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

InChI

InChI=1S/C22H43NO4/c1-7-8-9-10-11-12-15-27-22(25)23(6)20(17-19(4)5)21(24)26-16-13-14-18(2)3/h18-20H,7-17H2,1-6H3/t20-/m1/s1

InChI Key

QWQUUFWQSSPWMQ-HXUWFJFHSA-N

Formula

C22H43NO4

SMILES

CCCCCCCCOC(=O)N(C)C(CC(C)C)C(=O)OCCCC(C)C

Molecular Weight¹

385.58

• 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	-1090.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.93	kJ/mol	Joback Calculated Property
ΔvapH°	103.06	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.33		Relay (1.0) Calculated Property
logPoct/wat	5.809		Crippen Calculated Property
McVol	345.700	ml/mol	McGowan Calculated Property
Inp	[3085.00; 3085.00]
Inp	3085.00		NIST
Inp	3085.00		NIST
Tboil	624.19	K	Relay (1.0) Calculated Property
Tfus	256.52	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	[519.42; 1210.19]	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			1.79710e+01
Coefficient B			2.12592e+00
Coefficient C			-1.10600e-03
Coefficient D			1.72300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	519.42	J/mol×K	273.00	Calculated Property
Cp,gas	639.28	J/mol×K	353.78	Calculated Property
Cp,gas	747.09	J/mol×K	434.56	Calculated Property
Cp,gas	843.39	J/mol×K	515.33	Calculated Property
Cp,gas	928.74	J/mol×K	596.11	Calculated Property
Cp,gas	1003.67	J/mol×K	676.89	Calculated Property
Cp,gas	1068.74	J/mol×K	757.67	Calculated Property
Cp,gas	1124.49	J/mol×K	838.44	Calculated Property
Cp,gas	1171.46	J/mol×K	919.22	Calculated Property
Cp,gas	1210.19	J/mol×K	1000.00	Calculated Property

Similar Compounds

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