Chemical Properties of «gamma»-Aminobutyric acid, N-isobutoxycarbonyl-, hexyl ester

InChI

InChI=1S/C15H29NO4/c1-4-5-6-7-11-19-14(17)9-8-10-16-15(18)20-12-13(2)3/h13H,4-12H2,1-3H3,(H,16,18)

InChI Key

PMYXWNLDNNSWBB-UHFFFAOYSA-N

Formula

C15H29NO4

SMILES

CCCCCCOC(=O)CCCNC(=O)OCC(C)C

Molecular Weight¹

287.40

Other Names

• .gama.-Aminobutyric acid, N-isobutoxycarbonyl-, hexyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-990.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.92	kJ/mol	Joback Calculated Property
ΔvapH°	89.78	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.38		Relay (1.0) Calculated Property
logPoct/wat	3.272		Crippen Calculated Property
McVol	247.070	ml/mol	McGowan Calculated Property
Pc	1449.04	kPa	Joback Calculated Property
Inp	[2061.00; 2061.00]
Inp	2061.00		NIST
Inp	2061.00		NIST
Tboil	592.61	K	Relay (1.0) Calculated Property
Tc	772.20	K	Relay (1.0) Calculated Property
Tfus	263.40	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[372.23; 846.84]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.71790e+01
Coefficient B			1.40136e+00
Coefficient C			-6.54800e-04
Coefficient D			6.31000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	372.23	J/mol×K	273.00	Calculated Property
Cp,gas	453.79	J/mol×K	353.78	Calculated Property
Cp,gas	527.67	J/mol×K	434.56	Calculated Property
Cp,gas	594.09	J/mol×K	515.33	Calculated Property
Cp,gas	653.23	J/mol×K	596.11	Calculated Property
Cp,gas	705.30	J/mol×K	676.89	Calculated Property
Cp,gas	750.49	J/mol×K	757.67	Calculated Property
Cp,gas	789.02	J/mol×K	838.44	Calculated Property
Cp,gas	821.06	J/mol×K	919.22	Calculated Property
Cp,gas	846.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to «gamma»-Aminobutyric acid, N-isobutoxycarbonyl-, hexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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