Chemical Properties of 3,5-Bis(trifluoromethyl)benzoic acid (CAS 725-89-3)

3,5-Bis(trifluoromethyl)benzoic acid

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InChI
InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)
InChI Key
HVFQJWGYVXKLTE-UHFFFAOYSA-N
Formula
C9H4F6O2
SMILES
O=C(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Molecular Weight1
258.12
CAS
725-89-3
Other Names
  • 3,5-di(Trifluoromethyl)benzoic acid
  • Benzoic acid, 3,5-bis(trifluoromethyl)-
  • Bis(3,5-trifluoromethyl)benzoic acid
Sources

Physical Properties

Property Value Unit Source
Δf -1310.87 kJ/mol Joback Calculated Property
Δfgas -1474.47 kJ/mol Joback Calculated Property
Δfus 21.67 kJ/mol Joback Calculated Property
Δvap 55.16 kJ/mol Joback Calculated Property
logPoct/wat 3.42 Crippen Calculated Property
Pc 2896.73 kPa Joback Calculated Property
Tboil 577.17 K Joback Calculated Property
Tc 752.38 K Joback Calculated Property
Tfus 361.78 K Joback Calculated Property
Vc 0.54 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 336.63 J/mol×K 577.17 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-F 6
=CH- (ring) 3
-OH (alcohol) 1
=C< (ring) 3
>C< 2
>C=O (nonring) 1

Similar Compounds

m-(Trifluoromethyl)benzoic acid. methyl 3,5-diCF3-benzoate radical. 4-CF3-C6H4-COOCH3. Ethyl-3-trifluoromethyl benzoate. 3,5-Bis(trifluoromethyl)benzaldehyde. 3-Trifluoromethylbenzoic acid, 3-chloroprop-2-enyl ester. 3-Fluoro-5-(trifluoromethyl)benzoic acid. 3,5-Bis(trifluoromethyl)benzyl alcohol. 3-Trifluoromethylbenzoic acid, 3-methylbut-2-enyl ester. Benzaldehyde, 3-(trifluoromethyl)-. 3-Trifluoromethylbenzoic acid, pent-2-en-4-ynyl ester. 3-Trifluoromethylbenzoic acid, 2,2,2-trichloroethyl ester. m-(Trifluoromethyl)benzyl alcohol. 3-Trifluoromethylbenzoic acid, 3-methylbutyl ester. 4-Fluoro-3-(trifluomethyl)benzoic acid.

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