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

InChI

InChI=1S/C17H32ClNO4/c1-5-6-7-8-9-10-11-22-16(20)15(3)19(4)17(21)23-13-14(2)12-18/h14-15H,5-13H2,1-4H3

InChI Key

BVZRUGBSEAIOBC-UHFFFAOYSA-N

Formula

C17H32ClNO4

SMILES

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

Molecular Weight¹

349.89

• 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	0.9014		Relay (1.0) Calculated Property
ΔfG°	-281.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-1040.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.53	kJ/mol	Joback Calculated Property
ΔvapH°	95.62	kJ/mol	Relay (1.0) Calculated Property
IE	8.98	eV	Relay (1.0) Calculated Property
log10WS	-4.14		Relay (1.0) Calculated Property
logPoct/wat	4.222		Crippen Calculated Property
McVol	287.490	ml/mol	McGowan Calculated Property
Pc	1293.00	kPa	Joback Calculated Property
Inp	[2120.00; 2120.00]
Inp	2120.00		NIST
Inp	2120.00		NIST
Tboil	600.90	K	Relay (1.0) Calculated Property
Tc	800.88	K	Relay (1.0) Calculated Property
Tfus	274.32	K	Relay (1.0) Calculated Property
Vc	1.063	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[865.58; 950.27]	J/mol×K	[789.93; 975.97]
Cp,gas	865.58	J/mol×K	789.93	Joback Calculated Property
Cp,gas	882.09	J/mol×K	820.94	Joback Calculated Property
Cp,gas	897.62	J/mol×K	851.94	Joback Calculated Property
Cp,gas	912.19	J/mol×K	882.95	Joback Calculated Property
Cp,gas	925.81	J/mol×K	913.96	Joback Calculated Property
Cp,gas	938.49	J/mol×K	944.97	Joback Calculated Property
Cp,gas	950.27	J/mol×K	975.97	Joback Calculated Property

Similar Compounds

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

Sources

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

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