Chemical Properties of L-Valine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, isohexyl ester

InChI

InChI=1S/C19H25F4NO3/c1-11(2)6-5-9-27-18(26)16(12(3)4)24-17(25)14-10-13(19(21,22)23)7-8-15(14)20/h7-8,10-12,16H,5-6,9H2,1-4H3,(H,24,25)

InChI Key

QRCVBRJCGAGJKY-UHFFFAOYSA-N

Formula

C19H25F4NO3

SMILES

CC(C)CCCOC(=O)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(C)C

Molecular Weight¹

391.40

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.8280		Relay (1.0) Calculated Property
ΔfG°	-854.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-1504.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	42.05	kJ/mol	Joback Calculated Property
ΔvapH°	90.83	kJ/mol	Relay (1.0) Calculated Property
IE	9.10	eV	Relay (1.0) Calculated Property
log10WS	-5.74		Relay (1.0) Calculated Property
logPoct/wat	4.578		Crippen Calculated Property
McVol	280.880	ml/mol	McGowan Calculated Property
Pc	1316.56	kPa	Joback Calculated Property
Inp	[2098.00; 2098.00]
Inp	2098.00		NIST
Inp	2098.00		NIST
Tboil	605.21	K	Relay (1.0) Calculated Property
Tc	828.43	K	Relay (1.0) Calculated Property
Tfus	388.71	K	Relay (1.0) Calculated Property
Vc	1.004	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[880.31; 951.91]	J/mol×K	[843.62; 1040.84]
Cp,gas	880.31	J/mol×K	843.62	Joback Calculated Property
Cp,gas	894.64	J/mol×K	876.49	Joback Calculated Property
Cp,gas	907.95	J/mol×K	909.36	Joback Calculated Property
Cp,gas	920.28	J/mol×K	942.23	Joback Calculated Property
Cp,gas	931.69	J/mol×K	975.10	Joback Calculated Property
Cp,gas	942.22	J/mol×K	1007.97	Joback Calculated Property
Cp,gas	951.91	J/mol×K	1040.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, isohexyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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