Chemical Properties of L-Leucine, N-methyl-N-(hexyloxycarbonyl)-, tridecyl ester

InChI

InChI=1S/C27H53NO4/c1-6-8-10-12-13-14-15-16-17-18-20-21-31-26(29)25(23-24(3)4)28(5)27(30)32-22-19-11-9-7-2/h24-25H,6-23H2,1-5H3/t25-/m1/s1

InChI Key

HOQXVGGQXCGNIK-RUZDIDTESA-N

Formula

C27H53NO4

SMILES

CCCCCCCCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCCCCCC

Molecular Weight¹

455.71

• 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	-1168.65	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	70.40	kJ/mol	Joback Calculated Property
ΔvapH°	125.61	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.94		Relay (1.0) Calculated Property
logPoct/wat	7.904		Crippen Calculated Property
McVol	416.150	ml/mol	McGowan Calculated Property
Pc	697.65	kPa	Joback Calculated Property
Inp	[2801.00; 2801.00]
Inp	2801.00		NIST
Inp	2801.00		NIST
Tboil	659.71	K	Relay (1.0) Calculated Property
Tc	845.54	K	Relay (1.0) Calculated Property
Tfus	278.08	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	[625.81; 1467.61]	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			1.51080e+01
Coefficient B			2.59500e+00
Coefficient C			-1.37480e-03
Coefficient D			2.32300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	625.81	J/mol×K	273.00	Calculated Property
Cp,gas	771.38	J/mol×K	353.78	Calculated Property
Cp,gas	902.23	J/mol×K	434.56	Calculated Property
Cp,gas	1019.09	J/mol×K	515.33	Calculated Property
Cp,gas	1122.69	J/mol×K	596.11	Calculated Property
Cp,gas	1213.78	J/mol×K	676.89	Calculated Property
Cp,gas	1293.07	J/mol×K	757.67	Calculated Property
Cp,gas	1361.32	J/mol×K	838.44	Calculated Property
Cp,gas	1419.26	J/mol×K	919.22	Calculated Property
Cp,gas	1467.61	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Leucine, N-methyl-N-(hexyloxycarbonyl)-, tridecyl 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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