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

InChI

InChI=1S/C32H63NO4/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-25-26-36-31(34)30(28-29(3)4)33(5)32(35)37-27-24-11-9-7-2/h29-30H,6-28H2,1-5H3/t30-/m1/s1

InChI Key

KMINJWHDXNPOQF-SSEXGKCCSA-N

Formula

C32H63NO4

SMILES

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

Molecular Weight¹

525.85

• 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	-1269.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	83.35	kJ/mol	Joback Calculated Property
ΔvapH°	144.94	kJ/mol	Relay (1.0) Calculated Property
log10WS	-8.49		Relay (1.0) Calculated Property
logPoct/wat	9.854		Crippen Calculated Property
McVol	486.600	ml/mol	McGowan Calculated Property
Pc	549.49	kPa	Joback Calculated Property
Inp	[3301.00; 3301.00]
Inp	3301.00		NIST
Inp	3301.00		NIST
Tboil	692.44	K	Relay (1.0) Calculated Property
Tc	877.49	K	Relay (1.0) Calculated Property
Tfus	292.81	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	[731.88; 1725.56]	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			1.05630e+01
Coefficient B			3.07000e+00
Coefficient C			-1.64680e-03
Coefficient D			2.91800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	731.88	J/mol×K	273.00	Calculated Property
Cp,gas	903.47	J/mol×K	353.78	Calculated Property
Cp,gas	1057.61	J/mol×K	434.56	Calculated Property
Cp,gas	1195.23	J/mol×K	515.33	Calculated Property
Cp,gas	1317.25	J/mol×K	596.11	Calculated Property
Cp,gas	1424.58	J/mol×K	676.89	Calculated Property
Cp,gas	1518.16	J/mol×K	757.67	Calculated Property
Cp,gas	1598.90	J/mol×K	838.44	Calculated Property
Cp,gas	1667.72	J/mol×K	919.22	Calculated Property
Cp,gas	1725.56	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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