Chemical Properties of DL-3-Aminobutanoic acid, N-(2-ethylhexyl)oxycarbonyl-, isobutyl ester

InChI

InChI=1S/C17H33NO4/c1-6-8-9-15(7-2)12-22-17(20)18-14(5)10-16(19)21-11-13(3)4/h13-15H,6-12H2,1-5H3,(H,18,20)

InChI Key

YDRRRHKNXVOBPT-UHFFFAOYSA-N

Formula

C17H33NO4

SMILES

CCCCC(CC)COC(=O)NC(C)CC(=O)OCC(C)C

Molecular Weight¹

315.45

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.8725		Relay (1.0) Calculated Property
ΔfG°	-293.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-1059.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.89	kJ/mol	Joback Calculated Property
ΔvapH°	92.05	kJ/mol	Relay (1.0) Calculated Property
IE	8.98	eV	Relay (1.0) Calculated Property
log10WS	-4.02		Relay (1.0) Calculated Property
logPoct/wat	3.907		Crippen Calculated Property
McVol	275.250	ml/mol	McGowan Calculated Property
Pc	1350.65	kPa	Joback Calculated Property
Inp	[2095.00; 2095.00]
Inp	2095.00		NIST
Inp	2095.00		NIST
Tboil	580.85	K	Relay (1.0) Calculated Property
Tc	771.69	K	Relay (1.0) Calculated Property
Tfus	251.59	K	Relay (1.0) Calculated Property
Vc	1.008	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[854.76; 941.62]	J/mol×K	[789.79; 976.92]
Cp,gas	854.76	J/mol×K	789.79	Joback Calculated Property
Cp,gas	871.73	J/mol×K	820.98	Joback Calculated Property
Cp,gas	887.68	J/mol×K	852.17	Joback Calculated Property
Cp,gas	902.64	J/mol×K	883.35	Joback Calculated Property
Cp,gas	916.60	J/mol×K	914.54	Joback Calculated Property
Cp,gas	929.59	J/mol×K	945.73	Joback Calculated Property
Cp,gas	941.62	J/mol×K	976.92	Joback Calculated Property

Similar Compounds

Find more compounds similar to DL-3-Aminobutanoic acid, N-(2-ethylhexyl)oxycarbonyl-, isobutyl ester.

Sources

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

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