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
  • NITROBENZENE
  • NITROBENZOL
  • NSC 9573
  • Nitrobenzeen
  • Nitrobenzen
  • Oil of Mirbane
  • Oil of Myrbane
  • Rcra waste number U169
  • UN 1662
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Physical Properties

Property Value Unit Source
PAff 800.30 kJ/mol NIST
BasG 769.50 kJ/mol NIST
Δcliquid [-3096.00; -3073.80] kJ/mol Show Hide
Δcliquid -3088.08 ± 0.42 kJ/mol NIST
Δcliquid -3096.00 kJ/mol NIST
Δcliquid -3073.80 kJ/mol NIST
η 0.0016860 Pa×s Ion Pai...
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 [-16.00; 12.50] kJ/mol Show Hide
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
log10WS [-1.81; -1.80]   Show Hide
log10WS -1.81 Aq. Sol...
log10WS -1.80 Estimat...
logPoct/wat 1.595 Crippen Calculated Property
McVol 89.060 ml/mol McGowan Calculated Property
NFPA Fire 1 KDB
NFPA Health 3 KDB
NFPA Safety 2 KDB
Pc 4749.69 kPa Joback Calculated Property
Inp [180.05; 1114.00]   Show Hide
Inp 1049.40 NIST
Inp 1058.30 NIST
Inp 1066.70 NIST
Inp 1049.20 NIST
Inp 1057.40 NIST
Inp 1068.50 NIST
Inp 1048.20 NIST
Inp 1054.00 NIST
Inp 1103.00 NIST
Inp 1103.00 NIST
Inp 1085.00 NIST
Inp 1075.00 NIST
Inp 1075.00 NIST
Inp 1076.00 NIST
Inp 1114.00 NIST
Inp 1071.00 NIST
Inp 1088.00 NIST
Inp 1100.00 NIST
Inp 1100.00 NIST
Inp 1088.80 NIST
Inp 1076.00 NIST
Inp 1081.00 NIST
Inp 1059.00 NIST
Inp 1046.00 NIST
Inp 1052.00 NIST
Inp 1056.00 NIST
Inp 1066.00 NIST
Inp 1076.00 NIST
Inp 1047.00 NIST
Inp 1059.00 NIST
Inp 1062.00 NIST
Inp 1084.00 NIST
Inp 1062.00 NIST
Inp 1068.00 NIST
Inp 1062.00 NIST
Inp 1046.00 NIST
Inp 1057.00 NIST
Inp 1046.00 NIST
Inp 1046.00 NIST
Inp Outlier 180.05 NIST
Inp 1100.00 NIST
Inp 1049.40 NIST
Inp 1068.50 NIST
Inp 1085.00 NIST
Inp 1071.00 NIST
Inp 1076.00 NIST
Inp 1056.00 NIST
Inp 1088.80 NIST
I [1683.00; 1683.00]   Show Hide
I 1683.00 NIST
I 1683.00 NIST
I 1683.00 NIST
liquid 224.30 J/mol×K NIST
Tboil [478.15; 485.09] K Show Hide
Tboil 483.90 K KDB
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 [278.81; 278.82] K Show Hide
Tfus 278.81 K KDB
Tfus 278.82 K Aq. Sol...
Vc 0.345 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [180.20; 230.26] J/mol×K [515.20; 769.26] Show Hide
Cp,gas 180.20 J/mol×K 515.20 Joback Calculated Property
Cp,gas 190.50 J/mol×K 557.54 Joback Calculated Property
Cp,gas 199.95 J/mol×K 599.89 Joback Calculated Property
Cp,gas 208.60 J/mol×K 642.23 Joback Calculated Property
Cp,gas 216.51 J/mol×K 684.57 Joback Calculated Property
Cp,gas 223.71 J/mol×K 726.92 Joback Calculated Property
Cp,gas 230.26 J/mol×K 769.26 Joback Calculated Property
Cp,liquid [176.00; 188.70] J/mol×K [293.00; 335.50] Show Hide
Cp,liquid 179.90 J/mol×K 293.00 NIST
Cp,liquid 180.20 J/mol×K 293.00 NIST
Cp,liquid 179.95 J/mol×K 293.15 NIST
Cp,liquid 186.73 J/mol×K 298.00 NIST
Cp,liquid 177.80 J/mol×K 298.00 NIST
Cp,liquid 186.69 J/mol×K 298.10 NIST
Cp,liquid 181.13 J/mol×K 298.15 NIST
Cp,liquid 176.00 J/mol×K 303.00 NIST
Cp,liquid 177.40 J/mol×K 303.00 NIST
Cp,liquid 177.30 J/mol×K 303.15 NIST
Cp,liquid 188.70 J/mol×K 335.50 NIST
η [0.0015286; 0.0019834] Pa×s [293.15; 308.15] Show Hide
η 0.0019834 Pa×s 293.15 Densiti...
η 0.0017910 Pa×s 298.15 Thermop...
η 0.0016860 Pa×s 298.15 Thermop...
η 0.0018095 Pa×s 298.15 Densiti...
η 0.0016595 Pa×s 303.15 Densiti...
η 0.0016187 Pa×s 303.15 Thermop...
η 0.0015543 Pa×s 308.15 Thermop...
η 0.0015430 Pa×s 308.15 Thermop...
η 0.0015286 Pa×s 308.15 Densiti...
ΔfusH [10.81; 12.12] kJ/mol [278.80; 278.90] Show Hide
ΔfusH 12.12 kJ/mol 278.80 NIST
ΔfusH 12.12 kJ/mol 278.80 NIST
ΔfusH 12.12 kJ/mol 278.80 NIST
ΔfusH 10.81 kJ/mol 278.90 NIST
ΔvapH [48.50; 56.10] kJ/mol [287.50; 445.00] Show Hide
ΔvapH 54.70 kJ/mol 287.50 NIST
ΔvapH 56.10 ± 0.42 kJ/mol 291.00 NIST
ΔvapH 52.50 kJ/mol 293.00 NIST
ΔvapH 54.30 kJ/mol 303.00 NIST
ΔvapH 48.90 kJ/mol 425.00 NIST
ΔvapH 48.50 kJ/mol 445.00 NIST
Pvap [95.30; 95.50] kPa [481.45; 483.05] Show Hide
Pvap 95.50 kPa 481.45 Vapor-l...
Pvap 95.30 kPa 483.05 Vapor-l...
n0 [1.54005; 1.55488]   [293.15; 318.15] Show Hide
n0 1.55488 293.15 A study...
n0 1.54900 293.15 Volumet...
n0 1.55000 298.15 Excess ...
n0 1.55000 298.15 Bubble ...
n0 1.54930 298.15 Physico...
n0 1.54992 298.15 Volumet...
n0 1.55000 298.15 Bubble ...
n0 1.54746 303.15 Volumet...
n0 1.54760 303.15 Excess ...
n0 1.54500 308.15 Volumet...
n0 1.54250 313.15 Volumet...
n0 1.54005 318.15 Volumet...
ρl [1163.32; 1212.99] kg/m3 [283.15; 333.15] Show Hide
ρl 1212.99 kg/m3 283.15 The den...
ρl 1211.53 kg/m3 288.15 Volumet...
ρl 1208.01 kg/m3 288.15 The den...
ρl 1198.80 kg/m3 293.15 Isobari...
ρl 1203.05 kg/m3 293.15 Theoret...
ρl 1203.05 kg/m3 293.15 The den...
ρl 1202.61 kg/m3 293.15 Volumet...
ρl 1198.12 kg/m3 298.15 A combi...
ρl 1198.01 kg/m3 298.15 Volumet...
ρl 1198.91 kg/m3 298.15 Partial...
ρl 1198.00 kg/m3 298.15 Bubble ...
ρl 1198.36 kg/m3 298.15 Ionic s...
ρl 1198.00 kg/m3 298.15 Bubble ...
ρl 1198.20 kg/m3 298.15 The den...
ρl 1198.20 kg/m3 298.15 The phy...
ρl 1193.25 kg/m3 303.15 The den...
ρl 1193.45 kg/m3 303.15 Studies...
ρl 1193.50 kg/m3 303.15 Volumet...
ρl 1193.15 kg/m3 303.15 Theoret...
ρl 1193.40 kg/m3 303.15 Studies...
ρl 1193.25 kg/m3 303.15 The phy...
ρl 1189.60 kg/m3 303.15 Density...
ρl 1188.29 kg/m3 308.15 Studies...
ρl 1189.40 kg/m3 308.15 Density...
ρl 1188.17 kg/m3 308.15 The phy...
ρl 1183.69 kg/m3 313.15 Studies...
ρl 1183.21 kg/m3 313.15 Theoret...
ρl 1187.20 kg/m3 313.15 Density...
ρl 1183.21 kg/m3 313.15 The phy...
ρl 1178.24 kg/m3 318.15 The phy...
ρl 1177.32 kg/m3 318.15 Studies...
ρl 1173.26 kg/m3 323.15 The phy...
ρl 1173.27 kg/m3 323.15 Theoret...
ρl 1163.32 kg/m3 333.15 Theoret...
ΔfusS [38.80; 43.48] J/mol×K [278.80; 278.90] Show Hide
ΔfusS 43.48 J/mol×K 278.80 NIST
ΔfusS 38.80 J/mol×K 278.90 NIST
γ [0.04; 0.04] N/m [303.15; 323.15] Show Hide
γ 0.04 N/m 303.15 Thermo ...
γ 0.04 N/m 313.15 Thermo ...
γ 0.04 N/m 323.15 Thermo ...

Pressure Dependent Properties

Property Value Unit Pressure (kPa) Source
Tboil 483.05 K 95.30 Excess ...
Tfus [299.74; 614.38] K [100000.00; 3000000.00] Show Hide
Tfus 299.74 K 100000.00 Fusion ...
Tfus 320.77 K 200000.00 Fusion ...
Tfus 340.02 K 300000.00 Fusion ...
Tfus 360.41 K 400000.00 Fusion ...
Tfus 378.61 K 500000.00 Fusion ...
Tfus 395.90 K 600000.00 Fusion ...
Tfus 412.30 K 700000.00 Fusion ...
Tfus 427.24 K 800000.00 Fusion ...
Tfus 442.98 K 900000.00 Fusion ...
Tfus 462.61 K 1000000.00 Fusion ...
Tfus 516.38 K 1500000.00 Fusion ...
Tfus 565.62 K 2000000.00 Fusion ...
Tfus 595.88 K 2500000.00 Fusion ...
Tfus 614.38 K 3000000.00 Fusion ...

Datasets

Speed of sound, m/s

Fixed Measured
Temperature, K - Liquid Pressure, kPa - Liquid Frequency, MHz - Liquid Speed of sound, m/s - Liquid
303.15 100.00 2.0 1445.6
Reference

Correlations

Property Value Unit Temperature (K) Source
Pvap [1.33; 202.63] kPa [359.28; 513.96] The Yaw... Show Hide
Equationln(Pvp) = A + B/(T + C)
Coefficient A1.53379e+01
Coefficient B-4.64614e+03
Coefficient C-5.05750e+01
Temperature range, min.359.28
Temperature range, max.513.96
Pvap 1.33 kPa 359.28 Calculated Property
Pvap 2.95 kPa 376.47 Calculated Property
Pvap 6.02 kPa 393.65 Calculated Property
Pvap 11.49 kPa 410.84 Calculated Property
Pvap 20.67 kPa 428.03 Calculated Property
Pvap 35.33 kPa 445.21 Calculated Property
Pvap 57.75 kPa 462.40 Calculated Property
Pvap 90.75 kPa 479.59 Calculated Property
Pvap 137.72 kPa 496.77 Calculated Property
Pvap 202.63 kPa 513.96 Calculated Property
Pvap [6.43e-03; 4167.87] kPa [278.91; 719.00] KDB Vap... Show Hide
Equationln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A1.29288e+02
Coefficient B-1.14658e+04
Coefficient C-1.66824e+01
Coefficient D9.14721e-06
Temperature range, min.278.91
Temperature range, max.719.00
Pvap 6.43e-03 kPa 278.91 Calculated Property
Pvap 0.26 kPa 327.81 Calculated Property
Pvap 3.31 kPa 376.71 Calculated Property
Pvap 20.44 kPa 425.61 Calculated Property
Pvap 80.01 kPa 474.51 Calculated Property
Pvap 232.70 kPa 523.40 Calculated Property
Pvap 556.46 kPa 572.30 Calculated Property
Pvap 1169.96 kPa 621.20 Calculated Property
Pvap 2264.56 kPa 670.10 Calculated Property
Pvap 4167.87 kPa 719.00 Calculated Property

Similar Compounds

Nitrobenzene-D5. Benzene, 1,4-dinitro-. Benzene, 1,3-dinitro-. 1-Nitro-2-nitrosobenzene. Benzene, 1,2-dinitro-. Benzene, nitroso-. Naphthalene, 2-nitro-. Benzene, 1-isocyano-4-nitro-. 2-Nitroanthracene. Phenanthrene, 2-nitro-. 1-iodo-4-nitrobenzene. Benzene, 1-iodo-4-nitro-. Benzene, 1-iodo-3-nitro-. Benzene, 1-chloro-4-nitro-. Benzene, 1-bromo-4-nitro-.

Find more compounds similar to Benzene, nitro-.

Mixtures

Find more mixtures with Benzene, nitro-.

Sources

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.