Chemical Properties of DL-Alanine, N-methyl-N-(3-chloro-2-methylpropoxycarbonyl)-, dodecyl ester

InChI

InChI=1S/C21H40ClNO4/c1-5-6-7-8-9-10-11-12-13-14-15-26-20(24)19(3)23(4)21(25)27-17-18(2)16-22/h18-19H,5-17H2,1-4H3

InChI Key

SGTAFXXYGUTWDM-UHFFFAOYSA-N

Formula

C21H40ClNO4

SMILES

CCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCC(C)CCl

Molecular Weight¹

406.00

• 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	1.0453		Relay (1.0) Calculated Property
ΔfG°	-247.93	kJ/mol	Joback Calculated Property
ΔfH°gas	-1124.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.89	kJ/mol	Joback Calculated Property
ΔvapH°	111.90	kJ/mol	Relay (1.0) Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
log10WS	-5.49		Relay (1.0) Calculated Property
logPoct/wat	5.782		Crippen Calculated Property
McVol	343.850	ml/mol	McGowan Calculated Property
Pc	998.28	kPa	Joback Calculated Property
Inp	[2500.00; 2500.00]
Inp	2500.00		NIST
Inp	2500.00		NIST
Tboil	628.71	K	Relay (1.0) Calculated Property
Tc	833.62	K	Relay (1.0) Calculated Property
Tfus	292.35	K	Relay (1.0) Calculated Property
Vc	1.283	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1106.35; 1196.08]	J/mol×K	[881.45; 1079.29]
Cp,gas	1106.35	J/mol×K	881.45	Joback Calculated Property
Cp,gas	1124.29	J/mol×K	914.42	Joback Calculated Property
Cp,gas	1140.99	J/mol×K	947.40	Joback Calculated Property
Cp,gas	1156.49	J/mol×K	980.37	Joback Calculated Property
Cp,gas	1170.81	J/mol×K	1013.34	Joback Calculated Property
Cp,gas	1184.00	J/mol×K	1046.32	Joback Calculated Property
Cp,gas	1196.08	J/mol×K	1079.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to DL-Alanine, N-methyl-N-(3-chloro-2-methylpropoxycarbonyl)-, dodecyl ester.

Sources

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

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