Chemical Properties of DL-Alanine, N-methyl-N-decyloxycarbonyl-, hexadecyl ester

InChI

InChI=1S/C31H61NO4/c1-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-35-30(33)29(3)32(4)31(34)36-28-26-24-21-14-12-10-8-6-2/h29H,5-28H2,1-4H3

InChI Key

XZOHMLYDERJNAH-UHFFFAOYSA-N

Formula

C31H61NO4

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCCCCCCCCCC

Molecular Weight¹

511.82

• 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	-1257.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	84.28	kJ/mol	Joback Calculated Property
ΔvapH°	147.19	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.29		Relay (1.0) Calculated Property
logPoct/wat	9.608		Crippen Calculated Property
McVol	472.510	ml/mol	McGowan Calculated Property
Pc	572.88	kPa	Joback Calculated Property
Inp	[3357.00; 3357.00]
Inp	3357.00		NIST
Inp	3357.00		NIST
Tboil	680.35	K	Relay (1.0) Calculated Property
Tc	874.72	K	Relay (1.0) Calculated Property
Tfus	313.19	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	[710.98; 1673.43]	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			1.31540e+01
Coefficient B			2.96908e+00
Coefficient C			-1.58920e-03
Coefficient D			2.80400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	710.98	J/mol×K	273.00	Calculated Property
Cp,gas	877.06	J/mol×K	353.78	Calculated Property
Cp,gas	1026.29	J/mol×K	434.56	Calculated Property
Cp,gas	1159.55	J/mol×K	515.33	Calculated Property
Cp,gas	1277.73	J/mol×K	596.11	Calculated Property
Cp,gas	1381.72	J/mol×K	676.89	Calculated Property
Cp,gas	1472.39	J/mol×K	757.67	Calculated Property
Cp,gas	1550.64	J/mol×K	838.44	Calculated Property
Cp,gas	1617.36	J/mol×K	919.22	Calculated Property
Cp,gas	1673.43	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to DL-Alanine, N-methyl-N-decyloxycarbonyl-, hexadecyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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