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

InChI

InChI=1S/C22H34ClNO3/c1-3-4-5-6-7-8-9-10-11-14-17-27-22(26)18(2)24-21(25)19-15-12-13-16-20(19)23/h12-13,15-16,18H,3-11,14,17H2,1-2H3,(H,24,25)

InChI Key

WTLUIOCGSBSWMM-UHFFFAOYSA-N

Formula

C22H34ClNO3

SMILES

CCCCCCCCCCCCOC(=O)C(C)NC(=O)c1ccccc1Cl

Molecular Weight¹

395.96

• 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	1.0333		Relay (1.0) Calculated Property
ΔfG°	-50.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-742.68	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.55	kJ/mol	Joback Calculated Property
ΔvapH°	116.92	kJ/mol	Relay (1.0) Calculated Property
IE	8.81	eV	Relay (1.0) Calculated Property
log10WS	-6.38		Relay (1.0) Calculated Property
logPoct/wat	5.922		Crippen Calculated Property
McVol	328.310	ml/mol	McGowan Calculated Property
Pc	1172.03	kPa	Joback Calculated Property
Inp	[2955.00; 2955.00]
Inp	2955.00		NIST
Inp	2955.00		NIST
Tboil	649.44	K	Relay (1.0) Calculated Property
Tc	903.32	K	Relay (1.0) Calculated Property
Tfus	354.10	K	Relay (1.0) Calculated Property
Vc	1.206	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1054.82; 1128.84]	J/mol×K	[951.74; 1167.03]
Cp,gas	1054.82	J/mol×K	951.74	Joback Calculated Property
Cp,gas	1070.04	J/mol×K	987.62	Joback Calculated Property
Cp,gas	1084.03	J/mol×K	1023.50	Joback Calculated Property
Cp,gas	1096.86	J/mol×K	1059.38	Joback Calculated Property
Cp,gas	1108.56	J/mol×K	1095.27	Joback Calculated Property
Cp,gas	1119.21	J/mol×K	1131.15	Joback Calculated Property
Cp,gas	1128.84	J/mol×K	1167.03	Joback Calculated Property

Similar Compounds

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

Sources

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

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