Chemical Properties of Benzene, nitro- (CAS 98-95-3)

Benzene, nitro-

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InChI
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
InChI Key
LQNUZADURLCDLV-UHFFFAOYSA-N
Formula
C6H5NO2
SMILES
O=[N+]([O-])c1ccccc1
Molecular Weight1
123.11
CAS
98-95-3
Other Names
  • Essence of Mirbane
  • Essence of Myrbane
  • Mirbane oil
  • NCI-C60082
  • NSC 9573
  • Nitrobenzeen
  • Nitrobenzen
  • Nitrobenzene
  • Nitrobenzol
  • Oil of Mirbane
  • Oil of Myrbane
  • Rcra waste number U169
  • UN 1662
Sources

Physical Properties

Property Value Unit Source
PAff 800.30 kJ/mol NIST
BasG 769.50 kJ/mol NIST
Δcliquid -3088.08 ± 0.42 kJ/mol NIST
Δcliquid -3096.00 kJ/mol NIST
Δcliquid -3073.80 kJ/mol NIST
EA [0.40; 1.18] eV Show Hide
EA 1.00 ± 0.01 eV NIST
EA 1.01 ± 0.10 eV NIST
EA 1.00 ± 0.06 eV NIST
EA 1.00 ± 0.02 eV NIST
EA 1.02 ± 0.05 eV NIST
EA 1.18 ± 0.05 eV NIST
EA 1.10 eV NIST
EA 0.70 ± 0.20 eV NIST
EA Outlier 0.40 eV NIST
Δf 147.60 kJ/mol Joback Calculated Property
Δfgas 68.53 ± 0.67 kJ/mol NIST
Δfliquid 12.50 ± 0.54 kJ/mol NIST
Δfliquid -16.00 kJ/mol NIST
Δfus 16.70 kJ/mol Joback Calculated Property
Δvap [54.50; 56.10] kJ/mol Show Hide
Δvap 54.50 kJ/mol NIST
Δvap 55.01 ± 0.02 kJ/mol NIST
Δvap 55.00 kJ/mol NIST
Δvap 56.10 ± 1.70 kJ/mol NIST
IE [9.60; 10.80] eV Show Hide
IE 9.94 ± 0.08 eV NIST
IE 9.67 eV NIST
IE 9.80 eV NIST
IE 10.16 ± 0.08 eV NIST
IE 9.92 eV NIST
IE 10.16 ± 0.08 eV NIST
IE 9.87 ± 0.05 eV NIST
IE 9.93 eV NIST
IE 9.60 eV NIST
IE 9.99 eV NIST
IE 9.99 ± 0.01 eV NIST
IE 9.85 ± 0.03 eV NIST
IE 9.94 ± 0.03 eV NIST
IE 9.90 eV NIST
IE 9.86 ± 0.05 eV NIST
IE 9.90 ± 0.03 eV NIST
IE 10.16 ± 0.04 eV NIST
IE 9.70 ± 0.10 eV NIST
IE 9.92 eV NIST
IE 9.86 eV NIST
IE 9.90 eV NIST
IE 9.92 eV NIST
IE 9.93 eV NIST
IE Outlier 10.80 eV NIST
IE 9.93 eV NIST
IE 10.10 ± 0.10 eV NIST
IE 9.88 ± 0.01 eV NIST
IE 10.26 eV NIST
logPoct/wat 1.59 Crippen Calculated Property
Pc 4749.69 kPa Joback Calculated Property
liquid 224.30 J/mol×K NIST
Tboil [478.15; 485.09] K Show Hide
Tboil 483.80 ± 0.40 K NIST
Tboil 484.00 ± 1.00 K NIST
Tboil 484.20 ± 0.50 K NIST
Tboil 483.70 ± 0.50 K NIST
Tboil 484.00 K NIST
Tboil 483.70 ± 0.50 K NIST
Tboil 483.55 ± 0.40 K NIST
Tboil 483.71 ± 0.40 K NIST
Tboil 483.95 ± 0.70 K NIST
Tboil 481.10 ± 1.00 K NIST
Tboil 483.95 ± 0.50 K NIST
Tboil 485.09 ± 0.25 K NIST
Tboil 482.15 ± 1.00 K NIST
Tboil 483.90 ± 0.50 K NIST
Tboil 483.90 ± 0.30 K NIST
Tboil 483.95 ± 0.30 K NIST
Tboil 483.90 ± 0.30 K NIST
Tboil 483.90 ± 0.50 K NIST
Tboil 482.65 ± 0.50 K NIST
Tboil 484.00 ± 0.40 K NIST
Tboil 482.15 ± 2.00 K NIST
Tboil 482.00 ± 2.00 K NIST
Tboil 484.00 ± 0.35 K NIST
Tboil 483.95 ± 1.00 K NIST
Tboil Outlier 478.15 ± 1.50 K NIST
Tc 769.26 K Joback Calculated Property
Tfus [278.80; 279.15] K Show Hide
Tfus 278.90 ± 0.20 K NIST
Tfus Outlier 279.15 ± 1.00 K NIST
Tfus 278.90 ± 0.20 K NIST
Tfus 278.87 ± 0.15 K NIST
Tfus 278.89 ± 0.10 K NIST
Tfus Outlier 279.15 ± 0.50 K NIST
Tfus 278.85 ± 0.50 K NIST
Tfus 278.84 ± 0.07 K NIST
Tfus 278.80 ± 0.08 K NIST
Tfus 278.80 ± 0.08 K NIST
Tfus 278.85 ± 0.20 K NIST
Tfus 279.00 ± 1.50 K NIST
Tfus 278.90 ± 0.30 K NIST
Tfus 279.00 ± 1.50 K NIST
Tfus 278.85 ± 0.20 K NIST
Tfus 278.90 ± 0.30 K NIST
Vc 0.35 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 180.20 J/mol×K 515.2 Joback Calculated Property
Cp,liquid [176.00; 188.70] J/mol×K [293.00; 335.50] Show Hide
Plot of Liquid phase heat capacity.
Cp,liquid 180.20 J/mol×K 293.0 NIST
Cp,liquid 179.90 J/mol×K 293.0 NIST
Cp,liquid 179.95 J/mol×K 293.15 NIST
Cp,liquid 186.73 J/mol×K 298.0 NIST
Cp,liquid 177.80 J/mol×K 298.0 NIST
Cp,liquid 186.69 J/mol×K 298.1 NIST
Cp,liquid 181.13 J/mol×K 298.15 NIST
Cp,liquid 176.00 J/mol×K 303.0 NIST
Cp,liquid 177.40 J/mol×K 303.0 NIST
Cp,liquid 177.30 J/mol×K 303.15 NIST
Cp,liquid 188.70 J/mol×K 335.5 NIST
ΔfusH [10.81; 12.12] kJ/mol [278.80; 278.90] Show Hide
ΔfusH 12.12 kJ/mol 278.8 NIST
ΔfusH 12.12 kJ/mol 278.8 NIST
ΔfusH 12.12 kJ/mol 278.8 NIST
ΔfusH 10.81 kJ/mol 278.9 NIST
ΔvapH [48.50; 56.10] kJ/mol [287.50; 445.00] Show Hide
Plot of Enthalpy of vaporization at a given temperature.
ΔvapH 54.70 kJ/mol 287.5 NIST
ΔvapH 56.10 ± 0.42 kJ/mol 291.0 NIST
ΔvapH 52.50 kJ/mol 293.0 NIST
ΔvapH 54.30 kJ/mol 303.0 NIST
ΔvapH 48.90 kJ/mol 425.0 NIST
ΔvapH 48.50 kJ/mol 445.0 NIST
ΔfusS 43.48 J/mol×K 278.8 NIST
ΔfusS 38.80 J/mol×K 278.9 NIST

Molecular Descriptors

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

Similar Compounds

p-Nitroaniline. Benzene, 1,4-dinitro-. Benzene, 1-methyl-4-nitro-. Phenol, 4-nitro-. m-Nitroaniline. Benzene, 1-bromo-4-nitro-. Benzene, 1-chloro-4-nitro-. Benzene, 1-fluoro-4-nitro-. 1,3-Benzenediamine, 5-nitro-. P-nitrophenyl hydrazine. 4-Nitrophenylhydrazine hydrochloride. Benzene, 1-isocyano-4-nitro-. Benzenamine, N-methyl-4-nitro-. Benzene, 1,3-dinitro-. o-Nitroaniline.

Find more compounds similar to Benzene, nitro-.

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