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

InChI

InChI=1S/C17H33NO4/c1-4-5-6-7-8-9-13-21-16(19)11-10-12-18-17(20)22-14-15(2)3/h15H,4-14H2,1-3H3,(H,18,20)

InChI Key

IGCLBTGBGRFGJB-UHFFFAOYSA-N

Formula

C17H33NO4

SMILES

CCCCCCCCOC(=O)CCCNC(=O)OCC(C)C

Molecular Weight¹

315.45

Other Names

• .gama.-Aminobutyric acid, N-isobutoxycarbonyl-, octyl 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	-1028.78	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.10	kJ/mol	Joback Calculated Property
ΔvapH°	96.85	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.12		Relay (1.0) Calculated Property
logPoct/wat	4.053		Crippen Calculated Property
McVol	275.250	ml/mol	McGowan Calculated Property
Pc	1258.37	kPa	Joback Calculated Property
Inp	[2256.00; 2256.00]
Inp	2256.00		NIST
Inp	2256.00		NIST
Tboil	608.37	K	Relay (1.0) Calculated Property
Tc	792.03	K	Relay (1.0) Calculated Property
Tfus	272.61	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	[414.66; 950.02]	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			3.53610e+01
Coefficient B			1.59136e+00
Coefficient C			-7.63600e-04
Coefficient D			8.69000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	414.66	J/mol×K	273.00	Calculated Property
Cp,gas	506.63	J/mol×K	353.78	Calculated Property
Cp,gas	589.83	J/mol×K	434.56	Calculated Property
Cp,gas	664.55	J/mol×K	515.33	Calculated Property
Cp,gas	731.05	J/mol×K	596.11	Calculated Property
Cp,gas	789.62	J/mol×K	676.89	Calculated Property
Cp,gas	840.53	J/mol×K	757.67	Calculated Property
Cp,gas	884.05	J/mol×K	838.44	Calculated Property
Cp,gas	920.45	J/mol×K	919.22	Calculated Property
Cp,gas	950.02	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

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