Chemical Properties of L-Valine, N-(2-trifluoromethylbenzoyl)-, undecyl ester

InChI

InChI=1S/C24H36F3NO3/c1-4-5-6-7-8-9-10-11-14-17-31-23(30)21(18(2)3)28-22(29)19-15-12-13-16-20(19)24(25,26)27/h12-13,15-16,18,21H,4-11,14,17H2,1-3H3,(H,28,29)

InChI Key

HAXJOSUTEMAKIT-UHFFFAOYSA-N

Formula

C24H36F3NO3

SMILES

CCCCCCCCCCCOC(=O)C(NC(=O)c1ccccc1C(F)(F)F)C(C)C

Molecular Weight¹

443.54

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1377.81	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	57.41	kJ/mol	Joback Calculated Property
ΔvapH°	111.58	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.75		Relay (1.0) Calculated Property
logPoct/wat	6.534		Crippen Calculated Property
McVol	349.560	ml/mol	McGowan Calculated Property
Pc	961.48	kPa	Joback Calculated Property
Inp	[2734.00; 2734.00]
Inp	2734.00		NIST
Inp	2734.00		NIST
Tboil	650.50	K	Relay (1.0) Calculated Property
Tfus	360.35	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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	[515.86; 1193.72]	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			-1.65400e+01
Coefficient B			2.31186e+00
Coefficient C			-1.40866e-03
Coefficient D			3.07060e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	515.86	J/mol×K	273.00	Calculated Property
Cp,gas	638.63	J/mol×K	353.78	Calculated Property
Cp,gas	747.28	J/mol×K	434.56	Calculated Property
Cp,gas	842.77	J/mol×K	515.33	Calculated Property
Cp,gas	926.06	J/mol×K	596.11	Calculated Property
Cp,gas	998.14	J/mol×K	676.89	Calculated Property
Cp,gas	1059.98	J/mol×K	757.67	Calculated Property
Cp,gas	1112.54	J/mol×K	838.44	Calculated Property
Cp,gas	1156.80	J/mol×K	919.22	Calculated Property
Cp,gas	1193.72	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2-trifluoromethylbenzoyl)-, undecyl ester.

Sources

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

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