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

InChI

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

InChI Key

VUQQMELHTPWSLV-UHFFFAOYSA-N

Formula

C14H18ClNO3

SMILES

CCCCOC(=O)CCNC(=O)c1ccccc1Cl

Molecular Weight¹

283.75

• ω : Acentric Factor.
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7766		Relay (1.0) Calculated Property
ΔfH°gas	-575.38	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.35	kJ/mol	Joback Calculated Property
ΔvapH°	93.90	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.74		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	[2257.00; 2257.00]
Inp	2257.00		NIST
Inp	2257.00		NIST
Tboil	614.21	K	Relay (1.0) Calculated Property
Tc	848.78	K	Relay (1.0) Calculated Property
Tfus	316.39	K	Relay (1.0) Calculated Property
Vc	0.777	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, 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	[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-(2-chlorobenzoyl)-, butyl 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.