Chemical Properties of «beta»-Alanine, N-isobutyryl-, heptyl ester

InChI

InChI=1S/C14H27NO3/c1-4-5-6-7-8-11-18-13(16)9-10-15-14(17)12(2)3/h12H,4-11H2,1-3H3,(H,15,17)

InChI Key

ZTKFUAHTBBMCEA-UHFFFAOYSA-N

Formula

C14H27NO3

SMILES

CCCCCCCOC(=O)CCNC(=O)C(C)C

Molecular Weight¹

257.37

• 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°	-208.89	kJ/mol	Joback Calculated Property
ΔfH°gas	-641.48	kJ/mol	Joback Calculated Property
ΔfusH°	37.98	kJ/mol	Joback Calculated Property
ΔvapH°	68.71	kJ/mol	Joback Calculated Property
log10WS	-3.27		Crippen Calculated Property
logPoct/wat	2.662		Crippen Calculated Property
McVol	227.110	ml/mol	McGowan Calculated Property
Pc	1690.72	kPa	Joback Calculated Property
Inp	[1908.00; 1908.00]
Inp	1908.00		NIST
Inp	1908.00		NIST
Tboil	699.61	K	Joback Calculated Property
Tc	880.88	K	Joback Calculated Property
Tfus	407.29	K	Joback Calculated Property
Vc	0.878	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[652.56; 735.48]	J/mol×K	[699.61; 880.88]
Cp,gas	652.56	J/mol×K	699.61	Joback Calculated Property
Cp,gas	668.33	J/mol×K	729.82	Joback Calculated Property
Cp,gas	683.30	J/mol×K	760.03	Joback Calculated Property
Cp,gas	697.48	J/mol×K	790.25	Joback Calculated Property
Cp,gas	710.90	J/mol×K	820.46	Joback Calculated Property
Cp,gas	723.56	J/mol×K	850.67	Joback Calculated Property
Cp,gas	735.48	J/mol×K	880.88	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-isobutyryl-, heptyl ester.

Sources

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

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