Chemical Properties of L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, hexyl ester

InChI

InChI=1S/C20H25F6NO3/c1-4-5-6-7-10-30-18(29)16(12(2)3)27-17(28)14-11-13(19(21,22)23)8-9-15(14)20(24,25)26/h8-9,11-12,16H,4-7,10H2,1-3H3,(H,27,28)

InChI Key

NQHZAVWETNFRGM-UHFFFAOYSA-N

Formula

C20H25F6NO3

SMILES

CCCCCCOC(=O)C(NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F)C(C)C

Molecular Weight¹

441.41

• 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°	-1230.84	kJ/mol	Joback Calculated Property
ΔfH°gas	-1751.17	kJ/mol	Joback Calculated Property
ΔfusH°	46.91	kJ/mol	Joback Calculated Property
ΔvapH°	77.78	kJ/mol	Joback Calculated Property
log10WS	-6.94		Crippen Calculated Property
logPoct/wat	5.602		Crippen Calculated Property
McVol	298.510	ml/mol	McGowan Calculated Property
Pc	1164.04	kPa	Joback Calculated Property
Inp	[2063.00; 2063.00]
Inp	2063.00		NIST
Inp	2063.00		NIST
Tboil	862.25	K	Joback Calculated Property
Tc	1058.04	K	Joback Calculated Property
Tfus	519.75	K	Joback Calculated Property
Vc	1.187	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[953.71; 1024.23]	J/mol×K	[862.25; 1058.04]
Cp,gas	953.71	J/mol×K	862.25	Joback Calculated Property
Cp,gas	967.69	J/mol×K	894.88	Joback Calculated Property
Cp,gas	980.70	J/mol×K	927.51	Joback Calculated Property
Cp,gas	992.79	J/mol×K	960.15	Joback Calculated Property
Cp,gas	1004.03	J/mol×K	992.78	Joback Calculated Property
Cp,gas	1014.48	J/mol×K	1025.41	Joback Calculated Property
Cp,gas	1024.23	J/mol×K	1058.04	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, hexyl ester.

Sources

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

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