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

• 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	0.7353		Relay (1.0) Calculated Property
ΔfG°	-124.02	kJ/mol	Joback Calculated Property
ΔfH°gas	-554.29	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.76	kJ/mol	Joback Calculated Property
ΔvapH°	90.16	kJ/mol	Relay (1.0) Calculated Property
IE	9.03	eV	Relay (1.0) Calculated Property
log10WS	-3.40		Relay (1.0) 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	608.09	K	Relay (1.0) Calculated Property
Tc	838.59	K	Relay (1.0) Calculated Property
Tfus	327.66	K	Relay (1.0) Calculated Property
Vc	0.726	m3/kmol	Relay (1.0) 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

• 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.