Chemical Properties of D-Alanine, N-(2-chlorobenzoyl)-, hexyl ester

InChI

InChI=1S/C16H22ClNO3/c1-3-4-5-8-11-21-16(20)12(2)18-15(19)13-9-6-7-10-14(13)17/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,18,19)

InChI Key

YVDQZPIEILVIER-UHFFFAOYSA-N

Formula

C16H22ClNO3

SMILES

CCCCCCOC(=O)C(C)NC(=O)c1ccccc1Cl

Molecular Weight¹

311.80

• 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	0.7985		Relay (1.0) Calculated Property
ΔfG°	-101.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-613.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.01	kJ/mol	Joback Calculated Property
ΔvapH°	94.16	kJ/mol	Relay (1.0) Calculated Property
IE	8.72	eV	Relay (1.0) Calculated Property
log10WS	-4.51		Relay (1.0) Calculated Property
logPoct/wat	3.582		Crippen Calculated Property
McVol	243.770	ml/mol	McGowan Calculated Property
Pc	1818.50	kPa	Joback Calculated Property
Inp	[2332.00; 2332.00]
Inp	2332.00		NIST
Inp	2332.00		NIST
Tboil	607.35	K	Relay (1.0) Calculated Property
Tc	857.43	K	Relay (1.0) Calculated Property
Tfus	343.79	K	Relay (1.0) Calculated Property
Vc	0.879	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[703.43; 771.84]	J/mol×K	[814.46; 1025.06]
Cp,gas	703.43	J/mol×K	814.46	Joback Calculated Property
Cp,gas	717.27	J/mol×K	849.56	Joback Calculated Property
Cp,gas	730.09	J/mol×K	884.66	Joback Calculated Property
Cp,gas	741.93	J/mol×K	919.76	Joback Calculated Property
Cp,gas	752.81	J/mol×K	954.86	Joback Calculated Property
Cp,gas	762.77	J/mol×K	989.96	Joback Calculated Property
Cp,gas	771.84	J/mol×K	1025.06	Joback Calculated Property

Similar Compounds

Find more compounds similar to D-Alanine, N-(2-chlorobenzoyl)-, hexyl 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.