Chemical Properties of Benzene, pentafluoronitro- (CAS 880-78-4)

Benzene, pentafluoronitro-

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InChI
InChI=1S/C6F5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9
InChI Key
INUOFQAJCYUOJR-UHFFFAOYSA-N
Formula
C6F5NO2
SMILES
O=[N+]([O-])c1c(F)c(F)c(F)c(F)c1F
Molecular Weight1
213.06
CAS
880-78-4
Other Names
  • 1,2,3,4,5-Pentafluoro-6-nitrobenzene
  • Nitropentafluorobenzene
  • Pentafluoronitrobenzene
Sources

Physical Properties

Property Value Unit Source
EA 1.45 ± 0.11 eV NIST
EA 1.50 ± 0.25 eV NIST
Δf -874.60 kJ/mol Joback Calculated Property
Δfgas -979.30 kJ/mol Joback Calculated Property
Δfus 30.15 kJ/mol Joback Calculated Property
Δvap 47.04 kJ/mol Joback Calculated Property
IE 10.66 eV NIST
logPoct/wat 2.29 Crippen Calculated Property
Pc 3261.58 kPa Joback Calculated Property
liquid 323.13 J/mol×K NIST
Tboil 432.70 K NIST
Tc 736.58 K Joback Calculated Property
Tfus 392.96 K Joback Calculated Property
Ttriple 250.50 ± 0.20 K NIST
Vc 0.44 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 217.45 J/mol×K 536.45 Joback Calculated Property
Cp,liquid 272.96 J/mol×K 298.15 NIST
ΔfusH 11.81 kJ/mol 250.5 NIST
ΔfusH 11.81 kJ/mol 250.5 NIST
ΔfusH 11.81 kJ/mol 250.5 NIST
ΔfusS 47.13 J/mol×K 250.5 NIST

Molecular Descriptors

Joback and Reid Groups
=C< (ring) 6
-NO2 1
-F 5

Similar Compounds

2,3,4,6-Tetrafluoronitrobenzene. Benzene, 1,2,4-trifluoro-5-nitro-. 2,4-Difluoronitrobenzene. Benzene, 1,3-difluoro-4,6-dinitro-. 4-Bromo-2,5-difluoronitrobenzene. Benzene, 1-fluoro-2-nitro-. Benzene, 1-fluoro-3-nitro-. Benzenamine, 2,3,4,5,6-pentafluoro-. Benzenamine, 4-fluoro-3-nitro-. Benzenamine, 2,3,4,6-tetrafluoro-. Benzenamine, 2,3,4,5-tetrafluoro-. 2-Nitro-3,4,6-trifluoroacetanilide. 4-Fluoro-3-nitrotoluene. (Pentafluorophenyl)hydrazine. 3-FLUORO-4-NITROTOLUENE.

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