Experimental data for molecule 47

Basic Information

MolID PubChemID Name PhrName Formula Mol Weight (g/mol) Charge CAS InChiKey SMILES IUPAC Name
47 9707 2-Fluorophenol C6H5FO 112.103 0 367-12-4 HFHFGHLXUCOHLN-UHFFFAOYSA-N C1=CC=C(C(=C1)O)F 2-fluorophenol


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


Solvation Free Energy

MolID Name ΔGsolv (kcal/mol) Reference
47 2-Fluorophenol -5.29 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
47 2-Fluorophenol HL 8.73 25.0 None 17CRC0525 None
47 2-Fluorophenol HL 8.705 25 0.0 None 04MSM None
47 2-Fluorophenol HL 8.49 25 0.1 None 04MSM None


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