Chemical Properties of 2-Fluoro-3-(trifluoromethyl)benzoic acid (CAS 115029-22-6)

InChI

InChI=1S/C8H4F4O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)

InChI Key

XVEAMDNSCPPPCP-UHFFFAOYSA-N

Formula

C8H4F4O2

SMILES

O=C(O)c1cccc(C(F)(F)F)c1F

Molecular Weight¹

208.11

CAS

115029-22-6

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• T_boil : Normal Boiling Point 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 Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[167.99; 347.98]	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			-5.20000e+00
Coefficient B			7.89700e-01
Coefficient C			-6.18520e-04
Coefficient D			1.82000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	167.99	J/mol×K	273.00	Calculated Property
Cp,gas	204.82	J/mol×K	353.78	Calculated Property
Cp,gas	236.10	J/mol×K	434.56	Calculated Property
Cp,gas	262.41	J/mol×K	515.33	Calculated Property
Cp,gas	284.31	J/mol×K	596.11	Calculated Property
Cp,gas	302.39	J/mol×K	676.89	Calculated Property
Cp,gas	317.22	J/mol×K	757.67	Calculated Property
Cp,gas	329.38	J/mol×K	838.44	Calculated Property
Cp,gas	339.44	J/mol×K	919.22	Calculated Property
Cp,gas	347.98	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Fluoro-3-(trifluoromethyl)benzoic acid.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.