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

InChI

InChI=1S/C17H21F4NO3/c1-9(2)8-25-16(24)14(10(3)4)22-15(23)11-6-5-7-12(13(11)18)17(19,20)21/h5-7,9-10,14H,8H2,1-4H3,(H,22,23)

InChI Key

QYFLAYRTQBNTPP-UHFFFAOYSA-N

Formula

C17H21F4NO3

SMILES

CC(C)COC(=O)C(NC(=O)c1cccc(C(F)(F)F)c1F)C(C)C

Molecular Weight¹

363.35

• 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°	-871.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-1293.56	kJ/mol	Joback Calculated Property
ΔfusH°	36.87	kJ/mol	Joback Calculated Property
ΔvapH°	73.65	kJ/mol	Joback Calculated Property
log10WS	-5.09		Crippen Calculated Property
logPoct/wat	3.798		Crippen Calculated Property
McVol	252.700	ml/mol	McGowan Calculated Property
Pc	1521.12	kPa	Joback Calculated Property
Inp	[1929.00; 1929.00]
Inp	1929.00		NIST
Inp	1929.00		NIST
Tboil	797.86	K	Joback Calculated Property
Tc	993.48	K	Joback Calculated Property
Tfus	467.34	K	Joback Calculated Property
Vc	0.988	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[765.96; 834.79]	J/mol×K	[797.86; 993.48]
Cp,gas	765.96	J/mol×K	797.86	Joback Calculated Property
Cp,gas	779.71	J/mol×K	830.46	Joback Calculated Property
Cp,gas	792.49	J/mol×K	863.07	Joback Calculated Property
Cp,gas	804.35	J/mol×K	895.67	Joback Calculated Property
Cp,gas	815.32	J/mol×K	928.28	Joback Calculated Property
Cp,gas	825.46	J/mol×K	960.88	Joback Calculated Property
Cp,gas	834.79	J/mol×K	993.48	Joback Calculated Property

Similar Compounds

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

Sources

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

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