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Experimental data for molecule 108

Basic Information

MolID PubChemID Name PhrName Formula Mol Weight (g/mol) Charge CAS InChiKey SMILES IUPAC Name
108 996 Phenol C6H6O 94.113 0 108-95-2 ISWSIDIOOBJBQZ-UHFFFAOYSA-N C1=CC=C(C=C1)O phenol


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
108 Phenol Hg2+ logK ML M; L 25 1.0 None 8.23 04MSM
108 Phenol Hg2+ logK ML2 M; L; L 25 1.0 None 15.75 04MSM


Solvation Free Energy

MolID Name ΔGsolv (kcal/mol) Reference
108 Phenol -6.61 06RACK
108 Phenol -6.62 12MNSol
108 Phenol -6.62 09MCT
108 Phenol -6.6 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
108 Phenol HL 9.99 25.0 None 17CRC0525 None
108 Phenol HL 9.997 25 0.0 None 04MSM -5.57 27.1 04MSM
108 Phenol HL 9.79 25 0.1 None 04MSM -5.88 25.0 04MSM
108 Phenol HL 9.64 25 0.5 None 04MSM None
108 Phenol HL 9.82 25 1.0 None 04MSM -6.49 23.2 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
06RACK Rizzo et al., J. Chem. Theory Comput., 2006, 2(1) 128-139.
09MCT Marenich et al., J. Phys. Chem. B, 2009, 113 (18) 6378-6396.