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

InChI

InChI=1S/C20H39NO4/c1-7-8-9-10-13-25-20(23)21(6)18(15-17(4)5)19(22)24-14-11-12-16(2)3/h16-18H,7-15H2,1-6H3/t18-/m0/s1

InChI Key

TXHSAZYIGGNWSP-GOSISDBHSA-N

Formula

C20H39NO4

SMILES

CCCCCCOC(=O)N(C)[C@@H](CC(C)C)C(=O)OCCCC(C)C

Molecular Weight¹

357.53

• 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	-1053.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.75	kJ/mol	Joback Calculated Property
ΔvapH°	94.99	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.73		Relay (1.0) Calculated Property
logPoct/wat	5.029		Crippen Calculated Property
McVol	317.520	ml/mol	McGowan Calculated Property
Inp	[2100.00; 2100.00]
Inp	2100.00		NIST
Inp	2100.00		NIST
Tboil	614.25	K	Relay (1.0) Calculated Property
Tfus	258.82	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	[477.00; 1107.01]	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			1.97890e+01
Coefficient B			1.93592e+00
Coefficient C			-9.97200e-04
Coefficient D			1.48500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	477.00	J/mol×K	273.00	Calculated Property
Cp,gas	586.44	J/mol×K	353.78	Calculated Property
Cp,gas	684.93	J/mol×K	434.56	Calculated Property
Cp,gas	772.93	J/mol×K	515.33	Calculated Property
Cp,gas	850.92	J/mol×K	596.11	Calculated Property
Cp,gas	919.35	J/mol×K	676.89	Calculated Property
Cp,gas	978.71	J/mol×K	757.67	Calculated Property
Cp,gas	1029.46	J/mol×K	838.44	Calculated Property
Cp,gas	1072.07	J/mol×K	919.22	Calculated Property
Cp,gas	1107.01	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Leucine, N-methyl-N-(hexyloxycarbonyl)-, 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.
These property values are available through the Cheméo API. A free account gives you an access key.