Chemical Properties of Benzonitrile, 3,5-bis(trifluoromethyl)- (CAS 27126-93-8)

Benzonitrile, 3,5-bis(trifluoromethyl)-

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InChI
InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
InChI Key
CZKHHAOIHXHOSR-UHFFFAOYSA-N
Formula
C9H3F6N
SMILES
N#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Molecular Weight1
239.12
CAS
27126-93-8
Other Names
  • 3,5-Bis(trifluoromethyl)-1-cyanobenzene
  • 3,5-di(Trifluoromethyl)benzonitrile
  • Benzonitrile, 3,5-bis(trifluoromethyl)-
  • Bis(3,5-trifluoromethyl)benzonitrile
Sources

Physical Properties

Property Value Unit Source
EA 1.14 ± 0.09 eV NIST
Δf -911.95 kJ/mol Joback Calculated Property
Δfgas -1044.78 kJ/mol Joback Calculated Property
Δfus 17.49 kJ/mol Joback Calculated Property
Δvap 42.21 kJ/mol Joback Calculated Property
logPoct/wat 3.60 Crippen Calculated Property
Pc 2407.64 kPa Joback Calculated Property
Tboil 533.20 K Joback Calculated Property
Tc 725.09 K Joback Calculated Property
Tfus 316.02 K Joback Calculated Property
Vc 0.54 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 300.29 J/mol×K 533.2 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 3
-F 6
>C< 2
-CN 1
=CH- (ring) 3

Similar Compounds

3-(CF3)-C6H4-CN. 1,3,5-Tris(trifluoromethyl)benzene. Benzene, 1,3-bis(trifluoromethyl)-. 3-Fluoro-5-(trifluoromethyl)benzonitrile. 4-Chloro-3-cyanobenzotrifluoride. 2-Fluoro-5-(trifluoromethyl)benzonitrile. 3,5-Bis(trifluoromethyl)benzyl alcohol. 3,5-Bis(trifluoromethyl)benzyl chloride. 1-Ethynyl-3,5-bis(trifluoromethyl)benzene. 3,5-Bis(trifluoromethyl)benzaldehyde. 4-Fluoro-3-(trifluoromethyl)benzonitrile. 4-Trifluoromethylbenzoic acid nitrile. 3,5-Bis(trifluoromethyl)benzyl bromide. 3,5-Bis(trifluoromethyl)benzylamine. m-(Trifluoromethyl)benzyl alcohol.

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