Chemical Properties of 2-Fluoro-5-trifluoromethylbenzoic acid, hexyl ester

InChI

InChI=1S/C14H16F4O2/c1-2-3-4-5-8-20-13(19)11-9-10(14(16,17)18)6-7-12(11)15/h6-7,9H,2-5,8H2,1H3

InChI Key

ZXDOURYSYLFXHR-UHFFFAOYSA-N

Formula

C14H16F4O2

SMILES

CCCCCCOC(=O)c1cc(C(F)(F)F)ccc1F

Molecular Weight¹

292.27

• 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	0.7113		Relay (1.0) Calculated Property
ΔfG°	-850.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-1242.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	32.97	kJ/mol	Joback Calculated Property
ΔvapH°	69.63	kJ/mol	Relay (1.0) Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
log10WS	-5.45		Relay (1.0) Calculated Property
logPoct/wat	4.582		Crippen Calculated Property
McVol	198.880	ml/mol	McGowan Calculated Property
Pc	1771.36	kPa	Joback Calculated Property
Inp	[1531.00; 1531.00]
Inp	1531.00		NIST
Inp	1531.00		NIST
Tboil	535.39	K	Relay (1.0) Calculated Property
Tc	726.98	K	Relay (1.0) Calculated Property
Tfus	289.89	K	Relay (1.0) Calculated Property
Vc	0.744	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[528.75; 601.49]	J/mol×K	[626.50; 806.72]
Cp,gas	528.75	J/mol×K	626.50	Joback Calculated Property
Cp,gas	542.70	J/mol×K	656.54	Joback Calculated Property
Cp,gas	555.89	J/mol×K	686.57	Joback Calculated Property
Cp,gas	568.33	J/mol×K	716.61	Joback Calculated Property
Cp,gas	580.06	J/mol×K	746.64	Joback Calculated Property
Cp,gas	591.11	J/mol×K	776.68	Joback Calculated Property
Cp,gas	601.49	J/mol×K	806.72	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-5-trifluoromethylbenzoic acid, hexyl ester.

Sources

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

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