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

InChI

InChI=1S/C25H40ClNO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-30-25(29)21(2)27-24(28)22-18-15-16-19-23(22)26/h15-16,18-19,21H,3-14,17,20H2,1-2H3,(H,27,28)

InChI Key

HHQZVTJISGQHTN-UHFFFAOYSA-N

Formula

C25H40ClNO3

SMILES

CCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccccc1Cl

Molecular Weight¹

438.04

• 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	1.1419		Relay (1.0) Calculated Property
ΔfG°	-25.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-807.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	64.32	kJ/mol	Joback Calculated Property
ΔvapH°	128.84	kJ/mol	Relay (1.0) Calculated Property
IE	8.92	eV	Relay (1.0) Calculated Property
log10WS	-7.21		Relay (1.0) Calculated Property
logPoct/wat	7.093		Crippen Calculated Property
McVol	370.580	ml/mol	McGowan Calculated Property
Pc	971.09	kPa	Joback Calculated Property
Inp	[3273.00; 3273.00]
Inp	3273.00		NIST
Inp	3273.00		NIST
Tboil	669.89	K	Relay (1.0) Calculated Property
Tc	922.73	K	Relay (1.0) Calculated Property
Tfus	359.23	K	Relay (1.0) Calculated Property
Vc	1.369	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1238.95; 1315.79]	J/mol×K	[1020.38; 1249.90]
Cp,gas	1238.95	J/mol×K	1020.38	Joback Calculated Property
Cp,gas	1255.04	J/mol×K	1058.63	Joback Calculated Property
Cp,gas	1269.71	J/mol×K	1096.89	Joback Calculated Property
Cp,gas	1283.04	J/mol×K	1135.14	Joback Calculated Property
Cp,gas	1295.11	J/mol×K	1173.39	Joback Calculated Property
Cp,gas	1306.01	J/mol×K	1211.65	Joback Calculated Property
Cp,gas	1315.79	J/mol×K	1249.90	Joback Calculated Property

Similar Compounds

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

Sources

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

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