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

InChI

InChI=1S/C18H25NO3/c1-3-4-12-22-18(21)15-8-10-19(11-9-15)17(20)16-7-5-6-14(2)13-16/h5-7,13,15H,3-4,8-12H2,1-2H3

InChI Key

HIZAGOIXKJAHKQ-UHFFFAOYSA-N

Formula

C18H25NO3

SMILES

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

Molecular Weight¹

303.40

• ω : Acentric Factor.
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Ionization energy 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)-, butyl 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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