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

InChI

InChI=1S/C22H33NO3/c1-3-4-5-6-7-8-16-26-22(25)19-12-14-23(15-13-19)21(24)20-11-9-10-18(2)17-20/h9-11,17,19H,3-8,12-16H2,1-2H3

InChI Key

RXUWFTGLIWMQAE-UHFFFAOYSA-N

Formula

C22H33NO3

SMILES

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

Molecular Weight¹

359.50

• 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)-, octyl 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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