # S298 = 130.68 J mol-1 K-1, COX/WAG1989 + + -analytical_expression -52.9503 0 2400.9753 16.889231398602 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 353.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 1 + # data description: Recalculated from equation 2 at page 1 of YOU/BAT1981: + # ln(x(H2))=-48.1611+55.2845/(T/100K)+16.8893ln(T/100K) + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = 52.9503 ; b = 0 ; c = 0 ; d = -2400.9753 ; e = 0 ; f = -7.3349 + # LOGKT value reference: YOU/BAT1981 + # Editor: Bok + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -45966.352264292 1013.7264395431 -140.42568335599 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -45966.352264292 1013.7264395431 -140.42568335599 0 0 0 + +O2(g) + 1 O2 = +1.00000000 O2 + log_k -2.891 + # datatype: LOGK298, si unit: - + # internally calculated, calculation mode: CR + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: -1, -1, -1 + # Editor: Moog + # ref. state data + # DFG298 = 16502.952191156 J mol-1, calculation mode CGHF + # DFH298 = -11765.698410322 J mol-1, calculation mode CR + # S298 = 110.3384812964 J mol-1 K-1, calculation mode CR + + -analytical_expression -61.4784 0 3130.87 19.433219512746 0 0 + # datatype: LOGKT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # datatype category: R (Reaction Data) + # evaluation data quality, data class, data source: 1, 1, 4 + # original temperature function in THEREDA: NEA-transformed + # original coefficients from THEREDA: a = -61.4784 ; b = ; c = ; d = 3130.87 ; e = ; f = 8.43974 + # LOGKT value reference: BOK/MOO2016 + # Editor: Moog + # ref. state data + # DRGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -59940.089060351 1176.9957779428 -161.57769797092 0 0 0 + # DfGT = calculation mode: CTPFUNC, temperature function in THEREDA: NEA-extended, -59940.089060351 1176.9957779428 -161.57769797092 0 0 0 + + +############### PITZER BLOCK ############################################# +PITZER +-redox FALSE + + +############### all beta0 values ############################################# +-B0 +(UO2)2(OH)2+2 Cl- 0.389 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)4+2 Cl- 0.08 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)5+ Cl- 0.146 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)4(OH)7+ Cl- 0.23 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +Al(OH)4- Ca+2 0.2145 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- H+ 0.2106 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- K+ -0.0003 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Mg+2 0.4746 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Na+ 0.0454 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +Am(CO3)+ Cl- -0.072 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from: Cm(CO3)<+> and Cl<-> + # beta0 value reference: FAN/KOE1999 + # Editor: Marquardt + +Am(OH)2+ Cl- -0.13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Na<+> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Ca<2+> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Cl- 0.055 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(SO4)+ Cl- -0.091 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+> + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Am+3 Cl- 0.5856 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data + # KOE/FAN1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 SO4-2 1.792 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996) + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +AmCl2+ Cl- 0.516 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Cl- 0.593 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Am(OH)4)+3 Cl- 0.7 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Cm(OH)4)+3 Cl- 0.7 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Nd(OH)4)+3 Cl- 0.7 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3TcO(OH)5+3 Cl- -0.074 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/GAO2016 + # Editor: Gaona + +Ca3(Am(OH)6)+3 Cl- 0.37 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Cm(OH)6)+3 Cl- 0.37 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Nd(OH)6)+3 Cl- 0.37 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(NpO2(OH)5)+2 Cl- -0.0792 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: FEL/ALT2016 + # Editor: Cevirim + +Ca4(Np(OH)8)+4 Cl- 0.58 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Pu(OH)8)+4 Cl- 0.58 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: based on data for analogous Ca4[Th(OH)8]<4+> complex + # beta0 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Th(OH)8)+4 Cl- 0.58 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 Cl- 0.3065449714743 523608.18638425 2228.557995242 -4.1971890564676 0.0014752200493114 -22971638.598298 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 523608.18638425; b = -13074.636319461; c = 2228.557995242; d = -4.1971890564676; e = 0.0014752200493114; f = -22971638.598298 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Ca+2 HCO3- 0.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 HSO4- 0.29864096296195 988.07446509111 7.6242665704492 -0.014306066510313 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 988.07446509111; b = -42.190019472007; c = 7.6242665704492; d = -0.014306066510313; e = 0; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Ca+2 OH- -0.10982596597323 415.17295604065 0 0.00026407394395334 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 415.17295604065; b = -1.5810565301582; c = 0; d = 0.00026407394395334; e = 0; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Ca+2 SO4-2 0.19974354984252 55277.170954591 457.9184134079 -1.2511930110049 0.00056153968969872 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 55277.170954591; b = -2471.1092331818; c = 457.9184134079; d = -1.2511930110049; e = 0.00056153968969872; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Ca(Am(OH)3)+2 Cl- 0.21 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Cm(OH)3)+2 Cl- 0.21 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Nd(OH)3)+2 Cl- 0.21 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(NpO2(OH)2)+ Cl- -0.0318 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: FEL/ALT2016 + # Editor: Cevirim + +Cm(CO3)+ Cl- -0.072 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta0 value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(OH)2+ Cl- -0.13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Cl- 0.055 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in + # NEC/FAN1998. + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(SO4)+ Cl- -0.091 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm+3 Cl- 0.5856 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from + # Cm(III)-data KOE/FAN1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 SO4-2 1.792 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Lu<3+> + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +CmCl2+ Cl- 0.516 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Cl- 0.593 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cs+ Cl- 0.03676 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: SCH/MUN2012 + # Editor: Scharge + +Cs+ SO4-2 0.09849 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: SCH/MUN2012 + # Editor: Scharge + +H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ Cl- 0.17621966566776 9901.2219784713 50.067215202357 -0.10902829201997 4.2832131817909E-5 -351026.15442901 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 9901.2219784713; b = -285.6473091587; c = 50.067215202357; d = -0.10902829201997; e = 4.2832131817909E-5; f = -351026.15442901 + # beta0 value reference: VOI2020 + # Editor: Freyer + +H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ HSO4- 0.2104173443892 -3779.1070431174 -21.070988995129 0.052015109988574 -2.399772686271E-5 134621.0365025 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -3779.1070431174; b = 118.05012777677; c = -21.070988995129; d = 0.052015109988574; e = -2.399772686271E-5; f = 134621.0365025 + # beta0 value reference: VOI2020 + # Editor: Freyer + +H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 0, 0, 0 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ SO4-2 0.091034198373177 18216.370413134 101.57210751098 -0.2634251798665 0.0001303524096458 -648886.46966143 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 18216.370413134; b = -565.47153166155; c = 101.57210751098; d = -0.2634251798665; e = 0.0001303524096458; f = -648886.46966143 + # beta0 value reference: VOI2020 + # Editor: Freyer + +HSeO3- K+ 0.02675 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.02675; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta0 value reference: HAG/MOO2012 + # Editor: Bok + +HSeO3- Na+ -0.11281 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.11281; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta0 value reference: HAG/MOO2012 + # Editor: Bok + +K+ (UO2)3(OH)7- -0.26 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +K+ CO3-2 0.1488 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +K+ Cl- 0.048079377548734 -758.47633050695 -4.7061851476336 0.010071983860725 -3.7598981538277E-6 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -758.47633050695; b = 26.737234722473; c = -4.7061851476336; d = 0.010071983860725; e = -3.7598981538277E-6; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +K+ H2PO4- -0.11116 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HCO3- 0.0296 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +K+ HPO4-2 0.05884 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HSO4- -0.00029999639184557 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.00029999639184557; c = 0; d = 0; e = 0; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +K+ OH- 0.13733900526985 147.00940705996 0 0.00078787849058873 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 147.00940705996; b = -0.59063893403091; c = 0; d = 0.00078787849058873; e = 0; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +K+ PO4-3 0.24164 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # beta0 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ SO4-2 0.049949391296254 -14114.520235733 -111.05626428528 0.29099890961573 -0.00012610398328222 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -14114.520235733; b = 604.5925786277; c = -111.05626428528; d = 0.29099890961573; e = -0.00012610398328222; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +K+ U(CO3)4-4 1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(CO3)5-6 1.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +K+ UO2(OH)3- -0.26 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +K+ UO2(OH)4-2 0.13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +Mg(OH)+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg(OH)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: PAN2019 + # Editor: Freyer + +Mg(OH)+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg3TcO(OH)5+3 Cl- -0.074 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/GAO2016 + # Editor: Gaona + +Mg+2 (UO2)3(OH)7- 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +Mg+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 Cl- 0.35234576217139 -9.5949075987732 0 -0.00045632571158819 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -9.5949075987732; b = 0.52058075085694; c = 0; d = -0.00045632571158819; e = 0; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Mg+2 HCO3- 0.329 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 HSO4- 0.51924712485356 -231093.45360515 -654.03512875098 0.61027675302183 0 13434138.420831 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -231093.45360515; b = 4168.9585266703; c = -654.03512875098; d = 0.61027675302183; e = 0; f = 13434138.420831 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Mg+2 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 SO4-2 0.22087967316165 165423.9906188 658.46229851464 -1.1598500501533 0.00038270739671658 -7748191.3861327 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 165423.9906188; b = -3907.3147032293; c = 658.46229851464; d = -1.1598500501533; e = 0.00038270739671658; f = -7748191.3861327 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Mg+2 UO2(OH)3- 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ (UO2)3(OH)7- -0.26 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ Am(CO3)2- -0.24 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(CO3)2<-> and Na<+> + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(CO3)3-3 0.125 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from:Cm(CO3)3<3-> and Na<+> + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Am(SO4)2- -0.354 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ CO3-2 0.0399 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ Cl- 0.075393193875365 9931.0954 37.468729 -0.063524 2.0008E-5 -508663.3 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 480.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 9931.0954; b = -223.8321; c = 37.468729; d = -0.063524; e = 2.0008E-5; f = -508663.3 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Na+ Cm(CO3)2- -0.24 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta0 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)3-3 0.125 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta0 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)4-5 2.022 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta0 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(SO4)2- -0.354 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ H2PO4- -0.0436 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HCO3- 0.0277 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ HPO4-2 -0.0172 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HSO4- 0.10575811127717 -447.90677731674 -5.0006267881412 0.015156973239521 -7.1150145889711E-6 -10.641894979855 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -447.90677731674; b = 26.213145709303; c = -5.0006267881412; d = 0.015156973239521; e = -7.1150145889711E-6; f = -10.641894979855 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Na+ Nd(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Np(CO3)5-6 1.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Na+ Np(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Na+ NpO2(CO3)2-3 0.48 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)3-5 1.8 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)- 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(OH)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 1 + # beta0 value reference: FAN/NEC1995 + # Editor: Marquardt + +Na+ OH- 0.10436084822611 -98.888405195742 0 -0.0010478515797703 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -98.888405195742; b = 0.74845113296049; c = 0; d = -0.0010478515797703; e = 0; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Na+ PO4-3 0.15641 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # beta0 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ Pu(CO3)4-4 1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(CO3)5-6 1.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Na+ SO4-2 0.019579891046159 1052.0403467436 7.8553275217993 -0.012964613626797 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 1052.0403467436; b = -44.400069456973; c = 7.8553275217993; d = -0.012964613626797; e = 0; f = 0 + # beta0 value reference: VOI2020 + # Editor: Freyer + +Na+ Th(CO3)5-6 1.31 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: FEL/RAI1999 + # Editor: Marquardt + +Na+ Th(OH)3(CO3)- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Na+ U(CO3)4-4 1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(CO3)5-6 1.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)2-2 0.212 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)3-4 1.25 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(OH)3- -0.26 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(OH)4-2 0.06 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(SO4)2-2 0.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 4 + # data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient + # epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution! + # beta0 value reference: PLY/FAN1998 + # Editor: Richter + +Nd(OH)2+ Cl- -0.13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Na<+> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Ca<2+> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Cl- 0.055 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Cl- 0.5856 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 SO4-2 1.792 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996 + # beta0 value reference: NEC/FAN1998 + # Editor: Marquardt + +NdCl2+ Cl- 0.516 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Cl- 0.593 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+> and CmCl<2+> + # beta0 value reference: NEC/ALT2009 + # Editor: Marquardt + +Np(CO3)5-6 K+ 1.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2(CO3)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2+2 Cl- 0.23 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)3+ Cl- 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)+3 Cl- 0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Np+4 Cl- 1.32 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +NpO2(CO3)2-3 K+ 0.48 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # data description: estimated based on analogies of charge and ionic radius + # beta0 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)2-3 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # beta0 value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)3-5 K+ 1.8 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # beta0 value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)- K+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)- Mg+2 0.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # beta0 value reference: WAL/WAL2006 + # Editor: Marquardt + +NpO2+ Cl- 0.1415 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: NEC1997 + # Editor: Marquardt + +Pu(CO3)4-4 K+ 1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Pu(CO3)5-6 K+ 1.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2(CO3)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2+2 Cl- 0.23 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 3 + # beta0 value reference: MAR/GAO2014 + # Editor: Marquardt + +Pu(OH)3+ Cl- 0.08 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)+3 Cl- 0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +Pu+4 Cl- 1.32 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta0 value reference: NEC2000 + # Editor: Marquardt + +SeO3-2 K+ 0.2092 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 363.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested + # for 25 °C + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.2092; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta0 value reference: BIS/HAG2016 + # Editor: Bok + +SeO3-2 Na+ 0.09196 0 0 0.000533821 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.09196; b = 0; c = 0; d = 0.000533821; e = 0; f = 0 + # beta0 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Ca+2 0.32761 0 0 -0.000589244 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 4 + # data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In + # BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal + # communication we know its been 0.0. CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.32761; b = 0; c = 0; d = -0.000589244; e = 0; f = 0 + # beta0 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 K+ 0.09481 0 0 0.000403623 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.09481; b = 0; c = 0; d = 0.000403623; e = 0; f = 0 + # beta0 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Mg+2 0.32761 0 0 -0.000589244 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.32761; b = 0; c = 0; d = -0.000589244; e = 0; f = 0 + # beta0 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ 0.09771 0 0 -2.55183E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.09771; b = 0; c = 0; d = -2.55183E-5; e = 0; f = 0 + # beta0 value reference: BIS/HAG2016 + # Editor: Bok + +SiO(OH)3- Ca+2 0.2145 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- H+ 0.2106 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- K+ -0.0003 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Mg+2 0.4746 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Na+ 0.0454 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Ca+2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 H+ 0.0217 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: values for alpha1 and apha2 are assumed + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 K+ 0.0499 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Mg+2 0.221 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Na+ 0.0196 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta0 value reference: REA1990 + # Editor: Thoenen + +Sr+2 Cl- 0.282054 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: SCH2016 + # Editor: Scharge + +Sr+2 SO4-2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 4 + # data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero. + # beta0 value reference: SCH2016 + # Editor: Scharge + +Tc3O5+2 Cl- -0.3681 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/GAO2016 + # Editor: Gaona + +TcO(OH)3- Na+ -0.0087 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta0 value reference: YAL/GAO2016 + # Editor: Gaona + +TcO4- Ca+2 0.2964 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- K+ -0.0578 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Mg+2 0.3138 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ 0.01111 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: NEC/KOE1998 + # Editor: Gaona + +Th+4 Cl- 1.092 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: RAI/MOO2000 + # Editor: Marquardt + +U(OH)2+2 Cl- 0.23 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)3+ Cl- 0.08 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)+3 Cl- 0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +U(SO4)+2 Cl- 1.64 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 2, 2 + # data description: assumed to be identical with values for the corresponding Np(IV) species + # beta0 value reference: RAI/RAO1999 + # Editor: Richter + +U+4 Cl- 1.27 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary + # parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set + # suitable only for [Cl] <0.5 M + # beta0 value reference: NEC/FAN2001 + # Editor: Richter + +UO2(OH)+ Cl- 0.15 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta0 value reference: YAL/CEV2019 + # Editor: Richter + +UO2+2 Cl- 0.4274 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1 + # electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values + # 0.42735/1.644/-0.03686 + # beta0 value reference: PIT1991 + # Editor: Richter + +UO2+2 SO4-2 0.322 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 1, 3 + # data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003 + # beta0 value reference: PIT1991 + # Editor: Richter + + + +############### all beta1 values ############################################# +-B1 +(UO2)2(OH)2+2 Cl- 2.259 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)4+2 Cl- 1.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)5+ Cl- 0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)4(OH)7+ Cl- 0.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +Al(OH)4- Ca+2 2.53 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- H+ 0.532 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- K+ 0.1735 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Mg+2 1.729 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Na+ 0.398 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +Am(CO3)+ Cl- 0.403 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from: Cm(CO3)<+> and Cl<-> + # beta1 value reference: FAN/KOE1999 + # Editor: Marquardt + +Am(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Na<+> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Ca<2+> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Cl- 1.81 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(SO4)+ Cl- -0.39 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+> + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Am+3 Cl- 5.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data + # KOE/FAN1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 SO4-2 15.044 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996) + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +AmCl2+ Cl- 1.75 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Cl- 3.15 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Am(OH)4)+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Cm(OH)4)+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Nd(OH)4)+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3TcO(OH)5+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/GAO2016 + # Editor: Gaona + +Ca3(Am(OH)6)+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Cm(OH)6)+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Nd(OH)6)+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(NpO2(OH)5)+2 Cl- 1.2043 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: FEL/ALT2016 + # Editor: Cevirim + +Ca4(Np(OH)8)+4 Cl- 8.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Pu(OH)8)+4 Cl- 8.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: based on data for analogous Ca4[Th(OH)8]<4+> complex + # beta1 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Th(OH)8)+4 Cl- 8.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 Cl- 1.7081116892327 0 0 -0.015416814600998 3.1790617595766E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 3.478658161044; c = 0; d = -0.015416814600998; e = 3.1790617595766E-5; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Ca+2 HCO3- 2.977 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 HSO4- 2.3635849121353 0 -19.068132359132 0.064205260809429 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 91.863314703229; c = -19.068132359132; d = 0.064205260809429; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Ca+2 OH- -0.2303 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.2303; c = 0; d = 0; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Ca+2 SO4-2 3.1973939581533 -80237.681510341 -665.41621490168 1.8400554958205 -0.00084165749112995 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -80237.681510341; b = 3589.7944058151; c = -665.41621490168; d = 1.8400554958205; e = -0.00084165749112995; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Ca(Am(OH)3)+2 Cl- 1.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Cm(OH)3)+2 Cl- 1.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Nd(OH)3)+2 Cl- 1.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(NpO2(OH)2)+ Cl- 0.2945 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: FEL/ALT2016 + # Editor: Cevirim + +Cm(CO3)+ Cl- 0.403 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta1 value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Cl- 1.81 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in + # NEC/FAN1998. + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(SO4)+ Cl- -0.39 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm+3 Cl- 5.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from + # Cm(III)-data KOE/FAN1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 SO4-2 15.044 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Lu<3+> + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +CmCl2+ Cl- 1.75 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Cl- 3.15 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cs+ Cl- -0.0005 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: SCH/MUN2012 + # Editor: Scharge + +Cs+ SO4-2 0.53084 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: SCH/MUN2012 + # Editor: Scharge + +H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ Cl- 0.2995216975078 189788.67075591 776.48444741115 -1.3963936941488 0.00046718218052799 -8599260.9958506 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 189788.67075591; b = -4588.8079271153; c = 776.48444741115; d = -1.3963936941488; e = 0.00046718218052799; f = -8599260.9958506 + # beta1 value reference: VOI2020 + # Editor: Freyer + +H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ HSO4- 0.44112969327247 0 0 0.0016007779060677 -2.6845177100247E-6 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0.20249372758434; c = 0; d = 0.0016007779060677; e = -2.6845177100247E-6; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 0, 0, 0 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ SO4-2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +HSeO3- K+ 1.42414 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 1.42414; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta1 value reference: HAG/MOO2012 + # Editor: Bok + +HSeO3- Na+ 1.77141 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 1.77141; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta1 value reference: HAG/MOO2012 + # Editor: Bok + +K+ (UO2)3(OH)7- 0.34 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +K+ CO3-2 1.43 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +K+ Cl- 0.21807681736678 112193.16841662 478.32163208852 -0.90718308906128 0.00032392910397498 -4946661.7980636 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 112193.16841662; b = -2804.0348355283; c = 478.32163208852; d = -0.90718308906128; e = 0.00032392910397498; f = -4946661.7980636 + # beta1 value reference: VOI2020 + # Editor: Freyer + +K+ H2PO4- 0.04699 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HCO3- -0.013 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +K+ HPO4-2 1.06932 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HSO4- 0.012027181430032 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0.012027181430032; c = 0; d = 0; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +K+ OH- 0.33487971107695 -2151.130770341 0 -0.017131182753022 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -2151.130770341; b = 12.657469805761; c = 0; d = -0.017131182753022; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +K+ PO4-3 5.65323 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # beta1 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ SO4-2 0.7792906266748 25616.79189368 252.60626183174 -0.80171327199471 0.0004186181651332 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 25616.79189368; b = -1322.5700475074; c = 252.60626183174; d = -0.80171327199471; e = 0.0004186181651332; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +K+ U(CO3)4-4 13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(CO3)5-6 31.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(OH)2(CO3)2-2 2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +K+ UO2(OH)3- 0.34 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +K+ UO2(OH)4-2 2.05 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +Mg(OH)+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg(OH)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: PAN2019 + # Editor: Freyer + +Mg(OH)+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg3TcO(OH)5+3 Cl- 4.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/GAO2016 + # Editor: Gaona + +Mg+2 (UO2)3(OH)7- 1.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +Mg+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 Cl- 1.6814797738046 1239.2880942931 0 0.016394622815563 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 1239.2880942931; b = -7.3631696542185; c = 0; d = 0.016394622815563; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Mg+2 HCO3- 0.6072 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 HSO4- 1.7289792050033 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 1.7289792050033; c = 0; d = 0; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Mg+2 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 SO4-2 3.3428960066279 55777.546009983 340.94273642432 -0.92294789945276 0.00047034934295508 -1819568.1965241 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 55777.546009983; b = -1872.4550736665; c = 340.94273642432; d = -0.92294789945276; e = 0.00047034934295508; f = -1819568.1965241 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Mg+2 UO2(OH)3- 1.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ (UO2)3(OH)7- 0.34 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ Am(CO3)2- 0.224 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(CO3)2<-> and Na<+> + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(CO3)3-3 4.73 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from:Cm(CO3)3<3-> and Na<+> + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Am(SO4)2- -0.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ CO3-2 1.389 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ Cl- 0.2763279443389 27034.783 102.2781 -0.171355 5.4624E-5 -1335514 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 480.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 27034.783; b = -611.8806; c = 102.2781; d = -0.171355; e = 5.4624E-5; f = -1335514 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Na+ Cm(CO3)2- 0.224 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta1 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)3-3 4.73 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta1 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)4-5 19.22 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta1 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(SO4)2- -0.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ H2PO4- -0.03389 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HCO3- 0.0411 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ HPO4-2 1.2116 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HSO4- 0.020774634253919 282.41816236695 3.1531865163269 0.018747217872392 -2.8837959348127E-5 7.2454235949245 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 282.41816236695; b = -21.918105273919; c = 3.1531865163269; d = 0.018747217872392; e = -2.8837959348127E-5; f = 7.2454235949245 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Na+ Nd(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Np(CO3)5-6 31.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Na+ Np(OH)2(CO3)2-2 2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Na+ NpO2(CO3)2-3 4.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)3-5 22.7 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)- 0.34 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(OH)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 1 + # beta1 value reference: FAN/NEC1995 + # Editor: Marquardt + +Na+ OH- 0.1245819743129 -206.11199903783 0 -0.0012958058812917 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -206.11199903783; b = 1.2022295299777; c = 0; d = -0.0012958058812917; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Na+ PO4-3 3.9397 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # beta1 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ Pu(CO3)4-4 13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(CO3)5-6 31.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(OH)2(CO3)2-2 2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Na+ SO4-2 1.1129875007365 -50431.463443382 -291.10699873715 0.42220582235853 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -50431.463443382; b = 1702.9905586626; c = -291.10699873715; d = 0.42220582235853; e = 0; f = 0 + # beta1 value reference: VOI2020 + # Editor: Freyer + +Na+ Th(CO3)5-6 30 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: FEL/RAI1999 + # Editor: Marquardt + +Na+ Th(OH)3(CO3)- 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Na+ U(CO3)4-4 13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(CO3)5-6 31.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(OH)2(CO3)2-2 2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)2-2 2.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)3-4 11.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(OH)3- 0.34 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(OH)4-2 1.98 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(SO4)2-2 1.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 4 + # data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient + # epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution! + # beta1 value reference: PLY/FAN1998 + # Editor: Richter + +Nd(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Na<+> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Ca<2+> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Cl- 1.81 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Cl- 5.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 SO4-2 15.044 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996 + # beta1 value reference: NEC/FAN1998 + # Editor: Marquardt + +NdCl2+ Cl- 1.75 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Cl- 3.15 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+> and CmCl<2+> + # beta1 value reference: NEC/ALT2009 + # Editor: Marquardt + +Np(CO3)5-6 K+ 31.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2(CO3)2-2 K+ 2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2+2 Cl- 1.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)3+ Cl- 0.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)+3 Cl- 5.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Np+4 Cl- 13.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +NpO2(CO3)2-3 K+ 4.4 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # data description: estimated based on analogies of charge and ionic radius + # beta1 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)2-3 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # beta1 value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)3-5 K+ 22.7 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # beta1 value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)- K+ 0.34 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)- Mg+2 1.7 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # beta1 value reference: WAL/WAL2006 + # Editor: Marquardt + +NpO2+ Cl- 0.281 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: NEC1997 + # Editor: Marquardt + +Pu(CO3)4-4 K+ 13 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Pu(CO3)5-6 K+ 31.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2(CO3)2-2 K+ 2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2+2 Cl- 1.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 3 + # beta1 value reference: MAR/GAO2014 + # Editor: Marquardt + +Pu(OH)3+ Cl- 0.39 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)+3 Cl- 5.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +Pu+4 Cl- 13.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta1 value reference: NEC2000 + # Editor: Marquardt + +SeO3-2 K+ 1.9927 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 363.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested + # for 25 °C + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 1.9927; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta1 value reference: BIS/HAG2016 + # Editor: Bok + +SeO3-2 Na+ 1.60028 0 0 0.0180793 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 1.60028; b = 0; c = 0; d = 0.0180793; e = 0; f = 0 + # beta1 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Ca+2 3.90403 0 0 -0.000370423 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 4 + # data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In + # BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal + # communication we know its been 0.0. CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 3.90403; b = 0; c = 0; d = -0.000370423; e = 0; f = 0 + # beta1 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 K+ 1.62335 0 0 0.00741599 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 1.62335; b = 0; c = 0; d = 0.00741599; e = 0; f = 0 + # beta1 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Mg+2 3.90403 0 0 -0.000370423 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 3.90403; b = 0; c = 0; d = -0.000370423; e = 0; f = 0 + # beta1 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ 0.78265 0 0 0.0360869 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.78265; b = 0; c = 0; d = 0.0360869; e = 0; f = 0 + # beta1 value reference: BIS/HAG2016 + # Editor: Bok + +SiO(OH)3- Ca+2 2.53 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- H+ 0.532 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- K+ 0.1735 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Mg+2 1.729 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Na+ 0.398 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Ca+2 3.1973 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: values for alpha1 and apha2 are assumed + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 K+ 0.7793 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Mg+2 3.343 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Na+ 1.113 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta1 value reference: REA1990 + # Editor: Thoenen + +Sr+2 Cl- 1.44967 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: SCH2016 + # Editor: Scharge + +Sr+2 SO4-2 1.30949 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 4 + # data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero. + # beta1 value reference: SCH2016 + # Editor: Scharge + +Tc3O5+2 Cl- 2.6972 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/GAO2016 + # Editor: Gaona + +TcO(OH)3- Na+ 0.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta1 value reference: YAL/GAO2016 + # Editor: Gaona + +TcO4- Ca+2 1.661 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- K+ 0.006 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Mg+2 1.84 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ 0.1595 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: NEC/KOE1998 + # Editor: Gaona + +Th+4 Cl- 13.7 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: RAI/MOO2000 + # Editor: Marquardt + +U(OH)2+2 Cl- 1.93 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)3+ Cl- 0.39 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)+3 Cl- 5.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +U(SO4)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 2, 2 + # data description: assumed to be identical with values for the corresponding Np(IV) species + # beta1 value reference: RAI/RAO1999 + # Editor: Richter + +U+4 Cl- 13.5 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary + # parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set + # suitable only for [Cl] <0.5 M + # beta1 value reference: NEC/FAN2001 + # Editor: Richter + +UO2(OH)+ Cl- 0.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta1 value reference: YAL/CEV2019 + # Editor: Richter + +UO2+2 Cl- 1.644 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1 + # electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values + # 0.42735/1.644/-0.03686 + # beta1 value reference: PIT1991 + # Editor: Richter + +UO2+2 SO4-2 1.827 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 1, 3 + # data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003 + # beta1 value reference: PIT1991 + # Editor: Richter + + + +############### all beta2 values ############################################# +-B2 +(UO2)2(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)4+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)5+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)4(OH)7+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +Al(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +Am(CO3)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from: Cm(CO3)<+> and Cl<-> + # beta2 value reference: FAN/KOE1999 + # Editor: Marquardt + +Am(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Na<+> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Ca<2+> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(SO4)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+> + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Am+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data + # KOE/FAN1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996) + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +AmCl2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Am(OH)4)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Cm(OH)4)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Nd(OH)4)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3TcO(OH)5+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/GAO2016 + # Editor: Gaona + +Ca3(Am(OH)6)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Cm(OH)6)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Nd(OH)6)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(NpO2(OH)5)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: FEL/ALT2016 + # Editor: Cevirim + +Ca4(Np(OH)8)+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Pu(OH)8)+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: based on data for analogous Ca4[Th(OH)8]<4+> complex + # beta2 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Th(OH)8)+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 Cl- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Ca+2 HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Ca+2 OH- -5.72 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -5.72; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Ca+2 SO4-2 -54.567258536473 0 0 0.5813966191593 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -227.91066053882; c = 0; d = 0.5813966191593; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Ca(Am(OH)3)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Cm(OH)3)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Nd(OH)3)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(NpO2(OH)2)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: FEL/ALT2016 + # Editor: Cevirim + +Cm(CO3)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta2 value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in + # NEC/FAN1998. + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(SO4)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from + # Cm(III)-data KOE/FAN1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Lu<3+> + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +CmCl2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Cs+ Cl- 0.3259 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: SCH/MUN2012 + # Editor: Scharge + +Cs+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: SCH/MUN2012 + # Editor: Scharge + +H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ Cl- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 0, 0, 0 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +H+ SO4-2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +HSeO3- K+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: HAG/MOO2012 + # Editor: Bok + +HSeO3- Na+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: HAG/MOO2012 + # Editor: Bok + +K+ (UO2)3(OH)7- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +K+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +K+ Cl- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +K+ H2PO4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +K+ HPO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +K+ OH- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +K+ PO4-3 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # beta2 value reference: SCH/MUN2013a + # Editor: Scharge + +K+ SO4-2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +K+ U(CO3)4-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +K+ UO2(OH)3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +K+ UO2(OH)4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +Mg(OH)+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg(OH)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: PAN2019 + # Editor: Freyer + +Mg(OH)+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg3TcO(OH)5+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/GAO2016 + # Editor: Gaona + +Mg+2 (UO2)3(OH)7- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +Mg+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 Cl- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Mg+2 HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Mg+2 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 SO4-2 -37.2495431195 0 -3193.0895050815 21.925295748391 -0.019118021865416 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 13318.126201215; c = -3193.0895050815; d = 21.925295748391; e = -0.019118021865416; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Mg+2 UO2(OH)3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ (UO2)3(OH)7- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ Am(CO3)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(CO3)2<-> and Na<+> + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(CO3)3-3 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from:Cm(CO3)3<3-> and Na<+> + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Am(SO4)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ Cl- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 480.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Na+ Cm(CO3)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta2 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)3-3 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta2 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)4-5 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # beta2 value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(SO4)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ H2PO4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ HPO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Na+ Nd(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Np(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Na+ Np(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Na+ NpO2(CO3)2-3 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)3-5 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(OH)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 1 + # beta2 value reference: FAN/NEC1995 + # Editor: Marquardt + +Na+ OH- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Na+ PO4-3 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # beta2 value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ Pu(CO3)4-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Na+ SO4-2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: VOI2020 + # Editor: Freyer + +Na+ Th(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: FEL/RAI1999 + # Editor: Marquardt + +Na+ Th(OH)3(CO3)- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Na+ U(CO3)4-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)3-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(OH)3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(OH)4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(SO4)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 4 + # data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient + # epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution! + # beta2 value reference: PLY/FAN1998 + # Editor: Richter + +Nd(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Na<+> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Ca<2+> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996 + # beta2 value reference: NEC/FAN1998 + # Editor: Marquardt + +NdCl2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+> and CmCl<2+> + # beta2 value reference: NEC/ALT2009 + # Editor: Marquardt + +Np(CO3)5-6 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2(CO3)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)3+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Np(OH)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Np+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +NpO2(CO3)2-3 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # data description: estimated based on analogies of charge and ionic radius + # beta2 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)2-3 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # beta2 value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)3-5 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # beta2 value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # beta2 value reference: WAL/WAL2006 + # Editor: Marquardt + +NpO2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: NEC1997 + # Editor: Marquardt + +Pu(CO3)4-4 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Pu(CO3)5-6 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2(CO3)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 3 + # beta2 value reference: MAR/GAO2014 + # Editor: Marquardt + +Pu(OH)3+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +Pu+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # beta2 value reference: NEC2000 + # Editor: Marquardt + +SeO3-2 K+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 363.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested + # for 25 °C + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: BIS/HAG2016 + # Editor: Bok + +SeO3-2 Na+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Ca+2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 4 + # data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In + # BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal + # communication we know its been 0.0. CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 K+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Mg+2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # beta2 value reference: BIS/HAG2016 + # Editor: Bok + +SiO(OH)3- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Ca+2 -54.24 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: values for alpha1 and apha2 are assumed + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Mg+2 -37.23 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # beta2 value reference: REA1990 + # Editor: Thoenen + +Sr+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: SCH2016 + # Editor: Scharge + +Sr+2 SO4-2 -24.31 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 4 + # data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero. + # beta2 value reference: SCH2016 + # Editor: Scharge + +Tc3O5+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/GAO2016 + # Editor: Gaona + +TcO(OH)3- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # beta2 value reference: YAL/GAO2016 + # Editor: Gaona + +TcO4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: NEC/KOE1998 + # Editor: Gaona + +Th+4 Cl- -160 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: RAI/MOO2000 + # Editor: Marquardt + +U(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)3+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +U(SO4)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 2, 2 + # data description: assumed to be identical with values for the corresponding Np(IV) species + # beta2 value reference: RAI/RAO1999 + # Editor: Richter + +U+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary + # parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set + # suitable only for [Cl] <0.5 M + # beta2 value reference: NEC/FAN2001 + # Editor: Richter + +UO2(OH)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # beta2 value reference: YAL/CEV2019 + # Editor: Richter + +UO2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1 + # electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values + # 0.42735/1.644/-0.03686 + # beta2 value reference: PIT1991 + # Editor: Richter + +UO2+2 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 1, 3 + # data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003 + # beta2 value reference: PIT1991 + # Editor: Richter + + + +############### all cphi values ############################################# +-C0 +(UO2)2(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)4+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)5+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)4(OH)7+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +Al(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +Am(CO3)+ Cl- 0.0388 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from: Cm(CO3)<+> and Cl<-> + # cphi value reference: FAN/KOE1999 + # Editor: Marquardt + +Am(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Na<+> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Ca<2+> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(SO4)+ Cl- 0.048 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+> + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am+3 Cl- -0.016 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data + # KOE/FAN1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 SO4-2 -0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996) + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +AmCl2+ Cl- 0.01 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Cl- -0.006 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Am(OH)4)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Cm(OH)4)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Nd(OH)4)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3TcO(OH)5+3 Cl- 0.015 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/GAO2016 + # Editor: Gaona + +Ca3(Am(OH)6)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Cm(OH)6)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Nd(OH)6)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(NpO2(OH)5)+2 Cl- 0.0103 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: FEL/ALT2016 + # Editor: Cevirim + +Ca4(Np(OH)8)+4 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Pu(OH)8)+4 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: based on data for analogous Ca4[Th(OH)8]<4+> complex + # cphi value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Th(OH)8)+4 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 Cl- 0.0022244525915234 -49450.01852654 -210.95365351615 0.39806395333454 -0.0001401890552649 2165261.2860198 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -49450.01852654; b = 1237.2084127933; c = -210.95365351615; d = 0.39806395333454; e = -0.0001401890552649; f = 2165261.2860198 + # cphi value reference: VOI2020 + # Editor: Freyer + +Ca+2 HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +Ca+2 OH- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +Ca+2 SO4-2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +Ca(Am(OH)3)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Cm(OH)3)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Nd(OH)3)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(NpO2(OH)2)+ Cl- -0.0031 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: FEL/ALT2016 + # Editor: Cevirim + +Cm(CO3)+ Cl- 0.0388 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # cphi value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in + # NEC/FAN1998. + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(SO4)+ Cl- 0.048 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm+3 Cl- -0.016 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from + # Cm(III)-data KOE/FAN1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 SO4-2 -0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Lu<3+> + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +CmCl2+ Cl- 0.01 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Cl- -0.006 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cs+ Cl- 0.00024 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: SCH/MUN2012 + # Editor: Scharge + +Cs+ SO4-2 -0.003 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: SCH/MUN2012 + # Editor: Scharge + +H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +H+ Cl- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +H+ HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 0, 0, 0 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +H+ SO4-2 0.055234800743801 12441.700655481 69.371030308497 -0.17062382103554 7.5001664802453E-5 -443201.09567623 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 12441.700655481; b = -387.73249251308; c = 69.371030308497; d = -0.17062382103554; e = 7.5001664802453E-5; f = -443201.09567623 + # cphi value reference: VOI2020 + # Editor: Freyer + +HSeO3- K+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: HAG/MOO2012 + # Editor: Bok + +HSeO3- Na+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: HAG/MOO2012 + # Editor: Bok + +K+ (UO2)3(OH)7- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +K+ CO3-2 -0.0015 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +K+ Cl- -0.00078798909643054 91.270112261712 0.58644312766853 -0.0012980628672801 4.9570761092068E-7 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 91.270112261712; b = -3.3052735859041; c = 0.58644312766853; d = -0.0012980628672801; e = 4.9570761092068E-7; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +K+ H2PO4- 0.0197 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HCO3- -0.008 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +K+ HPO4-2 0.00012 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HSO4- 0.00053772255469336 7.1255733237116 0 0.00022865325034578 -1.8366779120813E-7 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 7.1255733237116; b = -0.075207675506645; c = 0; d = 0.00022865325034578; e = -1.8366779120813E-7; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +K+ OH- 0.001788662588501 -22.315984605208 0 -0.00020221458776836 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -22.315984605208; b = 0.13692712105358; c = 0; d = -0.00020221458776836; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +K+ PO4-3 -0.00944 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # cphi value reference: SCH/MUN2013a + # Editor: Scharge + +K+ SO4-2 -4.8823274312326E-9 9686.0875025558 76.990124012268 -0.20302803127067 8.8625084082025E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 9686.0875025558; b = -418.49135389981; c = 76.990124012268; d = -0.20302803127067; e = 8.8625084082025E-5; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +K+ U(CO3)4-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +K+ UO2(OH)3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +K+ UO2(OH)4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +Mg(OH)+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg(OH)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: PAN2019 + # Editor: Freyer + +Mg(OH)+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg3TcO(OH)5+3 Cl- 0.015 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/GAO2016 + # Editor: Gaona + +Mg+2 (UO2)3(OH)7- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +Mg+2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 Cl- 0.0051899397863093 12.528229322268 0 2.8564736424319E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 12.528229322268; b = -0.045346523422936; c = 0; d = 2.8564736424319E-5; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +Mg+2 HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 HSO4- -0.012029348243018 -55992.114162006 -174.81198244032 0.17956232737988 0 2964964.3394071 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -55992.114162006; b = 1096.9039631968; c = -174.81198244032; d = 0.17956232737988; e = 0; f = 2964964.3394071 + # cphi value reference: VOI2020 + # Editor: Freyer + +Mg+2 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 SO4-2 0.025000979788872 2488.0005592639 12.705371182873 -0.024264178170666 6.9398165325636E-6 -67851.921246016 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 2488.0005592639; b = -73.329119045042; c = 12.705371182873; d = -0.024264178170666; e = 6.9398165325636E-6; f = -67851.921246016 + # cphi value reference: VOI2020 + # Editor: Freyer + +Mg+2 UO2(OH)3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +Na+ (UO2)3(OH)7- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +Na+ Am(CO3)2- 0.0284 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(CO3)2<-> and Na<+> + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(CO3)3-3 0.0007 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from:Cm(CO3)3<3-> and Na<+> + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Am(SO4)2- 0.051 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ CO3-2 0.0044 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ Cl- 0.0015304749340781 -4635.055 -18.11616 0.0311444 -9.9052E-6 221646.78 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 480.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -4635.055; b = 107.86756; c = -18.11616; d = 0.0311444; e = -9.9052E-6; f = 221646.78 + # cphi value reference: VOI2020 + # Editor: Freyer + +Na+ Cm(CO3)2- 0.0284 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # cphi value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)3-3 0.0007 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # cphi value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)4-5 -0.305 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # cphi value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(SO4)2- 0.051 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ H2PO4- 0.00605 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ HPO4-2 0.00585 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HSO4- -0.005834393258024 94.829903241325 1.0586866346744 -0.0033388376450779 1.6148627458055E-6 1.862581604426 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 94.829903241325; b = -5.503962125203; c = 1.0586866346744; d = -0.0033388376450779; e = 1.6148627458055E-6; f = 1.862581604426 + # cphi value reference: VOI2020 + # Editor: Freyer + +Na+ Nd(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Np(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Na+ Np(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Na+ NpO2(CO3)2-3 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # cphi value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)3-5 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # cphi value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # cphi value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(OH)2- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 1 + # cphi value reference: FAN/NEC1995 + # Editor: Marquardt + +Na+ OH- 0.0021542996464022 17.300056299236 0 0.00011826675205965 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 17.300056299236; b = -0.091131605628721; c = 0; d = 0.00011826675205965; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +Na+ PO4-3 -0.03498 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # cphi value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ Pu(CO3)4-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Na+ SO4-2 0.0049699330996809 -494.28155511456 -3.1202844717061 0.004681676697336 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -494.28155511456; b = 18.045079042636; c = -3.1202844717061; d = 0.004681676697336; e = 0; f = 0 + # cphi value reference: VOI2020 + # Editor: Freyer + +Na+ Th(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: FEL/RAI1999 + # Editor: Marquardt + +Na+ Th(OH)3(CO3)- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Na+ U(CO3)4-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(CO3)5-6 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(OH)2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)3-4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(OH)3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(OH)4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(SO4)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 4 + # data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient + # epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution! + # cphi value reference: PLY/FAN1998 + # Editor: Richter + +Nd(OH)2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Na<+> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Ca<2+> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Cl- -0.016 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 SO4-2 -0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996 + # cphi value reference: NEC/FAN1998 + # Editor: Marquardt + +NdCl2+ Cl- 0.01 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Cl- -0.006 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+> and CmCl<2+> + # cphi value reference: NEC/ALT2009 + # Editor: Marquardt + +Np(CO3)5-6 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2(CO3)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Np(OH)3+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Np(OH)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Np+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +NpO2(CO3)2-3 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # data description: estimated based on analogies of charge and ionic radius + # cphi value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)2-3 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # cphi value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)3-5 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # cphi value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # cphi value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # cphi value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # cphi value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # cphi value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # cphi value reference: WAL/WAL2006 + # Editor: Marquardt + +NpO2+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: NEC1997 + # Editor: Marquardt + +Pu(CO3)4-4 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Pu(CO3)5-6 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2(CO3)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 3 + # cphi value reference: MAR/GAO2014 + # Editor: Marquardt + +Pu(OH)3+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +Pu+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # cphi value reference: NEC2000 + # Editor: Marquardt + +SeO3-2 K+ -0.008580317 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 363.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested + # for 25 °C + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.008580317; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: BIS/HAG2016 + # Editor: Bok + +SeO3-2 Na+ 0.003337544 0 0 -0.000124498 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.003337544; b = 0; c = 0; d = -0.000124498; e = 0; f = 0 + # cphi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Ca+2 0.00896 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 4 + # data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In + # BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal + # communication we know its been 0.0. CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00896; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 K+ 0.00059397 0 0 -8.46862E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00059397; b = 0; c = 0; d = -8.46862E-5; e = 0; f = 0 + # cphi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Mg+2 0.00896 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00896; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # cphi value reference: BIS/HAG2016 + # Editor: Bok + +SiO(OH)3- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 H+ 0.0411 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: values for alpha1 and apha2 are assumed + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Mg+2 0.025 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Na+ 0.005 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # cphi value reference: REA1990 + # Editor: Thoenen + +Sr+2 Cl- -0.000552 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: SCH2016 + # Editor: Scharge + +Sr+2 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 4 + # data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero. + # cphi value reference: SCH2016 + # Editor: Scharge + +Tc3O5+2 Cl- 0.0063 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/GAO2016 + # Editor: Gaona + +TcO(OH)3- Na+ 0.035 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # cphi value reference: YAL/GAO2016 + # Editor: Gaona + +TcO4- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Mg+2 0.0114 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ 0.00236 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: NEC/KOE1998 + # Editor: Gaona + +Th+4 Cl- -0.112 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: RAI/MOO2000 + # Editor: Marquardt + +U(OH)2+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)3+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)+3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +U(SO4)+2 Cl- -0.2635 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 2, 2 + # data description: assumed to be identical with values for the corresponding Np(IV) species + # cphi value reference: RAI/RAO1999 + # Editor: Richter + +U+4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary + # parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set + # suitable only for [Cl] <0.5 M + # cphi value reference: NEC/FAN2001 + # Editor: Richter + +UO2(OH)+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # cphi value reference: YAL/CEV2019 + # Editor: Richter + +UO2+2 Cl- -0.0368 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1 + # electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values + # 0.42735/1.644/-0.03686 + # cphi value reference: PIT1991 + # Editor: Richter + +UO2+2 SO4-2 -0.0176 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 1, 3 + # data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003 + # cphi value reference: PIT1991 + # Editor: Richter + + + +############### all alpha1 and alpha2 values ############################################# +-ALPHAS +#Ion1 Ion2 Alpha1 Alpha2 +(UO2)2(OH)2+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)4+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)3(OH)5+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +(UO2)4(OH)7+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +Al(OH)4- Ca+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- H+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Mg+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +Al(OH)4- Na+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +Am(CO3)+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from: Cm(CO3)<+> and Cl<-> + # alpha value reference: FAN/KOE1999 + # Editor: Marquardt + +Am(OH)2+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Ca+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Na<+> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Mg+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Ca<2+> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Corresponds to TRLFS-Data of Cm + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(SO4)+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+> + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ SO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Am+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991). Cphi calculated from Cm(III)-data + # KOE/FAN1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 SO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: Calculated with isopiestic data of Lu2(SO4)3 from Rard, J.A., J. Chem. Thermodynamics 28, 83 (1996) + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +AmCl2+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Am(OH)4)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Cm(OH)4)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Nd(OH)4)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3TcO(OH)5+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/GAO2016 + # Editor: Gaona + +Ca3(Am(OH)6)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Cm(OH)6)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 4.3 according to ist charge type on recommendation of GRE/PUI1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Nd(OH)6)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+>; beta(1) fixed to 4.3 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(NpO2(OH)5)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: FEL/ALT2016 + # Editor: Cevirim + +Ca4(Np(OH)8)+4 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Pu(OH)8)+4 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: based on data for analogous Ca4[Th(OH)8]<4+> complex + # alpha value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca4(Th(OH)8)+4 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: FEL/NEC2010 + # Editor: Marquardt + +Ca+2 CO3-2 1.4 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 Cl- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Ca+2 HCO3- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 HSO4- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Ca+2 OH- 2 50 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Ca+2 SO4-2 1.4 12 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Ca(Am(OH)3)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Cm(OH)3)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: value of beta1 fixed to 1.6 according to ist charge type on recommendation of GRE/PUI1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Nd(OH)3)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+>; beta(1) fixed to 1.6 in accordance to a recommendation of + # GRE/PUI1997 in analogy to the charge type + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(NpO2(OH)2)+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: FEL/ALT2016 + # Editor: Cevirim + +Cm(CO3)+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # alpha value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(OH)2+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: The parameter set was deduced by using Cm(III) as well as Am(III) hydrolysis data as described in + # NEC/FAN1998. + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(SO4)+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ SO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> (original data from PIT1991, p. 109, Tab. 9). Cphi calculated from + # Cm(III)-data KOE/FAN1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 SO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Lu<3+> + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +CmCl2+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Cs+ Cl- -1 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: SCH/MUN2012 + # Editor: Scharge + +Cs+ SO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: SCH/MUN2012 + # Editor: Scharge + +H+ CO3-2 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +H+ Cl- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +H+ HCO3- 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +H+ HSO4- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +H+ OH- 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 0, 0, 0 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +H+ SO4-2 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +HSeO3- K+ 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # alpha value reference: HAG/MOO2012 + # Editor: Bok + +HSeO3- Na+ 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # alpha value reference: HAG/MOO2012 + # Editor: Bok + +K+ (UO2)3(OH)7- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +K+ CO3-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +K+ Cl- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +K+ H2PO4- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HCO3- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +K+ HPO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: SCH/MUN2013a + # Editor: Scharge + +K+ HSO4- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +K+ OH- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +K+ PO4-3 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # alpha value reference: SCH/MUN2013a + # Editor: Scharge + +K+ SO4-2 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +K+ U(CO3)4-4 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(CO3)5-6 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +K+ U(OH)2(CO3)2-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +K+ UO2(OH)3- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +K+ UO2(OH)4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +Mg(OH)+ CO3-2 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Mg(OH)+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: PAN2019 + # Editor: Freyer + +Mg(OH)+ HCO3- 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Mg3TcO(OH)5+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/GAO2016 + # Editor: Gaona + +Mg+2 (UO2)3(OH)7- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +Mg+2 CO3-2 1.4 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 Cl- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Mg+2 HCO3- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 HSO4- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Mg+2 OH- 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 SO4-2 1.4 12 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Mg+2 UO2(OH)3- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +Na+ (UO2)3(OH)7- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +Na+ Am(CO3)2- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(CO3)2<-> and Na<+> + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(CO3)3-3 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 3 + # data description: analogue value from:Cm(CO3)3<3-> and Na<+> + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ Am(OH)4- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Am(SO4)2- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ CO3-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ Cl- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 480.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Na+ Cm(CO3)2- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # alpha value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)3-3 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # alpha value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(CO3)4-5 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 3 + # alpha value reference: FAN/KOE1999 + # Editor: Marquardt + +Na+ Cm(SO4)2- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +Na+ H2PO4- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HCO3- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ HPO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ HSO4- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Na+ Nd(OH)4- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Na+ Np(CO3)5-6 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Na+ Np(OH)2(CO3)2-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Na+ NpO2(CO3)2-3 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # alpha value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)3-5 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # alpha value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(CO3)- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # alpha value reference: NEC1997 + # Editor: Marquardt + +Na+ NpO2(OH)2- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 1 + # alpha value reference: FAN/NEC1995 + # Editor: Marquardt + +Na+ OH- 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Na+ PO4-3 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # alpha value reference: SCH/MUN2013a + # Editor: Scharge + +Na+ Pu(CO3)4-4 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(CO3)5-6 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Na+ Pu(OH)2(CO3)2-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Na+ SO4-2 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: VOI2020 + # Editor: Freyer + +Na+ Th(CO3)5-6 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: FEL/RAI1999 + # Editor: Marquardt + +Na+ Th(OH)3(CO3)- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Na+ U(CO3)4-4 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, Cphi and ternäre parameters unknown (set + # to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter set + # is suitable only for chloride concentration <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(CO3)5-6 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 2 + # data description: values taken in [NEC/FAN2001] by reason of consistency with correspondent equilibrium constants; + # value non-transferable to mixed carbonate/chloride solutions + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +Na+ U(OH)2(CO3)2-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated according to Pitzer parameters for analogue species, Cphi and ternäre parameters unknown + # (set to be zero); may lead to wrong activity coefficients with increasing ionic strength: parameter + # set is suitable only for chloride concentration <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)2-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3)3-4 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(OH)3- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(OH)4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +Na+ UO2(SO4)2-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 4 + # data description: estimation of binary Pitzer parameters based on semi-empirical correlation of SIT coefficient + # epsilon and Pitzer parameters beta0 and beta1, IS<4M, valid only in NaClO4 solution! + # alpha value reference: PLY/FAN1998 + # Editor: Richter + +Nd(OH)2+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Ca+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Na<+> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Mg+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Ca<2+> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 SO4-2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: calculated from isopetic data of Lu2(SO4)3 von RAR1996 + # alpha value reference: NEC/FAN1998 + # Editor: Marquardt + +NdCl2+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+> and CmCl<2+> + # alpha value reference: NEC/ALT2009 + # Editor: Marquardt + +Np(CO3)5-6 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2(CO3)2-2 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Np(OH)2+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Np(OH)3+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Np(OH)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Np+4 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +NpO2(CO3)2-3 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # data description: estimated based on analogies of charge and ionic radius + # alpha value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)2-3 Mg+2 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # alpha value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)3-5 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # alpha value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 Mg+2 0 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # data description: Pitzer interactions parameter can be neglected. The species is not relevant in MgCl2 solutions, + # because formation and precipitation of Brucit controls low carbonate concentrations. + # alpha value reference: ALT/BRE2004 + # Editor: Marquardt + +NpO2(CO3)- K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # alpha value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)- Mg+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # alpha value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # alpha value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Mg+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 4 + # alpha value reference: WAL/WAL2006 + # Editor: Marquardt + +NpO2+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: NEC1997 + # Editor: Marquardt + +Pu(CO3)4-4 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Pu(CO3)5-6 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2(CO3)2-2 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)2+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 3 + # alpha value reference: MAR/GAO2014 + # Editor: Marquardt + +Pu(OH)3+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +Pu+4 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # alpha value reference: NEC2000 + # Editor: Marquardt + +SeO3-2 K+ 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 363.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ, temperature function parameters tested between 40 and 90 °C, not tested + # for 25 °C + # alpha value reference: BIS/HAG2016 + # Editor: Bok + +SeO3-2 Na+ 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # alpha value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Ca+2 1.4 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 4 + # data description: BIS/HAG2016: MgSeO4 ion interaction coefficients were also applied to CaSeO4 solutions. In + # BIS/HAG2016 no value for beta-2 was given for the interaction Mg+2 - SeO4-2, but after personal + # communication we know its been 0.0. CΦ calculated from Cγ + # alpha value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 K+ 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # alpha value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Mg+2 1.4 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: CΦ calculated from Cγ + # alpha value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ 2 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: CΦ calculated from Cγ + # alpha value reference: BIS/HAG2016 + # Editor: Bok + +SiO(OH)3- Ca+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- H+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Mg+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- Na+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Ca+2 1.4 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 H+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: values for alpha1 and apha2 are assumed + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Mg+2 1.4 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Na+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # alpha value reference: REA1990 + # Editor: Thoenen + +Sr+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: SCH2016 + # Editor: Scharge + +Sr+2 SO4-2 1.4 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 4 + # data description: For beta(0) the value from the system CaSO4-H2O is adopte. The coefficient C(phi) is set to zero. + # alpha value reference: SCH2016 + # Editor: Scharge + +Tc3O5+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/GAO2016 + # Editor: Gaona + +TcO(OH)3- Na+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # alpha value reference: YAL/GAO2016 + # Editor: Gaona + +TcO4- Ca+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- K+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Mg+2 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: NEC/KOE1998 + # Editor: Gaona + +Th+4 Cl- 2 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: RAI/MOO2000 + # Editor: Marquardt + +U(OH)2+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)3+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +U(OH)+3 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: based on conversion of SIT coefficients, Cphi and ternäre parameters unknown (set to be zero); may + # lead to wrong activity coefficients with increasing ionic strength: parameter set is suitable only + # for chloride concentration <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +U(SO4)+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 2, 2 + # data description: assumed to be identical with values for the corresponding Np(IV) species + # alpha value reference: RAI/RAO1999 + # Editor: Richter + +U+4 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 3, 2 + # data description: values correct in tab.6.2, misprint in tab.7.3; based on conversion of SIT coeff., Cphi and ternary + # parameters set to be zero; may lead to extremely wrong act. coeff. with increasing IS: parameter set + # suitable only for [Cl] <0.5 M + # alpha value reference: NEC/FAN2001 + # Editor: Richter + +UO2(OH)+ Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # alpha value reference: YAL/CEV2019 + # Editor: Richter + +UO2+2 Cl- 2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # data description: maximum: m=2; standard deviation of the fit sigma=0.001; error in [PIT1991] table 7 (2:1 + # electrolytes): correct 2^(5/2) /3 * Cphi (not 2/3*2^(5/2) * Cphi); values rounded, original values + # 0.42735/1.644/-0.03686 + # alpha value reference: PIT1991 + # Editor: Richter + +UO2+2 SO4-2 1.4 12 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 1, 3 + # data description: range 0-1-5.0 m; standard deviation of the fit sigma=0.003 + # alpha value reference: PIT1991 + # Editor: Richter + + + +############### all theta values ############################################# +-THETA +(UO2)3(OH)4+2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: YAL/CEV2019 + # Editor: Richter + +Al(OH)4- Cl- -0.006 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +Am(CO3)2- Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters (analogy to Cm(CO3)2<->) + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(CO3)3-3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters (analogy to Cm(CO3)3<3->) + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(CO3)+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters (analogy to Cm(CO3)<+>) + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(OH)2+ Ca+2 0.29 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Pitzer parameter were deduced from Cm-Data and refined by Nd(OH)3(s) and Am(OH)3(s) data. + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)2+ Mg+2 0.29 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from: Nd(OH)2<+> and Am(OH)2<+> data (and from interaction with Ca<2+>) + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)2+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Pitzer parameter were deduced from Cm-Data. + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(SO4)2- Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)2<->; theta(cc´) and psi(cc´a) cannot be separated from the binary + # parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace + # activity coefficients are included with the binary parameters + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)2- SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)2<->; theta(cc´) and psi(cc´a) cannot be separated from the binary + # parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace + # activity coefficients are included with the binary parameters + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+>; theta(cc´) and psi(cc´a) cannot be separated from the binary + # parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace + # activity coefficients are included with the binary parameters + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Am+3 Ca+2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 K+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: analogue value from: Nd<3+> and Na<+> + # theta value reference: ALT/BRE2004 + # Editor: Marquardt + +Am+3 Mg+2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> and Ca<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 Na+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl2+ Ca+2 -0.196 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl2+ Mg+2 -0.196 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from CmCl2<+> interaction with Ca<2+> [KOE/FAN1997] + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl2+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Ca+2 -0.014 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Mg+2 -0.014 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from CmCl<2+> interaction with Ca<2+> [KOE/FAN1997] + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +CO3-2 HCO3- -0.04 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: HAR/MOL1984 + # Editor: Freyer + +CO3-2 SiO2(OH)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +Ca2(Am(OH)4)+3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Cm(OH)4)+3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Nd(OH)4)+3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Am(OH)6)+3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Cm(OH)6)+3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Nd(OH)6)+3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca+2 H+ 0.096861568224187 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0.096861568224187; c = 0; d = 0; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Ca(Am(OH)3)+2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Cm(OH)3)+2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Nd(OH)3)+2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cl- CO3-2 -0.02 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: HAR/MOL1984 + # Editor: Freyer + +Cl- H2PO4- 0.10037 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +Cl- HCO3- 0.03 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: HAR/MOL1984 + # Editor: Freyer + +Cl- HPO4-2 0.07083 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +Cl- HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Cl- PO4-3 0.24341 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +Cl- SO4-2 0.01999975951872 614.5226089362 0 0.0066204233736244 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 614.5226089362; b = -4.0149983991821; c = 0; d = 0.0066204233736244; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Cl- SiO2(OH)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +Cm(CO3)2- Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # theta value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(CO3)3-3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # theta value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(CO3)4-5 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # theta value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(CO3)+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 4, 1 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # theta value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(OH)2+ Ca+2 0.29 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)2+ Mg+2 0.29 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from Nd(OH)2<+> and Am(OH)2<+> interaction with Ca<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)2+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: The Pitzer parameters for these species have therefore been adjusted to the present solubility data + # for Nd(OH)3(s) and literature data for the solubility of aged Am(OH)3(s) + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 0, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(SO4)2- Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)2- SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # theta value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm+3 Ca+2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 K+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: analogue value from: Nd<3+> and Na<+> + # theta value reference: ALT/BRE2004 + # Editor: Marquardt + +Cm+3 Mg+2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> and Ca<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 Na+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl2+ Ca+2 -0.196 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl2+ Mg+2 -0.196 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> (Cm(III) data from KOE/FAN1997) + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl2+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Ca+2 -0.014 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Mg+2 -0.014 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> (Cm(III) data from KOE/FAN1997) + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Cs+ Ca+2 -0.09812 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ K+ -0.00555 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ Mg+2 -0.13117 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ Na+ -0.01676 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2013 + # Editor: Scharge + +H2PO4- HPO4-2 -0.32361 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +HCO3- SiO2(OH)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +K+ Ca+2 0.11559860965783 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0.11559860965783; c = 0; d = 0; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +K+ H+ 0.015377431744399 -55.875359263937 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -55.875359263937; b = 0.20278430500932; c = 0; d = 0; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +K+ Mg+2 9.6357988255136E-10 -1048.5973881773 0 -0.0079210297311925 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -1048.5973881773; b = 5.8786678886283; c = 0; d = -0.0079210297311925; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Mg+2 Ca+2 -0.018035230826522 -4785.6280582116 -42.263061386734 0.12329171808287 -5.9523467917494E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -4785.6280582116; b = 225.36273870948; c = -42.263061386734; d = 0.12329171808287; e = -5.9523467917494E-5; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Mg+2 H+ 0.10115592702734 0 0 -0.0031309680558061 5.8285013290036E-6 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0.51653862168501; c = 0; d = -0.0031309680558061; e = 5.8285013290036E-6; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Mg+2 Mg(OH)+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: PAN2019 + # Editor: Freyer + +Mg+2 Mg3(OH)4+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: PAN2019 + # Editor: Freyer + +Na+ Ca+2 0.058133189525463 2267.2117127993 14.014772007938 -0.021273515304588 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 2267.2117127993; b = -81.053952529918; c = 14.014772007938; d = -0.021273515304588; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Na+ H+ 0.034537720691614 -4.0542575885501 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -4.0542575885501; b = 0.048135767274039; c = 0; d = 0; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Na+ K+ -0.011999855679855 0 0 1.4781672211197E-7 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.012043927235552; c = 0; d = 1.4781672211197E-7; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Na+ Mg(OH)+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: PAN2019 + # Editor: Freyer + +Na+ Mg3(OH)4+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: PAN2019 + # Editor: Freyer + +Na+ Mg+2 0.069999158088045 0 0 0.00044723332094534 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.063343456551807; c = 0; d = 0.00044723332094534; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +Nd(OH)2+ Ca+2 0.29 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)2+ Mg+2 0.29 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)2+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm(OH)2<+> data + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> interaction with Ca<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Ca+2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 K+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: analogue value from: Nd<3+> and Na<+> + # theta value reference: ALT/BRE2004 + # Editor: Marquardt + +Nd+3 Mg+2 0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> and Ca<2+> + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Na+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl2+ Ca+2 -0.196 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl2+ Mg+2 -0.196 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+> and Ca<2+>. Cm(III) data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl2+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Ca+2 -0.014 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Mg+2 -0.014 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+> and Ca<2+>. Cm(III) data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # theta value reference: NEC/ALT2009 + # Editor: Marquardt + +NpO2(CO3)2-3 Cl- -0.26 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # theta value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 CO3-2 -1.9 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 5, 2 + # data description: A value of -0.83 should be used for carbonate concentrations more than 1 molal. However, the + # corresponding value of the solubility product, obtained by fitting, is lower than the value in the + # THEREDA database. + # theta value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 Cl- -0.26 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # theta value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)- Cl- -0.21 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # theta value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Cl- -0.24 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # theta value reference: FAN/NEC1995 + # Editor: Marquardt + +NpO2+ Ca+2 0.09 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # theta value reference: FEL/ALT2016 + # Editor: Cevirim + +NpO2+ K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # theta value reference: NEC1997 + # Editor: Marquardt + +NpO2+ Mg+2 0.05 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # theta value reference: NEC1997 + # Editor: Marquardt + +NpO2+ Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 4, 1 + # theta value reference: FAN/NEC1995 + # Editor: Marquardt + +OH- CO3-2 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: HAR/MOL1984 + # Editor: Freyer + +OH- Cl- -0.05507306101229 -49.361345504841 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -49.361345504841; b = 0.11048570304889; c = 0; d = 0; e = 0; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +OH- HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: HAR/MOL1984 + # Editor: Freyer + +OH- SO4-2 -0.011626071686011 0 0.14531158458115 -0.0022722938962054 1.9538423356786E-6 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.33575218581995; c = 0.14531158458115; d = -0.0022722938962054; e = 1.9538423356786E-6; f = 0 + # theta value reference: VOI2020 + # Editor: Freyer + +OH- SiO2(OH)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +PO4-3 HPO4-2 0.25528 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +SO4-2 Al(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +SO4-2 CO3-2 0.02 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: HAR/MOL1984 + # Editor: Freyer + +SO4-2 H2PO4- 0.13769 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +SO4-2 HCO3- 0.01 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: HAR/MOL1984 + # Editor: Freyer + +SO4-2 HPO4-2 0.09124 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +SO4-2 HSO4- -0.1185090938615 121059.80972999 478.64841878646 -0.83397701136569 0.00027042821215948 -5704023.4169222 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 121059.80972999; b = -2844.522811955; c = 478.64841878646; d = -0.83397701136569; e = 0.00027042821215948; f = -5704023.4169222 + # theta value reference: VOI2020 + # Editor: Freyer + +SO4-2 PO4-3 1.09665 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # theta value reference: SCH/MUN2015 + # Editor: Scharge + +SO4-2 SiO(OH)3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +SeO3-2 Cl- -0.00775 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.00775; b = 0; c = 0; d = 0; e = 0; f = 0 + # theta value reference: HAG/MOO2012 + # Editor: Bok + +SeO3-2 SO4-2 0.05692 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.05692; b = 0; c = 0; d = 0; e = 0; f = 0 + # theta value reference: HAG/MOO2012 + # Editor: Bok + +SeO4-2 CO3-2 0.01997 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.01997; b = 0; c = 0; d = 0; e = 0; f = 0 + # theta value reference: BOK2020 + # Editor: Bok + +SeO4-2 Cl- 0.00317 0 0 5.07444E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00317; b = 0; c = 0; d = 5.07444E-5; e = 0; f = 0 + # theta value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 OH- -0.06208 0 0 0.00041714285714286 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 291.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.06208; b = 0; c = 0; d = 0.00041714285714286; e = 0; f = 0 + # theta value reference: BOK2020 + # Editor: Bok + +SeO4-2 SO4-2 -0.05898 0 0 -0.00196229 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.05898; b = 0; c = 0; d = -0.00196229; e = 0; f = 0 + # theta value reference: BIS/HAG2016 + # Editor: Bok + +SiO(OH)3- Cl- -0.006 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- SiO2(OH)2-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Al(OH)4- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # theta value reference: REA1990 + # Editor: Thoenen + +Sr+2 Ca+2 0.45946 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: SCH2016 + # Editor: Scharge + +Sr+2 K+ 0.041523 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: SCH2016 + # Editor: Scharge + +Sr+2 Mg+2 0.0014857 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 4 + # theta value reference: SCH2016 + # Editor: Scharge + +Sr+2 Na+ 0.101684 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: SCH2016 + # Editor: Scharge + +TcO4- Cl- 0.067 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # theta value reference: NEC/KOE1998 + # Editor: Gaona + +Th(CO3)5-6 Cl- 1.8 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # theta value reference: MAR/GAO2014 + # Editor: Marquardt + +Th+4 H+ 0.6 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # theta value reference: MAR/GAO2014 + # Editor: Marquardt + +Th+4 Na+ 0.42 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # theta value reference: MAR/GAO2014 + # Editor: Marquardt + +UO2(CO3)2-2 Cl- -0.25 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # data description: Estimated value assuming that Θa/Cl-= -0.25±0.1 for a=Np(V)-cabonato complex NpO2(CO3)n1-2n with + # n=1-3 ([RUN/NEU1996]), valid only for low ionic strength (<0-5-1m) + # theta value reference: NEC/FAN2001 + # Editor: Richter + +UO2(CO3)3-4 Cl- -0.25 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # data description: Estimated value assuming that Θa/Cl-= -0.25±0.1 for a=Np(V)-cabonato complex NpO2(CO3)n1-2n with + # n=1-3 ([RUN/NEU1996]), valid only for low ionic strength (<0-5-1m) + # theta value reference: NEC/FAN2001 + # Editor: Richter + +UO2+2 Mg+2 0.08 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: YAL/CEV2019 + # Editor: Richter + +UO2+2 Na+ 0.03 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # theta value reference: YAL/CEV2019 + # Editor: Richter + + + +############### all lamda values ############################################# +-LAMDA +CO2 CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: HAR/MOL1984 + # Editor: Freyer + +CO2 Ca+2 0.183 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 3, 4 + # lamda value reference: REA1990 + # Editor: Thoenen + +CO2 Cl- -0.005 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: REA1990 + # Editor: Freyer + +CO2 H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: HAR/MOL1984 + # Editor: Freyer + +CO2 HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: HAR/MOL1984 + # Editor: Freyer + +CO2 HSO4- -0.003 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: HAR/MOL1984 + # Editor: Freyer + +CO2 K+ 0.051 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 3, 4 + # lamda value reference: REA1990 + # Editor: Thoenen + +CO2 Mg(OH)+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: HAR/MOL1984 + # Editor: Freyer + +CO2 Mg+2 0.183 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 3, 4 + # lamda value reference: REA1990 + # Editor: Thoenen + +CO2 Na+ 0.1 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 3, 4 + # lamda value reference: REA1990 + # Editor: Thoenen + +CO2 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: HAR/MOL1984 + # Editor: Freyer + +CO2 SO4-2 0.097 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 3, 4 + # lamda value reference: REA1990 + # Editor: Thoenen + +Mg+2 UO2(CO3) 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # data description: estimated value according to SIT with epsilon(ik)=0 for neutral species + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(CO3) 0.05 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # data description: valid until 3.5 M NaClO4 + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +NpO2(OH) Cl- -0.19 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # lamda value reference: FAN/NEC1995 + # Editor: Marquardt + +NpO2(OH) K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # data description: estimated based on analogies of charge and ionic radius + # lamda value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH) Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # data description: estimated based on analogies of charge and ionic radius + # lamda value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH) Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 4, 1 + # lamda value reference: FAN/NEC1995 + # Editor: Marquardt + +NpO2Cl Ca+2 0.11 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: FEL/ALT2016 + # Editor: Cevirim + +NpO2Cl Cl- 0.011 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: FEL/ALT2016 + # Editor: Cevirim + +SO4-2 UO2(CO3) 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # data description: estimated value according to SIT with epsilon(ik)=0 for neutral species + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +Si(OH)4 Ca+2 -0.040031663675 0 0 0.01905021 -2.903E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # original temperature function in THEREDA: NEA + # original coefficients from THEREDA: a = -3.13927572; b = 0.01905021; c = -2.903E-5; d = 0; e = 0; f = 0 + # lamda value reference: WIL2013 + # Editor: Thoenen + +Si(OH)4 Cl- 0.1870899418 0 0 -0.01009447 1.468E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # data description: experimentally funded up to 373.15 K, extrapolated above 373.15 K + # original temperature function in THEREDA: NEA + # original coefficients from THEREDA: a = 1.89180073; b = -0.01009447; c = 1.468E-5; d = 0; e = 0; f = 0 + # lamda value reference: WIL2013 + # Editor: Thoenen + +Si(OH)4 H+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 2 + # original temperature function in THEREDA: NEA + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # lamda value reference: WIL2013 + # Editor: Thoenen + +Si(OH)4 K+ -0.160269156725 0 0 0.00997044 -1.461E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # original temperature function in THEREDA: NEA + # original coefficients from THEREDA: a = -1.83422294; b = 0.00997044; c = -1.461E-5; d = 0; e = 0; f = 0 + # lamda value reference: WIL2013 + # Editor: Thoenen + +Si(OH)4 Mg+2 -0.040031663675 0 0 0.01905021 -2.903E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # data description: in analogy to Mg<2+> interaction + # original temperature function in THEREDA: NEA + # original coefficients from THEREDA: a = -3.13927572; b = 0.01905021; c = -2.903E-5; d = 0; e = 0; f = 0 + # lamda value reference: WIL2013 + # Editor: Thoenen + +Si(OH)4 Na+ -0.090053149575 0 0 0.00951253 -1.427E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # original temperature function in THEREDA: NEA + # original coefficients from THEREDA: a = -1.65770483; b = 0.00951253; c = -1.427E-5; d = 0; e = 0; f = 0 + # lamda value reference: WIL2013 + # Editor: Thoenen + +Si(OH)4 SO4-2 0.2039225637 0 0 -0.01832861 2.712E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 573.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # original temperature function in THEREDA: NEA + # original coefficients from THEREDA: a = 3.257808017; b = -0.01832861; c = 2.712E-5; d = 0; e = 0; f = 0 + # lamda value reference: WIL2013 + # Editor: Thoenen + +U(SO4)2 Cl- 0.29 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 2, 2 + # lamda value reference: RAI/RAO1999 + # Editor: Richter + +UO2(CO3) Cl- -0.25 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 2 + # data description: estimated value assuming that theta(a,Cl<->)=-0.25+-0.1 for a=Np(V)-carbonato complex + # NpO2(CO3)n<1-2n> with n=1-3 ([RUN/NEU1996]) + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +Am(OH)3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)3 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)3 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)3 Na+ -0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)3 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca+2 UO2(OH)2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # data description: estimated value according to SIT with epsilon(ik)=0 for neutral species + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +Cm(OH)3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)3 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)3 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)3 Na+ -0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)3 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +K+ U(OH)4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, set to be zero, Cphi and ternäre + # parameters unknown (set to be zero); wrong activity coefficients with increasing ionic strength: + # parameter set is suitable only for chloride concentration <0.5 M + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +K+ UO2(OH)2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # lamda value reference: YAL/CEV2019 + # Editor: Richter + +Mg+2 U(OH)4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, set to be zero, Cphi and ternäre + # parameters unknown (set to be zero); wrong activity coefficients with increasing ionic strength: + # parameter set is suitable only for chloride concentration <0.5 M + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +Mg+2 UO2(OH)2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # lamda value reference: YAL/CEV2019 + # Editor: Richter + +Na+ U(OH)4 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, set to be zero, Cphi and ternäre + # parameters unknown (set to be zero); wrong activity coefficients with increasing ionic strength: + # parameter set is suitable only for chloride concentration <0.5 M + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +Na+ UO2(OH)2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # lamda value reference: YAL/CEV2019 + # Editor: Richter + +Nd(OH)3 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)3 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)3 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)3 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)3 Na+ -0.2 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from: Cm(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)3 OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: anologue value from:Am(OH)3<0> + # lamda value reference: NEC/ALT2009 + # Editor: Marquardt + +Np(OH)4 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +Np(OH)4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +Np(OH)4 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +Np(OH)4 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +Np(OH)4 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +O2 CO3-2 0.3681 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 Ca+2 0.2764 9055 30.82 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.2764; b = 9055; c = 30.82; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 Cl- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 0, 0, 0 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 H2PO4- 0.1292 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 H3PO4 0.0139 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 H+ 0.03643 3007 9.906 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 288.15 - 310.2 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.03643; b = 3007; c = 9.906; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 HPO4-2 0.3078 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 HSO4- 0.03295 5016 16.28 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 288.15 - 310.2 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.03295; b = 5016; c = 16.28; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 K+ 0.1505 -1580 -5.328 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.1505; b = -1580; c = -5.328; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 Mg+2 0.2476 6038 20.73 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.2476; b = 6038; c = 20.73; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 Na+ 0.1487 1847 6.185 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.1487; b = 1847; c = 6.185; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 OH- 0.06238 1776 5.624 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 288.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.06238; b = 1776; c = 5.624; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 PO4-3 0.2878 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +O2 SO4-2 0.1262 7499 26.96 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.1262; b = 7499; c = 26.96; d = 0; e = 0; f = 0 + # lamda value reference: BOK/MOO2016 + # Editor: Bok + +Pu(OH)4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)4 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +Pu(OH)4 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +Th(OH)4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 2 + # lamda value reference: NEC2000 + # Editor: Marquardt + +U(OH)4 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: estimated resp. to Pitzer parameters of analogue species, set to be zero, Cphi and ternäre + # parameters unknown (set to be zero); wrong activity coefficients with increasing ionic strength: + # parameter set is suitable only for chloride concentration <0.5 M + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +UO2(OH)2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # lamda value reference: YAL/CEV2019 + # Editor: Richter + +UO2(OH)2 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # data description: estimated value according to SIT with epsilon(ik)=0 for neutral species + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +UO2(SO4) Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +UO2(SO4) Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +UO2(SO4) K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +UO2(SO4) Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +UO2(SO4) Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # lamda value reference: NEC/FAN2001 + # Editor: Richter + +UO2(SO4) SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 3, 2 + # lamda value reference: NEC/FAN2001 + # Editor: Richter + + + +############### all psi values ############################################# +-PSI +(UO2)3(OH)4+2 Na+ Cl- 0.02 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: YAL/CEV2019 + # Editor: Richter + +Am(CO3)2- Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters (analogy to Cm(CO3)2<->) + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(CO3)3-3 Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 2 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters (analogy to Cm(CO3)3<3->) + # psi value reference: FAN/KOE1999 + # Editor: Marquardt + +Am(CO3)+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 0, 2 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters (analogy to Cm(CO3)<+>) + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(OH)2+ Ca+2 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: Pitzer parameter were deduced from Cm-Data and refined by Nd(OH)3(s) and Am(OH)3(s) data. + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)2+ Mg+2 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from Nd(OH)2<+> and Am(OH)2<+> interaction with Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)2+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # data description: value from: Nd(OH)2<+> and Am(OH)2<+> data + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Cl- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Cl- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Na<+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Cl- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: from interaction with Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- OH- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)4- OH- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Ca+2 Cl- 0.04 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Mg+2 Cl- 0.04 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(OH)+2 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am(SO4)2- Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)2<->; theta(cc´) and psi(cc´a) cannot be separated from the binary + # parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace + # activity coefficients are included with the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)2- SO4-2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)2<->; theta(cc´) and psi(cc´a) cannot be separated from the binary + # parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace + # activity coefficients are included with the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+>; theta(cc´) and psi(cc´a) cannot be separated from the binary + # parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace + # activity coefficients are included with the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am(SO4)+ Na+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 2, 4 + # data description: analogue value from: Cm(SO4)<+>; theta(cc´) and psi(cc´a) cannot be separated from the binary + # parameters beta(0) and C(phi) and are therefore set equal to 0. i.e. their effects on the trace + # activity coefficients are included with the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Am+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 K+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: analogue value from: Nd<3+> and Na<+> + # psi value reference: ALT/BRE2004 + # Editor: Marquardt + +Am+3 Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> and Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Am+3 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl2+ Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl2+ Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from CmCl<2+> interaction with Ca<2+> (Cm(III) data from KOE/FAN1997) + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl2+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from CmCl<2+> (Cm(III) data from KOE/FAN1997) + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from CmCl<2+> interaction with Ca<2+> (Cm(III) data from KOE/FAN1997) + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +AmCl+2 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from CmCl<2+> (Cm(III) data from KOE/FAN1997) + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +CO3-2 Cl- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +CO3-2 Cl- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +CO3-2 HCO3- H+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +CO3-2 HCO3- K+ 0.012 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +CO3-2 HCO3- Mg(OH)+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +CO3-2 HCO3- Na+ 0.002 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +CO3-2 SiO2(OH)2-2 K+ -0.009 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +CO3-2 SiO2(OH)2-2 Na+ -0.005 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Ca2(Am(OH)4)+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Cm(OH)4)+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca2(Nd(OH)4)+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca2[Cm(OH)4]<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Am(OH)6)+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Cm(OH)6)+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca3(Nd(OH)6)+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca3[Cm(OH)6]<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca+2 Cl- HSO4- -0.0054670768459424 0 -40.770364736304 0.24044838306573 -0.00017294791989897 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 175.9718762403; c = -40.770364736304; d = 0.24044838306573; e = -0.00017294791989897; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Ca+2 Cl- OH- -0.037840579052168 98.197927897047 0 0.0015196827300499 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 98.197927897047; b = -0.82029144903482; c = 0; d = 0.0015196827300499; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Ca+2 Cl- SO4-2 -0.017920500330748 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.017920500330748; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Ca+2 H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 H+ Cl- -0.011909725759463 19.81649946479 0.01716608551326 0.00010808358001082 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 19.81649946479; b = -0.20840514246196; c = 0.01716608551326; d = 0.00010808358001082; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Ca+2 H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 H+ HSO4- 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Ca+2 H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Ca+2 H+ SO4-2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Ca+2 Mg+2 SiO2(OH)2-2 0.024 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Ca+2 SO4-2 HSO4- -0.19432695558257 -1756.3687257201 -7.2842510000601 0.0070015551265861 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -1756.3687257201; b = 45.111773528174; c = -7.2842510000601; d = 0.0070015551265861; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Ca(Am(OH)3)+2 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Cm(OH)3)+2 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Ca(Nd(OH)3)+2 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Ca[Cm(OH)3]<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cl- Al(OH)4- H+ 0.013 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Cl- Al(OH)4- Na+ -0.006 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Cl- CO3-2 K+ 0.004 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Cl- CO3-2 Na+ 0.0085 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Cl- HCO3- Mg+2 -0.096 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Cl- HCO3- Na+ -0.015 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Cl- SiO(OH)3- H+ 0.013 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Cl- SiO2(OH)2-2 Ca+2 -0.018 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Cl- SiO2(OH)2-2 Mg+2 -0.004 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Cl- SiO2(OH)2-2 Na+ 0.0014 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Cm(CO3)2- Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(CO3)3-3 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(CO3)4-5 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(CO3)+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 4, 1 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: FAN/KOE1999 + # Editor: Marquardt + +Cm(OH)2+ Ca+2 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)2+ Mg+2 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from Nd(OH)2<+> and Am(OH)2<+> interaction with Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)2+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd(OH)2<+> and Am(OH)2<+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Ca+2 Cl- 0.04 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Mg+2 Cl- 0.04 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(OH)+2 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 0, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm(SO4)2- Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)2- Na+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm(SO4)+ Na+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 4 + # data description: theta(cc´) and psi(cc´a) cannot be separated from the binary parameters beta(0) and C(phi) and are + # therefore set equal to 0. i.e. their effects on the trace activity coefficients are included with + # the binary parameters + # psi value reference: NEC/FAN1998 + # Editor: Marquardt + +Cm+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 K+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: analogue value from: Nd<3+> and Na<+> + # psi value reference: ALT/BRE2004 + # Editor: Marquardt + +Cm+3 Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> and Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cm+3 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl2+ Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl2+ Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> (Cm(III) data from KOE/FAN1997) + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl2+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # data description: Cm(III) data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from interaction with Ca<2+> (Cm(III) data from KOE/FAN1997) + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +CmCl+2 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Cs+ Ca+2 Cl- -0.01171 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ Ca+2 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 4, 1 + # psi value reference: SCH/MUN2012 + # Editor: Scharge + +Cs+ Cl- SO4-2 0.01039 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ K+ Cl- 0.0002 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ K+ SO4-2 0.00306 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ Mg+2 Cl- -0.01033 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ Mg+2 SO4-2 -0.03584 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ Na+ Cl- -0.00485 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +Cs+ Na+ SO4-2 -0.00012 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2013 + # Editor: Scharge + +H+ K+ SiO(OH)3- -0.0265 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +H+ Mg+2 SiO(OH)3- -0.178 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +H+ Na+ SiO(OH)3- -0.0129 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +HCO3- CO3-2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +HCO3- CO3-2 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +HCO3- Cl- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +HCO3- Cl- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +HCO3- SO4-2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +HCO3- SO4-2 K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +HCO3- SiO2(OH)2-2 Mg+2 -0.161 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +HCO3- SiO2(OH)2-2 Na+ -0.005 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +K+ Ca+2 Cl- -0.04318845586513 -27.076725039389 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -27.076725039389; b = 0.047627324914306; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ Ca+2 SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +K+ Cl- H2PO4- -0.01199 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +K+ Cl- HPO4-2 -0.00736 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +K+ Cl- OH- -0.0032270178141549 -1.7041006193998 0 2.0219382524505E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -1.7041006193998; b = -0.0035398452300198; c = 0; d = 2.0219382524505E-5; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ Cl- PO4-3 -0.01632 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +K+ Cl- SO4-2 -6.4651484166234E-10 -206.37961777617 0 -0.0019995439509291 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -206.37961777617; b = 1.2883646581274; c = 0; d = -0.0019995439509291; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ H+ Al(OH)4- -0.0265 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +K+ H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +K+ H+ Cl- -0.013194296392262 43.641634505983 0.11186779758254 2.1245520115461E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 43.641634505983; b = -0.80328100366829; c = 0.11186779758254; d = 2.1245520115461E-5; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +K+ H+ HSO4- -0.021169075379349 0 8.9118197895243 -0.052680816405075 3.8989631006074E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -38.556260568886; c = 8.9118197895243; d = -0.052680816405075; e = 3.8989631006074E-5; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +K+ H+ SO4-2 -0.0058488136949966 -40.466204101269 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -40.466204101269; b = 0.1298754999098; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ H+ SiO2(OH)2-2 0.197 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +K+ HPO4-2 H2PO4- 0.0632 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +K+ Mg+2 Cl- -0.021999734986016 332.1117055746 0 0.0053773109904384 -3.7316131192495E-6 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 332.1117055746; b = -2.4074372638162; c = 0; d = 0.0053773109904384; e = -3.7316131192495E-6; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ Mg+2 SO4-2 -0.048011889034437 5156.2969511095 35.790366227674 -0.079512841289314 2.7966251728907E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 5156.2969511095; b = -200.04065187323; c = 35.790366227674; d = -0.079512841289314; e = 2.7966251728907E-5; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +K+ Mg+2 SiO2(OH)2-2 -0.084 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +K+ PO4-3 HPO4-2 -0.02975 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +K+ SO4-2 H2PO4- -0.0365 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +K+ SO4-2 HPO4-2 0.011 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +K+ SO4-2 OH- -0.0097309897555057 -42.09030770341 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -42.09030770341; b = 0.13144059402249; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Mg(OH)+ Cl- Mg+2 0.0228383122955 0 0 -0.02038 3.37678E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 333.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 3.0974; c = 0; d = -0.02038; e = 3.37678E-5; f = 0 + # psi value reference: PAN2019 + # Editor: Freyer + +Mg+2 Ca+2 Cl- -0.011778176199068 -1.2470933044681 3.8980831378916 -0.025664432256901 2.0755538998136E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -1.2470933044681; b = -16.410481508209; c = 3.8980831378916; d = -0.025664432256901; e = 2.0755538998136E-5; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Mg+2 Ca+2 SO4-2 -0.011999857492789 -2574.0685192579 -8.0094078826147 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -2574.0685192579; b = 54.255844305731; c = -8.0094078826147; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Mg+2 Cl- SO4-2 -0.0039999506773858 -669.97194202899 0 -0.016474198701064 1.4847701425221E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -669.97194202899; b = 5.835016300439; c = 0; d = -0.016474198701064; e = 1.4847701425221E-5; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Mg+2 H+ Al(OH)4- -0.0178 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Mg+2 H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 H+ Cl- -0.0098523139895225 -1357.291354862 -11.309231470323 0.029270572012749 -1.1173505755006E-5 -33.683663900415 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -1357.291354862; b = 61.244574321968; c = -11.309231470323; d = 0.029270572012749; e = -1.1173505755006E-5; f = -33.683663900415 + # psi value reference: VOI2020 + # Editor: Freyer + +Mg+2 H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 4, 1, 1 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 H+ HSO4- -0.01779978591617 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.01779978591617; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Mg+2 H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Mg+2 H+ SO4-2 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Mg+2 Mg3(OH)4+2 Cl- 0.0669611284025 0 0 -0.01616 2.4169E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 333.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 2.7366; c = 0; d = -0.01616; e = 2.4169E-5; f = 0 + # psi value reference: PAN2019 + # Editor: Freyer + +Na+ Ca+2 Cl- -0.0010946055908976 -6187.9848457514 -57.161708609056 0.1738529135847 -8.7225483432558E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -6187.9848457514; b = 302.35739705815; c = -57.161708609056; d = 0.1738529135847; e = -8.7225483432558E-5; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ Ca+2 OH- 0.25517013134584 0 -1196.0108422476 7.5376900425161 -0.0058434783691142 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 5086.7271220654; c = -1196.0108422476; d = 7.5376900425161; e = -0.0058434783691142; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ Ca+2 SO4-2 -0.024987752573268 541.22316435143 5.6455312394011 -0.018943553671297 1.022002329665E-5 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 541.22316435143; b = -29.266691709664; c = 5.6455312394011; d = -0.018943553671297; e = 1.022002329665E-5; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ Ca+2 SiO2(OH)2-2 -0.055 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Na+ Cl- H2PO4- -0.01208 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ Cl- HPO4-2 -0.00883 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ Cl- OH- -0.0042736390951091 0 0.82841289169523 -0.0047316287918696 3.3739475013531E-6 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -3.6134228263876; c = 0.82841289169523; d = -0.0047316287918696; e = 3.3739475013531E-6; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ Cl- PO4-3 -0.00243 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ Cl- SO4-2 0.0013999831181882 -128.33005652775 0 -0.0014406956726201 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -128.33005652775; b = 0.86136451656744; c = 0; d = -0.0014406956726201; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ H+ Al(OH)4- -0.0129 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Na+ H+ CO3-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ H+ Cl- -0.0025110229452219 3.5930460352396 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 3.5930460352396; b = -0.014562158397979; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ H+ HCO3- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ H+ HSO4- -0.014632734018883 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.014632734018883; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ H+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ H+ SO4-2 0.013076549062069 2.4789883143905 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 2.4789883143905; b = 0.0047619815142221; c = 0; d = 0; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ HPO4-2 H2PO4- 0.03781 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ HSO4- SO4-2 0.0052319950057418 19.897194395333 0 0.00014045314330387 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 19.897194395333; b = -0.10337962667629; c = 0; d = 0.00014045314330387; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ K+ CO3-2 0.003 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ K+ Cl- -0.0017999783489825 0 0 2.0466063852306E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.0079019352865476; c = 0; d = 2.0466063852306E-5; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ K+ H2PO4- -0.01143 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ K+ HCO3- -0.003 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +Na+ K+ HPO4-2 0.00099 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ K+ OH- -0.003708819758295 -184.02481604426 0 -0.0016045025401407 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -184.02481604426; b = 1.0918958699862; c = 0; d = -0.0016045025401407; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ K+ SO4-2 -0.0099998797274884 0 0 0.00035397644260028 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -0.11553795608876; c = 0; d = 0.00035397644260028; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ K+ SiO2(OH)2-2 -0.01 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Na+ Mg(OH)+ Cl- 0.0781766 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0.0781766; c = 0; d = 0; e = 0; f = 0 + # psi value reference: PAN2019 + # Editor: Freyer + +Na+ Mg3(OH)4+2 Cl- 0.06614941831 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = 0.06614941831; c = 0; d = 0; e = 0; f = 0 + # psi value reference: PAN2019 + # Editor: Freyer + +Na+ Mg+2 Cl- -0.011999856476722 0 0.61887315665404 -0.0036785430669313 2.6436682037405E-6 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = 0; b = -2.676336620362; c = 0.61887315665404; d = -0.0036785430669313; e = 2.6436682037405E-6; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ Mg+2 SO4-2 -0.014999819688294 -73.684333778339 0 -0.00078038961404775 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -73.684333778339; b = 0.46481181021108; c = 0; d = -0.00078038961404775; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ Mg+2 SiO2(OH)2-2 -0.015 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Na+ PO4-3 HPO4-2 0.00207 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ SO4-2 H2PO4- -0.01414 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ SO4-2 HPO4-2 -0.01911 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 1, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Na+ SO4-2 OH- -0.011499420768239 -2.5544677443021 0 0.00014773561200313 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 393.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-function + # original coefficients from THEREDA: a = -2.5544677443021; b = -0.046979066690721; c = 0; d = 0.00014773561200313; e = 0; f = 0 + # psi value reference: VOI2020 + # Editor: Freyer + +Na+ SO4-2 PO4-3 -0.28058 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 3, 1 + # psi value reference: SCH/MUN2015 + # Editor: Scharge + +Nd(OH)2+ Ca+2 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm(OH)2<+> data + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)2+ Mg+2 Cl- 0.07 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)2+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: value from TRLFS Cm data + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- K+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Na<+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- K+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Na<+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction with Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)4- Na+ OH- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Am(OH)4<-> interaction + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Ca+2 Cl- 0.04 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Mg+2 Cl- 0.04 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> interaction with Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd(OH)+2 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Cm(OH)<2+> and Am(OH)<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 K+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # data description: analogue value from: Nd<3+> and Na<+> + # psi value reference: ALT/BRE2004 + # Editor: Marquardt + +Nd+3 Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: Nd<3+> and Ca<2+> + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +Nd+3 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 3 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl2+ Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl2+ Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+> and Ca<2+>. Cm(III) data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl2+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl2<+>. Cm(III)-data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Ca+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+> interaction with Ca<2+>. Cm(III) data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +NdCl+2 Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 1 + # data description: analogue value from: CmCl<2+>. Cm(III)-data from KOE/FAN1997 + # psi value reference: NEC/ALT2009 + # Editor: Marquardt + +NpO2(CO3)2-3 Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 CO3-2 Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 3, 5 + # data description: Analogy to K<+> + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)3-5 Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2(CO3)- Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Cl- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Cl- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2(OH)2- Cl- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2+ K+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2+ Mg+2 Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 2, 4, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +NpO2+ Na+ Cl- 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 4, 2 + # psi value reference: NEC1997 + # Editor: Marquardt + +OH- CO3-2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- CO3-2 K+ -0.01 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- CO3-2 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- CO3-2 Na+ -0.017 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- Cl- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- HCO3- Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- HCO3- K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- HCO3- Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- HCO3- Na+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- SO4-2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- SO4-2 Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +OH- SiO2(OH)2-2 K+ -0.05 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +OH- SiO2(OH)2-2 Na+ -0.009 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SO4-2 Al(OH)4- K+ -0.0677 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SO4-2 Al(OH)4- Mg+2 -0.0425 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SO4-2 Al(OH)4- Na+ -0.0094 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SO4-2 CO3-2 K+ -0.009 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +SO4-2 CO3-2 Na+ -0.005 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +SO4-2 HCO3- Mg+2 -0.161 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +SO4-2 HCO3- Na+ -0.005 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: HAR/MOL1984 + # Editor: Freyer + +SO4-2 SiO(OH)3- K+ -0.0677 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SO4-2 SiO(OH)3- Mg+2 -0.0425 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SO4-2 SiO(OH)3- Na+ -0.0094 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SeO3-2 Cl- K+ 0.00254 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00254; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: HAG/MOO2012 + # Editor: Bok + +SeO3-2 Cl- Na+ 0 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: HAG/MOO2012 + # Editor: Bok + +SeO3-2 Na+ K+ 0.00085 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00085; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: HAG/MOO2012 + # Editor: Bok + +SeO3-2 SO4-2 K+ -0.10277 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.10277; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: HAG/MOO2012 + # Editor: Bok + +SeO3-2 SO4-2 Na+ -0.01978 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.01978; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: HAG/MOO2012 + # Editor: Bok + +SeO4-2 Cl- Ca+2 0.152 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.152; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Cl- K+ 0 0 0 9.54329E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 9.54329E-5; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Cl- Mg+2 0.00939 0 0 -0.000204945 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00939; b = 0; c = 0; d = -0.000204945; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Cl- Na+ 0 0 0 5.72674E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0; b = 0; c = 0; d = 5.72674E-5; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 K+ Mg+2 -0.04568 0 0 0.000521087 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.04568; b = 0; c = 0; d = 0.000521087; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ Ca+2 -0.0489 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.0489; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ K+ 0.01949 0 0 -0.000326817 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.01949; b = 0; c = 0; d = -0.000326817; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 Na+ Mg+2 -0.01557 0 0 -3.67813E-5 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.01557; b = 0; c = 0; d = -3.67813E-5; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 SO4-2 K+ 0.00728 0 0 0.0021818 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.00728; b = 0; c = 0; d = 0.0021818; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 SO4-2 Mg+2 0.0605 0 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 298.15 - 298.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.0605; b = 0; c = 0; d = 0; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SeO4-2 SO4-2 Na+ 0.02598 0 0 0.000275496 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 373.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # data description: All ternary interaction coefficients for the systems Na,K,Mg - Cl,SO4,SeO4 - H2O were derived from + # constructed isoactivity lines. + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.02598; b = 0; c = 0; d = 0.000275496; e = 0; f = 0 + # psi value reference: BIS/HAG2016 + # Editor: Bok + +SiO(OH)3- SiO2(OH)2-2 K+ -0.0677 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- SiO2(OH)2-2 Mg+2 -0.0425 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SiO(OH)3- SiO2(OH)2-2 Na+ -0.0094 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Al(OH)4- K+ -0.0677 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Al(OH)4- Mg+2 -0.0425 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +SiO2(OH)2-2 Al(OH)4- Na+ -0.0094 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 2, 4 + # psi value reference: REA1990 + # Editor: Thoenen + +Sr+2 Ca+2 Cl- -0.081237 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: SCH2016 + # Editor: Scharge + +Sr+2 K+ Cl- -0.02144 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: SCH2016 + # Editor: Scharge + +Sr+2 Mg+2 Cl- -0.0031398 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 2, 4 + # psi value reference: SCH2016 + # Editor: Scharge + +Sr+2 Na+ Cl- -0.014575 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: SCH2016 + # Editor: Scharge + +Sr+2 Na+ SO4-2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 3, 3, 4 + # data description: The coefficient psi(Na-Sr-SO4) is set to zero. + # psi value reference: SCH2016 + # Editor: Scharge + +TcO4- Cl- Ca+2 -0.033 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Cl- K+ -0.011 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Cl- Mg+2 -0.0115 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Cl- Na+ -0.0085 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- K+ Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- K+ Mg+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Mg+2 Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ Ca+2 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ K+ 0 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +TcO4- Na+ Mg+2 -0.02 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: NEC/KOE1998 + # Editor: Gaona + +Th(CO3)5-6 Cl- Na+ 0.3 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: MAR/GAO2014 + # Editor: Marquardt + +Th+4 H+ Cl- 0.08 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: MAR/GAO2014 + # Editor: Marquardt + +Th+4 Na+ Cl- 0.21 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 3 + # psi value reference: MAR/GAO2014 + # Editor: Marquardt + +UO2+2 Mg+2 Cl- -0.072 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: YAL/CEV2019 + # Editor: Richter + +UO2+2 Na+ Cl- -0.01 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: YAL/CEV2019 + # Editor: Richter + + + +############### all zeta values ############################################# +-ZETA +O2 Ca+2 Cl- -0.01997 -28.51 0 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.01997; b = -28.51; c = 0; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 H+ HSO4- -0.003021 -4656 -15.33 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 288.15 - 310.2 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.003021; b = -4656; c = -15.33; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 K+ CO3-2 -0.1535 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 K+ Cl- -0.02287 957.6 3.131 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.02287; b = 957.6; c = 3.131; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 K+ HPO4-2 -0.1501 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 K+ SO4-2 -0.1575 0 -2.94 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.1575; b = 0; c = -2.94; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 Mg+2 Cl- -0.01016 -1198 -4.114 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.01016; b = -1198; c = -4.114; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 Mg+2 SO4-2 -0.06875 -6975 -25.51 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.06875; b = -6975; c = -25.51; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 Na+ CO3-2 -0.06305 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 Na+ Cl- -0.01032 -569.9 -1.993 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 273.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = -0.01032; b = -569.9; c = -1.993; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 Na+ PO4-3 -0.08188 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 Na+ SO4-2 0.01468 -8177 -29.17 0 0 0 + # datatype: IPT, si unit: - + # temperature range min - max: 278.15 - 318.15 K + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # original temperature function in THEREDA: Pitzer-PHREEQC + # original coefficients from THEREDA: a = 0.01468; b = -8177; c = -29.17; d = 0; e = 0; f = 0 + # psi value reference: BOK/MOO2016 + # Editor: Bok + + + +############### all eta values ############################################# +-ETA +O2 Cl- SO4-2 -0.2072 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +O2 Na+ Mg+2 -0.01709 + # datatype: IP298, si unit: - + # calculation mode: Entered + # evaluation data quality, ip class, data source: 1, 1, 4 + # psi value reference: BOK/MOO2016 + # Editor: Bok + +############################################################# +# Template for solid ideal and non-ideal solutions, to be used for scripts with PHREEQC +############################################################# +# SOLID_SOLUTIONS 12 +# CNASH_ss # ideal +# -comp (CaO)1(SiO2)1.5(Na2O)0.3125:1.1875H2O_ss5(gel) 0 0 +# -comp (CaO)1(SiO2)1.5:2.5H2O_ss5(gel) 0 0 +# -comp (CaO)1(SiO2)1.1875(Al2O3)0.15625:1.65625H2O_ss5(gel) 0 0 +# -comp CaSi1.1875Al0.3125Na0.6875O4.1875:1.3125H2O_ss5(gel) 0 0 +# -comp (CaO)1.25(SiO2)1(Al2O3)0.125:1.625H2O_ss5(gel) 0 0 +# -comp (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25:1.375H2O_ss5(gel) 0 0 +# -comp (CaO)1.5(SiO2)1:2.5H2O_ss5(gel) 0 0 +# -comp (CaO)1.25(SiO2)1.25:2.5H2O_ss5(gel) 0 0 +# CSH-1-extended_ss # ideal +# -comp (KOH)0.5Si0.2O0.4:0.2H2O_ss1(gel) 0 0 +# -comp (NaOH)0.5Si0.2O0.4:0.2H2O_ss1(gel) 0 0 +# -comp SiO2:1H2O_ss1(gel) 0 0 +# -comp (Ca(OH)2)0.8333SiO2:1H2O_ss1(gel) 0 0 +# CSH-2-extended_ss # ideal +# -comp (Ca(OH)2)1.00002Si0.6O1.2:0.6H2O_ss2(gel) 0 0 +# -comp (KOH)0.5Si0.2O0.4:0.2H2O_ss2(gel) 0 0 +# -comp (NaOH)0.5Si0.2O0.4:0.2H2O_ss2(gel) 0 0 +# -comp (Ca(OH)2)0.8333SiO2:1H2O_ss2(gel) 0 0 +# CSH-II_ss # ideal +# -comp SiO2(CaO)1.666667:2.1H2O_ss(gel) 0 0 +# -comp SiO2(CaO)0.833333:1.333333H2O_ss(gel) 0 0 +# CSH-quat_KSH_NaSH_ss # ideal +# -comp (CaO)1.5(SiO2)0.6667:2.5H2O_ss3(gel) 0 0 +# -comp (CaO)0.6667(SiO2):1.5H2O_ss3(gel) 0 0 +# -comp (CaO)0.833375(SiO2)0.6667:1.833425H2O_ss3(gel) 0 0 +# -comp (CaO)1.3333(SiO2):2.1667H2O_ss3(gel) 0 0 +# -comp (KOH)0.5Si0.2O0.4:0.2H2O_ss3(gel) 0 0 +# -comp (NaOH)0.5Si0.2O0.4:0.2H2O_ss3(gel) 0 0 +# CSH3T_ss # ideal +# -comp (CaO)1.5(SiO2)1:2.5H2O_ss4(gel) 0 0 +# -comp (CaO)1.25(SiO2)1.25:2.5H2O_ss4(gel) 0 0 +# -comp (CaO)1(SiO2)1.5:2.5H2O_ss4(gel) 0 0 +# Ettringite-30-32H2O_ss # ideal +# -comp Ca6Al2(SO4)3(OH)12:24H2O_ss(cr) 0 0 +# -comp Ca6Al2(SO4)3(OH)12:26H2O_ss(cr) 0 0 +# M-S-H_ss # ideal +# -comp Mg1.5SiO3.5:2.5H2O(cr) 0 0 +# -comp Mg1.5Si2O5.5:2.5H2O(cr) 0 0 +# MgAl-OH-LDH_ss # ideal +# -comp Mg4Al2(OH)14:3H2O_ss(cr) 0 0 +# -comp Mg8Al2(OH)22:3H2O_ss(cr) 0 0 +# -comp Mg6Al2(OH)18:3H2O_ss(cr) 0 0 +# SO4-CO3-AFt_ss # non-ideal +# -comp1 Ca1.999998Al0.666668CO3(OH)4:8.666667H2O_ss(cr) 0 0 +# -comp2 Ca1.999998Al0.666668SO4(OH)4:8.666667H2O_ss(cr) 0 0 +# -Gugg_nondim 1.67 0.946 +# SO4-OH-AFm_ss # non-ideal +# -comp1 Ca4Al2(SO4)(OH)12:6H2O_ss(cr) 0 0 +# -comp2 Ca4Al2(OH)14:6H2O_ss(cr) 0 0 +# -Gugg_nondim 0.188 2.49 +# Straetlingite-7-8H2O_ss # ideal +# -comp Ca2Al2SiO7:8H2O_ss(cr) 0 0 +# -comp Ca2Al2SiO7:7H2O_ss(cr) 0 0 +############### References ############################################# +# NotApplicable +# Type: Journal +# Language: English + +# DYR/IVA1969 +# Type: Journal +# Language: English +# Title: Solubility curves of calcium , strontium, and lead sulfates +# Author: Dyrssen, D., Ivanova, E. K., Oren, K. +# Pubname: Moscow University Bulletin +# Year: 1969 +# Volume: 24 +# Page: 32-35 + +# OET/RAN1976 +# Type: Book +# Language: English +# Title: The Chemical Thermodynamics of Actinide Elements and Compounds Part 1. The Actinide Elements +# Author: Ackermann, R. J., Oetting, F. L., Rand, M. H. +# Year: 1976 +# Publisher: IAEA, International Atomic Energy Agency +# Location: Vienna + +# FUG/OET1976 +# Type: Book +# Language: English +# Title: The Chemical Thermodynamics of Actinide Elements and Compounds Part 2: The Actinide Aqueous Ions +# Author: Fuger, J., Oetting, F. L. +# Year: 1976 +# Publisher: IAEA, International Atomic Energy Agency +# ISBN_ISSN: 978-9201491763 +# Location: Vienna + +# WAG/EVA1982 +# Type: Book +# Language: English +# Title: The NBS tables of chemical thermodynamic properties: Selected values for inorganic and C1 and C2 organic substances in SI units +# Author: Bailey, S. M., Churney, K. L., Evans, W. H., Halow, I., Nuttall, R. L., Parker, V. B., Schumm, R. H., Wagman, D. D. +# Year: 1982 +# Volume: 11. Suppl. 2 +# Page: 1-392 +# Publisher: American Chemical Society +# ISBN_ISSN: ISBN-10: 0883184176 / ISBN-13: 9780883184172 + +# KON/FAN1997 +# Type: Journal +# Language: English +# Title: Thermodynamics of Trivalent Actinides in Concentrated Electrolyte Solutions: Modelling of the Chloride Complexation of Cm(III) +# Author: Fanghaenel, T., Kim, J. I., Koennecke, T. +# Pubname: Radiochimica Acta +# Year: 1997 +# Volume: 76 +# Page: 131-135 + +# NEC1997 +# Type: Report +# Language: German +# Title: Kenntnisstand zur aquatischen Chemie und Thermodynamik von pentavalenten Actiniden +# Author: Neck, V. +# Year: 1997 + +# PAU/KHR1968 +# Type: Journal +# Language: English +# Title: Thermodynamic functions of caesium sulphate at low temperatures +# Author: Khriplovich, L. M., Korotkikh, A. M., Paukov, I. E. +# Pubname: Russian Journal of Physical Chemistry +# Year: 1968 +# Volume: 42(5) +# Page: 661-662 + +# OLI/NOL2005 +# Type: Book +# Language: English +# Title: Chemical Thermodynamics of Selenium, Volume 7 +# Author: Nolaeng, B., Oehman, L.-O., Olin, A., Osadchii, E. G., Rosen, E. +# Editors: Mompean, F. J.; Perrone, J.; Illemassene, M. +# Year: 2005 +# Volume: 7 +# Page: 894 +# Publisher: Elsevier Science +# ISBN_ISSN: ISBN-13: 978-0-444-51403-5, ISBN-10: 0-444-51403-1 + +# FUG/SPI1972 +# Type: Journal +# Language: English +# Title: A New Determination of the Heat of Solution of Americium Metal and the Heat of Formation of Various Americium Ions and Compounds +# Author: Fuger, J., Muller, W., Spirlet, J. C. +# Pubname: Inorganic Nuclear Chemistry Letters +# Year: 1972 +# Volume: 8 +# Page: 709-723 +# Publisher: Pergamon Press. + +# RAN/FUG2008 +# Type: Book +# Language: English +# Title: Chemical Thermodynamics Vol. 11, Chemical Thermodynamics of Thorium +# Author: Fuger, J., Grenthe, I., Neck, V., Rai, D., Rand, M. H. +# Year: 2008 +# Volume: 11 +# Page: 942 +# Publisher: OECD Nuclear Energy Agency +# ISBN_ISSN: ISBN-10: 926405667XISBN-13: 978-9264056671 +# Puburl: https://www.oecd-nea.org/science/pubs/2007/6254-DB-chemical-thermodyn-11.pdf +# Location: Paris + +# COX/WAG1989 +# Type: Book +# Language: English +# Title: CODATA Key Values for Thermodynamics +# Author: Cox, J. D., Medvedev, V. A., Wagman, D. D. +# Year: 1989 +# Page: 1 - 271 +# Publisher: Hemisphere Publ. Corp. +# ISBN_ISSN: 0891167587 9780891167587 +# Location: New York + +# MAT/GLA2015 +# Type: Journal +# Language: English +# Title: Thermal stability of thaumasite +# Author: Glasser, F. P., Matschei, T. +# Pubname: Materials and Structures +# Year: 2015 +# Volume: 48 +# Page: 2277–2289 +# Doi: 10.1617/s11527-014-0309-4 +# Puburl: http://link.springer.com/article/10.1617/s11527-014-0309-4 + +# RAR/RAN1999 +# Type: Book +# Language: English +# Title: Chemical Thermodynamics Vol. 3 Chemical Thermodynamics of Technetium +# Author: Anderegg, G., Rand, M. H., Rard, J. A., Wanner, H. +# Year: 1999 +# Volume: 3 +# Page: 568 +# Publisher: Elsevier Science Publ. +# ISBN_ISSN: ISBN-10: 0444503781ISBN-13: 978-0444503787 +# Puburl: http://www.oecd-nea.org/dbtdb/pubs/vol3-technetium.pdf +# Edition: 1 +# Location: North-Holland, Amsterdam + +# GOR/FEI2008 +# Type: Journal +# Language: English +# Title: Solubility measurements of the uranyl oxide hydrate phases metaschoepite, compreignacite, Na-compreignacite, becquerelite, and clarkeite +# Author: Burns, P. C., Converse, J., Fein, J. B., Gorman-Lewis, D., Szymanowski, J. E. S. +# Pubname: Journal of Chemical Thermodynamics +# Year: 2008 +# Volume: 40 +# Page: 980-990 +# Doi: 10.1016/j.jct.2008.02.006 +# Puburl: hhttp://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6 + +# YOU/BAT1981 +# Type: Book +# Language: English +# Title: IUPAC Solubility Data Series: Hydrogen and Deuterium +# Author: Battino, R, Clever, H. L., Wiesenburg, D A, Young, C. L. +# Editors: Young, C. L. +# Year: 1981 +# Volume: 5/6 +# Page: 646 +# Publisher: Pergamon Press +# ISBN_ISSN: 80239277 +# Puburl: http://srdata.nist.gov/solubility/IUPAC/SDS-5-6/SDS-5-6.pdf +# Location: Oxford + +# SCH/MUN2013 +# Type: Journal +# Language: English +# Title: Addition to "Activity Coefficients of Fission Products in Highly Salinary Solutions of Na+, K+, Mg2+, Ca2+, Cl–, and SO42–: Cs+" +# Author: Moog, H. C., Munoz, A. G., Scharge, T. +# Pubname: Journal of Chemical and Engineering Data +# Year: 2013 +# Volume: 58 +# Page: 187-188 +# Doi: 10.1021/je301289a + +# PIT/MAY1973 +# Type: Journal +# Language: English +# Title: Thermodynamics of electrolytes: II: Activity and osmotic coefficients for strong electrolytes with one or both ions univalent +# Author: Mayorga, G., Pitzer, K. S. +# Pubname: Journal of Physical Chemistry +# Year: 1973 +# Volume: 77 +# Page: 2300-2308 +# Citedinid: PIT1991 +# Doi: 10.1021/j100638a009 +# Puburl: http://pubs.acs.org/doi/pdf/10.1021/j100638a009 + +# KUB/HEL2006 +# Type: Journal +# Language: English +# Title: Thermodynamics of uranyl minerals: Enthalpy of formation of uranyl oxide hydrates +# Author: Burns, P. C., Helean, K., Kubatko, K. A., Navrotsky, A. +# Pubname: American Mineralogist +# Year: 2006 +# Volume: 91 +# Page: 658-666 +# Doi: 10.2138/am.2006.1856 +# Puburl: http://ammin.geoscienceworld.org/cgi/content/abstract/91/4/658 + +# PAS/CZE1997 +# Type: Journal +# Language: English +# Title: Solid-liquid phase equilibria of Pu(VI) and U(VI) in aqueous carbonate systems. Determination of stability constants +# Author: Czerwinski, K. R., Fanghaenel, T., Kim, J. I., Pashalidis, I. +# Pubname: Radiochimica Acta +# Year: 1997 +# Volume: 76 +# Page: 55-62 +# Publisher: Oldenbourg Wissenschaftsverlag +# Location: Munich + +# LEM/FUG2001 +# Type: Book +# Language: English +# Title: Chemical Thermodynamics Vol. 4. Chemical Thermodynamics of Neptunium and Plutonium +# Author: Fuger, J., Lemire, R. J., Nitsche, H., Potter, P., Rand, M. H., Rydberg, J., Spahiu, K., Sullivan, J. C., Ullman, W. J., Vitorge, P., Wanner, H. +# Year: 2001 +# Volume: 4 +# Page: 872 +# Publisher: Elsevier Science Publ. +# ISBN_ISSN: 978-0444503794 +# Location: North-Holland, Amsterdam + +# MUT1965 +# Type: Journal +# Language: English +# Title: Thermochemical stability of ningyoite +# Author: Muto, T. +# Pubname: Mineralogical Magazine +# Year: 1965 +# Volume: 4 +# Page: 245-274 + +# MUT/HIR1968 +# Type: Report +# Language: English +# Title: Some aspects of fixation of uranium from natural waters +# Author: Hirono, S., Kurata, H., Muto, T. +# Year: 1968 +# Page: 30p. +# Publisher: Japan Atomic Energy Research Institute + +# NEC/ALT2003a +# Type: Contribution to Proceeding +# Language: English +# Title: Solubility of U(VI) in NaCl and MgCl2 solution +# Author: Altmaier, M., Fanghaenel, T., Metz, V., Mueller, R., Neck, V., Schlieker, M. +# Year: 2003 +# Page: 47 +# Location: Gyeongju, Korea + +# SHV/MAZ2011 +# Type: Journal +# Language: English +# Title: Thermodynamic characterization of boltwoodite and uranophane: Enthalpy of formation and aqueous solubility +# Author: Burns, P. C., Fein, J. B., Gorman-Lewis, D., Mazeina, L., Navrotsky, A., Shvareva, T. Y., Szymanowski, J. E. S. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 2011 +# Volume: 18 +# Page: 5269-5282 +# Doi: 10.1016/j.gca.2011.06.041 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0016703711003796 + +# GUI/FAN2003 +# Type: Book +# Language: English +# Title: UPDATE ON THE CHEMICAL THERMODYNAMICS OF URANIUM. NEPTUNIUM. PLUTONIUM. AMERICIUM AND TECHNETIUM +# Author: Ben-Said, K., Domenech-Orti, C., Fanghaenel, T., Fuger, J., Grenthe, I., Guillaumont, R., Illemassene, M., Mompean, F. J., Neck, V., Palmer, D. A., Rand, M. H. +# Year: 2003 +# Publisher: NUCLEAR ENERGY AGENCY ORGANISATION FOR ECONOMIC CO-OPERATION AND DEVELOPMENT +# ISBN_ISSN: 978-0444514011 +# Puburl: http://www.oecd-nea.org/dbtdb/pubs/vol5-update-combo.pdf +# Location: Issy-les-Moulineaux (France) + +# SIL/BID1995 +# Type: Book +# Language: English +# Title: Chemical Thermodynamics Vol. 2. Chemical Thermodynamics of Americium +# Author: Bidoglio, G., Puigdomenech, I., Rand, M. H., Robouch, P. B., Silva, R. J., Wanner, H. +# Year: 1995 +# Page: 374 +# Publisher: Elsevier Science Publ. +# ISBN_ISSN: ISBN-10: 044482281XISBN-13: 978-0444822819 +# Location: North-Holland. Amsterdam + +# NOV/MAH1997 +# Type: Journal +# Language: English +# Title: Measurement and Thermodynamic Modeling of Np(V) Solubility in Aqueous K2CO3 Solutions to High Concentrations +# Author: AlMahamid, I., Becraft, K. A., Carpenter, S. A., Hakem, N., Novak, C. F., Prussin, T. +# Pubname: Journal of Solution Chemistry +# Year: 1997 +# Volume: 26(7) +# Page: 681-697 +# Publisher: Springer +# Doi: 10.1007/BF02767621 +# Puburl: http://www.springerlink.com/content/t272827484215j11/ + +# VOI/SUK2011 +# Type: Report +# Language: English +# Title: Thermodynamic standard functions for pure water +# Author: Sukhanov, D., Voigt, W. +# Year: 2011 + +# SCH2017 +# Type: THEREDA-Report +# Language: English +# Title: Thermodynamic database for phosphate, THEREDA Technical Paper Edition: 1.0 +# Author: Scharge, T. +# Year: 2017 + +# SCH/MUN2015 +# Type: Journal +# Language: English +# Title: Thermodynamic modeling of high salinary phosphate solutions. II. Ternary and higher systems +# Author: Moog, H. C., Munoz, A. G., Scharge, T. +# Pubname: Journal of Chemical Thermodynamics +# Year: 2015 +# Volume: 80 +# Page: 172-183 +# Doi: 10.1016/j.jct.2013.12.017 + +# WIE2006 +# Type: Journal +# Language: English +# Title: Atomic weights of the elements 2005 (IUPAC Technical Report) +# Author: Wieser, M. E. +# Pubname: Pure and Applied Chemistry +# Year: 2006 +# Volume: 78(11) +# Page: 2051-2066 +# Publisher: IUPAC +# Doi: 10.1351/pac200678112051 +# Puburl: http://iupac.org/publications/pac/78/11/2051/ + +# ALT/BRE2004 +# Type: Report +# Language: German +# Title: Sichtung. Zusammenstellung und Bewertung von Daten zur geochemischen Modellierung +# Author: Altmaier, M., Bosbach, D., Brendler, V., Kienzler, B., Marquardt, C., Neck, V., Richter, A. +# Year: 2004 +# Publisher: Institut für Nukleare Entsorgung + +# RAI/HES1999 +# Type: Journal +# Language: English +# Title: A Thermodynamic Model for the Solubility of NpO2(am) in the Aqueous K+-HCO3--CO32--OH--H2O System; +# Author: Felmy, A. R., Hess, N. J., Moore, D. A., Rai, D., Yui, M. +# Pubname: Radiochimica Acta +# Year: 1999 +# Volume: 84 +# Page: 159-169 +# Publisher: Oldenbourg Wissenschaftsverlag +# Doi: 10.1524/ract.1999.84.3.159 +# Puburl: https://doi.org/10.1524/ract.1999.84.3.159 +# Location: Munich + +# WAL/WAL2006 +# Type: Contribution to Proceeding +# Language: English +# Title: Speciation and solubility modeling of actinides in the waste isolation pilot plant +# Author: Brush, L.H., Wall, D.E., Wall, N.A. +# Year: 2006 +# Volume: 933 +# Page: 313 +# Publisher: American Chemical Society +# ISBN_ISSN: 0097-6156 +# Chapter: 20 + +# ROY/VOG1992 +# Type: Journal +# Language: English +# Title: Activity coefficients in electrolyte mixtures: HCl + ThCl4 + H2O for 5-55°C +# Author: Davis, W. B., Felmy, A. R., Good, C. E., Johnson, D. A., Pitzer, K. S., Roy, L. N., Roy, R. N., Vogel, K. M. +# Pubname: Journal of Physical Chemistry +# Year: 1992 +# Volume: 96 +# Page: 11065 +# Doi: 10.1021/j100205a081 +# Puburl: http://pubs.acs.org/doi/abs/10.1021/j100205a081 + +# NEC/FAN1998 +# Type: Report +# Language: German +# Title: Aquatische Chemie und thermodynamische Modellierung von trivalenten Actiniden +# Author: Fanghaenel, T., Kim, J. I., Neck, V. +# Year: 1998 +# Publisher: Forschungszentrum Karlsruhe +# Location: Karlsruhe + +# HUM/BER2002 +# Type: Book +# Language: English +# Title: Nagra/PSI Chemical Thermodynamic Data Base 01/01 +# Author: Berner, U., Curti, E., Hummel, W., Pearson, F. J., Thoenen, T. +# Year: 2002 +# Publisher: Universal Publishers +# Location: Florida, USA + +# NEC/KOE1998 +# Type: Journal +# Language: English +# Title: Pitzer Parameters for the Pertechnetate Ion in the System Na+/K+/Mg2+/Ca2+/Cl-/SO2-/TcO-4/H2O at 25°C +# Author: Fanghaenel, T., Kim, J. I., Koennecke, T., Neck, V. +# Pubname: Journal of Solution Chemistry +# Year: 1998 +# Volume: 27 +# Page: 107-120 + +# SCH2016 +# Type: THEREDA-Report +# Language: English +# Title: Thermodynamic model for the systems Sr – Na, K, Mg, Ca – Cl, SO4 –H2O at 298.15 K +# Author: Scharge, T. +# Year: 2016 + +# WAT/STA1967 +# Type: Journal +# Language: English +# Title: Thermodynamic investigation of diorder in the hydrates of disodium hydrogen phosphate +# Author: Staveley, L. A. K., Waterfield, C. G. +# Pubname: Transactions of the Faraday Society +# Year: 1967 +# Volume: 63 +# Page: 2349-2356 +# Doi: 10.1039/TF9676302349 + +# SCH/MUN2012 +# Type: Journal +# Language: English +# Title: Activity Coefficients of Fission Products in Highly Salinary Solutions of Na+, K+, Mg2+, Ca2+, Cl–, and SO42–: Cs+ +# Author: Moog, H. C., Munoz, A. G., Scharge, T. +# Pubname: Journal of Chemical and Engineering Data +# Year: 2012 +# Volume: 57 +# Page: 1637-1647 +# Doi: 10.1021/je200970v + +# STE/HOO1944 +# Type: Journal +# Language: English +# Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anormaly at the curie temperature +# Author: Hooley, J. G., Stephenson, C. C. +# Pubname: Journal of the American Chemical Society +# Year: 1944 +# Volume: 66 +# Page: 1397-1401 +# Doi: 10.1021/ja01236a054 +# Puburl: https://pubs.acs.org/doi/abs/10.1021/ja01236a054 + +# DEV/VAN2012a +# Type: Report +# Language: English +# Title: IUPAC-NIST Solubility Data Series. 95. Alkaline Earth Carbonates in Aqueous Systems. Part 2. Ca +# Author: DeVisscher, A., Vanderdeelen, J. +# Pubname: Journal of Physical and Chemical Reference Data +# Year: 2012 +# Volume: 41(2) +# Page: 1-137 +# Publisher: IUPAC +# Doi: 10.1063/1.4704138 + +# HAG/MOO2012 +# Type: Report +# Language: German +# Title: Rückhaltung und thermodynamische Modellierung von Iod und Selen in hochsalinaren Lösungen +# Author: Erich, A., Hagemann, S., Herbert, H.-J., Moog, H. C. +# Year: 2012 +# Page: 176 +# Publisher: Gesellschaft für Anlagen- und Reaktorsicherheit (GRS) mbH +# ISBN_ISSN: 978-3-939355-20-5 + +# BOK2020 +# Type: THEREDA-Report +# Language: English +# Title: Thermodynamic model for the systems Se(+VI,+IV) – Na, K, Mg, Ca – Cl, SO4, CO3 – H2O at T = 0–100 °C +# Author: Bok, F. +# Year: 2020 +# Page: 50 + +# FAN/KOE1999 +# Type: Journal +# Language: English +# Title: Thermodynamics of Cm(III) in concentrated salt solutions: Carbonate complexation in NaCl solution at 25 degrees C +# Author: Fanghaenel, T., Kim, J. I., Koennecke, T., Neck, V., Paviet-Hartmann, P., Weger, H. +# Pubname: Journal of Solution Chemistry +# Year: 1999 +# Volume: 28(4) +# Page: 447-462 +# Publisher: Springer +# Doi: 10.1023/A:1022664013648 +# Puburl: http://www.springerlink.com/content/l53x021103777494/ + +# JAC2009 +# Type: Report +# Language: English +# Title: Benchmarking of the cement model and detrimental chemical reactions including temperature dependent parameters +# Author: Jacques, D. +# Year: 2009 +# Page: 121 +# Publisher: ONDRAF/NIRAS +# Puburl: NIROND-TR 2008-30E +# Location: Brussels (B) + +# RAB/ALT2008 +# Type: Journal +# Language: English +# Title: A TRLFS study of Cm(III) hydroxide complexes in alkaline CaCl2 solutions +# Author: Altmaier, M., Fanghaenel, T., Neck, V., Rabung, T. +# Pubname: Radiochimica Acta +# Year: 2008 +# Volume: 96 +# Page: 551-559 +# Publisher: Oldenbourg Wissenschaftsverlag +# Doi: 10.1524/ract.2008.1536 +# Puburl: http://www.degruyter.com/view/j/ract.2008.96.issue-9-11/ract.2008.1536/ract.2008.1536.xml +# Location: Munich + +# TAY/GAR1963 +# Type: Report +# Language: English +# Title: Thermodynamic properties of cesium chloride and cesium iodide from 0 to 300 K +# Author: Gardner, T. E., Smith, D. F., Taylor Jr., A. R. +# Year: 1963 +# Doi: 10.2172/4719514 +# Puburl: https://www.osti.gov/biblio/4719514 +# Location: Washington, DC + +# BEN/PAL2001 +# Type: Journal +# Language: English +# Title: Aqueous high-temperature solubility studies. II. The solubility of boehmite at 0.03 m ionic strength as a function of temperature and pH as determined by in situ measurements +# Author: Benezeth, P., Palmer, D. A., Wesolowski, D. J. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 2001 +# Volume: 65 +# Page: 2097-2111 +# Doi: 10.1016/S0016-7037(01)00585-3 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0016703701005853 + +# GLU/MED1981a +# Type: Book +# Language: Russian +# Title: Termičeskie konstanty veščestv. Bypusk X. Čast vtoraja. Tablicy prinjatych značenij K, Rb, Cs, Fr +# Author: Glusko, V. N., Medvedev, V. A. +# Year: 1981 +# Publisher: Moskva: Akademija Nauk SSSR + +# GLU/MED1981 +# Type: Book +# Language: Russian +# Title: Termičeskie konstanty veščestv. Bypusk X. Čast pervaja. Tablicy prinjatych značenij Li, Na +# Author: Glusko, V. N., Medvedev, V. A. +# Year: 1981 +# Publisher: Moskva: Akademija Nauk SSSR + +# GUO/SZE2015 +# Type: Journal +# Language: English +# Title: Thermodynamics of formation of coffinite, USiO4 +# Author: Bosbach, D., Burns, P. C., Clavier, N., Curtius, H., Dacheux, N., Ewing, R. C., Guo, X., Labs, S., Mesbah, A., Poinssot, C., Szenknect, S., Ushakov, S. V. +# Pubname: Proceedings of the National Academy of Sciences of the United States +# Year: 2015 +# Volume: 112 +# Page: 6551-6555 +# Doi: 10.1073/pnas.1507441112 +# Puburl: www.pnas.org/cgi/doi/10.1073/pnas.1507441112 + +# FEL/NEC2010 +# Type: Journal +# Language: English +# Title: Solubility of tetravalent actinides in alkaline CaCl2 solutions and formation of Ca4[An(OH)8]4+ complexes: A study of Np(IV) and Pu(IV) under reducing conditions and the systematic trend in the An(IV) series +# Author: Altmaier, M., Fanghaenel, T., Fellhauer, D., Luetzenkirchen, J., Neck, V. +# Pubname: Radiochimica Acta +# Year: 2010 +# Volume: 98 +# Page: 541 +# Doi: 10.1524/ract.2010.1751 +# Puburl: http://www.degruyter.com/view/j/ract.2010.98.issue-9-11/ract.2010.1751/ract.2010.1751.xml + +# MAR/GAO2014 +# Type: Report +# Language: English +# Title: THEREDA - Final Report Part KIT-INE - Database for Radionuclides +# Author: Altmaier, M., Bube, C., Gaona, X., Marquardt, C. +# Year: 2014 +# Page: 111 + +# RAR1996 +# Type: Journal +# Language: English +# Title: Isopiestic determination of the osmotic coefficients of Lu2(SO4)3 (aq) and H2SO4(aq) at the temperature T=298.15 K, and review and revision of the thermodynamic properties of Lu2(SO4)3 (aq) and Lu2(SO4)3 * 8H2O (cr) +# Author: Rard, J. A. +# Pubname: Journal of Chemical Thermodynamics +# Year: 1996 +# Volume: 28 +# Page: 83-110 +# Doi: 10.1006/jcht.1996.0008 + +# BUS/PLU1984 +# Type: Journal +# Language: English +# Title: The solubility of strontianite (SrCO3) in CO2-H2O solutions between 2 and 91°C +# Author: Busenberg, E., Parker, V. B., Plummer, L. N. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 1984 +# Volume: 48 +# Page: 2021-2035 +# Doi: 10.1016/0016-7037(84)90383-1 + +# SCH/MUN2013a +# Type: Journal +# Language: English +# Title: Thermodynamic modelling of high salinary phosphate solutions. I. Binary systems +# Author: Moog, H. C., Munoz, A. G., Scharge, T. +# Pubname: Journal of Chemical Thermodynamics +# Year: 2013 +# Volume: 64 +# Page: 249-256 +# Doi: 10.1016/j.jct.2013.05.013 + +# WIL2013 +# Type: Report +# Language: English +# Title: Polythermal thermodynamic data set for cement minerals and their reaction products THEREDA II - Final Report +# Author: Wilhelm, S. +# Year: 2013 +# Page: 117 +# Publisher: THEREDA + +# LOT/PEL2012 +# Type: Journal +# Language: English +# Title: Stability in the system CaO-Al2O3-H2O +# Author: Lothenbach, B., Pelletier-Chaignat, L., Winnefeld, F. +# Pubname: Cement and Concrete Research +# Year: 2012 +# Volume: 42 +# Page: 1621-1634 +# Doi: 10.1016/j.cemconres.2012.09.002 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0008884612001949 + +# KOE/FAN1997 +# Type: Journal +# Language: English +# Title: Thermodynarnics of Trivalent Actinides in Concentrated Electrolyte Solutions: Modelling the Chloride Complexation of Cm(III) +# Author: Fanghaenel, T., Kim, J. I., Koenecke, Th. +# Pubname: Radiochimica Acta +# Year: 1997 +# Volume: 76 +# Page: 131 - 135 +# Doi: 10.1524/ract.1997.76.3.131 + +# LOT/MAT2008 +# Type: Journal +# Language: English +# Title: Thermodynamic modelling of the effect of temperature on the hydration and porosity of Portland cement +# Author: Glasser, F. P., Lothenbach, B., Matschei, T., Moschner, G. +# Pubname: Cement and Concrete Research +# Year: 2008 +# Volume: 38 +# Page: 1-18 +# Doi: 10.1016/j.cemconres.2007.08.017 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0008884607001998 + +# MAT/LOT2007 +# Type: Journal +# Language: English +# Title: Thermodynamic properties of Portland cement hydrates in the system CaO-Al2O3-SiO2-CaSO4-CaCO3-H2O +# Author: Glasser, F. P., Lothenbach, B., Matschei, T. +# Pubname: Cement and Concrete Research +# Year: 2007 +# Volume: 37(10) +# Page: 1379-1410 +# Doi: 10.1016/j.cemconres.2007.06.002 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0008884607001299# + +# ALT/NEC2006 +# Type: Personal communication +# Language: English +# Title: Solubility of uranium(VI) in dilute to concentrated NaCl, MgCl2 and CaCl2 solutions +# Author: Altmaier, M., Fanghaenel, T., Neck, V. +# Year: 2006 + +# GOR/SHV2009 +# Type: Journal +# Language: English +# Title: Thermodynamic Properties of Autunite, Uranyl Hydrogen Phosphate, and Uranyl Orthophosphate from Solubility and Calorimetric Measurements +# Author: Burns, P. C., Fein, J. B., Gorman-Lewis, D., Kubatko, K. A., McNamara, B., Navrotsky, A., Shvareva, T. Y., Szymanowski, J. E. S., Wellman, D. M. +# Year: 2009 +# Volume: 43 +# Page: 7416-7422 +# ISBN_ISSN: 0013-936X +# Doi: 10.1021/es9012933 +# Puburl: ://WOS:000270136500043 + +# MYE/LOT2015 +# Type: Journal +# Language: English +# Title: Thermodynamic modelling of alkali-activated slag cements +# Author: Bernal, S. A., Lothenbach, B., Myers, R. J., Provis, J. L. +# Pubname: Applied Geochemistry +# Year: 2015 +# Volume: 61 +# Page: 233-247 +# Doi: 10.1016/j.apgeochem.2015.06.006 + +# KUL/TIT2007 +# Type: Journal +# Language: English +# Title: Aqueous-solid solution model of strontium uptake in C-S-H phases +# Author: Kulik, D. A., Tits, J., Wieland, E. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 2007 +# Volume: 71(15) Supplement +# Page: A530 +# Doi: 10.1016/j.gca.2007.06.019 + +# GOR/MAZ2007 +# Type: Journal +# Language: English +# Title: Thermodynamic properties of soddyite from solubility and calorimetry measurements +# Author: Burns, P. C., Fein, J. B., Gorman-Lewis, D., Mazeina, L., Navrotsky, A., Szymanowski, J. E. S. +# Pubname: Journal of Chemical Thermodynamics +# Year: 2007 +# Volume: 39 +# Page: 568-575 +# Doi: 10.1016/j.jct.2006.09.005 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0021961406001996 + +# HEM1982 +# Type: Report +# Language: English +# Title: Thermodynamic properties of selected uranium compounds and aqueous species at 298.15 K and 1 bar and at higher temperatures - Preliminary models for the origin of coffinite deposits +# Author: Hemingway, B. S. +# Year: 1982 +# Publisher: U.S. Geological Survey +# Puburl: http://pubs.usgs.gov/of/1982/0619/report.pdf + +# PLY/FAN1998 +# Type: Journal +# Language: English +# Title: Estimation of the Pitzer equation parameters for aqueous complexes. A case study for uranium at 298.15 K and 1 atm +# Author: Fanghaenel, T., Grenthe, I., Plyasunov, A. V. +# Pubname: Acta Chemica Scandinavica +# Year: 1998 +# Volume: 52 +# Page: 250-260 +# Doi: 10.3891/acta.chem.scand.52-0250 +# Puburl: http://actachemscand.dk/pdf/acta_vol_52_p0250-0260.pdf + +# SZE/MES2016 +# Type: Journal +# Language: English +# Title: First experimental determination of the solubility constant of coffinite +# Author: Brau, H.-P., Clavier, N., Cordara, T., Dacheux, N., Ewing, R. C., LeGoff, X., Mesbah, A., Poinssot, C., Szenknect, S. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 2016 +# Volume: 181 +# Page: 36-53 +# Publisher: Elsevier +# Doi: 10.1016/j.gca.2016.02.010 + +# RAI/MOO2000 +# Type: Journal +# Language: English +# Title: Thermodynamic model for the solubility of thorium dioxide in the Na+-Cl--OH--H2O system at 23°C and 90°C +# Author: Moore, D. A., Oakes, C. S., Rai, D., Yui, M. +# Pubname: Radiochimica Acta +# Year: 2000 +# Volume: 88 +# Page: 297-306 +# Publisher: Olndebourg Wissenschaftsverlag +# Doi: 10.1524/ract.2000.88.5.297 +# Puburl: http://www.degruyter.com/view/j/ract.2000.88.issue-5_2000/ract.2000.88.5.297/ract.2000.88.5.297.xml +# Location: Munich + +# BAL/GLA2009 +# Type: Journal +# Language: English +# Title: The density of cement phases +# Author: Balonis, M., Glasser, F. P. +# Pubname: Cement and Concrete Research +# Year: 2009 +# Volume: 39 +# Page: 733-739 +# Doi: 10.1016/j.cemconres.2009.06.005 + +# PAN/BET2017 +# Type: Journal +# Language: English +# Title: Solubility Equilibria in the System Mg(OH)2-MgCl2-H2O from 298 to 393 K +# Author: Bette, S., Freyer, D., Pannach, M. +# Pubname: Journal of Chemical and Engineering Data +# Year: 2017 +# Volume: 62 +# Page: 1384-1396 +# Doi: 10.1021/acs.jced.6b00928 + +# BAL/LOT2010 +# Type: Journal +# Language: English +# Title: Impact of chloride on the mineralogy of hydrated Portland cement systems +# Author: Balonis, M., Glasser, F. P., LeSaout, G., Lothenbach, B. +# Pubname: Cement and Concrete Research +# Year: 2010 +# Volume: 40 +# Page: 1009-1022 +# Doi: 10.1016/j.cemconres.2010.03.002 + +# BAQ/MAT2014 +# Type: Journal +# Language: English +# Title: Methods to determine hydration states of minerals and cement hydrates +# Author: Baquerizo, L. G., Matschei, T., Saeidpour, M., Scrivener, K. L., Thorell, A., Wadsoe, L. +# Pubname: Cement and Concrete Research +# Year: 2014 +# Volume: 65 +# Page: 85-95 +# Doi: 10.1016/j.cemconres.2014.07.009 + +# BAQ/MAT2015 +# Type: Journal +# Language: English +# Title: Hydration states of AFm cement phases +# Author: Baquerizo, L. G., Matschei, T., Saeidpour, M., Scrivener, K. L., Wadsoe, L. +# Pubname: Cement and Concrete Research +# Year: 2015 +# Volume: 73 +# Page: 143-157 +# Doi: 10.1016/j.cemconres.2015.02.011 + +# KUL2011 +# Type: Journal +# Language: English +# Title: Improving the structural consistency of C-S-H solid solution thermodynamic models +# Author: Kulik, D. A. +# Pubname: Cement and Concrete Research +# Year: 2011 +# Volume: 41 +# Page: 477-495 +# Doi: 10.1016/j.cemconres.2011.01.012 + +# BAQ/MAT2016 +# Type: Journal +# Language: English +# Title: Impact of water activity on the stability of ettringite +# Author: Baquerizo, L. G., Matschei, T., Scrivener, K. L. +# Pubname: Cement and Concrete Research +# Year: 2016 +# Volume: 79 +# Page: 31-44 +# Doi: 10.1016/j.cemconres.2015.07.008 + +# PIT/MAY1974 +# Type: Journal +# Language: English +# Title: Thermodynamics of electrolytes. III. Activity and osmotic coefficients for 2-2 electrolytes +# Author: Mayorga, G., Pitzer, K. S. +# Pubname: Journal of Solution Chemistry +# Year: 1974 +# Volume: 3 +# Page: 539-546 +# Citedinid: PIT1991 +# Doi: 10.1007/bf00648138 +# Puburl: http://www.springerlink.com/content/q7525v726824v381/fulltext.pdf + +# RAI/RAO1999 +# Type: Report +# Language: English +# Title: Thermodynamic data for predicting concentrations of Th(IV), U(IV), Np(IV), and Pu(IV) in geologic environments +# Author: Choppin, G. R., Felmy, A. R., Rai, D., Rao, L., Weger, H., Yui, M. +# Editors: Pacific Northwest National Laboratory +# Year: 1999 +# Page: 112 + +# DEV/VAN2012 +# Type: Report +# Language: English +# Title: IUPAC-NIST Solubility Data Series. 95. Alkaline Earth Carbonates in Aqueous Systems. Part 1. Introduction, Be and Mg +# Author: Churagulov, B. R., DeVisscher, A., Ichikuni, M., Koenigsberger, E., Tsurumi, M., Vanderdeelen, J. +# Pubname: Journal of Physical and Chemical Reference Data +# Year: 2012 +# Volume: 41(1) +# Page: 1-67 +# Publisher: IUPAC +# Doi: 10.1063/1.3675992 + +# KOE/NEC1997 +# Type: Journal +# Language: English +# Title: Activity coefficients and Pitzer parameters in the systems Na+/Cs+/Cl-/TcO4- or ClO4-/H2O at 25 degrees C +# Author: Fanghaenel, T., Kim, J. I., Koenecke, Th., Neck, V. +# Pubname: Journal of Solution Chemistry +# Year: 1997 +# Volume: 26 +# Page: 561 - 577 +# ISBN_ISSN: 0095-9782 +# Doi: 10.1007/BF02767628 + +# NEC/KIM2001 +# Type: Journal +# Language: English +# Title: Solubility and Hydrolysis of Tetravalent Actinides +# Author: Kim, J. I., Neck, V. +# Pubname: Radiochimica Acta +# Year: 2001 +# Volume: 89 +# Page: 1-16 +# Publisher: Oldenbourg Wissenschaftsverlag +# Doi: 10.1524/ract.2001.89.1.001 +# Puburl: http://www.degruyter.com/view/j/ract.2001.89.issue-1_2001/ract.2001.89.1.001/ract.2001.89.1.001.xml +# Location: München + +# HAR/MOL1984 +# Type: Journal +# Language: English +# Title: The prediction of mineral solubilities in natural waters: Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O system to high ionic strengths at 25°C +# Author: Harvie, C. E., Moeller, N., Weare, J. H. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 1984 +# Volume: 48(4) +# Page: 723-751 +# Publisher: Elsevier Ltd. +# Doi: 10.1016/0016-7037(84)90098-X +# Puburl: http://www.sciencedirect.com/science/article/pii/001670378490098X + +# ROZ/BER2011 +# Type: Journal +# Language: English +# Title: Solubility and thermodynamic properties of carbonate-bearing hydrotalcite–pyroaurite solid solutions with a 3:1 Mg/(Al+Fe) mole ratio +# Author: Berner, U., Diamond, L. W., Kulik, D. A., Rozov, K. +# Pubname: Clays and Clay Minerals +# Year: 2011 +# Volume: 59 +# Page: 215-232 +# Doi: 10.1346/CCMN.2011.0590301 + +# SOH2020 +# Type: THEREDA-Report +# Language: English +# Author: Sohr, J +# Year: 2020 + +# NEC2000 +# Type: Report +# Language: German +# Title: Kenntnisstand zur aquatischen Chemie und Thermodynamik von tetravalenten Actiniden +# Author: Neck, V. +# Year: 2000 +# Page: 87 +# Publisher: Institut für Nukleare Entsorgung + +# LOT/KUL2019 +# Type: Journal +# Language: English +# Title: Cemdata18: A chemical thermodynamic database for hydrated Portland cements and alkali-activated materials +# Author: Balonis, M., Baquerizo, L., Dilnesa, B., Kulik, D. A., Lothenbach, B., Matschei, T., Miron, G. D., Myers, R. J. +# Pubname: Cement and Concrete Research +# Year: 2019 +# Volume: 115 +# Page: 472-506 +# Doi: 10.1016/j.cemconres.2018.04.018 + +# MYE/BER2014 +# Type: Journal +# Language: English +# Title: A thermodynamic model for C-(N-)A-S-H gel: CNASH_ss. Derivation and validation +# Author: Bernal, S. A., Myers, R. J., Provis, J. L. +# Pubname: Cement and Concrete Research +# Year: 2014 +# Volume: 66 +# Page: 27-47 +# Doi: 10.1016/j.cemconres.2014.07.005 + +# FEL/RAI1999 +# Type: Journal +# Language: English +# Title: Application of Pitzers Equations for Modeling the Aqueous Thermodynamics of Actinide Species in Natural Waters: A Review +# Author: Felmy, A. R., Rai, D. +# Pubname: Journal of Solution Chemistry +# Year: 1999 +# Volume: 28 +# Page: 533 +# Doi: 10.1023/A:1022630931742 +# Puburl: https://link.springer.com/article/10.1023%2FA%3A1022630931742 + +# RAI/FEL1998 +# Type: Journal +# Language: English +# Title: A Thermodynamic Model for the Solubility of UO2(am) in the Aqueous K+ / Na+ / HCO3- / CO32- / OH- / H2O System +# Author: Felmy, A. R., Hess, N. J., Moore, D. A., Rai, D., Yui, M. +# Pubname: Radiochimica Acta +# Year: 1998 +# Volume: 82 +# Page: 17-25 +# Publisher: Oldenbourg Wissenschaftsverlag +# Location: Munich + +# YAL/CEV2019 +# Type: Journal +# Language: English +# Title: Solubility of U(VI) in chloride solutions. III. The stable oxides/hydroxides in MgCl2 systems: Pitzer activity model for the system UO22+-Na+-K+- Mg2+-H+-OH--Cl--H2O(l) +# Author: Altmaier, M., Cevirim-Papaioannou, N., Fellhauer, D., Gaona, X., Neck, V., Yalcintas, E. +# Pubname: Journal of Chemical Thermodynamics +# Year: 2019 +# Volume: 131 +# Page: 375-386 +# ISBN_ISSN: 0021-9614 +# Doi: 10.1016/j.jct.2018.10.019 + +# ALT/YAL2017 +# Type: Journal +# Language: English +# Title: Solubility of U(VI) in chloride solutions. I. The stable oxides/hydroxides in NaCl systems, solubility products, hydrolysis constants and SIT coefficients +# Author: Altmaier, M., Fanghaenel, T., Gaona, X., Mueller, R., Neck, V., Schlieker, M., Yalcintas, E. +# Pubname: Journal of Chemical Thermodynamics +# Year: 2017 +# Volume: 114 +# Page: 2-13 +# ISBN_ISSN: 0021-9614 +# Doi: 10.1016/j.jct.2017.05.039 + +# BIS/HAG2016 +# Type: Report +# Language: English +# Title: VESPA - Behaviour of Long-Lived Fission and Activation Products in the Nearfield of a Nuclear Waste Repository and the Possibilities of their Retention +# Author: Altmaier, M., Banik, N., Bischofer, B., Bosbach, D., Bracke, G., Brendler, V., Curtius, H., Finck, N., Franzen, C., Gaona, X., Geckeis, H., Hagemann, S., Heberling, F., Herm, M., Kindlein, J., Marsac, R., Metz, V., Munoz, A. G., Rozov, K., Schaefer, T., Scharge, T., Totskiy, Y., Wiedemann, M., Yalcintas, E. +# Year: 2016 +# Page: 757 +# Publisher: GRS +# ISBN_ISSN: 978-3-944161-55-6 + +# GRE/FUG1992 +# Type: Book +# Language: English +# Title: Chemical Thermodynamics of Uranium +# Author: Fuger, J., Grenthe, I., Konings, R. J. M., Lemire, R. J., Muller, A. B., Nguyen-Trung, C., Wanner, H. +# Editors: H. Wanner and I. Forest +# Year: 1992 +# Publisher: Elsevier Science Publ. +# ISBN_ISSN: 978-0444893819 +# Location: North-Holland, Amsterdam + +# ALT/BRE2011 +# Type: Report +# Language: German +# Title: THEREDA - Thermodynamische Referenzdatenbasis +# Author: Altmaier, M., Brendler, V., Bube, C., Marquardt, C., Moog, H. C., Richter, A., Scharge, T., Voigt, W., Wilhelm, S., Wilms, T., Wollmann, G. +# Year: 2011 +# Publisher: GRS +# ISBN_ISSN: 978-3-939355-41-0 +# Puburl: https://www.grs.de/content/grs-265-thereda-thermodynamische-referenzdatenbasis-abschlussbericht +# Location: Köln + +# CEV/YAL2018 +# Type: Journal +# Language: English +# Title: Solubility of U(VI) in chloride solutions. II. The stable oxides/hydroxides in alkaline KCl solutions: Thermodynamic description and relevance in cementitious systems +# Author: Altmaier, M., Cevirim-Papaioannou, N., Gaona, X., Geckeis, H., Yalcintas, E. +# Pubname: Applied Geochemistry +# Year: 2018 +# Volume: 98 +# Page: 237-246 +# ISBN_ISSN: 0883-2927 +# Doi: 10.1016/j.apgeochem.2018.09.017 + +# PIT1991 +# Type: Book +# Language: English +# Title: Activity Coefficients in Electrolyte Solutions +# Author: Pitzer, K. S. +# Year: 1991 +# Page: 542 +# Publisher: CRC Press +# ISBN_ISSN: ISBN-10: 0849354153ISBN-13: 9780849354151 +# Edition: 2 +# Location: Boca Raton, Florida, USA + +# NEC/FAN2001 +# Type: Report +# Language: German +# Title: Kenntnisstand zur aquatischen Chemie und der thermodynamischen Datenbasis von Actiniden und Technetium +# Author: Fanghaenel, T., Kienzler, B., Metz, V., Neck, V. +# Year: 2001 +# Publisher: Institut für Nukleare Entsorgung. Forschungszentrum Karlsruhe GmbH +# Location: Karlsruhe + +# VOI2020 +# Type: THEREDA-Report +# Language: English +# Title: Temperature extension of NaCl Pitzer coefficients and ∆RG°(NaCl) as well as an improved ∆RG°(D’Ansite) +# Author: Voigt, W. +# Year: 2020 + +# BOK2020a +# Type: THEREDA-Report +# Language: English +# Title: THEREDA Technical Paper "Surface Complexation" +# Author: Bok, F. +# Year: 2020 +# Publisher: THEREDA +# Edition: 2 + +# KUL/KER2001 +# Type: Journal +# Language: English +# Title: Aqueous Solubility Diagrams for Cementitious Waste Stabilization Systems: II, End-Member Stoichiometries of Ideal Calcium Silicate Hydrate Solid Solutions +# Author: Kersten, M., Kulik, D. A. +# Pubname: Journal of the American Ceramic Society +# Year: 2001 +# Volume: 84 +# Page: 3017-3026 +# Doi: 10.1111/j.1151-2916.2001.tb01130.x + +# NIE/ENE2016 +# Type: Journal +# Language: English +# Title: Properties of magnesium silicate hydrates (M-S-H) +# Author: Enemark-Rasmussen, K., LHopital, E. L., Lothenbach, B., Nied, D., Skibsted, J. +# Pubname: Cement and Concrete Research +# Year: 2016 +# Volume: 79 +# Page: 323-332 +# Doi: 10.1016/j.cemconres.2015.10.003 + +# FEL/ALT2016 +# Type: Journal +# Language: English +# Title: Np(V) solubility, speciation and solid phase formation in alkaline CaCl2 solutions. Part II: Thermodynamics and implications for source term estimations of nuclear waste disposal +# Author: Altmaier, M., Fanghaenel, T., Fellhauer, D., Gaona, X., Luetzenkirchen, J. +# Pubname: Radiochimica Acta +# Year: 2016 +# Volume: 104 +# Page: 381-397 +# Doi: 10.1515/ract-2015-2490 + +# YAL/GAO2016 +# Type: Journal +# Language: English +# Title: Thermodynamic description of Tc(IV) solubility and hydrolysis in dilute to concentrated NaCl, MgCl2 and CaCl2 solutions +# Author: Altmaier, M., Dardenne, K., Gaona, X., Geckeis, H., Polly, R., Yalcintas, E. +# Pubname: Journal of the Chemical Society, Dalton Transactions +# Year: 2016 +# Volume: 45 +# Page: 8916-8936 +# Doi: 10.1039/c6dt00973e + +# DIL/LOT2014 +# Type: Journal +# Language: English +# Title: Synthesis and characterization of hydrogarnet Ca3(AlxFe1−x)2(SiO4)y(OH)4(3−y) +# Author: Dilnesa, B. Z., Kulik, D. A., Lothenbach, B., Renaudin, G., Wichser, A. +# Pubname: Cement and Concrete Research +# Year: 2014 +# Volume: 59 +# Page: 96-111 +# Doi: 10.1016/j.cemconres.2014.02.001 + +# PAN2019 +# Type: Ph.D. thesis +# Language: German +# Title: Löslichkeitsgleichgewichte basischer Magnesiumchlorid- und Magnesiumsulfat-Hydrate in wässrigen Lösungen bei 25 °C bis 120 °C +# Author: Pannach, M. +# Year: 2019 +# Volume: 1 +# Page: 185 +# Publisher: TU Bergakademie Freiberg +# Puburl: http://nbn-resolving.de/urn:nbn:de:bsz:105-qucosa2-334824 +# Location: Freiberg (D) + +# SEB/POT2001 +# Type: Journal +# Language: English +# Title: A critical review of thermodynamic data for selenium species at 25°C +# Author: Borge, G., Donard, O. F. X., Giffaut, E., Potin-Gautier, M., Seby, F. +# Pubname: Chemical Geology +# Year: 2001 +# Volume: 171 +# Page: 173-194 +# Doi: 10.1016/S0009-2541(00)00246-1 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0009254100002461 + +# YAL2015 +# Type: Ph.D. thesis +# Language: English +# Title: Redox, solubility and sorption chemistry of technetium in dilute to concentrated saline systems +# Author: Yalcintas, E. +# Year: 2015 +# Page: 143 +# Publisher: Karlsruher Institut für Technologie (KIT) +# Location: Karlsruhe (D) + +# PAN/CAM1998 +# Type: Journal +# Language: English +# Title: The Characterization of Np2O5(c) and its Dissolution in CO2-free Aqueous Solution at pH 6 to 13 at 25°C +# Author: Campbell, A. B., Pan, P. +# Pubname: Radiochimica Acta +# Year: 1998 +# Volume: 81 +# Page: 73-82 +# Publisher: R. Oldenbuurg Verlag +# Doi: 10.1524/ract.1998.81.2.73 +# Location: München + +# SHA/SZY2016 +# Type: Journal +# Language: English +# Title: Thermodynamic studies of zippeite, a uranyl sulfate common in mine wastes +# Author: Burns, P. C., Fein, J. B., Navrotsky, A., Sharifironizi, M., Sigmon, G. E., Szymanowski, J. E. S. +# Pubname: Chemical Geology +# Year: 2016 +# Volume: 447 +# Page: 54-58 +# ISBN_ISSN: 0009-2541 +# Doi: 10.1016/j.chemgeo.2016.10.022 + +# BOK/MOO2016 +# Type: Contribution to Proceeding +# Language: English +# Title: Oxygen solubility modelling in water and brines +# Author: Bok, F., Moog, H. C. +# Editors: Montserrat Filella, Wolfgang Hummel +# Year: 2016 +# Publisher: IUPAC +# Location: Geneva, Switzerland + +# LAN1978 +# Type: Journal +# Language: English +# Title: Uranium solution-mineral equilibria at low temperatures with applications to sedimentary ore deposits +# Author: Langmuir, D. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 1978 +# Volume: 42(6) Part A +# Page: 547-569 +# Publisher: Elsevier Ltd. +# Doi: 10.1016/0016-7037(78)90001-7 +# Puburl: http://www.sciencedirect.com/science/article/pii/0016703778900017 + +# DIA/TAG1998 +# Type: Journal +# Language: English +# Title: Standard thermodynamic properties and heat capacity equations for rare earth element hydroxides. I. La(OH)(3)(s) and Nd(OH)(3)(s). Comparison of thermochemical and solubility data +# Author: Diakonov, I. I., Ragnarsdottir, K. V., Tagirov, B. R. +# Pubname: Radiochimica Acta +# Year: 1998 +# Volume: 81(2) +# Page: 107-116 +# Publisher: Oldenbourg Wissenschaftsverlag +# Location: München + +# FAN/NEC1995 +# Type: Journal +# Language: English +# Title: Thermodynamics of Neptunium(V) in Concentrated Salt Solutions. II. Ion Interaction (Pitzer) Parameters for Np(V) Hydrolysis Species and Carbonate Complexes +# Author: Fanghaenel, T., Kim, J. I., Neck, V. +# Pubname: Radiochimica Acta +# Year: 1995 +# Volume: 69(3) +# Page: 169-176 +# Publisher: Oldenbourg Verlag +# Location: München + +# FEL/RAI1997 +# Type: Journal +# Language: English +# Title: Thermodynamic Models for Highly Charged Aqueous Species: Solubility of Th(IV) Hydrous Oxide in Concentrated NaHCO3 and Na2CO3 Solutions +# Author: Conradson, S. D., Felmy, A. R., Hess, N. J., Mason, M. J., Rai, D., Sterner, S. M. +# Pubname: Journal of Solution Chemistry +# Year: 1997 +# Volume: 26(3) +# Page: 233-248 +# Publisher: Springer +# Doi: 10.1007/BF02767996 +# Puburl: http://www.springerlink.com/content/m1jn30q13t25h878/ + +# GUN/ARN2000 +# Type: Journal +# Language: English +# Title: Amorphous silica solubility and the thermodynamic properties of H4SiO4° in the range of 0° to 350°C at psat +# Author: Arnorsson, S., Gunnarsson, I. +# Pubname: Geochimica et Cosmochimica Acta +# Year: 2000 +# Volume: 64(13) +# Page: 2295-2307 +# Doi: 10.1016/S0016-7037(99)00426-3 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0016703799004263 + +# NEC/ALT2009 +# Type: Journal +# Language: English +# Title: Thermodynamics of trivalent actinides and neodymium in NaCl. MgCl2 and CaCl2 solutions: Solubility. hydrolysis and ternary Ca-M(III)-OH complexes +# Author: Altmaier, M., Fanghaenel, T., Neck, V., Rabung, T. +# Pubname: Pure and Applied Chemistry +# Year: 2009 +# Volume: 81(9) +# Page: 1555-1568 +# Publisher: IUPAC +# Doi: 10.1351/PAC-CON-08-09-05 +# Puburl: http://iupac.org/publications/pac/81/9/1555/ + +# NGU/SIL1992 +# Type: Journal +# Language: English +# Title: Standard Gibbs free energies of formation at the temperature 303.15 K of four uranyl silicates: soddyite, uranophane, sodium boltwoodite, and sodium weeksite +# Author: Andrews Jr., J. E., Nguyen, S. N., Silva, R. J., Weed, H. C. +# Pubname: Journal of Chemical Thermodynamics +# Year: 1992 +# Volume: 24(4) +# Page: 359-376 +# Publisher: Elsevier Ltd. +# Doi: 10.1016/S0021-9614(05)80155-7 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0021961405801557 + +# RAI/HES1999a +# Type: Journal +# Language: English +# Title: A ThermodynamicModel for the Solubility of PuO2(am) in the Aqueous K<+>-HCO3<2->CO32<2->OH<2->H2O System +# Author: Felmy, A. R., Hess, N. J., Moore, D. A., Rai, D., Vitorge, P., Yui, M. +# Pubname: Radiochimica Acta +# Year: 1999 +# Volume: 86(3-4) +# Page: 89-99 +# Doi: 10.1524/ract.1999.86.34.89 +# Puburl: https://doi.org/10.1524/ract.1999.86.34.89 + +# REA1990 +# Type: Journal +# Language: English +# Title: An ion interaction model for the determination of chemical equilibria in cement/water systems +# Author: Reardon, E. J. +# Pubname: Cement and Concrete Research +# Year: 1990 +# Volume: 20(2) +# Page: 157-192 +# Publisher: Elsevier Ltd. +# Doi: 10.1016/0008-8846(90)90070-E +# Puburl: http://www.sciencedirect.com/science/article/pii/000888469090070E + +############### END - References ####################################### + +############### Appendix ############################################### +## temperature functions ############################################### +# EQ3/6: f(T)=a+b*(1/T-1/298.15)+c*ln(T/298.15)+d*(T-298.15) +# Maier-Kelley: f(T)=a+b*T+c/(T^2) +# NEA-transformed: f(T)=a+b*T+c*(T^2)+d/T+e/(T^2)+f*ln(T) +# NEA-transformed-2: f(T)=a+b*T+c*(T^2)+d*(T^2)*ln(T)+e*(T^3)+f*(T^4) +# NEA-extended: f(T)=a+b*T+c*T*ln(T)+d*(T^2)+e*(T^3)+f/T +# NEA: f(T)=a+b*T+c*(T^2)+d/T+e/(T^2) +# Pitzer-function: f(T)=a/T+b+c*ln(T)+d*T+e*(T^2)+f/(T^2) + +## calculation modes ################################################### +# CGHR: Gibbs-Helmholtz-Relation (reaction): DRG298 = DRH298 - T DRS298 +# CTPFUNC: Calculated from temperature-/pressure function +# CRLOGK: Calculated with -RT ln(10) LOGK298 +# CGHF: Gibbs-Helmholtz-Relation (formation): DFG298 = DFH298 - T*DFS298. (DFS298 not saved in the databank but calculated internally) +# CR: Calculated from formation and reaction data of all other reactants +# Entered: Value has not been internally calculated but rather directly taken from the literature. +# CF: Calculated from formation data (DFG298, DFH298, or S298) of the reactants +# NotYetDetermined: The calcmode has not been determined yet. + +## evaluation data quality ############################################# +# -1: Internally calculated +# 0: By definition / convention fixed value +# 1: Reliable datum +# 2: Datum is reliable within the given range of error, but error is relatively high (because of experimental problems, errors in utilized auxiliary data, or uncertainties due to unappropriate analogy-data or methods of estimation) +# 3: Questionable value (uncertain model for speciation, uncertain auxiliary data), but nevertheless suitable and necessary for the description of experimental data in the system of interest +# 4: Suitability for modelling or correctness not yet determined +# 5: Scrutinized and deemed inapplicable for modeling (due to experimental shortcomings or inadequate assumptions in the course of processing experimental data or inadequate estimation procedures) +# 6: Data quality not yet entered (to be done) + +## evaluation data class ############################################### +# -1: Internally calculated with CalcMode CR, CGHR or CRLOG +# 0: By definition / convention fixed value +# 1: Value based upon experimental equilibrium data in aqueous solution +# 2: Chemical analogue value, based upon experimental equilibrium data in aqueous solution +# 3: Estimated value, based upon founded correlations and models for reaction data +# 4: Origin of value not reported; data class cannot be determined +# 5: Not consistent with other data in THEREDA +# 6: Data class not yet entered (to be done) + +## evaluation data source ############################################## +# -1: Internally calculated +# 0: By definition / convention fixed value +# 1: Value taken from an international review (e. g. CODATA, NEA-TDB) or from an internationally acknowledged review article +# 2: Value taken from an institutional review +# 6: Data source not yet entered (to be done) +# 5: Value is based upon internal sources not available to the public, but available to editors of THEREDA +# 4: Value is based upon a single publicly accessible publication (paper, report) +# 3: Value is based upon a number of publicly accessible publications (paper, report) + +## evaluation ip class ################################################# +# -1: Internally calculated with CalcMode CTPFUNC +# 0: By definition / convention fixed value +# 1: Value based upon experimental equilibrium data +# 2: Chemical analogue value, based upon experimental equilibrium data +# 3: Estimated value, based upon founded correlations and models +# 4: Tentative value for unknown interaction coefficients which cannot be estimated +# 5: Not consistent with other data in THEREDA +# 6: IPClass not yet entered (to be done) + +## list of editors ##################################################### +# Bok, Helmholtz-Zentrum Dresden-Rossendorf, Institute for Resource Ecology, Dep. for Surface Processes, P.O.Box 51 01 19, D-01314 Dresden + +# Cevirim, Karlsruher Institut fuer Technologie, Institut fuer Nukleare Entsorgung, Abteilung für Radiochemie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany +# Freyer, TU Bergakademie Freiberg, Institute for Inorganic Chemistry, Arbeitsgruppe Salz-, Mineral- und Baustoffchemie, Akademiestraße 6, 09599 Freiberg +# Gaona, Karlsruher Institut fuer Technologie, Institut fuer Nukleare Entsorgung, Abteilung für Radiochemie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany +# Marquardt, Karlsruher Institut fuer Technologie, Institut fuer Nukleare Entsorgung, Abteilung für Radiochemie, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany +# Moog, Gesellschaft für Anlagen- und Reaktorsicherheit mbH, Dep. for Process Analyses, Theodor-Heuss-Str. 4, 38122 Braunschweig, Germany +# Richter, Helmholtz-Zentrum Dresden-Rossendorf, Institute for Resource Ecology, Dep. for Surface Processes, P.O.Box 51 01 19, D-01314 Dresden + +# Scharge, Gesellschaft für Anlagen- und Reaktorsicherheit mbH, Dep. for Process Analyses, Theodor-Heuss-Str. 4, 38122 Braunschweig, Germany +# Thoenen, Paul Scherrer Institut, Waste Management Laboratory, CH - 5232 Villigen + +############### END - Appendix ######################################### +END +