Experimental data for molecule 39

Basic Information

MolID PubChemID Name PhrName Formula Mol Weight (g/mol) Charge CAS InChiKey SMILES IUPAC Name
39 11417 3,4-Dimethylpyridine; 3,4-Lutidine C7H9N 107.156 0 583-58-4 NURQLCJSMXZBPC-UHFFFAOYSA-N CC1=C(C=NC=C1)C 3,4-dimethylpyridine


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
39 3,4-Dimethylpyridine; 3,4-Lutidine -5.22 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
39 3,4-Dimethylpyridine; 3,4-Lutidine HL 6.46 25.0 None 17CRC0525 None
39 3,4-Dimethylpyridine; 3,4-Lutidine HL 6.47 25 0.0 None 04MSM None
39 3,4-Dimethylpyridine; 3,4-Lutidine HL 6.57 25 0.5 None 04MSM -7.48 5.0 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