Chemical Properties of «beta»-Alanine, N-(2-chlorobenzoyl)-, ethyl ester

InChI

InChI=1S/C12H14ClNO3/c1-2-17-11(15)7-8-14-12(16)9-5-3-4-6-10(9)13/h3-6H,2,7-8H2,1H3,(H,14,16)

InChI Key

SLITWDDTDLXMJU-UHFFFAOYSA-N

Formula

C12H14ClNO3

SMILES

CCOC(=O)CCNC(=O)c1ccccc1Cl

Molecular Weight¹

255.70

• 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°	-132.44	kJ/mol	Joback Calculated Property
ΔfH°gas	-385.60	kJ/mol	Joback Calculated Property
ΔfusH°	34.17	kJ/mol	Joback Calculated Property
ΔvapH°	71.97	kJ/mol	Joback Calculated Property
log10WS	-3.04		Crippen Calculated Property
logPoct/wat	2.023		Crippen Calculated Property
McVol	187.410	ml/mol	McGowan Calculated Property
Pc	2579.34	kPa	Joback Calculated Property
Inp	[2047.00; 2047.00]
Inp	2047.00		NIST
Inp	2047.00		NIST
Tboil	723.38	K	Joback Calculated Property
Tc	940.06	K	Joback Calculated Property
Tfus	468.61	K	Joback Calculated Property
Vc	0.714	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[486.38; 546.86]	J/mol×K	[723.38; 940.06]
Cp,gas	486.38	J/mol×K	723.38	Joback Calculated Property
Cp,gas	498.57	J/mol×K	759.49	Joback Calculated Property
Cp,gas	509.88	J/mol×K	795.61	Joback Calculated Property
Cp,gas	520.34	J/mol×K	831.72	Joback Calculated Property
Cp,gas	529.98	J/mol×K	867.84	Joback Calculated Property
Cp,gas	538.81	J/mol×K	903.95	Joback Calculated Property
Cp,gas	546.86	J/mol×K	940.06	Joback Calculated Property

Similar Compounds

Find more compounds similar to «beta»-Alanine, N-(2-chlorobenzoyl)-, ethyl ester.

Sources

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

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