Chemical Properties of Benzonitrile, 4-nitro- (CAS 619-72-7)

Benzonitrile, 4-nitro-

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InChI
InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H
InChI Key
NKJIFDNZPGLLSH-UHFFFAOYSA-N
Formula
C7H4N2O2
SMILES
N#Cc1ccc([N+](=O)[O-])cc1
Molecular Weight1
148.12
CAS
619-72-7
Other Names
  • 4-Cyanonitrobenzene
  • 4-Nitrobenzonitrile
  • Benzonitrile, p-nitro-
  • p-Cyanonitrobenzene
  • p-Nitrobenzonitrile
Sources

Physical Properties

Property Value Unit Source
PAff 775.70 kJ/mol NIST
BasG 745.10 kJ/mol NIST
EA 1.73 ± 0.10 eV NIST
EA 1.69 ± 0.09 eV NIST
EA 1.77 ± 0.05 eV NIST
Δf 279.57 kJ/mol Joback Calculated Property
Δfgas 191.37 kJ/mol Joback Calculated Property
Δfus 20.41 kJ/mol Joback Calculated Property
Δsub 91.10 ± 1.30 kJ/mol NIST
Δvap 61.18 kJ/mol Joback Calculated Property
IE 10.59 ± 0.05 eV NIST
IE 10.20 ± 0.10 eV NIST
logPoct/wat 1.466 Crippen Calculated Property
Pc 3970.51 kPa Joback Calculated Property
Tboil 645.14 K Joback Calculated Property
Tc 909.48 K Joback Calculated Property
Tfus 416.19 K Joback Calculated Property
Vc 0.427 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 233.38 J/mol×K 645.14 Joback Calculated Property
ΔfusH 17.73 kJ/mol 420.6 NIST
ΔsubH 90.50 ± 1.30 kJ/mol 313.5 NIST

Molecular Descriptors

Joback and Reid Groups
-CN 1
-NO2 1
=C< (ring) 2
=CH- (ring) 4

Similar Compounds

Benzene, 1-methyl-4-nitro-. Benzaldehyde, 4-nitro-. 4-Nitrobenzyl chloride. Benzene, 1-ethynyl-4-nitro-. Benzene, 1-ethyl-4-nitro-. Benzene, 1-(bromomethyl)-4-nitro-. 4-NO2-C6H4CH2OH. Benzene, 1,1'-methylenebis[4-nitro-. Benzene, 1-nitro-4-(phenylmethyl)-. Benzeneacetonitrile, 4-nitro-. Benzeneethanol, 4-nitro-. 1-Bromo-2-(4-nitrophenyl)ethane. Benzene, 1-(1-methylethyl)-4-nitro-. 1-Nitro-4-propylbenzene. 4-Nitro-alpha,alpha,alpha-trifluorotoluene.

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