Experimental data for molecule 75

Basic Information

MolID PubChemID Name PhrName Formula Mol Weight (g/mol) Charge CAS InChiKey SMILES IUPAC Name
75 7423 3-Nitroaniline C6H6N2O2 138.126 0 99-09-2 XJCVRTZCHMZPBD-UHFFFAOYSA-N C1=CC(=CC(=C1)[N+](=O)[O-])N 3-nitroaniline


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
75 3-Nitroaniline -8.84 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
75 3-Nitroaniline HL 2.46 25.0 None 17CRC0525 -5.2 -6.2 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.
04MSM Martell, A. E.; Smith, R. M.; Motekaitis, R. J., Database 46: NIST Critically Selected Stability Constants of Metal Complexes, Version 8