Chemical Properties of l-Leucine, N-isobutoxycarbonyl-N-methyl-, hexadecyl ester

InChI

InChI=1S/C28H55NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32-27(30)26(22-24(2)3)29(6)28(31)33-23-25(4)5/h24-26H,7-23H2,1-6H3

InChI Key

WTDAKLUVIOBYBF-UHFFFAOYSA-N

Formula

C28H55NO4

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCC(C)C

Molecular Weight¹

469.74

• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point 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	-1206.47	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	69.47	kJ/mol	Joback Calculated Property
ΔvapH°	128.23	kJ/mol	Relay (1.0) Calculated Property
log10WS	-7.36		Relay (1.0) Calculated Property
logPoct/wat	8.150		Crippen Calculated Property
McVol	430.240	ml/mol	McGowan Calculated Property
Inp	[3014.00; 3014.00]
Inp	3014.00		NIST
Inp	3014.00		NIST
Tboil	667.18	K	Relay (1.0) Calculated Property
Tfus	284.63	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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	[646.71; 1519.74]	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			1.25170e+01
Coefficient B			2.69592e+00
Coefficient C			-1.43240e-03
Coefficient D			2.43700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	646.71	J/mol×K	273.00	Calculated Property
Cp,gas	797.79	J/mol×K	353.78	Calculated Property
Cp,gas	933.55	J/mol×K	434.56	Calculated Property
Cp,gas	1054.77	J/mol×K	515.33	Calculated Property
Cp,gas	1162.21	J/mol×K	596.11	Calculated Property
Cp,gas	1256.64	J/mol×K	676.89	Calculated Property
Cp,gas	1338.84	J/mol×K	757.67	Calculated Property
Cp,gas	1409.58	J/mol×K	838.44	Calculated Property
Cp,gas	1469.62	J/mol×K	919.22	Calculated Property
Cp,gas	1519.74	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to l-Leucine, N-isobutoxycarbonyl-N-methyl-, hexadecyl 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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