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Experimental data for molecule 134

Basic Information

MolID PubChemID Name PhrName Formula Mol Weight (g/mol) Charge CAS InChiKey SMILES IUPAC Name
134 5852 Penicillamine; 3-Mercapto-D-valine C5H11NO2S 149.208 0 52-67-5 VVNCNSJFMMFHPL-VKHMYHEASA-N CC(C)(C(C(=O)O)N)S (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid


Stability Constants

MolID Name Metal Constant Species Reactants T (°C) Ionic Strength (M) Electrolyte logβ (or logK) ΔrH° (kcal/mol) ΔrS° (kcal/mol) ΔrG° (kcal/mol) Ref. for Thermal Dynamics Data
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logβ ML M; L 25 0.0 NaI 32.55 11CFFS
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logβ MLH M; L; H 25 0.0 NaI 42.50 11CFFS
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logβ MLH2 M; L; H; H 25 0.0 NaI 44.51 11CFFS
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logβ ML2 M; L; L 25 0.0 NaI 44.63 11CFFS
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logβ ML2H M; L; L; H 25 0.0 NaI 53.59 11CFFS
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logβ ML2H2 M; L; L; H; H 25 0.0 NaI 60.84 11CFFS
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logK ML M; L 25 0.1 None 18.8 04MSM
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logK ML2 M; L; L 25 0.1 None 24.9 04MSM
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logK ML M; L; L; H 25 0.1 None 2.12 04MSM
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logβ ML3H3 M; L; L; L; H; H; H; 25 0.5 NaClO4 72.43 99K-SP
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logβ ML2H2 M; L; L; H; H 25 0.5 NaClO4 53.02 99K-SP
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logβ ML M; L 25 0.1 NaClO4 38.3 80CJ
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logβ ML2 M; L; L 25 0.1 NaClO4 44.4 80CJ
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logβ ML M; L 25 0.1 KNO3 16.15 64LM
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logβ ML M; L 25 0.15 KNO3 17.5 62KR
134 Penicillamine; 3-Mercapto-D-valine Hg2+ logβ ML M; L; L 25 0.15 KNO3 23.50 62KR


Solvation Free Energy

MolID Name ΔGsolv (kcal/mol) Reference


pKa

MolID Name Species pKa T (°C) Ionic Strength (M) Electrolyte Ref. for pKa ΔrH° (kcal/mol) ΔrS° (kcal/mol) ΔrG° (kcal/mol) Ref. for Thermal Dynamics Data
134 Penicillamine; 3-Mercapto-D-valine HL 10.67 25 0.1 None 04MSM None
134 Penicillamine; 3-Mercapto-D-valine HL 10.42 25 0.5 None 04MSM None
134 Penicillamine; 3-Mercapto-D-valine HL 10.50 25 1.0 NaCl 04MSM None
134 Penicillamine; 3-Mercapto-D-valine H2L 7.96 25 0.1 None 04MSM None
134 Penicillamine; 3-Mercapto-D-valine H2L 7.88 25 0.5 None 04MSM None
134 Penicillamine; 3-Mercapto-D-valine H2L 8.01 25 1.0 NaCl 04MSM None
134 Penicillamine; 3-Mercapto-D-valine H3L 1.9 25 0.1 None 04MSM None
134 Penicillamine; 3-Mercapto-D-valine H3L 1.9 25 0.5 None 04MSM None
134 Penicillamine; 3-Mercapto-D-valine H3L 2.00 25 1.0 NaCl 04MSM None
134 Penicillamine; 3-Mercapto-D-valine HL 10.89 25 0.0 None 11CFFS None
134 Penicillamine; 3-Mercapto-D-valine H2L 8.04 25 0.0 None 11CFFS None
134 Penicillamine; 3-Mercapto-D-valine H3L 1.76 25 0.0 None 11CFFS None


References

RefID Reference
04MSM Martell, A. E.; Smith, R. M.; Motekaitis, R. J., Database 46: NIST Critically Selected Stability Constants of Metal Complexes, Version 8
11CFFS Cardiano, P.; Falcone, G.; Foti, C.; Sammartano, S. Sequestration of Hg2+ by Some Biologically Important Thiols, J. Chem. Eng. Data, 2011, 56, 4741.
99K-SP Koszegi-Szalai, H.; Paal, T. Equilibrium studies of mercury(II) complexes with penicillamine. Talanta 1999, 48, 393–402.
80CJ Casas, J.; Jones, M. Mercury(II) complexes with sulphydryl containing chelating agents: stability constant inconsistencies and their resolution. J. Inorg. Nucl. Chem. 1980, 42, 99–102.
64LM Lenz, G.; Martell, A. Metal chelates of some sulfur-containing amino acids. Biochemistry 1964, 3, 745–750.
62KR Kuchinkos, E.; Rosen, Y. Metal chelates of DL-penicillamine. Arch. Biochem. Biophys. 1962, 97, 370–372.