Chemical Properties of L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, heptyl ester

InChI

InChI=1S/C20H27F4NO3/c1-4-5-6-7-8-12-28-19(27)17(13(2)3)25-18(26)14-10-9-11-15(16(14)21)20(22,23)24/h9-11,13,17H,4-8,12H2,1-3H3,(H,25,26)

InChI Key

VAZYUMFUEUPUHL-UHFFFAOYSA-N

Formula

C20H27F4NO3

SMILES

CCCCCCCOC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1F)C(C)C

Molecular Weight¹

405.43

• 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°	-844.06	kJ/mol	Joback Calculated Property
ΔfH°gas	-1350.20	kJ/mol	Joback Calculated Property
ΔfusH°	48.16	kJ/mol	Joback Calculated Property
ΔvapH°	80.71	kJ/mol	Joback Calculated Property
log10WS	-6.59		Crippen Calculated Property
logPoct/wat	5.113		Crippen Calculated Property
McVol	294.970	ml/mol	McGowan Calculated Property
Pc	1222.55	kPa	Joback Calculated Property
Inp	[2255.00; 2255.00]
Inp	2255.00		NIST
Inp	2255.00		NIST
Tboil	866.94	K	Joback Calculated Property
Tc	1065.05	K	Joback Calculated Property
Tfus	516.15	K	Joback Calculated Property
Vc	1.161	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[938.18; 1011.09]	J/mol×K	[866.94; 1065.05]
Cp,gas	938.18	J/mol×K	866.94	Joback Calculated Property
Cp,gas	952.76	J/mol×K	899.96	Joback Calculated Property
Cp,gas	966.29	J/mol×K	932.98	Joback Calculated Property
Cp,gas	978.85	J/mol×K	966.00	Joback Calculated Property
Cp,gas	990.46	J/mol×K	999.02	Joback Calculated Property
Cp,gas	1001.20	J/mol×K	1032.04	Joback Calculated Property
Cp,gas	1011.09	J/mol×K	1065.05	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, heptyl ester.

Sources

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

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