Chemical Properties of 1,3-Benzenedicarbonitrile (CAS 626-17-5)

1,3-Benzenedicarbonitrile

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InChI
InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H
InChI Key
LAQPNDIUHRHNCV-UHFFFAOYSA-N
Formula
C8H4N2
SMILES
N#Cc1cccc(C#N)c1
Molecular Weight1
128.13
CAS
626-17-5
Other Names
  • 1,3-Benzendikarbonitril
  • 1,3-Benzenedicarbonitrile
  • 1,3-Benzodinitrile
  • 3-Cyanobenzonitrile
  • Dinitrile of isophthalic acid
  • IPN
  • Isoftalodinitril
  • Isoftalonitril
  • Isophtalonitrile
  • Isophthalodinitrile
  • Isophthalonitrile
  • NSC 87880
  • Nitril kyseliny isoftalove
  • benzene-1,3-dicarbonitrile
  • m-Benzenedinitrile
  • m-Cyanobenzonitrile
  • m-Dicyanobenzene
  • m-Phthalodinitrile
Sources

Physical Properties

Property Value Unit Source
PAff 779.30 kJ/mol NIST
BasG 750.40 kJ/mol NIST
Δcsolid -3992.29 ± 0.75 kJ/mol NIST
EA 0.91 ± 0.10 eV NIST
Δf 385.62 kJ/mol Joback Calculated Property
Δfgas 362.70 ± 2.00 kJ/mol NIST
Δfsolid 272.60 ± 1.30 kJ/mol NIST
Δfus 13.14 kJ/mol Joback Calculated Property
Δsub 90.10 ± 1.50 kJ/mol NIST
Δsub 90.10 kJ/mol NIST
Δsub 90.10 ± 1.50 kJ/mol NIST
Δvap 57.30 kJ/mol Joback Calculated Property
IE 10.20 eV NIST
IE 10.60 eV NIST
logPoct/wat 1.430 Crippen Calculated Property
Pc 3380.21 kPa Joback Calculated Property
Tboil 618.26 K Joback Calculated Property
Tc 866.90 K Joback Calculated Property
Tfus 348.84 K Joback Calculated Property
Vc 0.427 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 213.21 J/mol×K 618.26 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-CN 2
=CH- (ring) 4
=C< (ring) 2

Similar Compounds

5-Methylisophthalonitrile. 3-Cyanobenzyl radical. Benzonitrile, 3-methyl-. Benzonitrile, 3,5-dimethyl-. 3,4-Dimethylbenzoic acid nitrile. Benzonitrile, 2,3-dimethyl-. 2,5-Dimethylbenzonitrile. 3-Cyanobenzaldehyde. Benzonitrile. Benzonitrile, 3-(bromomethyl)-. Benzene-1,2,4-tricarbonitrile. 1,2,4,5-Tetracyanobenzene. 2,6-Dimethylbenzonitrile. 2,4-Dimethylbenzonitrile. Benzonitrile, 2-methyl-.

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