Experimental data for molecule 59

Basic Information

MolID PubChemID Name PhrName Formula Mol Weight (g/mol) Charge CAS InChiKey SMILES IUPAC Name
59 7416 Nitrobenzene C6H5NO2 123.111 0 98-95-3 LQNUZADURLCDLV-UHFFFAOYSA-N C1=CC=C(C=C1)[N+](=O)[O-] nitrobenzene


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
59 Nitrobenzene -4.12 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
59 Nitrobenzene HL 3.98 0.0 None 17CRC0525 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.