- InChI
- InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H
- InChI Key
- RTZZCYNQPHTPPL-UHFFFAOYSA-N
- Formula
- C6H5NO3
- SMILES
- O=[N+]([O-])c1cccc(O)c1
- Molecular Weight1
- 139.11
- CAS
- 554-84-7
- Other Names
-
- 1-Hydroxy-3-nitrobenzene
- 3-hydroxynitrobenzene
- 3-nitrophenol
- NSC 1551
- m-Nitrofenol
- m-hydroxynitrobenzene
- m-nitrophenol
- meta-Nitrophenol
- phenol, m-nitro-
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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).
- Tboilr : Boiling point at reduced pressure (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | [-2880.00; -2870.00] | kJ/mol |
|
| ΔcH°solid | -2875.10 ± 0.90 | kJ/mol | NIST |
| ΔcH°solid | -2870.00 ± 1.50 | kJ/mol | NIST |
| ΔcH°solid | -2880.00 | kJ/mol | NIST |
| ΔfH°gas | [-109.30; -105.50] | kJ/mol |
|
| ΔfH°gas | -109.30 ± 1.10 | kJ/mol | NIST |
| ΔfH°gas | -105.50 ± 1.80 | kJ/mol | NIST |
| ΔfH°solid | [-225.00; -200.50] | kJ/mol |
|
| ΔfH°solid | -200.50 ± 1.00 | kJ/mol | NIST |
| ΔfH°solid | -205.70 ± 1.70 | kJ/mol | NIST |
| ΔfH°solid | -225.00 | kJ/mol | NIST |
| ΔfusH° | 22.48 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [91.20; 100.20] | kJ/mol |
|
| ΔsubH° | 91.23 ± 0.49 | kJ/mol | NIST |
| ΔsubH° | 91.20 ± 0.50 | kJ/mol | NIST |
| ΔsubH° | 100.20 ± 0.60 | kJ/mol | NIST |
| ΔsubH° | 100.20 ± 0.60 | kJ/mol | NIST |
| ΔvapH° | 85.90 | kJ/mol | NIST |
| IE | [9.00; 9.33] | eV |
|
| IE | 9.00 | eV | NIST |
| IE | 9.33 | eV | NIST |
| log10WS | [-1.01; -1.01] |
|
|
| log10WS | -1.01 | Aq. Solubility Prediction | |
| log10WS | -1.01 | 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 | [1484.60; 1530.00] |
|
|
| Inp | 1514.00 | NIST | |
| Inp | 1530.00 | NIST | |
| Inp | 1484.60 | NIST | |
| Inp | 1514.00 | NIST | |
| Inp | 1484.60 | NIST | |
| Tboil | 543.45 | K | Relay (1.0) Calculated Property |
| Tfus | [364.00; 370.10] | K |
|
| Tfus | 370.10 | K | Aq. Solubility Prediction |
| Tfus | 370.00 ± 0.20 | K | NIST |
| Tfus | 367.80 ± 0.30 | K | NIST |
| Tfus | 369.15 ± 1.50 | K | NIST |
| Tfus | 369.95 ± 0.20 | K | NIST |
| Tfus | 368.15 ± 1.50 | K | NIST |
| Tfus | Outlier 364.00 ± 0.10 | K | NIST |
| Tfus | 369.00 ± 2.00 | K | NIST |
Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [219.46; 261.60] | J/mol×K | [596.02; 861.41] |
|
| Cp,gas | 219.46 | J/mol×K | 596.02 | Joback Calculated Property |
| Cp,gas | 228.12 | J/mol×K | 640.25 | Joback Calculated Property |
| Cp,gas | 235.97 | J/mol×K | 684.48 | Joback Calculated Property |
| Cp,gas | 243.11 | J/mol×K | 728.71 | Joback Calculated Property |
| Cp,gas | 249.68 | J/mol×K | 772.94 | Joback Calculated Property |
| Cp,gas | 255.80 | J/mol×K | 817.18 | Joback Calculated Property |
| Cp,gas | 261.60 | J/mol×K | 861.41 | Joback Calculated Property |
| ΔfusH | [18.06; 21.30] | kJ/mol | [369.00; 371.20] |
|
| ΔfusH | 18.06 | kJ/mol | 369.00 | NIST |
| ΔfusH | 21.30 | kJ/mol | 369.95 | NIST |
| ΔfusH | 19.20 | kJ/mol | 370.00 | NIST |
| ΔfusH | 19.20 | kJ/mol | 370.00 | NIST |
| ΔfusH | 19.19 | kJ/mol | 371.20 | NIST |
| ΔfusH | 19.19 | kJ/mol | 371.20 | NIST |
| ΔsubH | [76.20; 98.50] | kJ/mol | [319.50; 330.50] |
|
| ΔsubH | 76.20 | kJ/mol | 319.50 | NIST |
| ΔsubH | 98.50 ± 0.60 | kJ/mol | 321.00 | NIST |
| ΔsubH | 92.00 ± 2.00 | kJ/mol | 328.00 | NIST |
| ΔsubH | 91.60 ± 1.70 | kJ/mol | 330.50 | NIST |
| ΔfusS | [51.88; 57.60] | J/mol×K | [369.95; 370.00] |
|
| ΔfusS | 57.60 | J/mol×K | 369.95 | NIST |
| ΔfusS | 51.88 | J/mol×K | 370.00 | NIST |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 467.20 | K | 9.30 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [319.32; 584.92] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 9.89249e+00 | |||
| Coefficient B | -2.32617e+03 | |||
| Coefficient C | -7.71340e+01 | |||
| Temperature range, min. | 319.32 | |||
| Temperature range, max. | 584.92 | |||
| Pvap | 1.33 | kPa | 319.32 | Calculated Property |
| Pvap | 3.78 | kPa | 348.83 | Calculated Property |
| Pvap | 8.76 | kPa | 378.34 | Calculated Property |
| Pvap | 17.44 | kPa | 407.85 | Calculated Property |
| Pvap | 31.03 | kPa | 437.36 | Calculated Property |
| Pvap | 50.60 | kPa | 466.88 | Calculated Property |
| Pvap | 77.02 | kPa | 496.39 | Calculated Property |
| Pvap | 110.94 | kPa | 525.90 | Calculated Property |
| Pvap | 152.75 | kPa | 555.41 | Calculated Property |
| Pvap | 202.65 | kPa | 584.92 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 3-nitro-.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Relationships between fusion, solution, vaporization and sublimation enthalpies of substituted phenols
- Analysis of solute-pyridine intermolecular interactions based on experimental enthalpies of solution and enthalpies of solvation of solutes dissolved in pyridine
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
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property mean.
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