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Experimental data for molecule 123

Basic Information

MolID PubChemID Name PhrName Formula Mol Weight (g/mol) Charge CAS InChiKey SMILES IUPAC Name
123 795 Imidazole C3H4N2 68.079 0 288-32-4 RAXXELZNTBOGNW-UHFFFAOYSA-N C1=CN=CN1 1H-imidazole


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
123 Imidazole Hg2+ logK ML M; L 25 3.0 NaClO4 9.18 -18 -18 04MSM
123 Imidazole Hg2+ logK ML2 M; L; L 25 0.1 None 16.83 04MSM
123 Imidazole Hg2+ logK ML2 M; L; L 25 0.5 None -26 04MSM
123 Imidazole Hg2+ logK ML2 M; L; L 25 3.0 NaClO4 18.19 -4 04MSM
123 Imidazole Hg2+ logK ML(OH) MOHL; H 25 3.0 NaClO4 1.54 -6 04MSM
123 Imidazole Hg2+ logK ML(OH) MOHL; H 25 0.5 None -4 04MSM


Solvation Free Energy

MolID Name ΔGsolv (kcal/mol) Reference
123 Imidazole -9.81 12MNSol
123 Imidazole -9.63 13FreeSolv


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
123 Imidazole HL 6.99 25.0 None 17CRC0525 None
123 Imidazole HL6 14.5 25 0.0 None 04MSM -14.6 17.3 04MSM
123 Imidazole HL6 14.3 25 0.5 None 04MSM -14.9 15.4 04MSM


References

RefID Reference
17CRC0525 "Dissociation Constants of Organic Acids and Bases," in CRC Handbook of Chemistry and Physics, 97th Edition (Internet Version 2017), W. M. Haynes, ed., CRC Press/Taylor & Francis, Boca Raton, FL.
13FreeSolv David L. Mobley, Experimental and Calculated Small Molecule Hydration Free Energies. eScholarship. Version 0.32.
12MNSol Marenich et al., Minnesota Solvation Database-version 2012.
04MSM Martell, A. E.; Smith, R. M.; Motekaitis, R. J., Database 46: NIST Critically Selected Stability Constants of Metal Complexes, Version 8