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

InChI

InChI=1S/C16H21NO3/c1-3-20-16(19)13-7-9-17(10-8-13)15(18)14-6-4-5-12(2)11-14/h4-6,11,13H,3,7-10H2,1-2H3

InChI Key

BZBCAUBBMRPKMF-UHFFFAOYSA-N

Formula

C16H21NO3

SMILES

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

Molecular Weight¹

275.34

• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	8.55	eV	Relay (1.0) Calculated Property
logPoct/wat	2.410		Crippen Calculated Property
McVol	220.670	ml/mol	McGowan Calculated Property
Inp	[2336.00; 2336.00]
Inp	2336.00		NIST
Inp	2336.00		NIST
Tboil	646.08	K	Relay (1.0) Calculated Property
Tfus	325.50	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, 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)-, ethyl 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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