Chemical Properties of DL-Alanine, N-methyl-N-(3-chloropropoxycarbonyl)-, octyl ester

InChI

InChI=1S/C16H30ClNO4/c1-4-5-6-7-8-9-12-21-15(19)14(2)18(3)16(20)22-13-10-11-17/h14H,4-13H2,1-3H3

InChI Key

SQSHVEUTGCRIIX-UHFFFAOYSA-N

Formula

C16H30ClNO4

SMILES

CCCCCCCCOC(=O)C(C)N(C)C(=O)OCCCCl

Molecular Weight¹

335.87

• 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	0.9108		Relay (1.0) Calculated Property
ΔfG°	-287.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-986.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	46.46	kJ/mol	Joback Calculated Property
ΔvapH°	95.31	kJ/mol	Relay (1.0) Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
log10WS	-3.82		Relay (1.0) Calculated Property
logPoct/wat	3.976		Crippen Calculated Property
McVol	273.400	ml/mol	McGowan Calculated Property
Pc	1378.88	kPa	Joback Calculated Property
Inp	[2180.00; 2180.00]
Inp	2180.00		NIST
Inp	2180.00		NIST
Tboil	594.58	K	Relay (1.0) Calculated Property
Tc	795.42	K	Relay (1.0) Calculated Property
Tfus	276.30	K	Relay (1.0) Calculated Property
Vc	1.013	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[806.91; 889.67]	J/mol×K	[767.49; 950.76]
Cp,gas	806.91	J/mol×K	767.49	Joback Calculated Property
Cp,gas	822.93	J/mol×K	798.03	Joback Calculated Property
Cp,gas	838.04	J/mol×K	828.58	Joback Calculated Property
Cp,gas	852.25	J/mol×K	859.12	Joback Calculated Property
Cp,gas	865.59	J/mol×K	889.67	Joback Calculated Property
Cp,gas	878.05	J/mol×K	920.21	Joback Calculated Property
Cp,gas	889.67	J/mol×K	950.76	Joback Calculated Property

Similar Compounds

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

Sources

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

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