Experimental data for molecule 37

Basic Information

MolID PubChemID Name PhrName Formula Mol Weight (g/mol) Charge CAS InChiKey SMILES IUPAC Name
37 7934 3-Methylaniline; m-Toluidine C7H9N 107.156 0 108-44-1 JJYPMNFTHPTTDI-UHFFFAOYSA-N CC1=CC(=CC=C1)N 3-methylaniline


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
37 3-Methylaniline; m-Toluidine -5.67 12MNSol


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
37 3-Methylaniline; m-Toluidine HL 4.71 25.0 None 17CRC0525 None
37 3-Methylaniline; m-Toluidine HL 4.712 25 0.0 None 04MSM -7.37 -3.2 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.
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