Chemical Properties of Benzonitrile, 4-methyl- (CAS 104-85-8)

Benzonitrile, 4-methyl-

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InChI
InChI=1S/C8H7N/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
InChI Key
VCZNNAKNUVJVGX-UHFFFAOYSA-N
Formula
C8H7N
SMILES
Cc1ccc(C#N)cc1
Molecular Weight1
117.15
CAS
104-85-8
Other Names
  • 1-Cyano-4-methylbenzene
  • 1-Methyl-4-cyanobenzene
  • 4-Cyanotoluene
  • 4-Methylbenzonitrile
  • 4-Methylcyanobenzene
  • 4-Toluenkarbonitril
  • 4-Tolunitrile
  • NSC 70985
  • Nitril kyseliny p-toluylove
  • p-Cyanotoluene
  • p-Methylbenzonitrile
  • p-Toluenenitrile
  • p-Toluic nitrile
  • p-Tolunitril
  • p-Tolunitrile
  • p-Toluonitrile
  • p-Tolylnitrile
Sources

Physical Properties

Property Value Unit Source
Δf 252.44 kJ/mol Joback Calculated Property
Δfgas 181.49 kJ/mol Joback Calculated Property
Δfus 11.63 kJ/mol Joback Calculated Property
Δvap 46.82 kJ/mol Joback Calculated Property
IE [9.31; 9.76] eV Show Hide
IE 9.32 eV NIST
IE 9.31 eV NIST
IE 9.56 ± 0.05 eV NIST
IE 9.76 eV NIST
IE 9.38 eV NIST
IE 9.33 eV NIST
logPoct/wat 1.87 Crippen Calculated Property
Pc 3480.65 kPa Joback Calculated Property
Tboil [377.70; 491.30] K Show Hide
Tboil 490.80 K NIST
Tboil 491.30 ± 0.60 K NIST
Tboil 491.30 ± 0.50 K NIST
Tboil 490.75 ± 1.00 K NIST
Tboil 377.70 K NIST
Tc 749.09 K Joback Calculated Property
Tfus 299.70 ± 1.00 K NIST
Tfus 301.55 ± 0.50 K NIST
Vc 0.40 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 201.15 J/mol×K 516.18 Joback Calculated Property
ΔvapH 48.00 kJ/mol 403.0 NIST

Molecular Descriptors

Joback and Reid Groups
-CN 1
-CH3 1
=CH- (ring) 4
=C< (ring) 2

Similar Compounds

4-Cyanobenzyl radical. 1,4-Benzenedicarbonitrile. Benzonitrile. 1,4-Dicyanobenzene di-N-oxide. Benzonitrile, 4-formyl-. 4-(CH2Cl)-C6H4-CN. Benzonitrile, 4-ethenyl-. .ALPHA.-bromo-p-tolunitrile. Benzonitrile, N-oxide. 3,4-Dimethylbenzoic acid nitrile. Benzonitrile, 3,5-dimethyl-. Benzonitrile, 3-methyl-. 3-Cyanobenzyl radical. 2,4-Dimethylbenzonitrile. 5-Methylisophthalonitrile.

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