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

InChI

InChI=1S/C16H30ClNO4/c1-5-6-7-8-9-10-21-15(19)14(3)18(4)16(20)22-12-13(2)11-17/h13-14H,5-12H2,1-4H3

InChI Key

PIQHAKPPKQRFLK-UHFFFAOYSA-N

Formula

C16H30ClNO4

SMILES

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

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	0.8652		Relay (1.0) Calculated Property
ΔfG°	-290.03	kJ/mol	Joback Calculated Property
ΔfH°gas	-1021.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.94	kJ/mol	Joback Calculated Property
ΔvapH°	92.04	kJ/mol	Relay (1.0) Calculated Property
IE	8.97	eV	Relay (1.0) Calculated Property
log10WS	-3.78		Relay (1.0) Calculated Property
logPoct/wat	3.832		Crippen Calculated Property
McVol	273.400	ml/mol	McGowan Calculated Property
Pc	1387.11	kPa	Joback Calculated Property
Inp	[2032.00; 2032.00]
Inp	2032.00		NIST
Inp	2032.00		NIST
Tboil	593.33	K	Relay (1.0) Calculated Property
Tc	791.83	K	Relay (1.0) Calculated Property
Tfus	270.22	K	Relay (1.0) Calculated Property
Vc	1.008	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[807.42; 890.73]	J/mol×K	[767.05; 951.96]
Cp,gas	807.42	J/mol×K	767.05	Joback Calculated Property
Cp,gas	823.60	J/mol×K	797.87	Joback Calculated Property
Cp,gas	838.84	J/mol×K	828.69	Joback Calculated Property
Cp,gas	853.15	J/mol×K	859.50	Joback Calculated Property
Cp,gas	866.56	J/mol×K	890.32	Joback Calculated Property
Cp,gas	879.08	J/mol×K	921.14	Joback Calculated Property
Cp,gas	890.73	J/mol×K	951.96	Joback Calculated Property

Similar Compounds

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

Sources

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

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