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Experimental data for molecule 105

Basic Information

MolID PubChemID Name PhrName Formula Mol Weight (g/mol) Charge CAS InChiKey SMILES IUPAC Name
105 7808 4-Bromophenol C6H5BrO 173.009 0 106-41-2 GZFGOTFRPZRKDS-UHFFFAOYSA-N C1=CC(=CC=C1O)Br 4-bromophenol


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
105 4-Bromophenol -7.13 12MNSol
105 4-Bromophenol -5.85 13FreeSolv
105 4-Bromophenol -7.13 06RACK
105 4-Bromophenol -7.13 09MCT


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
105 4-Bromophenol HL 9.37 25.0 None 17CRC0525 None
105 4-Bromophenol HL 9.347 25 0.0 None 04MSM -5.74 23.5 04MSM
105 4-Bromophenol HL 9.08 25 0.1 None 04MSM None
105 4-Bromophenol HL 9.02 25 0.5 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.
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.