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

InChI

InChI=1S/C20H38ClNO4/c1-4-5-6-7-8-9-10-11-12-13-16-25-19(23)18(2)22(3)20(24)26-17-14-15-21/h18H,4-17H2,1-3H3

InChI Key

SUKRQIWGSOVGMY-UHFFFAOYSA-N

Formula

C20H38ClNO4

SMILES

CCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCCCCl

Molecular Weight¹

391.97

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1070.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.99	kJ/mol	Joback Calculated Property
ΔvapH°	112.93	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.20		Relay (1.0) Calculated Property
logPoct/wat	5.536		Crippen Calculated Property
McVol	329.760	ml/mol	McGowan Calculated Property
Pc	1002.08	kPa	Joback Calculated Property
Inp	[2571.00; 2571.00]
Inp	2571.00		NIST
Inp	2571.00		NIST
Tboil	622.69	K	Relay (1.0) Calculated Property
Tc	830.34	K	Relay (1.0) Calculated Property
Tfus	290.36	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[491.03; 1114.20]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.60440e+01
Coefficient B			1.93086e+00
Coefficient C			-1.01120e-03
Coefficient D			1.58500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	491.03	J/mol×K	273.00	Calculated Property
Cp,gas	599.60	J/mol×K	353.78	Calculated Property
Cp,gas	697.16	J/mol×K	434.56	Calculated Property
Cp,gas	784.23	J/mol×K	515.33	Calculated Property
Cp,gas	861.30	J/mol×K	596.11	Calculated Property
Cp,gas	928.87	J/mol×K	676.89	Calculated Property
Cp,gas	987.44	J/mol×K	757.67	Calculated Property
Cp,gas	1037.52	J/mol×K	838.44	Calculated Property
Cp,gas	1079.61	J/mol×K	919.22	Calculated Property
Cp,gas	1114.20	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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