Chemical Properties of 3-(CF3)-C6H4-CN (CAS 368-77-4)

3-(CF3)-C6H4-CN

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InChI
InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H
InChI Key
OGOBINRVCUWLGN-UHFFFAOYSA-N
Formula
C8H4F3N
SMILES
N#Cc1cccc(C(F)(F)F)c1
Molecular Weight1
171.12
CAS
368-77-4
Other Names
  • 3-(CF3)-C6H4-CN
  • 3-Trifluoromethylbenzonitrile
  • Benzonitrile, 3-(trifluoromethyl)-
  • «alpha»,«alpha»,«alpha»-Trifluoro-m-tolunitrile
  • «alpha»,«alpha»,«alpha»-trifluoro-m-toluonitrile
Sources

Physical Properties

Property Value Unit Source
PAff 791.40 kJ/mol NIST
BasG 760.80 kJ/mol NIST
EA 0.67 ± 0.10 eV NIST
Δf -329.15 kJ/mol Joback Calculated Property
Δfgas -415.59 kJ/mol Joback Calculated Property
Δfus 13.46 kJ/mol Joback Calculated Property
Δvap 43.07 kJ/mol Joback Calculated Property
logPoct/wat 2.58 Crippen Calculated Property
Pc 3049.04 kPa Joback Calculated Property
Tboil 462.00 K NIST
Tboil 462.20 K NIST
Tc 722.52 K Joback Calculated Property
Tfus 288.04 K Joback Calculated Property
Vc 0.44 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 229.98 J/mol×K 510.76 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 2
-F 3
>C< 1
-CN 1
=CH- (ring) 4

Similar Compounds

Benzonitrile, 3,5-bis(trifluoromethyl)-. Benzene, 1,3-bis(trifluoromethyl)-. 1,3,5-Tris(trifluoromethyl)benzene. 3-Fluoro-5-(trifluoromethyl)benzonitrile. 4-Chloro-3-cyanobenzotrifluoride. 2-Fluoro-5-(trifluoromethyl)benzonitrile. 4-Fluoro-3-(trifluoromethyl)benzonitrile. 4-Trifluoromethylbenzoic acid nitrile. m-(Trifluoromethyl)benzyl alcohol. Benzene, 1-(chloromethyl)-3-(trifluoromethyl)-. 3-CF3-C6H4-CCH. M-trifluoromethylbenzyl mercaptan. 3,5-Bis(trifluoromethyl)benzyl alcohol. Benzaldehyde, 3-(trifluoromethyl)-. .ALPHA.,.alpha.,.alpha.,2-tetrafluoro-m-tolunitrile.

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