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

InChI

InChI=1S/C12H12F4O2/c1-2-3-6-18-11(17)9-7-8(12(14,15)16)4-5-10(9)13/h4-5,7H,2-3,6H2,1H3

InChI Key

ANKINYCIUGMVLB-UHFFFAOYSA-N

Formula

C12H12F4O2

SMILES

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

Molecular Weight¹

264.22

• 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	0.6264		Relay (1.0) Calculated Property
ΔfG°	-867.01	kJ/mol	Joback Calculated Property
ΔfH°gas	-1205.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.79	kJ/mol	Joback Calculated Property
ΔvapH°	63.30	kJ/mol	Relay (1.0) Calculated Property
IE	9.63	eV	Relay (1.0) Calculated Property
log10WS	-4.56		Relay (1.0) Calculated Property
logPoct/wat	3.801		Crippen Calculated Property
McVol	170.700	ml/mol	McGowan Calculated Property
Pc	2096.50	kPa	Joback Calculated Property
Inp	[1308.00; 1308.00]
Inp	1308.00		NIST
Inp	1308.00		NIST
Tboil	507.09	K	Relay (1.0) Calculated Property
Tc	698.60	K	Relay (1.0) Calculated Property
Tfus	279.29	K	Relay (1.0) Calculated Property
Vc	0.635	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[429.48; 496.11]	J/mol×K	[580.74; 764.11]
Cp,gas	429.48	J/mol×K	580.74	Joback Calculated Property
Cp,gas	442.29	J/mol×K	611.30	Joback Calculated Property
Cp,gas	454.38	J/mol×K	641.86	Joback Calculated Property
Cp,gas	465.79	J/mol×K	672.43	Joback Calculated Property
Cp,gas	476.53	J/mol×K	702.99	Joback Calculated Property
Cp,gas	486.63	J/mol×K	733.55	Joback Calculated Property
Cp,gas	496.11	J/mol×K	764.11	Joback Calculated Property

Similar Compounds

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

Sources

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

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