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

• 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	-1059.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.05	kJ/mol	Joback Calculated Property
ΔvapH°	93.53	kJ/mol	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	1272.78	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	776.37	K	Relay (1.0) Calculated Property
Tfus	249.13	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	[414.03; 951.10]	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			3.19970e+01
Coefficient B			1.60320e+00
Coefficient C			-7.70000e-04
Coefficient D			8.59000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	414.03	J/mol×K	273.00	Calculated Property
Cp,gas	506.60	J/mol×K	353.78	Calculated Property
Cp,gas	590.32	J/mol×K	434.56	Calculated Property
Cp,gas	665.45	J/mol×K	515.33	Calculated Property
Cp,gas	732.26	J/mol×K	596.11	Calculated Property
Cp,gas	791.03	J/mol×K	676.89	Calculated Property
Cp,gas	842.02	J/mol×K	757.67	Calculated Property
Cp,gas	885.52	J/mol×K	838.44	Calculated Property
Cp,gas	921.79	J/mol×K	919.22	Calculated Property
Cp,gas	951.10	J/mol×K	1000.00	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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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