Chemical Properties of Isonipecotic acid, N-benzoyl-, octyl ester

InChI

InChI=1S/C21H31NO3/c1-2-3-4-5-6-10-17-25-21(24)19-13-15-22(16-14-19)20(23)18-11-8-7-9-12-18/h7-9,11-12,19H,2-6,10,13-17H2,1H3

InChI Key

CJFKDDPXNPSSFU-UHFFFAOYSA-N

Formula

C21H31NO3

SMILES

CCCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2)CC1

Molecular Weight¹

345.48

• ω : Acentric Factor.
• IE : Ionization energy (eV).
• 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

Property	Value	Unit	Source
ω	0.8866		Relay (1.0) Calculated Property
IE	8.84	eV	Relay (1.0) Calculated Property
log10WS	-4.76		Relay (1.0) Calculated Property
logPoct/wat	4.442		Crippen Calculated Property
McVol	291.120	ml/mol	McGowan Calculated Property
Pc	1121.27	kPa	Relay (1.0-beta) Calculated Property
Inp	[2879.00; 2879.00]
Inp	2879.00		NIST
Inp	2879.00		NIST
Tboil	676.71	K	Relay (1.0) Calculated Property
Tc	904.57	K	Relay (1.0) Calculated Property
Tfus	319.65	K	Relay (1.0) Calculated Property
Vc	1.067	m3/kmol	Relay (1.0) Calculated Property

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