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
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
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
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
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
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
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
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
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
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
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
T(K)
Ideal gas heat capacity (J/mol×K)
180
190
200
210
220
230
600
700
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
T(K)
Liquid phase heat capacity (J/mol×K)
176
178
180
182
184
186
188
300
310
320
330
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
T(K)
Dynamic viscosity (Pa×s)
1.50e-3
1.60e-3
1.70e-3
1.80e-3
1.90e-3
2.00e-3
295
300
305
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
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
T(K)
Enthalpy of vaporization at a given temperature (kJ/mol)
48
50
52
54
56
300
350
400
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
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
T(K)
Refractive Index
1.54
1.55
1.55
1.56
300
310
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
T(K)
Liquid Density (kg/m3)
1160
1170
1180
1190
1200
1210
300
320
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
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
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
P(kPa)
Melting point (K)
300
350
400
450
500
550
600
1000000
2000000
3000000
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
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
T(K)
Vapor pressure (kPa)
0
50
100
150
200
400
450
500
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
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
T(K)
Vapor pressure (kPa)
0
1000
2000
3000
4000
400
600
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.