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

InChI

InChI=1S/C29H57NO4/c1-6-8-10-12-14-15-16-17-18-20-21-23-33-28(31)27(25-26(3)4)30(5)29(32)34-24-22-19-13-11-9-7-2/h26-27H,6-25H2,1-5H3/t27-/m1/s1

InChI Key

RJJUDYDLHGWENL-HHHXNRCGSA-N

Formula

C29H57NO4

SMILES

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

Molecular Weight¹

483.77

• 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	-1208.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	75.58	kJ/mol	Joback Calculated Property
ΔvapH°	133.29	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.57		Relay (1.0) Calculated Property
logPoct/wat	8.684		Crippen Calculated Property
McVol	444.330	ml/mol	McGowan Calculated Property
Pc	631.93	kPa	Joback Calculated Property
Inp	[3620.00; 3620.00]
Inp	3620.00		NIST
Inp	3620.00		NIST
Tboil	673.13	K	Relay (1.0) Calculated Property
Tc	858.80	K	Relay (1.0) Calculated Property
Tfus	285.79	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	[668.23; 1570.79]	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			1.32900e+01
Coefficient B			2.78500e+00
Coefficient C			-1.48360e-03
Coefficient D			2.56100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	668.23	J/mol×K	273.00	Calculated Property
Cp,gas	824.22	J/mol×K	353.78	Calculated Property
Cp,gas	964.38	J/mol×K	434.56	Calculated Property
Cp,gas	1089.54	J/mol×K	515.33	Calculated Property
Cp,gas	1200.51	J/mol×K	596.11	Calculated Property
Cp,gas	1298.10	J/mol×K	676.89	Calculated Property
Cp,gas	1383.11	J/mol×K	757.67	Calculated Property
Cp,gas	1456.35	J/mol×K	838.44	Calculated Property
Cp,gas	1518.64	J/mol×K	919.22	Calculated Property
Cp,gas	1570.79	J/mol×K	1000.00	Calculated Property

Similar Compounds

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