- InChI
- InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
- InChI Key
- UFBJCMHMOXMLKC-UHFFFAOYSA-N
- Formula
- C6H4N2O5
- SMILES
-
O=[N+]([O-])c1ccc(O)c([N+](=O)
[O-])c1 - Molecular Weight1
- 184.11
- CAS
- 51-28-5
- Other Names
-
- 1-Hydroxy-2,4-dinitrobenzene
- 2,4-DNP
- 2,4-Dinitrofenol
- 2,4-Dinitrophenol
- ALPHA-DINITROPHENOL
- Aldifen
- Chemox PE
- DNP
- Dinitrofenolo
- Dinitrophenol
- Dinofan
- EK 102
- Fenoxyl Carbon N
- Maroxol-50
- NSC 1532
- Nitro kleenup
- Nitrophen
- Nitrophene
- Phenol, «alpha»-dinitro-
- Rcra waste number P048
- Solfo Black 2B Supra
- Solfo Black B
- Solfo Black BB
- Solfo Black G
- Solfo Black SB
- Tertrosulfur PBR
- Tertrosulfur black pb
- Tertrosulphur Black PB
- Tertrosulphur PBR
- X 32
- «alpha»-Dinitrophenol
- 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 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).
- 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).
- 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 | [-2720.00; -2696.90] | kJ/mol |
|
| ΔcH°solid | -2697.20 ± 3.20 | kJ/mol | NIST |
| ΔcH°solid | -2696.90 ± 2.70 | kJ/mol | NIST |
| ΔcH°solid | -2703.10 ± 2.70 | kJ/mol | NIST |
| ΔcH°solid | -2709.68 | kJ/mol | NIST |
| ΔcH°solid | -2720.00 | kJ/mol | NIST |
| ΔfH°gas | -98.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | [-235.50; -223.00] | kJ/mol |
|
| ΔfH°solid | -235.50 | kJ/mol | NIST |
| ΔfH°solid | -223.00 | kJ/mol | NIST |
| ΔfusH° | 33.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 74.83 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.57 | eV | NIST |
| log10WS | -2.27 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.209 | Crippen Calculated Property | |
| McVol | 112.350 | ml/mol | McGowan Calculated Property |
| Inp | [257.00; 1512.00] |
|
|
| Inp | 1512.00 | NIST | |
| Inp | 1500.00 | NIST | |
| Inp | 1471.00 | NIST | |
| Inp | 257.00 | NIST | |
| Inp | 258.24 | NIST | |
| Inp | 1471.00 | NIST | |
| Inp | 257.00 | NIST | |
| Tboil | 534.75 | K | Relay (1.0) Calculated Property |
| Tfus | [385.95; 388.00] | K |
|
| Tfus | 385.95 | K | KDB |
| Tfus | 388.00 ± 0.20 | 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,gas | [287.94; 327.27] | J/mol×K | [752.84; 1038.93] |
|
| Cp,gas | 287.94 | J/mol×K | 752.84 | Joback Calculated Property |
| Cp,gas | 295.35 | J/mol×K | 800.52 | Joback Calculated Property |
| Cp,gas | 302.21 | J/mol×K | 848.20 | Joback Calculated Property |
| Cp,gas | 308.68 | J/mol×K | 895.88 | Joback Calculated Property |
| Cp,gas | 314.91 | J/mol×K | 943.56 | Joback Calculated Property |
| Cp,gas | 321.06 | J/mol×K | 991.24 | Joback Calculated Property |
| Cp,gas | 327.27 | J/mol×K | 1038.93 | Joback Calculated Property |
| ΔfusH | [24.17; 26.19] | kJ/mol | [383.20; 388.00] |
|
| ΔfusH | 26.19 | kJ/mol | 383.20 | NIST |
| ΔfusH | 24.17 | kJ/mol | 388.00 | NIST |
| ΔfusH | 24.17 | kJ/mol | 388.00 | NIST |
| ΔfusH | 24.17 | kJ/mol | 388.00 | NIST |
| ΔsubH | [104.60; 104.60] | kJ/mol | [293.00; 313.00] |
|
| ΔsubH | 104.60 ± 4.20 | kJ/mol | 293.00 | NIST |
| ΔsubH | 104.60 ± 4.20 | kJ/mol | 313.00 | NIST |
| ΔsubH | 104.60 ± 4.20 | kJ/mol | 313.00 | NIST |
| ΔfusS | 62.30 | J/mol×K | 388.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [2.69e-06; 4.65e-04] | kPa | [293.15; 333.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 3.00816e+01 | |||
| Coefficient B | -1.25851e+04 | |||
| Coefficient C | 3.92271e-03 | |||
| Coefficient D | -6.67004e-09 | |||
| Temperature range, min. | 293.15 | |||
| Temperature range, max. | 333.15 | |||
| Pvap | 2.69e-06 | kPa | 293.15 | Calculated Property |
| Pvap | 5.10e-06 | kPa | 297.59 | Calculated Property |
| Pvap | 9.50e-06 | kPa | 302.04 | Calculated Property |
| Pvap | 1.74e-05 | kPa | 306.48 | Calculated Property |
| Pvap | 3.13e-05 | kPa | 310.93 | Calculated Property |
| Pvap | 5.53e-05 | kPa | 315.37 | Calculated Property |
| Pvap | 9.64e-05 | kPa | 319.82 | Calculated Property |
| Pvap | 1.65e-04 | kPa | 324.26 | Calculated Property |
| Pvap | 2.79e-04 | kPa | 328.71 | Calculated Property |
| Pvap | 4.65e-04 | kPa | 333.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Phenol, 2,4-dinitro-.
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
- Crippen Method
- Joback Method
- KDB
- 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.
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