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

InChI

InChI=1S/C15H29NO3/c1-3-5-7-9-13-19-15(18)11-12-16-14(17)10-8-6-4-2/h3-13H2,1-2H3,(H,16,17)

InChI Key

FOTFIIGLERIXMU-UHFFFAOYSA-N

Formula

C15H29NO3

SMILES

CCCCCCOC(=O)CCNC(=O)CCCCC

Molecular Weight¹

271.40

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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).
• 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
ΔfG°	-198.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-656.84	kJ/mol	Joback Calculated Property
ΔfusH°	44.09	kJ/mol	Joback Calculated Property
ΔvapH°	71.32	kJ/mol	Joback Calculated Property
log10WS	-3.93		Crippen Calculated Property
logPoct/wat	3.196		Crippen Calculated Property
McVol	241.200	ml/mol	McGowan Calculated Property
Pc	1554.90	kPa	Joback Calculated Property
Inp	[2071.00; 2071.00]
Inp	2071.00		NIST
Inp	2071.00		NIST
Tboil	722.93	K	Joback Calculated Property
Tc	902.08	K	Joback Calculated Property
Tfus	433.56	K	Joback Calculated Property
Vc	0.941	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[707.90; 791.98]	J/mol×K	[722.93; 902.08]
Cp,gas	707.90	J/mol×K	722.93	Joback Calculated Property
Cp,gas	723.89	J/mol×K	752.79	Joback Calculated Property
Cp,gas	739.06	J/mol×K	782.65	Joback Calculated Property
Cp,gas	753.44	J/mol×K	812.50	Joback Calculated Property
Cp,gas	767.04	J/mol×K	842.36	Joback Calculated Property
Cp,gas	779.88	J/mol×K	872.22	Joback Calculated Property
Cp,gas	791.98	J/mol×K	902.08	Joback Calculated Property

Similar Compounds

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

Sources

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

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