- InChI
- InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H
- InChI Key
- IQUPABOKLQSFBK-UHFFFAOYSA-N
- Formula
- C6H5NO3
- SMILES
- O=[N+]([O-])c1ccccc1O
- Molecular Weight1
- 139.11
- CAS
- 88-75-5
- Other Names
-
- 2-Hydroxynitrobenzene
- 2-Nitrophenol
- Phenol, o-nitro-
- UN 1663
- o-Hydroxynitrobenzene
- o-Nitrofenol
- o-Nitrophenol
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas 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).
- ΔvapH : Enthalpy of vaporization at a given temperature (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.
- I : 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 |
|---|---|---|---|
| ΔcH°solid | [-2887.00; -2871.00] | kJ/mol |
|
| ΔcH°solid | -2871.00 ± 1.30 | kJ/mol | NIST |
| ΔcH°solid | -2873.27 ± 0.62 | kJ/mol | NIST |
| ΔcH°solid | -2876.30 | kJ/mol | NIST |
| ΔcH°solid | -2887.00 | kJ/mol | NIST |
| ΔcH°solid | -2878.80 | kJ/mol | NIST |
| ΔfG° | -7.02 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | [-132.30; -128.80] | kJ/mol |
|
| ΔfH°gas | -132.30 ± 1.40 | kJ/mol | NIST |
| ΔfH°gas | -128.80 ± 1.60 | kJ/mol | NIST |
| ΔfH°solid | [-210.00; -199.30] | kJ/mol |
|
| ΔfH°solid | -204.60 ± 1.40 | kJ/mol | NIST |
| ΔfH°solid | -202.40 ± 1.00 | kJ/mol | NIST |
| ΔfH°solid | -199.30 | kJ/mol | NIST |
| ΔfH°solid | -210.00 | kJ/mol | NIST |
| ΔfusH° | 22.48 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [72.30; 73.30] | kJ/mol |
|
| ΔsubH° | 72.30 ± 0.28 | kJ/mol | NIST |
| ΔsubH° | 73.30 | kJ/mol | NIST |
| ΔvapH° | 58.40 ± 0.50 | kJ/mol | NIST |
| IE | [9.10; 9.29] | eV |
|
| IE | 9.10 | eV | NIST |
| IE | 9.29 | eV | NIST |
| log10WS | [-1.74; -1.74] |
|
|
| log10WS | -1.74 | Aq. Sol... | |
| log10WS | -1.74 | Estimat... | |
| logPoct/wat | 1.300 | Crippen Calculated Property | |
| McVol | 94.930 | ml/mol | McGowan Calculated Property |
| Pc | 5899.00 | kPa | Joback Calculated Property |
| Inp | [188.90; 1166.00] |
|
|
| Inp | 1166.00 | NIST | |
| Inp | 1149.00 | NIST | |
| Inp | 1136.00 | NIST | |
| Inp | 1099.00 | NIST | |
| Inp | 1133.00 | NIST | |
| Inp | 1154.10 | NIST | |
| Inp | 1127.00 | NIST | |
| Inp | 1126.00 | NIST | |
| Inp | 1149.00 | NIST | |
| Inp | Outlier 188.90 | NIST | |
| Inp | Outlier 189.22 | NIST | |
| I | [1812.00; 1818.00] |
|
|
| I | 1812.00 | NIST | |
| I | 1814.00 | NIST | |
| I | 1818.00 | NIST | |
| I | 1818.00 | NIST | |
| Tboil | [489.20; 490.40] | K |
|
| Tboil | 490.35 | K | KDB |
| Tboil | 489.20 | K | NIST |
| Tboil | 490.40 ± 0.70 | K | NIST |
| Tboil | 490.40 ± 0.40 | K | NIST |
| Tc | 861.12 | K | Joback Calculated Property |
| Tfus | [317.91; 318.05] | K |
|
| Tfus | 317.91 | K | Aq. Sol... |
| Tfus | 318.05 | 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] |
|
| 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 |
| ΔfusH | [17.05; 17.45] | kJ/mol | [316.30; 318.20] |
|
| ΔfusH | 17.05 | kJ/mol | 316.30 | NIST |
| ΔfusH | 17.45 | kJ/mol | 318.00 | NIST |
| ΔfusH | 17.45 | kJ/mol | 318.20 | NIST |
| ΔfusH | 17.45 | kJ/mol | 318.20 | NIST |
| ΔsubH | [54.80; 73.20] | kJ/mol | [282.50; 304.00] |
|
| ΔsubH | 54.80 | kJ/mol | 282.50 | NIST |
| ΔsubH | 73.00 ± 2.00 | kJ/mol | 303.00 | NIST |
| ΔsubH | 73.20 ± 1.30 | kJ/mol | 304.00 | NIST |
| ΔvapH | [54.40; 55.90] | kJ/mol | [339.50; 428.00] |
|
| ΔvapH | 54.40 | kJ/mol | 339.50 | NIST |
| ΔvapH | 55.90 | kJ/mol | 428.00 | NIST |
| ΔfusS | 54.86 | J/mol×K | 318.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.64] | kPa | [319.32; 541.31] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.07924e+01 | |||
| Coefficient B | -2.54411e+03 | |||
| Coefficient C | -7.71340e+01 | |||
| Temperature range, min. | 319.32 | |||
| Temperature range, max. | 541.31 | |||
| Pvap | 1.33 | kPa | 319.32 | Calculated Property |
| Pvap | 3.52 | kPa | 343.99 | Calculated Property |
| Pvap | 7.89 | kPa | 368.65 | Calculated Property |
| Pvap | 15.58 | kPa | 393.32 | Calculated Property |
| Pvap | 27.89 | kPa | 417.98 | Calculated Property |
| Pvap | 46.15 | kPa | 442.65 | Calculated Property |
| Pvap | 71.66 | kPa | 467.31 | Calculated Property |
| Pvap | 105.60 | kPa | 491.98 | Calculated Property |
| Pvap | 148.99 | kPa | 516.64 | Calculated Property |
| Pvap | 202.64 | kPa | 541.31 | Calculated Property |
| Pvap | [1.13; 102.84] | kPa | [364.15; 495.15] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.39908e+02 | |||
| Coefficient B | -1.23899e+04 | |||
| Coefficient C | -1.81502e+01 | |||
| Coefficient D | 9.65481e-06 | |||
| Temperature range, min. | 364.15 | |||
| Temperature range, max. | 495.15 | |||
| Pvap | 1.13 | kPa | 364.15 | Calculated Property |
| Pvap | 2.28 | kPa | 378.71 | Calculated Property |
| Pvap | 4.30 | kPa | 393.26 | Calculated Property |
| Pvap | 7.65 | kPa | 407.82 | Calculated Property |
| Pvap | 12.97 | kPa | 422.37 | Calculated Property |
| Pvap | 21.02 | kPa | 436.93 | Calculated Property |
| Pvap | 32.77 | kPa | 451.48 | Calculated Property |
| Pvap | 49.39 | kPa | 466.04 | Calculated Property |
| Pvap | 72.22 | kPa | 480.59 | Calculated Property |
| Pvap | 102.84 | kPa | 495.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 2-nitro-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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that the value is more than 2 standard deviations away from the
property mean.