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

InChI

InChI=1S/C14H18ClNO3/c1-2-3-10-19-13(17)8-9-16-14(18)11-4-6-12(15)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,16,18)

InChI Key

GQSWAGGIXFHPKC-UHFFFAOYSA-N

Formula

C14H18ClNO3

SMILES

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

Molecular Weight¹

283.75

• 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	0.7796		Relay (1.0) Calculated Property
ΔfG°	-115.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-578.40	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.35	kJ/mol	Joback Calculated Property
ΔvapH°	97.72	kJ/mol	Relay (1.0) Calculated Property
IE	8.98	eV	Relay (1.0) Calculated Property
log10WS	-4.01		Relay (1.0) Calculated Property
logPoct/wat	2.803		Crippen Calculated Property
McVol	215.590	ml/mol	McGowan Calculated Property
Pc	2141.36	kPa	Joback Calculated Property
Inp	[2289.00; 2289.00]
Inp	2289.00		NIST
Inp	2289.00		NIST
Tboil	622.80	K	Relay (1.0) Calculated Property
Tc	840.17	K	Relay (1.0) Calculated Property
Tfus	325.30	K	Relay (1.0) Calculated Property
Vc	0.776	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[592.46; 657.26]	J/mol×K	[769.14; 980.40]
Cp,gas	592.46	J/mol×K	769.14	Joback Calculated Property
Cp,gas	605.49	J/mol×K	804.35	Joback Calculated Property
Cp,gas	617.60	J/mol×K	839.56	Joback Calculated Property
Cp,gas	628.80	J/mol×K	874.77	Joback Calculated Property
Cp,gas	639.13	J/mol×K	909.98	Joback Calculated Property
Cp,gas	648.61	J/mol×K	945.19	Joback Calculated Property
Cp,gas	657.26	J/mol×K	980.40	Joback Calculated Property

Similar Compounds

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

Sources

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

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