Chemical Properties of 2-Trifluoromethylbenzoic acid

InChI

InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)

InChI Key

FBRJYBGLCHWYOE-UHFFFAOYSA-N

Formula

C8H5F3O2

SMILES

O=C(O)c1ccccc1C(F)(F)F

Molecular Weight¹

190.12

Other Names

• .alpha.,.alpha.,.alpha.-Trifluoro-o-toluic acid
• 2-(Trifluoromethyl)benzoic acid
• Benzoic acid, 2-(trifluoromethyl)-
• o-Trifluoromethylbenzoic acid

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[520.00; 520.20]	K	[100.00; 100.00]
Tboilr	520.20	K	100.00	NIST
Tboilr	520.00	K	100.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[157.24; 343.95]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-2.55900e+01
Coefficient B			8.37400e-01
Coefficient C			-6.69160e-04
Coefficient D			2.01300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	157.24	J/mol×K	273.00	Calculated Property
Cp,gas	195.83	J/mol×K	353.78	Calculated Property
Cp,gas	228.46	J/mol×K	434.56	Calculated Property
Cp,gas	255.79	J/mol×K	515.33	Calculated Property
Cp,gas	278.45	J/mol×K	596.11	Calculated Property
Cp,gas	297.07	J/mol×K	676.89	Calculated Property
Cp,gas	312.30	J/mol×K	757.67	Calculated Property
Cp,gas	324.76	J/mol×K	838.44	Calculated Property
Cp,gas	335.10	J/mol×K	919.22	Calculated Property
Cp,gas	343.95	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Trifluoromethylbenzoic acid.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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