Chemical Properties of DL-3-Aminobutanoic acid, N-hexyloxycarbonyl-, hexyl ester

InChI

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

InChI Key

BZDDEXPMKHDDOQ-UHFFFAOYSA-N

Formula

C17H33NO4

SMILES

CCCCCCOC(=O)CC(C)NC(=O)OCCCCCC

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	-1024.94	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.10	kJ/mol	Joback Calculated Property
ΔvapH°	97.87	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.04		Relay (1.0) Calculated Property
logPoct/wat	4.195		Crippen Calculated Property
McVol	275.250	ml/mol	McGowan Calculated Property
Pc	1258.37	kPa	Joback Calculated Property
Inp	[2133.00; 2133.00]
Inp	2133.00		NIST
Inp	2133.00		NIST
Tboil	580.82	K	Relay (1.0) Calculated Property
Tc	790.57	K	Relay (1.0) Calculated Property
Tfus	274.29	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[838.81; 926.09]	J/mol×K	[754.73; 933.30]
Cp,gas	838.81	J/mol×K	754.73	Joback Calculated Property
Cp,gas	855.78	J/mol×K	784.49	Joback Calculated Property
Cp,gas	871.77	J/mol×K	814.25	Joback Calculated Property
Cp,gas	886.78	J/mol×K	844.01	Joback Calculated Property
Cp,gas	900.83	J/mol×K	873.78	Joback Calculated Property
Cp,gas	913.93	J/mol×K	903.54	Joback Calculated Property
Cp,gas	926.09	J/mol×K	933.30	Joback Calculated Property

Similar Compounds

Find more compounds similar to DL-3-Aminobutanoic acid, N-hexyloxycarbonyl-, hexyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.