- 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
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6129 | Relay (1.0) Calculated Property | |
| ΔcH°solid | [-2879.60; -2848.90] | kJ/mol |
|
| ΔcH°solid | -2868.50 ± 1.00 | kJ/mol | NIST |
| ΔcH°solid | -2863.21 ± 0.54 | kJ/mol | NIST |
| ΔcH°solid | -2848.90 | kJ/mol | NIST |
| ΔcH°solid | -2874.00 | kJ/mol | NIST |
| ΔcH°solid | -2879.60 | kJ/mol | NIST |
| ΔfG° | -7.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-117.70; -114.70] | kJ/mol |
|
| ΔfH°gas | -114.70 ± 1.20 | kJ/mol | NIST |
| ΔfH°gas | -117.70 ± 2.00 | kJ/mol | NIST |
| ΔfH°solid | [-226.70; -207.10] | kJ/mol |
|
| ΔfH°solid | -207.10 ± 1.10 | kJ/mol | NIST |
| ΔfH°solid | -212.40 ± 1.00 | kJ/mol | NIST |
| ΔfH°solid | -226.70 | kJ/mol | NIST |
| ΔfH°solid | -209.00 | kJ/mol | NIST |
| ΔfusH° | 22.48 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [92.39; 99.00] | kJ/mol |
|
| ΔsubH° | 92.39 ± 0.43 | kJ/mol | NIST |
| ΔsubH° | 92.40 | kJ/mol | NIST |
| ΔsubH° | 99.00 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 79.65 | kJ/mol | Relay (1.0) Calculated Property |
| IE | [7.38; 9.52] | eV |
|
| 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] |
|
|
| log10WS | -0.74 | Aq. Solubility Prediction | |
| log10WS | -0.74 | Estimated Solubility | |
| 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] |
|
|
| 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 | 794.85 | K | Relay (1.0) Calculated Property |
| Tfus | [386.41; 386.95] | K |
|
| Tfus | 386.41 | K | Aq. Solubility Prediction |
| Tfus | 386.95 | K | KDB |
| Vc | 0.312 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [219.41; 261.56] | J/mol×K | [595.82; 861.12] |
|
| 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] |
|
| 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] |
|
| 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] |
|
| 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 Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 9.12213e+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 Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 7.50049e+01 | |||
| Coefficient B | -1.28318e+04 | |||
| Coefficient C | -7.64739e+00 | |||
| Coefficient D | 3.52466e-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
Find more compounds similar to Phenol, 4-nitro-.
Mixtures
- Ethanol + Phenol, 4-nitro-
- Isopropyl Alcohol + Phenol, 4-nitro-
- 1-Butanol + Phenol, 4-nitro-
- 1-Pentanol + Phenol, 4-nitro-
- 1-Octanol + Phenol, 4-nitro- + Water
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Crippen Method
- Enhanced partition model of 4-nitrophenol in water - octanol system. Effects of association/dissociation processes
- Thermodynamic properties of paracetamol impurities 4-nitrophenol and 4'-chloroacetanilide and the impact of such impurities on the crystallisation of paracetamol from solution
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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