Chemical Properties of Acetophenone, 4'-nitro- (CAS 100-19-6)

Acetophenone, 4'-nitro-

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InChI
InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3
InChI Key
YQYGPGKTNQNXMH-UHFFFAOYSA-N
Formula
C8H7NO3
SMILES
CC(=O)c1ccc([N+](=O)[O-])cc1
Molecular Weight1
165.15
CAS
100-19-6
Other Names
  • 1-(4-Nitrophenyl)ethan-1-one
  • 1-(4-Nitrophenyl)ethanone
  • 1-Acetyl-4-nitrobenzene
  • 4'-Nitroacetophenone
  • 4-Acetylnitrobenzene
  • 4-Nitroacetophenone
  • Ethanone, 1-(4-nitrophenyl)-
  • Methyl 4-nitrophenyl ketone
  • Methyl-p-nitrophenyl ketone
  • NSC 41590
  • PNAP
  • Paranitroacetophenone
  • p-Acetylnitrobenzene
  • p-Nitroacetophenone
  • p-Nitrophenyl methyl ketone
Sources

Physical Properties

Property Value Unit Source
PAff 824.30 kJ/mol NIST
BasG 792.50 kJ/mol NIST
Δcsolid -3933.00 kJ/mol NIST
EA 1.57 ± 0.10 eV NIST
EA 1.54 ± 0.09 eV NIST
EA 1.41 ± 0.09 eV NIST
Δf 25.89 kJ/mol Joback Calculated Property
Δfgas -106.73 kJ/mol Joback Calculated Property
Δfus 23.09 kJ/mol Joback Calculated Property
Δvap 59.68 kJ/mol Joback Calculated Property
IE [9.98; 10.20] eV Show Hide
IE 10.07 ± 0.02 eV NIST
IE 10.05 eV NIST
IE 9.98 eV NIST
IE 10.20 ± 0.10 eV NIST
logPoct/wat 1.80 Crippen Calculated Property
Pc 3930.78 kPa Joback Calculated Property
Tboil 475.20 K NIST
Tboil 421.70 K NIST
Tc 871.76 K Joback Calculated Property
Tfus 353.65 ± 1.50 K NIST
Vc 0.46 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 276.23 J/mol×K 619.81 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 2
-NO2 1
>C=O (nonring) 1
-CH3 1
=CH- (ring) 4

Similar Compounds

p-Nitrophenacyl bromide. 1-(4-Nitrophenyl)-1-butanone. Benzaldehyde, 4-nitro-. Benzene, 1-ethyl-4-nitro-. 4-Nitrophenylglyoxylic acid. 1,2-Propanedione, 1-(p-nitrophenyl)-. Benzeneethanol, 4-nitro-. Benzene, 1-(1-methylethyl)-4-nitro-. 1-Bromo-2-(4-nitrophenyl)ethane. Benzeneacetonitrile, 4-nitro-. 1-Nitro-4-propylbenzene. 1-tert-Butyl-4-nitrobenzene. Benzene, 1-nitro-4-(2-phenylethyl)-. 4,4'-Dinitrobibenzyl. p-Nitrobutylbenzene.

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