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

InChI

InChI=1S/C18H21F6NO3/c1-4-5-8-28-16(27)14(10(2)3)25-15(26)12-9-11(17(19,20)21)6-7-13(12)18(22,23)24/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,25,26)

InChI Key

PAWHMEAFLYPFBO-UHFFFAOYSA-N

Formula

C18H21F6NO3

SMILES

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

Molecular Weight¹

413.35

• 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°	-1247.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-1709.89	kJ/mol	Joback Calculated Property
ΔfusH°	41.73	kJ/mol	Joback Calculated Property
ΔvapH°	73.33	kJ/mol	Joback Calculated Property
log10WS	-6.11		Crippen Calculated Property
logPoct/wat	4.822		Crippen Calculated Property
McVol	270.330	ml/mol	McGowan Calculated Property
Pc	1332.96	kPa	Joback Calculated Property
Inp	[1883.00; 1883.00]
Inp	1883.00		NIST
Inp	1883.00		NIST
Tboil	816.49	K	Joback Calculated Property
Tc	1007.69	K	Joback Calculated Property
Tfus	497.21	K	Joback Calculated Property
Vc	1.075	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[838.59; 905.38]	J/mol×K	[816.49; 1007.69]
Cp,gas	838.59	J/mol×K	816.49	Joback Calculated Property
Cp,gas	851.85	J/mol×K	848.36	Joback Calculated Property
Cp,gas	864.18	J/mol×K	880.22	Joback Calculated Property
Cp,gas	875.64	J/mol×K	912.09	Joback Calculated Property
Cp,gas	886.29	J/mol×K	943.95	Joback Calculated Property
Cp,gas	896.19	J/mol×K	975.82	Joback Calculated Property
Cp,gas	905.38	J/mol×K	1007.69	Joback Calculated Property

Similar Compounds

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

Sources

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

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