Chemical Properties of Phenol, 4-nitro- (CAS 100-02-7)

Phenol, 4-nitro-

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InChI
InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
InChI Key
BTJIUGUIPKRLHP-UHFFFAOYSA-N
Formula
C6H5NO3
SMILES
O=[N+]([O-])c1ccc(O)cc1
Molecular Weight1
139.11
CAS
100-02-7
Other Names
  • 1-Hydroxy-4-nitrobenzene
  • 4-Hydroxynitrobenzene
  • 4-Nitrofenol
  • 4-Nitrophenol
  • 4-hydroxy-1-nitrobenzene
  • NCI-C55992
  • NSC 1317
  • Niphen
  • PNP
  • Paranitrofenol
  • Paranitrofenolo
  • Paranitrophenol
  • Phenol, p-nitro-
  • Rcra waste number U170
  • p-Hydroxynitrobenzene
  • p-Nitrofenol
  • p-Nitrophenol
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Physical Properties

Property Value Unit Source
Δcsolid [-2879.60; -2848.90] kJ/mol Show Hide
Δcsolid -2868.50 ± 1.00 kJ/mol NIST
Δcsolid -2863.21 ± 0.54 kJ/mol NIST
Δcsolid -2848.90 kJ/mol NIST
Δcsolid -2874.00 kJ/mol NIST
Δcsolid -2879.60 kJ/mol NIST
Δf -7.02 kJ/mol Joback Calculated Property
Δfgas [-117.70; -114.70] kJ/mol Show Hide
Δfgas -114.70 ± 1.20 kJ/mol NIST
Δfgas -117.70 ± 2.00 kJ/mol NIST
Δfsolid [-226.70; -207.10] kJ/mol Show Hide
Δfsolid -207.10 ± 1.10 kJ/mol NIST
Δfsolid -212.40 ± 1.00 kJ/mol NIST
Δfsolid -226.70 kJ/mol NIST
Δfsolid -209.00 kJ/mol NIST
Δfus 22.48 kJ/mol Joback Calculated Property
Δsub [92.39; 99.00] kJ/mol Show Hide
Δsub 92.39 ± 0.43 kJ/mol NIST
Δsub 92.40 kJ/mol NIST
Δsub 99.00 ± 1.00 kJ/mol NIST
Δvap 60.83 kJ/mol Joback Calculated Property
IE [7.38; 9.52] eV Show Hide
IE 9.10 eV NIST
IE 7.38 eV NIST
IE 8.80 ± 0.10 eV NIST
IE 9.52 eV NIST
IE 9.38 eV NIST
log10WS [-0.74; -0.74]   Show Hide
log10WS -0.74 Aq. Sol...
log10WS -0.74 Estimat...
logPoct/wat 1.300 Crippen Calculated Property
McVol 94.930 ml/mol McGowan Calculated Property
Pc 5899.00 kPa Joback Calculated Property
Inp [260.40; 1588.00]   Show Hide
Inp 1530.00 NIST
Inp 1588.00 NIST
Inp 1562.00 NIST
Inp 1544.80 NIST
Inp 1527.20 NIST
Inp 1539.00 NIST
Inp 1546.10 NIST
Inp 1546.00 NIST
Inp Outlier 260.40 NIST
Inp Outlier 262.33 NIST
Inp 1546.00 NIST
Inp 1530.00 NIST
Inp 1546.10 NIST
Tboil 552.20 K NIST
Tc 861.12 K Joback Calculated Property
Tfus [386.41; 386.95] K Show Hide
Tfus 386.41 K Aq. Sol...
Tfus 386.95 K KDB
Vc 0.311 m3/kmol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas [219.41; 261.56] J/mol×K [595.82; 861.12] Show Hide
Cp,gas 219.41 J/mol×K 595.82 Joback Calculated Property
Cp,gas 228.08 J/mol×K 640.04 Joback Calculated Property
Cp,gas 235.93 J/mol×K 684.25 Joback Calculated Property
Cp,gas 243.08 J/mol×K 728.47 Joback Calculated Property
Cp,gas 249.65 J/mol×K 772.69 Joback Calculated Property
Cp,gas 255.77 J/mol×K 816.90 Joback Calculated Property
Cp,gas 261.56 J/mol×K 861.12 Joback Calculated Property
Cp,solid 144.00 J/mol×K 283.00 NIST
ΔfusH [11.00; 30.12] kJ/mol [368.75; 388.20] Show Hide
ΔfusH 19.30 kJ/mol 368.75 NIST
ΔfusH 30.12 kJ/mol 385.15 NIST
ΔfusH 11.00 kJ/mol 386.40 NIST
ΔfusH 18.25 kJ/mol 387.00 NIST
ΔfusH 24.27 kJ/mol 387.00 NIST
ΔfusH 18.25 kJ/mol 388.20 NIST
ΔfusH 18.25 kJ/mol 388.20 NIST
ΔsubH [91.00; 91.20] kJ/mol [343.00; 345.00] Show Hide
ΔsubH 91.00 ± 2.00 kJ/mol 343.00 NIST
ΔsubH 91.20 ± 1.70 kJ/mol 345.00 NIST
ΔfusS [47.17; 78.20] J/mol×K [368.75; 387.00] Show Hide
ΔfusS 52.30 J/mol×K 368.75 NIST
ΔfusS 78.20 J/mol×K 385.15 NIST
ΔfusS 47.17 J/mol×K 387.00 NIST
ΔfusS 62.70 J/mol×K 387.00 NIST

Correlations

Property Value Unit Temperature (K) Source
Pvap [1.33; 202.65] kPa [319.32; 638.61] The Yaw... Show Hide
Equationln(Pvp) = A + B/(T + C)
Coefficient A9.12213e+00
Coefficient B-2.13960e+03
Coefficient C-7.71340e+01
Temperature range, min.319.32
Temperature range, max.638.61
Pvap 1.33 kPa 319.32 Calculated Property
Pvap 4.12 kPa 354.80 Calculated Property
Pvap 9.87 kPa 390.27 Calculated Property
Pvap 19.78 kPa 425.75 Calculated Property
Pvap 34.87 kPa 461.23 Calculated Property
Pvap 55.85 kPa 496.70 Calculated Property
Pvap 83.11 kPa 532.18 Calculated Property
Pvap 116.78 kPa 567.66 Calculated Property
Pvap 156.72 kPa 603.13 Calculated Property
Pvap 202.65 kPa 638.61 Calculated Property
Pvap [0.25; 2.53] kPa [415.15; 459.15] KDB Vap... Show Hide
Equationln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A7.50049e+01
Coefficient B-1.28318e+04
Coefficient C-7.64739e+00
Coefficient D3.52466e-06
Temperature range, min.415.15
Temperature range, max.459.15
Pvap 0.25 kPa 415.15 Calculated Property
Pvap 0.33 kPa 420.04 Calculated Property
Pvap 0.43 kPa 424.93 Calculated Property
Pvap 0.57 kPa 429.82 Calculated Property
Pvap 0.74 kPa 434.71 Calculated Property
Pvap 0.96 kPa 439.59 Calculated Property
Pvap 1.23 kPa 444.48 Calculated Property
Pvap 1.57 kPa 449.37 Calculated Property
Pvap 2.00 kPa 454.26 Calculated Property
Pvap 2.53 kPa 459.15 Calculated Property

Similar Compounds

Phenol, 4-nitroso-. Bis(p-nitrophenyl) ether. Alpha,alpha,alpha-trifluoro-4'-nitroanisole. 4-Nitrocatechol. Benzene, 1-methoxy-4-nitro-. Phenol, 3-nitro-. Benzene, 1-nitro-4-phenoxy-. 4-Nitrophenyl formate. Carbonochloridic acid, 4-nitrophenyl ester. Phenol, 3-fluoro-4-nitro-. Phenol, 2-chloro-4-nitro-. Phenol, 2,4-dinitro-. Nitroscanate. Acetic acid, trifluoro-, 4-nitrophenyl ester. Phenol, 2-nitro-.

Find more compounds similar to Phenol, 4-nitro-.

Mixtures

Sources

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