Chemical Properties of «beta»-Alanine, N-caproyl-, hexadecyl ester

InChI

InChI=1S/C25H49NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23-29-25(28)21-22-26-24(27)20-18-6-4-2/h3-23H2,1-2H3,(H,26,27)

InChI Key

AOPBQAXHUBWSPK-UHFFFAOYSA-N

Formula

C25H49NO3

SMILES

CCCCCCCCCCCCCCCCOC(=O)CCN=C(O)CCCCC

Molecular Weight¹

411.66

• 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_c : Critical Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-883.93	kJ/mol	Joback Calculated Property
ΔvapH°	100.47	kJ/mol	Joback Calculated Property
log10WS	-8.13		Crippen Calculated Property
logPoct/wat	7.938		Crippen Calculated Property
McVol	382.100	ml/mol	McGowan Calculated Property
Pc	780.25	kPa	Joback Calculated Property
Inp	[3286.00; 3286.00]
Inp	3286.00		NIST
Inp	3286.00		NIST
Tboil	1016.43	K	Joback Calculated Property
Tc	1262.66	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-caproyl-, hexadecyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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