Dataset of surface reactions for gwb programs Dataset format: sep22 Surface type: Goethite Model type: two-layer Surface potential: variable (specify a value in mV to set a constant potential model) Surface capacitance: variable (specify a value in F/m2 to set a constant capacitance model) Thermo dataset: thermo_minteq.tdat * * * Reaction dataset for sorption to goethite, according to the two-layer model. * * Based on data of Mathur and Dzombak (2006), entered by Brian Farrell, May 2021. * * Dataset "Goethite_minteq.sdat" * * This dataset contains the M&D compilation, formatted for use with * "thermo_minteq.tdat", and expanded to include surface complexation reactions * for which binding constants have only been estimated (see Table 4 and Table 8). * * Reference: Mathur, S.S. and D.A. Dzombak, 2006, Surface Complexation * Modeling: Goethite, in Lutzenkirchen, J. (ed.), 2006, Surface Complexation * Modelling, Academic Press, San Diego. -end- 1 basis species >(g)FeOH charge= 0 mole wt.= 72.8543 g 3 elements in species 1.000 Fe 1.000 H 1.000 O -end- 1 sorbing minerals Goethite surface area= 60.0000 m2/g 1 sorption sites >(g)FeOH site density= 2.0000 sites/nm2 * 4. Properties of Goethite -end- 82 surface species >(g)FeOH2+ charge= 1 mole wt.= 73.8622 g 2 species in reaction 1.000 >(g)FeOH 1.000 H+ log K a= -6.9300 b= 0.0 * 4. Properties of Goethite * * >(g)FeOH2+ = >(g)FeOH + H+ * pKa1 int = 6.93+-0.07, log Ka1 = -6.93 * * PPZC = .5 (pKa1 int + pKa2 int) = 8.29 >(g)FeO- charge= -1 mole wt.= 71.8464 g 2 species in reaction 1.000 >(g)FeOH -1.000 H+ log K a= 9.6500 b= 0.0 * 4. Properties of Goethite * * >(g)FeOH = >(g)FeO- + H+ * pKa2 int = 9.65+-0.05, log Ka2 = -9.65 * Reaction reversed and log K value negated * * PPZC = .5 (pKa1 int + pKa2 int) = 8.29 >(g)FeOCu+ charge= 1 mole wt.= 135.3924 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Cu++ log K a= -1.3900 b= 0.0 * Table 3 * log K1 int = 1.39+-0.08, value negated >(g)FeOHCu++ charge= 2 mole wt.= 136.4003 g 2 species in reaction 1.000 >(g)FeOH 1.000 Cu++ log K a= -8.9200 b= 0.0 * Table 3 * log K2 int = 8.92+-0.10, value negated >(g)FeOCd+ charge= 1 mole wt.= 184.2458 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Cd++ log K a= 1.9600 b= 0.0 * Table 3 * log K1 int = -1.96+-0.07, value negated >(g)FeOHCd++ charge= 2 mole wt.= 185.2537 g 2 species in reaction 1.000 >(g)FeOH 1.000 Cd++ log K a= -6.2800 b= 0.0 * Table 3 * log K2 int = 6.28+-0.10, value negated >(g)FeOZn+ charge= 1 mole wt.= 137.2163 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Zn++ log K a= .9600 b= 0.0 * Table 3 * log K1 int = -0.96+-0.05, value negated >(g)FeOHZn++ charge= 2 mole wt.= 138.2242 g 2 species in reaction 1.000 >(g)FeOH 1.000 Zn++ log K a= -7.5000 b= 0.0 * Table 3 * log K2 int = 7.50+-0.08, value negated >(g)FeOPb+ charge= 1 mole wt.= 279.0363 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Pb++ log K a= -.4400 b= 0.0 * Table 3 * log K1 int = 0.44+-0.07, value negated >(g)FeOHPb++ charge= 2 mole wt.= 280.0442 g 2 species in reaction 1.000 >(g)FeOH 1.000 Pb++ log K a= -8.2500 b= 0.0 * Table 3 * log K2 int = 8.25+-0.10, value negated >(g)FeOCo+ charge= 1 mole wt.= 130.7796 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Co++ log K a= .7900 b= 0.0 * Table 3 * log K1 int = -0.79+-0.00, value negated >(g)FeOHCo++ charge= 2 mole wt.= 131.7875 g 2 species in reaction 1.000 >(g)FeOH 1.000 Co++ log K a= -7.2800 b= 0.0 * Table 3 * log K2 int = 7.28+-2.67, value negated >(g)FeONi+ charge= 1 mole wt.= 130.5564 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Ni++ log K a= 1.9600 b= 0.0 * Table 3 * log K1 int = -1.96+-0.02, value negated >(g)FeOHNi++ charge= 2 mole wt.= 131.5643 g 2 species in reaction 1.000 >(g)FeOH 1.000 Ni++ log K a= -6.3800 b= 0.0 * Table 3 * log K2 int = 6.38+-0.21, value negated >(g)FeOHgOH charge= 0 mole wt.= 289.4437 g 4 species in reaction 1.000 >(g)FeOH -2.000 H+ 1.000 Hg++ 1.000 H2O log K a= 3.3300 b= 0.0 * Table 3 * log K0 int = -3.33+-0.00, value negated >(g)FeOHg+ charge= 1 mole wt.= 272.4364 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Hg++ log K a= -3.8400 b= 0.0 * Table 3 * log K1 int = 3.84+-0.08, value negated >(g)FeOMg+ charge= 1 mole wt.= 96.1584 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Mg++ log K a= 3.0200 b= 0.0 * Table 3 * log K1 int = -3.02+-0.68, value negated >(g)FeOCa+ charge= 1 mole wt.= 111.9264 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Ca++ log K a= 6.4800 b= 0.0 * Table 3 * log K1 int = -6.48+-0.19, value negated >(g)FeOCa+++ charge= 3 mole wt.= 95.9270 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 Ca++ 1.000 H+ log K a= -12.2600 b= 0.0 * Table 3 * log K3 int = 12.26+-0.20, value negated >(g)FeH2PO4 charge= 0 mole wt.= 152.8342 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 PO4--- 3.000 H+ log K a= -30.7200 b= 0.0 * Table 7 * log K1 int = 30.72+-0.14, value negated >(g)FeHPO4- charge= -1 mole wt.= 151.8263 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 PO4--- 2.000 H+ log K a= -24.9100 b= 0.0 * Table 7 * log K2 int = 24.91+-0.62, value negated >(g)FePO4-- charge= -2 mole wt.= 150.8184 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 PO4--- 1.000 H+ log K a= -19.6500 b= 0.0 * Table 7 * log K3 int = 19.65+-0.39, value negated * * >(g)FeH2Lc * charge= 0 mole wt.= 237.9600 g * 4 species in reaction * 1.000 >(g)FeOH -1.000 H2O 1.000 Lc--- * 3.000 H+ * log K a= -13.0100 b= 0.0 * * * Lc--- = chelidamate * * Table 7 * * log K1 int = 13.01+-0.14, value negated * * >(g)FeHLc- * charge= -1 mole wt.= 236.9520 g * 4 species in reaction * 1.000 >(g)FeOH -1.000 H2O 1.000 Lc--- * 2.000 H+ * log K a= -7.4000 b= 0.0 * * * Lc--- = chelidamate * * Table 7 * * log K2 int = 7.40+-0.29, value negated * * >(g)FeOHLc--- * charge= -3 mole wt.= 252.9510 g * 2 species in reaction * 1.000 >(g)FeOH 1.000 Lc--- * log K a= 5.5900 b= 0.0 * * * Lc--- = chelidamate * * Table 7 * * log K4 int = -5.59+-0.00, value negated * * * * Note, format of K4 int for A--- is not indicated, so reaction assumed. >(g)FeHSO4 charge= 0 mole wt.= 152.9165 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 SO4-- 2.000 H+ log K a= -12.8900 b= 0.0 * Table 7 * log K1 int = 12.89+-0.20, value negated >(g)FeSO4- charge= -1 mole wt.= 151.9086 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 SO4-- 1.000 H+ log K a= -6.7400 b= 0.0 * Table 7 * log K2 int = 6.74+-0.21, value negated >(g)FeOSO4--- charge= -3 mole wt.= 167.9080 g 3 species in reaction 1.000 >(g)FeOH 1.000 SO4-- -1.000 H+ log K a= 6.2600 b= 0.0 * Table 7 * log K4 int = -6.26+-0.17, value negated >(g)FeHCrO4 charge= 0 mole wt.= 172.8485 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 CrO4-- 2.000 H+ log K a= -17.1100 b= 0.0 * Table 7 * log K1 int = 17.11+-0.47, value negated >(g)FeCrO4- charge= -1 mole wt.= 171.8406 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 CrO4-- 1.000 H+ log K a= -11.1700 b= 0.0 * Table 7 * log K2 int = 11.17+-0.19, value negated >(g)FeOHCrO4-- charge= -2 mole wt.= 188.8479 g 2 species in reaction 1.000 >(g)FeOH 1.000 CrO4-- log K a= -4.0500 b= 0.0 * Table 7 * log K3 int = 4.05+-0.21, value negated >(g)Fe(Oxalate)- charge= -1 mole wt.= 143.8666 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 Oxalate-- 1.000 H+ log K a= -8.8300 b= 0.0 * Table 7 * log K2 int = 8.83+-0.09, value negated >(g)FeO(Oxalate)--- charge= -3 mole wt.= 159.8660 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Oxalate-- log K a= 4.2800 b= 0.0 * Table 7 * log K4 int = -4.28+-0.06, value negated >(g)FeSeO3- charge= -1 mole wt.= 182.8052 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 SeO3-- 1.000 H+ log K a= -10.4900 b= 0.0 * Table 7 * log K2 int = 10.49+-0.23, value negated >(g)FeOSeO3--- charge= -3 mole wt.= 198.8046 g 3 species in reaction 1.000 >(g)FeOH 1.000 SeO3-- -1.000 H+ log K a= 5.8500 b= 0.0 * Table 7 * log K4 int = -5.85+-0.35, value negated >(g)FeHSeO4 charge= 0 mole wt.= 199.8125 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 SeO4-- 2.000 H+ log K a= -11.6500 b= 0.0 * Table 7 * log K1 int = 11.65+-0.00, value negated >(g)FeSeO4- charge= -1 mole wt.= 198.8046 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 SeO4-- 1.000 H+ log K a= -6.5400 b= 0.0 * Table 7 * log K2 int = 6.54+-0.00, value negated >(g)FeH(Phthalate) charge= 0 mole wt.= 220.9721 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 Phthalate-- 2.000 H+ log K a= -14.7800 b= 0.0 * Table 7 * log K1 int = 14.78+-0.04, value negated >(g)Fe(Phthalate)- charge= -1 mole wt.= 219.9642 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 Phthalate-- 1.000 H+ log K a= -8.9400 b= 0.0 * Table 7 * log K2 int = 8.94+-0.29, value negated >(g)FeO(Phthalate)--- charge= -3 mole wt.= 235.9636 g 3 species in reaction 1.000 >(g)FeOH 1.000 Phthalate-- -1.000 H+ log K a= 5.2300 b= 0.0 * Table 7 * log K4 int = -5.23+-0.00, value negated >(g)FeOH2F charge= 0 mole wt.= 92.8606 g 3 species in reaction 1.000 >(g)FeOH 1.000 F- 1.000 H+ log K a= -9.2000 b= 0.0 * Table 7 * log K1 int = 9.20+-0.34, value negated >(g)FeOHF- charge= -1 mole wt.= 91.8527 g 2 species in reaction 1.000 >(g)FeOH 1.000 F- log K a= -1.5900 b= 0.0 * Table 7 * log K2 int = 1.59+-2.56, value negated >(g)FeOBa+ charge= 1 mole wt.= 209.1864 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Ba++ log K a= 5.6200 b= 0.0 * Table 4 * log K1 int = -5.62, value negated * Estimated using LFER in Fig. 2 >(g)FeOHBa++ charge= 2 mole wt.= 210.1943 g 2 species in reaction 1.000 >(g)FeOH 1.000 Ba++ log K a= -3.4300 b= 0.0 * Table 4 * log K2 int = 3.43, value negated * Estimated using LFER in Fig. 3 >(g)FeOSr+ charge= 1 mole wt.= 159.4664 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Sr++ log K a= 5.4400 b= 0.0 * Table 4 * log K1 int = -5.44, value negated * Estimated using LFER in Fig. 2 >(g)FeOHSr++ charge= 2 mole wt.= 160.4743 g 2 species in reaction 1.000 >(g)FeOH 1.000 Sr++ log K a= -3.5900 b= 0.0 * Table 4 * log K2 int = 3.59, value negated * Estimated using LFER in Fig. 3 >(g)FeOHCa++ charge= 2 mole wt.= 112.9343 g 2 species in reaction 1.000 >(g)FeOH 1.000 Ca++ log K a= -3.9800 b= 0.0 * Table 4 * log K2 int = 3.98, value negated * Estimated using LFER in Fig. 3 >(g)FeOHMg++ charge= 2 mole wt.= 97.1663 g 2 species in reaction 1.000 >(g)FeOH 1.000 Mg++ log K a= -5.2400 b= 0.0 * Table 4 * log K2 int = 5.24, value negated * Estimated using LFER in Fig. 3 >(g)FeOAg charge= 0 mole wt.= 179.7144 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Ag+ log K a= 4.1100 b= 0.0 * Table 4 * log K1 int = -4.11, value negated * Estimated using LFER in Fig. 2 >(g)FeOHAg+ charge= 1 mole wt.= 180.7223 g 2 species in reaction 1.000 >(g)FeOH 1.000 Ag+ log K a= -4.7400 b= 0.0 * Table 4 * log K1 int = 4.74, value negated * Estimated using LFER in Fig. 3 >(g)FeOMn+ charge= 1 mole wt.= 126.7844 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Mn++ log K a= 2.6600 b= 0.0 * Table 4 * log K1 int = -2.66, value negated * Estimated using LFER in Fig. 2 >(g)FeOHMn++ charge= 2 mole wt.= 127.7923 g 2 species in reaction 1.000 >(g)FeOH 1.000 Mn++ log K a= -5.9900 b= 0.0 * Table 4 * log K2 int = 5.99, value negated * Estimated using LFER in Fig. 3 >(g)FeOUO2+ charge= 1 mole wt.= 341.8742 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 UO2++ log K a= -2.2800 b= 0.0 * Table 4 * log K1 int = 2.28, value negated * Estimated using LFER in Fig. 2 >(g)FeOHUO2++ charge= 2 mole wt.= 342.8821 g 2 species in reaction 1.000 >(g)FeOH 1.000 UO2++ log K a= -10.2600 b= 0.0 * Table 4 * log K2 int = 10.26, value negated * Estimated using LFER in Fig. 3 >(g)FeOPuO2+ charge= 1 mole wt.= 347.8452 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 PuO2++ log K a= -2.4800 b= 0.0 * Table 4 * log K1 int = 2.48, value negated * Estimated using LFER in Fig. 2 >(g)FeOHPuO2++ charge= 2 mole wt.= 348.8531 g 2 species in reaction 1.000 >(g)FeOH 1.000 PuO2++ log K a= -10.4400 b= 0.0 * Table 4 * log K2 int = 10.44, value negated * Estimated using LFER in Fig. 3 >(g)FeOBe+ charge= 1 mole wt.= 80.8586 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Be++ log K a= -2.6900 b= 0.0 * Table 4 * log K1 int = 2.69, value negated * Estimated using LFER in Fig. 2 >(g)FeOHBe++ charge= 2 mole wt.= 81.8665 g 2 species in reaction 1.000 >(g)FeOH 1.000 Be++ log K a= -10.6100 b= 0.0 * Table 4 * log K2 int = 10.61, value negated * Estimated using LFER in Fig. 3 >(g)FeONpO2+ charge= 1 mole wt.= 340.8934 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 NpO2++ log K a= -2.9200 b= 0.0 * Table 4 * log K1 int = 2.92, value negated * Estimated using LFER in Fig. 2 >(g)FeOHNpO2++ charge= 2 mole wt.= 341.9013 g 2 species in reaction 1.000 >(g)FeOH 1.000 NpO2++ log K a= -10.8200 b= 0.0 * Table 4 * log K2 int = 10.82, value negated * Estimated using LFER in Fig. 3 >(g)FeOHHg++ charge= 2 mole wt.= 273.4443 g 2 species in reaction 1.000 >(g)FeOH 1.000 Hg++ log K a= -12.3900 b= 0.0 * Table 4 * log K2 int = 12.39, value negated * Estimated using LFER in Fig. 3 >(g)FeOSn+ charge= 1 mole wt.= 190.5364 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Sn++ log K a= -4.7500 b= 0.0 * Table 4 * log K1 int = 4.75, value negated * Estimated using LFER in Fig. 2 >(g)FeOHSn++ charge= 2 mole wt.= 191.5443 g 2 species in reaction 1.000 >(g)FeOH 1.000 Sn++ log K a= -12.3900 b= 0.0 * Table 4 * log K2 int = 12.39, value negated * Estimated using LFER in Fig. 3 >(g)FeOPd+ charge= 1 mole wt.= 178.2664 g 3 species in reaction 1.000 >(g)FeOH -1.000 H+ 1.000 Pd++ log K a= -6.1900 b= 0.0 * Table 4 * log K1 int = 6.19, value negated * Estimated using LFER in Fig. 2 >(g)FeOHPd++ charge= 2 mole wt.= 179.2743 g 2 species in reaction 1.000 >(g)FeOH 1.000 Pd++ log K a= -13.6400 b= 0.0 * Table 4 * log K2 int = 13.64, value negated * Estimated using LFER in Fig. 3 >(g)FeHSO3 charge= 0 mole wt.= 136.9171 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 SO3-- 2.000 H+ log K a= -19.8800 b= 0.0 * Table 8 * log K1 int = 19.88, value negated * Estimated using LFER in Fig. 7 >(g)FeSO3- charge= -1 mole wt.= 135.9092 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 SO3-- 1.000 H+ log K a= -12.8700 b= 0.0 * Table 8 * log K2 int = 12.87, value negated * Estimated using LFER in Fig. 8 >(g)FeHSeO3 charge= 0 mole wt.= 183.8131 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 SeO3-- 2.000 H+ log K a= -11.6500 b= 0.0 * Table 8 * log K1 int = 11.65, value negated * Estimated using LFER in Fig. 7 >(g)FeHSiO3 charge= 0 mole wt.= 132.9386 g 4 species in reaction 1.000 >(g)FeOH -2.000 H2O 1.000 H2SiO4-- 2.000 H+ log K a= -30.4200 b= 0.0 * Table 8 * log K1 int = 30.42, value negated * Estimated using LFER in Fig. 7 * * Note, thermo.tdat does not contain species SiO3--, * so reaction written assuming H2SiO4-- is equivalent, using * log K = 0 for reaction SiO3-- + H2O = H2SiO4--. * * >(g)FeHSiO3 + H2O = >(g)FeOH + SiO3-- + 2 H+ * log K = -30.42 * * SiO3-- + H2O = H2SiO4-- * log K = 0 * * >(g)FeHSiO3 + 2 H2O = >(g)FeOH + H2SiO4-- + 2 H+ * log K = -30.42 >(g)FeSiO3- charge= -1 mole wt.= 131.9307 g 4 species in reaction 1.000 >(g)FeOH -2.000 H2O 1.000 H2SiO4-- 1.000 H+ log K a= -22.3100 b= 0.0 * Table 8 * log K2 int = 22.31, value negated * Estimated using LFER in Fig. 8 * * Note, thermo.tdat does not contain species SiO3--, * so reaction written assuming H2SiO4-- is equivalent, using * log K = 0 for reaction SiO3-- + H2O = H2SiO4--. * * >(g)FeSiO3- + H2O = >(g)FeOH + SiO3-- + H+ * log K = -22.31 * * SiO3-- + H2O = H2SiO4-- * log K = 0 * * >(g)FeSiO3- + 2 H2O = >(g)FeOH + H2SiO4-- + H+ * log K = -22.31 >(g)FeHS2O3 charge= 0 mole wt.= 168.9811 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 S2O3-- 2.000 H+ log K a= -9.9500 b= 0.0 * Table 8 * log K1 int = 9.95, value negated * Estimated using LFER in Fig. 7 >(g)FeS2O3- charge= -1 mole wt.= 167.9732 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 S2O3-- 1.000 H+ log K a= -3.9700 b= 0.0 * Table 8 * log K2 int = 3.97, value negated * Estimated using LFER in Fig. 8 >(g)FeHWO4 charge= 0 mole wt.= 304.7025 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 WO4-- 2.000 H+ log K a= -14.1200 b= 0.0 * Table 8 * log K1 int = 14.12, value negated * Estimated using LFER in Fig. 7 >(g)FeWO4- charge= -1 mole wt.= 303.6946 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 WO4-- 1.000 H+ log K a= -7.7000 b= 0.0 * Table 8 * log K2 int = 7.70, value negated * Estimated using LFER in Fig. 8 >(g)FeHMoO4 charge= 0 mole wt.= 216.7925 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 MoO4-- 2.000 H+ log K a= -14.6500 b= 0.0 * Table 8 * log K1 int = 14.65, value negated * Estimated using LFER in Fig. 7 >(g)FeMoO4- charge= -1 mole wt.= 215.7846 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 MoO4-- 1.000 H+ log K a= -8.1800 b= 0.0 * Table 8 * log K2 int = 8.18, value negated * Estimated using LFER in Fig. 8 >(g)FeOH2SbO(OH)4 charge= 0 mole wt.= 279.6408 g 4 species in reaction 1.000 >(g)FeOH 1.000 Sb(OH)6- 1.000 H+ -1.000 H2O log K a= -11.9400 b= 0.0 * Table 8 * log K1 int = 11.94, value negated * Estimated using LFER in Fig. 7 * * Note, thermo_minteq.tdat does not contain species SbO(OH)4-, * so reaction written assuming Sb(OH)6- is equivalent, using * log K = 0 for reaction Sb(OH)4- + H2O = Sb(OH)6-. * * >(g)FeOH2SbO(OH)4 = >(g)FeOH + SbO(OH)4- + H+ * log K = -11.94 * * Sb(OH)4- + H2O = Sb(OH)6- * log K = 0 * * >(g)FeOH2SbO(OH)4 + H2O = >(g)FeOH + Sb(OH)6- + H+ * log K = -11.94 >(g)FeOHSbO(OH)4- charge= -1 mole wt.= 278.6329 g 3 species in reaction 1.000 >(g)FeOH 1.000 Sb(OH)6- -1.000 H2O log K a= -5.7500 b= 0.0 * Table 8 * log K2 int = 5.75, value negated * Estimated using LFER in Fig. 8 * * Note, thermo_minteq.tdat does not contain species SbO(OH)4-, * so reaction written assuming Sb(OH)6- is equivalent, using * log K = 0 for reaction Sb(OH)4- + H2O = Sb(OH)6-. * * >(g)FeOHSbO(OH)4- = >(g)FeOH + SbO(OH)4- * log K = -5.75 * * Sb(OH)4- + H2O = Sb(OH)6- * log K = 0 * * >(g)FeOHSbO(OH)4- + H2O = >(g)FeOH + Sb(OH)6- * log K = -5.75 >(g)FeOH2OCN charge= 0 mole wt.= 115.8793 g 3 species in reaction 1.000 >(g)FeOH 1.000 OCN- 1.000 H+ log K a= -13.3000 b= 0.0 * Table 8 * log K1 int = 13.30, value negated * Estimated using LFER in Fig. 7 >(g)FeOHOCN- charge= -1 mole wt.= 114.8714 g 2 species in reaction 1.000 >(g)FeOH 1.000 OCN- log K a= -6.9700 b= 0.0 * Table 8 * log K2 int = 6.97, value negated * Estimated using LFER in Fig. 8 >(g)FeOH2SCN charge= 0 mole wt.= 131.9439 g 3 species in reaction 1.000 >(g)FeOH 1.000 SCN- 1.000 H+ log K a= -8.7000 b= 0.0 * Table 8 * log K1 int = 8.70, value negated * Estimated using LFER in Fig. 7 >(g)FeOHSCN- charge= -1 mole wt.= 130.9360 g 2 species in reaction 1.000 >(g)FeOH 1.000 SCN- log K a= -2.8500 b= 0.0 * Table 8 * log K2 int = 2.85, value negated * Estimated using LFER in Fig. 8 >(g)FeOH2CN charge= 0 mole wt.= 99.8799 g 3 species in reaction 1.000 >(g)FeOH 1.000 CN- 1.000 H+ log K a= -23.4800 b= 0.0 * Table 8 * log K1 int = 23.48, value negated * Estimated using LFER in Fig. 7 >(g)FeOHCN- charge= -1 mole wt.= 98.8720 g 2 species in reaction 1.000 >(g)FeOH 1.000 CN- log K a= -16.1000 b= 0.0 * Table 8 * log K2 int = 16.10, value negated * Estimated using LFER in Fig. 8 >(g)FeH(Oxalate) charge= 0 mole wt.= 144.8745 g 4 species in reaction 1.000 >(g)FeOH -1.000 H2O 1.000 Oxalate-- 2.000 H+ log K a= 14.7000 b= 0.0 * Table 8 * log K1 int = -14.7, value negated * Estimated using LFER in Fig. 7 -end-