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

InChI

InChI=1S/C28H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-32-28(31)26-19-21-29(22-20-26)27(30)24-25(2)3/h25-26H,4-24H2,1-3H3

InChI Key

YYCXSTIDIHYRJT-UHFFFAOYSA-N

Formula

C28H53NO3

SMILES

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

Molecular Weight¹

451.73

• 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	-6.69		Relay (1.0) Calculated Property
logPoct/wat	7.686		Crippen Calculated Property
McVol	413.510	ml/mol	McGowan Calculated Property
Inp	[3436.00; 3436.00]
Inp	3436.00		NIST
Inp	3436.00		NIST
Tboil	676.37	K	Relay (1.0) Calculated Property
Tfus	327.81	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)-, heptadecyl 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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