Chemical Properties of Isonipecotic acid, N-(2-chlorobenzoyl)-, dodecyl ester

InChI

InChI=1S/C25H38ClNO3/c1-2-3-4-5-6-7-8-9-10-13-20-30-25(29)21-16-18-27(19-17-21)24(28)22-14-11-12-15-23(22)26/h11-12,14-15,21H,2-10,13,16-20H2,1H3

InChI Key

JWIJOPAEBWCDKF-UHFFFAOYSA-N

Formula

C25H38ClNO3

SMILES

CCCCCCCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1

Molecular Weight¹

436.03

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-714.68	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	125.22	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.60		Relay (1.0) Calculated Property
logPoct/wat	6.656		Crippen Calculated Property
McVol	359.720	ml/mol	McGowan Calculated Property
Pc	722.41	kPa	Relay (1.0-beta) Calculated Property
Inp	[3471.00; 3471.00]
Inp	3471.00		NIST
Inp	3471.00		NIST
Tboil	709.66	K	Relay (1.0) Calculated Property
Tfus	327.89	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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-(2-chlorobenzoyl)-, dodecyl 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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