Experimental data for molecule 76

Basic Information

MolID PubChemID Name PhrName Formula Mol Weight (g/mol) Charge CAS InChiKey SMILES IUPAC Name
76 980 4-Nitrophenol C6H5NO3 139.11 0 100-02-7 BTJIUGUIPKRLHP-UHFFFAOYSA-N C1=CC(=CC=C1[N+](=O)[O-])O 4-nitrophenol


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
76 4-Nitrophenol Hg2+ logK ML M; L 25 1.0 NaClO4 6.29 04MSM
76 4-Nitrophenol Hg2+ logβ ML2 M; L; L 25 1.0 NaClO4 12.34 04MSM


Solvation Free Energy

MolID Name ΔGsolv (kcal/mol) Reference
76 4-Nitrophenol -10.64 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
76 4-Nitrophenol HL 7.15 25.0 None 17CRC0525 -4.64 17.1 04MSM
76 4-Nitrophenol HL 6.96 25 0.1 None 04MSM -4.8 15.8 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.
04MSM Martell, A. E.; Smith, R. M.; Motekaitis, R. J., Database 46: NIST Critically Selected Stability Constants of Metal Complexes, Version 8