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

InChI

InChI=1S/C21H30F3NO3/c1-4-5-6-7-8-11-14-28-20(27)18(15(2)3)25-19(26)16-12-9-10-13-17(16)21(22,23)24/h9-10,12-13,15,18H,4-8,11,14H2,1-3H3,(H,25,26)

InChI Key

ZCGYWJSYHRKSFK-UHFFFAOYSA-N

Formula

C21H30F3NO3

SMILES

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

Molecular Weight¹

401.46

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-631.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-1163.26	kJ/mol	Joback Calculated Property
ΔfusH°	48.06	kJ/mol	Joback Calculated Property
ΔvapH°	83.09	kJ/mol	Joback Calculated Property
log10WS	-6.68		Crippen Calculated Property
logPoct/wat	5.364		Crippen Calculated Property
McVol	307.290	ml/mol	McGowan Calculated Property
Pc	1192.35	kPa	Joback Calculated Property
Inp	[2440.00; 2440.00]
Inp	2440.00		NIST
Inp	2440.00		NIST
Tboil	885.57	K	Joback Calculated Property
Tc	1087.70	K	Joback Calculated Property
Tfus	514.31	K	Joback Calculated Property
Vc	1.200	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[990.90; 1067.22]	J/mol×K	[885.57; 1087.70]
Cp,gas	990.90	J/mol×K	885.57	Joback Calculated Property
Cp,gas	1006.15	J/mol×K	919.26	Joback Calculated Property
Cp,gas	1020.30	J/mol×K	952.95	Joback Calculated Property
Cp,gas	1033.42	J/mol×K	986.64	Joback Calculated Property
Cp,gas	1045.58	J/mol×K	1020.33	Joback Calculated Property
Cp,gas	1056.82	J/mol×K	1054.02	Joback Calculated Property
Cp,gas	1067.22	J/mol×K	1087.70	Joback Calculated Property

Similar Compounds

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

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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