Chemical Properties of Phthalonitrile (CAS 91-15-6)

Phthalonitrile

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InChI
InChI=1S/C8H4N2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H
InChI Key
XQZYPMVTSDWCCE-UHFFFAOYSA-N
Formula
C8H4N2
SMILES
N#Cc1ccccc1C#N
Molecular Weight1
128.13
CAS
91-15-6
Other Names
  • 1,2-Benzendikarbonitril
  • 1,2-Benzodinitrile
  • 1,2-Dicyanobenzene
  • Ftalodinitril
  • Ftalonitril
  • NSC 17562
  • Phthalic acid dinitrile
  • Phthalodinitrile
  • Phthalonitrile
  • USAF ND-09
  • o-Benzenedicarbonitrile
  • o-Benzenedinitrile
  • o-Cyanobenzonitrile
  • o-Dicyanobenzene
  • o-PDN
  • o-Phthalodinitrile
Sources

Physical Properties

Property Value Unit Source
Δcsolid -4000.36 ± 0.67 kJ/mol NIST
Δcsolid -3994.90 kJ/mol NIST
EA 0.95 ± 0.09 eV NIST
EA 1.11 ± 0.13 eV NIST
Δf 385.62 kJ/mol Joback Calculated Property
Δfgas 368.30 kJ/mol NIST
Δfgas 367.50 ± 1.90 kJ/mol NIST
Δfgas 362.00 kJ/mol NIST
Δfsolid 281.40 ± 1.90 kJ/mol NIST
Δfsolid 280.60 ± 1.20 kJ/mol NIST
Δfsolid 275.10 kJ/mol NIST
Δfus 13.14 kJ/mol Joback Calculated Property
Δsub 86.90 ± 1.50 kJ/mol NIST
Δsub 86.90 kJ/mol NIST
Δsub 86.90 ± 1.50 kJ/mol NIST
Δvap 57.30 kJ/mol Joback Calculated Property
IE [9.90; 10.27] eV Show Hide
IE 9.90 eV NIST
IE 9.90 eV NIST
IE 10.27 eV NIST
IE 10.10 eV NIST
logPoct/wat 1.43 Crippen Calculated Property
Pc 3380.21 kPa Joback Calculated Property
solid,1 bar 192.40 J/mol×K NIST
solid,1 bar 192.40 J/mol×K NIST
Tboil 424.00 ± 1.00 K NIST
Tc 866.90 K Joback Calculated Property
Tfus 414.00 K NIST
Tfus 412.92 ± 0.25 K NIST
Tfus 413.05 ± 0.20 K NIST
Ttriple 414.00 ± 0.20 K NIST
Ttriple 414.00 ± 0.10 K NIST
Vc 0.43 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
Cp,solid 161.30 J/mol×K 298.15 NIST
Cp,solid 161.30 J/mol×K 298.15 NIST
ΔfusH [20.00; 20.00] kJ/mol [414.00; 414.10] Show Hide
ΔfusH 20.00 kJ/mol 414.0 NIST
ΔfusH 20.00 kJ/mol 414.0 NIST
ΔfusH 20.00 kJ/mol 414.1 NIST
ΔfusH 20.00 kJ/mol 414.1 NIST
ΔfusS 48.26 J/mol×K 414.0 NIST
ΔfusS 48.26 J/mol×K 414.0 NIST

Molecular Descriptors

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

Similar Compounds

Benzonitrile, 2-methyl-. 2,6-Dimethylbenzonitrile. 2,4-Dimethylbenzonitrile. 2,5-Dimethylbenzonitrile. Benzonitrile, 2,3-dimethyl-. 1,2,4,5-Tetracyanobenzene. Benzene-1,2,4-tricarbonitrile. Benzonitrile, 2,4,6-trimethyl-. O-ethylbenzonitrile. 2-Cyanobenzaldehyde. 3,4-Dimethylbenzoic acid nitrile. Benzonitrile. 4-Bromo-2-methylbenzonitrile. 3-Cyanobenzyl radical. Benzonitrile, 3-methyl-.

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