Chemical Properties of Isonipecotic acid, N-(3-methylbutyryl)-, hexadecyl ester

InChI

InChI=1S/C27H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-27(30)25-18-20-28(21-19-25)26(29)23-24(2)3/h24-25H,4-23H2,1-3H3

InChI Key

OBOFWDUNCIRFIH-UHFFFAOYSA-N

Formula

C27H51NO3

SMILES

CCCCCCCCCCCCCCCCOC(=O)C1CCN(C(=O)CC(C)C)CC1

Molecular Weight¹

437.70

• log₁₀WS : Log10 of Water solubility in mol/l.
• 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
log10WS	-6.35		Relay (1.0) Calculated Property
logPoct/wat	7.296		Crippen Calculated Property
McVol	399.420	ml/mol	McGowan Calculated Property
Inp	[3328.00; 3328.00]
Inp	3328.00		NIST
Inp	3328.00		NIST
Tboil	669.94	K	Relay (1.0) Calculated Property
Tfus	326.15	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, 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-methylbutyryl)-, hexadecyl 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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