Chemical Properties of «beta»-Alanine, N-hexyloxycarbonyl-, hexyl ester

InChI

InChI=1S/C16H31NO4/c1-3-5-7-9-13-20-15(18)11-12-17-16(19)21-14-10-8-6-4-2/h3-14H2,1-2H3,(H,17,19)

InChI Key

AKHWUAIORNGQKP-UHFFFAOYSA-N

Formula

C16H31NO4

SMILES

CCCCCCOC(=O)CCNC(=O)OCCCCCC

Molecular Weight¹

301.42

• 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	0.9723		Relay (1.0) Calculated Property
ΔfG°	-294.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-994.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.87	kJ/mol	Joback Calculated Property
ΔvapH°	97.54	kJ/mol	Relay (1.0) Calculated Property
IE	9.35	eV	Relay (1.0) Calculated Property
log10WS	-3.94		Relay (1.0) Calculated Property
logPoct/wat	3.807		Crippen Calculated Property
McVol	261.160	ml/mol	McGowan Calculated Property
Pc	1425.07	kPa	Joback Calculated Property
Inp	[2150.00; 2150.00]
Inp	2150.00		NIST
Inp	2150.00		NIST
Tboil	598.87	K	Relay (1.0) Calculated Property
Tc	788.77	K	Relay (1.0) Calculated Property
Tfus	272.75	K	Relay (1.0) Calculated Property
Vc	1.000	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[794.81; 878.83]	J/mol×K	[768.23; 949.61]
Cp,gas	794.81	J/mol×K	768.23	Joback Calculated Property
Cp,gas	811.01	J/mol×K	798.46	Joback Calculated Property
Cp,gas	826.31	J/mol×K	828.69	Joback Calculated Property
Cp,gas	840.73	J/mol×K	858.92	Joback Calculated Property
Cp,gas	854.29	J/mol×K	889.15	Joback Calculated Property
Cp,gas	866.98	J/mol×K	919.38	Joback Calculated Property
Cp,gas	878.83	J/mol×K	949.61	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-hexyloxycarbonyl-, hexyl ester.

Sources

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

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