- 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)
- 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).
- 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).
- 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).
- Pvap : Vapor pressure (kPa).
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- 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 |
|---|---|---|---|
| ΔcH°solid | [-2610.00; -2560.00] | kJ/mol |
|
| ΔcH°solid | -2571.90 ± 1.70 | kJ/mol | NIST |
| ΔcH°solid | -2575.90 ± 1.30 | kJ/mol | NIST |
| ΔcH°solid | -2560.00 | kJ/mol | NIST |
| ΔcH°solid | -2569.10 ± 2.60 | kJ/mol | NIST |
| ΔcH°solid | -2567.60 ± 2.60 | kJ/mol | NIST |
| ΔcH°solid | -2578.60 ± 2.50 | kJ/mol | NIST |
| ΔcH°solid | -2564.88 | kJ/mol | NIST |
| ΔcH°solid | Outlier -2610.00 | kJ/mol | NIST |
| ΔfH°gas | -79.15 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | [-224.90; -214.00] | kJ/mol |
|
| ΔfH°solid | -217.90 ± 2.00 | kJ/mol | NIST |
| ΔfH°solid | -214.00 ± 1.30 | kJ/mol | NIST |
| ΔfH°solid | -224.90 | kJ/mol | NIST |
| ΔfusH° | 44.42 | kJ/mol | Joback Calculated Property |
| ΔsubH° | 105.10 ± 1.60 | kJ/mol | NIST |
| ΔvapH° | 87.79 | 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 | [393.40; 395.60] | K |
|
| Tfus | 395.40 | K | Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value |
| Tfus | 395.40 | K | Aq. Solubility Prediction |
| Tfus | 395.15 ± 0.20 | K | NIST |
| Tfus | 395.60 ± 2.00 | K | NIST |
| Tfus | 394.10 ± 0.60 | K | NIST |
| Tfus | 394.95 ± 0.30 | K | NIST |
| Tfus | 395.00 ± 2.00 | K | NIST |
| Tfus | Outlier 393.40 ± 0.30 | K | NIST |
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,solid | 239.70 | J/mol×K | 293.00 | NIST |
| ΔfusH | [17.10; 17.10] | kJ/mol | [394.10; 394.10] |
|
| ΔfusH | 17.10 | kJ/mol | 394.10 | NIST |
| ΔfusH | 17.10 | kJ/mol | 394.10 | NIST |
| ΔfusH | 17.10 | kJ/mol | 394.10 | NIST |
| ΔvapH | [106.40; 106.40] | kJ/mol | [533.00; 533.00] |
|
| ΔvapH | 106.40 | kJ/mol | 533.00 | NIST |
| ΔvapH | 106.40 | kJ/mol | 533.00 | NIST |
| ΔfusS | 43.40 | J/mol×K | 394.10 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [179.01; 365.38] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -3.20000e-01 | |||
| Coefficient B | 8.28580e-01 | |||
| Coefficient C | -6.91280e-04 | |||
| Coefficient D | 2.28400e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 179.01 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 216.41 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 247.95 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 274.35 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 296.34 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 314.64 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 329.97 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 343.06 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 354.62 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 365.38 | J/mol×K | 1000.00 | Calculated Property |
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [0.28; 105.60] | kPa | [468.15; 598.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K | |||
| Coefficient A | 2.60634e+01 | |||
| Coefficient B | -1.28024e+04 | |||
| Coefficient C | -7.21084e-05 | |||
| Coefficient D | 4.74385e-11 | |||
| Coefficient E | 0.00000e+00 | |||
| 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
- Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
- 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
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