Chemical Properties of «beta»-Alanine, N-(4-ethylbenzoyl)-, butyl ester

InChI

InChI=1S/C16H23NO3/c1-3-5-12-20-15(18)10-11-17-16(19)14-8-6-13(4-2)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H,17,19)

InChI Key

FRJBNHLVHAKPLA-UHFFFAOYSA-N

Formula

C16H23NO3

SMILES

CCCCOC(=O)CCNC(=O)c1ccc(CC)cc1

Molecular Weight¹

277.36

• 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).
• 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
ΔfG°	-86.83	kJ/mol	Joback Calculated Property
ΔfH°gas	-452.42	kJ/mol	Joback Calculated Property
ΔfusH°	40.33	kJ/mol	Joback Calculated Property
ΔvapH°	76.49	kJ/mol	Joback Calculated Property
log10WS	-3.99		Crippen Calculated Property
logPoct/wat	2.712		Crippen Calculated Property
McVol	231.530	ml/mol	McGowan Calculated Property
Pc	1864.33	kPa	Joback Calculated Property
Inp	[2329.00; 2329.00]
Inp	2329.00		NIST
Inp	2329.00		NIST
Tboil	777.47	K	Joback Calculated Property
Tc	981.54	K	Joback Calculated Property
Tfus	483.77	K	Joback Calculated Property
Vc	0.888	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[676.89; 751.49]	J/mol×K	[777.47; 981.54]
Cp,gas	676.89	J/mol×K	777.47	Joback Calculated Property
Cp,gas	691.69	J/mol×K	811.48	Joback Calculated Property
Cp,gas	705.50	J/mol×K	845.49	Joback Calculated Property
Cp,gas	718.36	J/mol×K	879.50	Joback Calculated Property
Cp,gas	730.30	J/mol×K	913.51	Joback Calculated Property
Cp,gas	741.33	J/mol×K	947.53	Joback Calculated Property
Cp,gas	751.49	J/mol×K	981.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(4-ethylbenzoyl)-, butyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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