Chemical Properties of Benzene, 1-methyl-4-nitro- (CAS 99-99-0)

Benzene, 1-methyl-4-nitro-

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InChI
InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
InChI Key
ZPTVNYMJQHSSEA-UHFFFAOYSA-N
Formula
C7H7NO2
SMILES
Cc1ccc([N+](=O)[O-])cc1
Molecular Weight1
137.14
CAS
99-99-0
Other Names
  • 1-Methyl-4-nitrobenzene
  • 4-Methylnitrobenzene
  • 4-NT
  • 4-NT (4-nitrotoluene)
  • 4-Nitrotoluene
  • 4-Nitrotoluol
  • 4-methyl-1-nitrobenzene
  • NCI-C60537
  • NSC 9579
  • PNT
  • Toluene, p-nitro-
  • p-Methylnitrobenzene
  • p-Nitrotoluene
  • para-nitrotoluene
  • toluene, 4-nitro-

Physical Properties

Property Value Unit Source
PAff 815.20 kJ/mol NIST
BasG 782.70 kJ/mol NIST
Δcsolid [-3719.00; -3706.90] kJ/mol Show Hide
Δcsolid -3706.90 ± 2.90 kJ/mol NIST
Δcsolid -3719.00 kJ/mol NIST
EA [0.93; 1.10] eV Show Hide
EA 0.95 ± 0.10 eV NIST
EA 0.97 ± 0.05 eV NIST
EA 0.93 ± 0.09 eV NIST
EA 0.96 ± 0.03 eV NIST
EA 1.10 ± 0.05 eV NIST
Δf 146.39 kJ/mol Joback Calculated Property
Δfgas 30.90 ± 3.90 kJ/mol NIST
Δfsolid -48.20 ± 3.00 kJ/mol NIST
Δfus 18.90 kJ/mol Joback Calculated Property
Δsub [74.80; 79.10] kJ/mol Show Hide
Δsub 74.80 ± 1.00 kJ/mol NIST
Δsub 79.00 ± 3.00 kJ/mol NIST
Δsub 79.10 ± 2.50 kJ/mol NIST
Δsub 79.10 kJ/mol NIST
Δvap 50.70 kJ/mol Joback Calculated Property
IE [9.10; 9.76] eV Show Hide
IE 9.46 ± 0.05 eV NIST
IE 9.46 ± 0.05 eV NIST
IE Outlier 9.10 ± 0.10 eV NIST
IE 9.56 eV NIST
IE 9.76 ± 0.05 eV NIST
IE 9.50 ± 0.10 eV NIST
IE 9.52 eV NIST
IE 9.54 ± 0.01 eV NIST
log10WS [-2.49; -2.49]   Show Hide
log10WS -2.49 Aq. Sol...
log10WS -2.49 Estimat...
logPoct/wat 1.903 Crippen Calculated Property
McVol 103.150 ml/mol McGowan Calculated Property
NFPA Fire 1 KDB
NFPA Health 1 KDB
NFPA Safety 3 KDB
Pc 4098.62 kPa Joback Calculated Property
Inp [205.47; 1212.00]   Show Hide
Inp 1212.00 NIST
Inp 1167.00 NIST
Inp 1170.00 NIST
Inp 1195.00 NIST
Inp 205.47 NIST
I 1986.00 NIST
Tboil 511.49 K KDB
Tc 793.00 K Joback Calculated Property
Tfus [324.75; 325.47] K Show Hide
Tfus 325.47 K Aq. Sol...
Tfus 324.75 K KDB
Ttriple 324.78 ± 0.00 K NIST
Vc 0.402 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [221.40; 276.69] J/mol×K [543.06; 793.00] Show Hide
Cp,gas 221.40 J/mol×K 543.06 Joback Calculated Property
Cp,gas 232.54 J/mol×K 584.72 Joback Calculated Property
Cp,gas 242.85 J/mol×K 626.37 Joback Calculated Property
Cp,gas 252.39 J/mol×K 668.03 Joback Calculated Property
Cp,gas 261.18 J/mol×K 709.68 Joback Calculated Property
Cp,gas 269.27 J/mol×K 751.34 Joback Calculated Property
Cp,gas 276.69 J/mol×K 793.00 Joback Calculated Property
Cp,solid 172.30 J/mol×K 298.15 NIST
ΔfusH [16.81; 16.90] kJ/mol [318.00; 324.80] Show Hide
ΔfusH 16.90 kJ/mol 318.00 NIST
ΔfusH 16.81 kJ/mol 324.80 NIST
ΔfusH 16.81 kJ/mol 324.80 NIST
ΔvapH [49.80; 54.20] kJ/mol [432.00; 467.50] Show Hide
ΔvapH 52.80 kJ/mol 432.00 NIST
ΔvapH 54.20 kJ/mol 440.00 NIST
ΔvapH 49.80 kJ/mol 467.50 NIST
Psub [6.70e-04; 0.07] kPa [278.20; 324.30] Show Hide
Psub 6.70e-04 kPa 278.20 Benchma...
Psub 8.00e-04 kPa 279.60 Benchma...
Psub 1.25e-03 ± 1.75e-04 kPa 283.15 Gas Sat...
Psub 1.13e-03 kPa 283.30 Benchma...
Psub 2.11e-03 kPa 288.20 Benchma...
Psub 1.96e-03 kPa 288.30 Benchma...
Psub 2.71e-03 kPa 290.30 Benchma...
Psub 3.26e-03 kPa 292.20 Benchma...
Psub 3.79e-03 ± 5.31e-04 kPa 293.15 Gas Sat...
Psub 3.32e-03 kPa 293.20 Benchma...
Psub 5.39e-03 kPa 296.80 Benchma...
Psub 5.66e-03 kPa 298.20 Benchma...
Psub 5.99e-03 kPa 298.30 Benchma...
Psub 8.33e-03 kPa 301.40 Benchma...
Psub 0.01 ± 0.00 kPa 303.15 Gas Sat...
Psub 5.11e-03 kPa 303.15 Triacet...
Psub 9.37e-03 kPa 303.20 Benchma...
Psub 0.01 kPa 304.30 Benchma...
Psub 7.96e-03 kPa 307.15 Triacet...
Psub 0.01 kPa 307.40 Benchma...
Psub 0.01 kPa 308.20 Benchma...
Psub 0.02 kPa 308.20 Benchma...
Psub 0.02 kPa 310.30 Benchma...
Psub 0.01 kPa 311.15 Triacet...
Psub 0.03 ± 0.00 kPa 313.15 Gas Sat...
Psub 0.02 kPa 313.20 Benchma...
Psub 0.03 kPa 313.20 Benchma...
Psub 0.03 kPa 314.30 Benchma...
Psub 0.03 kPa 314.30 Benchma...
Psub 0.02 kPa 315.15 Triacet...
Psub 0.03 kPa 315.20 Benchma...
Psub 0.03 kPa 315.70 Benchma...
Psub 0.04 kPa 316.20 Benchma...
Psub 0.04 kPa 316.70 Benchma...
Psub 0.04 kPa 317.20 Benchma...
Psub 0.04 kPa 318.20 Benchma...
Psub 0.04 kPa 318.20 Benchma...
Psub 0.03 kPa 319.15 Triacet...
Psub 0.04 kPa 319.30 Benchma...
Psub 0.05 kPa 320.30 Benchma...
Psub 0.03 kPa 321.15 Triacet...
Psub 0.05 kPa 321.20 Benchma...
Psub 0.06 kPa 322.20 Benchma...
Psub 0.05 kPa 323.10 Benchma...
Psub 0.06 kPa 323.10 Benchma...
Psub 0.06 kPa 323.30 Benchma...
Psub 0.07 kPa 324.30 Benchma...
Pvap [0.08; 0.84] kPa [326.20; 367.90] Show Hide
Pvap 0.08 kPa 326.20 Benchma...
Pvap 0.09 kPa 328.10 Benchma...
Pvap 0.09 kPa 328.10 Benchma...
Pvap 0.10 kPa 329.20 Benchma...
Pvap 0.12 kPa 332.20 Benchma...
Pvap 0.12 kPa 332.20 Benchma...
Pvap 0.12 kPa 333.00 Benchma...
Pvap 0.11 kPa 333.00 Benchma...
Pvap 0.14 kPa 335.30 Benchma...
Pvap 0.16 kPa 338.00 Benchma...
Pvap 0.15 kPa 338.00 Benchma...
Pvap 0.17 kPa 338.20 Benchma...
Pvap 0.20 kPa 341.20 Benchma...
Pvap 0.22 kPa 343.00 Benchma...
Pvap 0.21 kPa 343.00 Benchma...
Pvap 0.24 kPa 344.40 Benchma...
Pvap 0.28 kPa 347.10 Benchma...
Pvap 0.27 kPa 347.90 Benchma...
Pvap 0.29 kPa 348.00 Benchma...
Pvap 0.34 kPa 350.20 Benchma...
Pvap 0.37 kPa 352.90 Benchma...
Pvap 0.37 kPa 353.00 Benchma...
Pvap 0.40 kPa 353.20 Benchma...
Pvap 0.48 kPa 357.90 Benchma...
Pvap 0.50 kPa 358.00 Benchma...
Pvap 0.62 kPa 362.90 Benchma...
Pvap 0.66 kPa 363.00 Benchma...
Pvap 0.79 kPa 367.90 Benchma...
Pvap 0.84 kPa 367.90 Benchma...
ΔfusS 53.10 J/mol×K 318.00 NIST

Similar Compounds

Benzene, 1-methyl-4-nitroso-. Benzene, 1-(chloromethyl)-4-nitro-. Benzene, 1-(bromomethyl)-4-nitro-. Benzaldehyde, 4-nitro-. Benzenemethanol, 4-nitro-. Benzene, 1,1'-methylenebis[4-nitro-. Benzeneacetonitrile, 4-nitro-. Benzene, 1-methyl-3-nitro-. Benzonitrile, 4-nitro-. 4-Nitrobenzyl thiocyanate. Benzene, 1-nitro-4-(phenylmethyl)-. Benzene, 1-ethynyl-4-nitro-. Benzene, 2-chloro-1-methyl-4-nitro-. 3-Nitrobenzyl radical. Benzene, 1,2-dimethyl-4-nitro-.

Find more compounds similar to Benzene, 1-methyl-4-nitro-.

Sources

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