Chemical Properties of Isonipecotic acid, N-(3-methylbenzoyl)-, heptyl ester

InChI

InChI=1S/C21H31NO3/c1-3-4-5-6-7-15-25-21(24)18-11-13-22(14-12-18)20(23)19-10-8-9-17(2)16-19/h8-10,16,18H,3-7,11-15H2,1-2H3

InChI Key

VOUQHUMMMUERDX-UHFFFAOYSA-N

Formula

C21H31NO3

SMILES

CCCCCCCOC(=O)C1CCN(C(=O)c2cccc(C)c2)CC1

Molecular Weight¹

345.48

• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Isonipecotic acid, N-(3-methylbenzoyl)-, heptyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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