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

InChI

InChI=1S/C16H30ClNO4/c1-7-8-14(11(2)3)22-15(19)13(5)18(6)16(20)21-10-12(4)9-17/h11-14H,7-10H2,1-6H3

InChI Key

MGLXLZYWLSWYPS-UHFFFAOYSA-N

Formula

C16H30ClNO4

SMILES

CCCC(OC(=O)C(C)N(C)C(=O)OCC(C)CCl)C(C)C

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	0.7810		Relay (1.0) Calculated Property
ΔfG°	-294.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-1036.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.90	kJ/mol	Joback Calculated Property
ΔvapH°	86.87	kJ/mol	Relay (1.0) Calculated Property
IE	8.93	eV	Relay (1.0) Calculated Property
log10WS	-3.27		Relay (1.0) Calculated Property
logPoct/wat	3.686		Crippen Calculated Property
McVol	273.400	ml/mol	McGowan Calculated Property
Pc	1403.79	kPa	Joback Calculated Property
Inp	[1897.00; 1897.00]
Inp	1897.00		NIST
Inp	1897.00		NIST
Tboil	586.17	K	Relay (1.0) Calculated Property
Tc	780.41	K	Relay (1.0) Calculated Property
Tfus	266.68	K	Relay (1.0) Calculated Property
Vc	0.984	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[808.44; 892.98]	J/mol×K	[766.17; 954.75]
Cp,gas	808.44	J/mol×K	766.17	Joback Calculated Property
Cp,gas	824.96	J/mol×K	797.60	Joback Calculated Property
Cp,gas	840.48	J/mol×K	829.03	Joback Calculated Property
Cp,gas	855.03	J/mol×K	860.46	Joback Calculated Property
Cp,gas	868.62	J/mol×K	891.89	Joback Calculated Property
Cp,gas	881.26	J/mol×K	923.32	Joback Calculated Property
Cp,gas	892.98	J/mol×K	954.75	Joback Calculated Property

Similar Compounds

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

Sources

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

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