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

InChI

InChI=1S/C13H16ClNO3/c1-2-9-18-12(16)7-8-15-13(17)10-5-3-4-6-11(10)14/h3-6H,2,7-9H2,1H3,(H,15,17)

InChI Key

ZLAMXWWURXSZNM-UHFFFAOYSA-N

Formula

C13H16ClNO3

SMILES

CCCOC(=O)CCNC(=O)c1ccccc1Cl

Molecular Weight¹

269.72

• 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°	-124.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-406.24	kJ/mol	Joback Calculated Property
ΔfusH°	36.76	kJ/mol	Joback Calculated Property
ΔvapH°	74.19	kJ/mol	Joback Calculated Property
log10WS	-3.46		Crippen Calculated Property
logPoct/wat	2.413		Crippen Calculated Property
McVol	201.500	ml/mol	McGowan Calculated Property
Pc	2345.09	kPa	Joback Calculated Property
Inp	[2148.00; 2148.00]
Inp	2148.00		NIST
Inp	2148.00		NIST
Tboil	746.26	K	Joback Calculated Property
Tc	959.99	K	Joback Calculated Property
Tfus	479.88	K	Joback Calculated Property
Vc	0.769	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[538.84; 601.66]	J/mol×K	[746.26; 959.99]
Cp,gas	538.84	J/mol×K	746.26	Joback Calculated Property
Cp,gas	551.48	J/mol×K	781.88	Joback Calculated Property
Cp,gas	563.22	J/mol×K	817.50	Joback Calculated Property
Cp,gas	574.09	J/mol×K	853.12	Joback Calculated Property
Cp,gas	584.10	J/mol×K	888.74	Joback Calculated Property
Cp,gas	593.28	J/mol×K	924.37	Joback Calculated Property
Cp,gas	601.66	J/mol×K	959.99	Joback Calculated Property

Similar Compounds

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

Sources

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

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