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

InChI

InChI=1S/C34H67NO4/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-28-38-33(36)32(30-31(3)4)35(5)34(37)39-29-26-11-9-7-2/h31-32H,6-30H2,1-5H3/t32-/m1/s1

InChI Key

NPWFJRXQVYSMDY-JGCGQSQUSA-N

Formula

C34H67NO4

SMILES

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

Molecular Weight¹

553.90

• 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	-1309.70	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	88.53	kJ/mol	Joback Calculated Property
ΔvapH°	152.65	kJ/mol	Relay (1.0) Calculated Property
log10WS	-9.10		Relay (1.0) Calculated Property
logPoct/wat	10.635		Crippen Calculated Property
McVol	514.780	ml/mol	McGowan Calculated Property
Pc	503.18	kPa	Joback Calculated Property
Inp	[3500.00; 3500.00]
Inp	3500.00		NIST
Inp	3500.00		NIST
Tboil	705.36	K	Relay (1.0) Calculated Property
Tc	889.43	K	Relay (1.0) Calculated Property
Tfus	297.31	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	[774.30; 1828.74]	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			8.74500e+00
Coefficient B			3.26000e+00
Coefficient C			-1.75560e-03
Coefficient D			3.15600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	774.30	J/mol×K	273.00	Calculated Property
Cp,gas	956.31	J/mol×K	353.78	Calculated Property
Cp,gas	1119.77	J/mol×K	434.56	Calculated Property
Cp,gas	1265.69	J/mol×K	515.33	Calculated Property
Cp,gas	1395.07	J/mol×K	596.11	Calculated Property
Cp,gas	1508.90	J/mol×K	676.89	Calculated Property
Cp,gas	1608.19	J/mol×K	757.67	Calculated Property
Cp,gas	1693.93	J/mol×K	838.44	Calculated Property
Cp,gas	1767.11	J/mol×K	919.22	Calculated Property
Cp,gas	1828.74	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Leucine, N-methyl-N-(hexyloxycarbonyl)-, eicosyl ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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