- InChI
- InChI=1S/C6H3N3O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H
- InChI Key
- OXNIZHLAWKMVMX-UHFFFAOYSA-N
- Formula
- C6H3N3O7
- SMILES
-
O=[N+]([O-])c1cc([N+](=O)[O-])
c(O)c([N+](=O)[O-])c1 - Molecular Weight1
- 229.10
- CAS
- 88-89-1
- Other Names
-
- 1,3,5-Trinitrophenol
- 2,4,6-Trinitrofenol
- 2,4,6-Trinitrofenolo
- 2,4,6-Trinitrophenyl
- 2,4,6-trinitrophenol
- 2-Hydroxy-1,3,5-trinitrobenzene
- Acide picrique
- Acido picrico
- C.I. 10305
- Carbazotic Acid
- Hager's reagent
- Kyselina pikrova
- Melinite
- NSC 36947
- Nitroxanthic acid
- Pertite
- Phenol trinitrate
- Picral
- Picronitric acid
- Pikrinezuur
- Pikrinsaeure
- Pikrynowy kwas
- Reflorit
- TNP
- Trinitrophenol
- UN 0154
- picric acid
- picric acid (TNP)
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (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).
- Pvap : Vapor pressure (kPa).
- Tboil : Normal Boiling Point Temperature (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 |
|---|---|---|---|
| ΔfH°gas | -79.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 44.42 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 87.70 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.83 | Aq. Solubility Prediction | |
| logPoct/wat | 1.117 | Crippen Calculated Property | |
| McVol | 129.770 | ml/mol | McGowan Calculated Property |
| Tboil | 531.52 | K | Relay (1.0) Calculated Property |
| Tfus | 395.40 | K | Aq. Solubility Prediction |
Cheméo can also estimate Critical Temperature, Critical Pressure, 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 | [353.28; 394.59] | J/mol×K | [909.46; 1208.76] | 
|
| Cp,gas | 353.28 | J/mol×K | 909.46 | Joback Calculated Property |
| Cp,gas | 360.02 | J/mol×K | 959.34 | Joback Calculated Property |
| Cp,gas | 366.59 | J/mol×K | 1009.23 | Joback Calculated Property |
| Cp,gas | 373.16 | J/mol×K | 1059.11 | Joback Calculated Property |
| Cp,gas | 379.91 | J/mol×K | 1108.99 | Joback Calculated Property |
| Cp,gas | 386.99 | J/mol×K | 1158.88 | Joback Calculated Property |
| Cp,gas | 394.59 | J/mol×K | 1208.76 | Joback Calculated Property |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.28; 105.60] | kPa | [468.15; 598.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 2.60634e+01 | |||
| Coefficient B | -1.28024e+04 | |||
| Coefficient C | -7.21084e-05 | |||
| Coefficient D | 4.74385e-11 | |||
| Temperature range, min. | 468.15 | |||
| Temperature range, max. | 598.15 | |||
| Pvap | 0.28 | kPa | 468.15 | Calculated Property |
| Pvap | 0.63 | kPa | 482.59 | Calculated Property |
| Pvap | 1.36 | kPa | 497.04 | Calculated Property |
| Pvap | 2.81 | kPa | 511.48 | Calculated Property |
| Pvap | 5.59 | kPa | 525.93 | Calculated Property |
| Pvap | 10.71 | kPa | 540.37 | Calculated Property |
| Pvap | 19.85 | kPa | 554.82 | Calculated Property |
| Pvap | 35.64 | kPa | 569.26 | Calculated Property |
| Pvap | 62.18 | kPa | 583.71 | Calculated Property |
| Pvap | 105.60 | kPa | 598.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 2,4,6-trinitro-.
Mixtures
- Phenol, 2,4,6-trinitro- + Water
- Phenol, 2,4,6-trinitro- + Acetic acid
- Ethanol + Phenol, 2,4,6-trinitro-
- Methylene chloride + Phenol, 2,4,6-trinitro- + Water
- 1-Dodecanol + Phenol, 2,4,6-trinitro- + Water
- Toluene + Phenol, 2,4,6-trinitro- + Water
- Benzene + Phenol, 2,4,6-trinitro- + Water
- Dodecane + Phenol, 2,4,6-trinitro- + Water
Sources
- KDB Vapor Pressure Data
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Solubilities and enthalpies of solution of picric acid and picrates at 298.15K in DMF, EtOH and acetic acid
- Solvent Polarity Effect when Amberlite-LA2 Is Used in the Extraction of Picric Acid
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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. Take the time to validate and double check the source of the data.