Chemical Properties of 2,4,6-Cycloheptatriene-1-carbonitrile (CAS 13612-59-4)

2,4,6-Cycloheptatriene-1-carbonitrile

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InChI
InChI=1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-6,8H
InChI Key
LADCKIXFXIKHQM-UHFFFAOYSA-N
Formula
C8H7N
SMILES
N#CC1C=CC=CC=C1
Molecular Weight1
117.15
CAS
13612-59-4
Other Names
  • 1,3,5-Cycloheptatriene-7-carbonitrile
  • 1-Cyano-2,4,6-cycloheptatriene
  • 2,4,6-Cycloheptatrienecarbonitrile
  • 7-Cyano-1,3,5-cycloheptatriene
  • 7-Cyanocycloheptatriene
  • 7-cyanotropilidene
Sources

Physical Properties

Property Value Unit Source
Δf 251.89 kJ/mol Joback Calculated Property
Δfgas 177.93 kJ/mol Joback Calculated Property
Δfus 11.38 kJ/mol Joback Calculated Property
Δvap 45.36 kJ/mol Joback Calculated Property
IE 8.89 eV NIST
logPoct/wat 1.81 Crippen Calculated Property
Pc 3572.80 kPa Joback Calculated Property
Tboil 505.82 K Joback Calculated Property
Tc 745.17 K Joback Calculated Property
Tfus 251.05 K Joback Calculated Property
Vc 0.39 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 203.17 J/mol×K 505.82 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-CN 1
>CH- (ring) 1
=CH- (ring) 6

Similar Compounds

1,3,5-Cycloheptatriene, 7-ethyl-. Bi-2,4,6-cycloheptatrien-1-yl. 7,7'-bis(Cycloheptatrienyl). 1,3,6-Heptatriene, 5-methyl-. 1,3,5-Cycloheptatriene, 3,7,7-trimethyl-. Cycloheptatrienyl radical. 1,3,5-Cycloheptatriene. 3,4,7,7-tetramethylcyclohepta-1,3,5-triene. 1-(E,Z,Z)-3,5,8-undecatetraene. 1-(E,E,Z)-3,5,8-undecatetraene. 1,3,5,8-Undecatetraene. Bicyclo[4.4.1]undeca-1,3,5,8-tetralene. 2,4-Heptadiene, 2,6-dimethyl-. (Z,E,E)-2,4,6-nonatriene. fucoserratene.

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