- InChI
- InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3
- InChI Key
- RMBFBMJGBANMMK-UHFFFAOYSA-N
- Formula
- C7H6N2O4
- SMILES
-
Cc1ccc([N+](=O)[O-])cc1[N+](=O
)[O-] - Molecular Weight1
- 182.13
- CAS
- 121-14-2
- Other Names
-
- 1-Methyl-2,4-Dinitrobenzene
- 2,4-DNT
- 2,4-Dinitrotoluene
- 2,4-Dinitrotoluol
- 4-Methyl-1,3-dinitrobenzene
- 6-Methyl-1,3-dinitrobenzene
- Dinitrotoluol
- NCI-C01865
- NSC 7194
- Rcra waste number U105
- Toluene, 2,4-dinitro-
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- EA : Electron affinity (eV).
- 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).
- 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).
- Psub : Sublimation 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 |
|---|---|---|---|
| EA | 1.60 ± 0.05 | eV | NIST |
| ΔfG° | 172.31 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | 33.20 ± 3.30 | kJ/mol | NIST |
| ΔfH°solid | [-66.40; -29.00] | kJ/mol |
|
| ΔfH°solid | -66.40 ± 3.00 | kJ/mol | NIST |
| ΔfH°solid | -40.00 | kJ/mol | NIST |
| ΔfH°solid | -29.00 | kJ/mol | NIST |
| ΔfusH° | 29.87 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [99.60; 100.00] | kJ/mol |
|
| ΔsubH° | 99.60 ± 2.50 | kJ/mol | NIST |
| ΔsubH° | 100.00 ± 1.00 | kJ/mol | NIST |
| ΔvapH° | 67.96 | kJ/mol | Joback Calculated Property |
| log10WS | [-2.82; -2.82] |
|
|
| log10WS | -2.82 | Aq. Sol... | |
| log10WS | -2.82 | Estimat... | |
| logPoct/wat | 1.811 | Crippen Calculated Property | |
| McVol | 120.570 | ml/mol | McGowan Calculated Property |
| Pc | 4082.92 | kPa | Joback Calculated Property |
| Inp | [261.80; 1550.09] |
|
|
| Inp | 1549.11 | NIST | |
| Inp | 1550.09 | NIST | |
| Inp | 1497.00 | NIST | |
| Inp | 1537.00 | NIST | |
| Inp | 1531.81 | NIST | |
| Inp | 1541.10 | NIST | |
| Inp | 1498.00 | NIST | |
| Inp | 1537.00 | NIST | |
| Inp | 1537.00 | NIST | |
| Inp | Outlier 262.61 | NIST | |
| Inp | Outlier 261.80 | NIST | |
| Inp | 1549.11 | NIST | |
| Inp | 1497.00 | NIST | |
| I | [2420.00; 2420.00] |
|
|
| I | 2420.00 | NIST | |
| I | 2420.00 | NIST | |
| I | 2420.00 | NIST | |
| Tboil | 699.88 | K | Joback Calculated Property |
| Tc | 974.05 | K | Joback Calculated Property |
| Tfus | [340.00; 345.00] | K |
|
| Tfus | 342.53 | K | Aq. Sol... |
| Tfus | 341.00 ± 0.10 | K | NIST |
| Tfus | 344.30 ± 0.50 | K | NIST |
| Tfus | 345.00 ± 1.00 | K | NIST |
| Tfus | 343.00 ± 1.50 | K | NIST |
| Tfus | 340.00 ± 1.00 | K | NIST |
| Vc | 0.483 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [299.55; 345.36] | J/mol×K | [699.88; 974.05] |
|
|
T(K) Ideal gas heat capacity (J/mol×K) 300 310 320 330 340 700 800 900 | ||||
| Cp,gas | 299.55 | J/mol×K | 699.88 | Joback Calculated Property |
| Cp,gas | 309.27 | J/mol×K | 745.58 | Joback Calculated Property |
| Cp,gas | 318.09 | J/mol×K | 791.27 | Joback Calculated Property |
| Cp,gas | 326.05 | J/mol×K | 836.97 | Joback Calculated Property |
| Cp,gas | 333.22 | J/mol×K | 882.66 | Joback Calculated Property |
| Cp,gas | 339.64 | J/mol×K | 928.36 | Joback Calculated Property |
| Cp,gas | 345.36 | J/mol×K | 974.05 | Joback Calculated Property |
| Cp,solid | 255.00 | J/mol×K | 325.00 | NIST |
| ΔfusH | [20.12; 20.90] | kJ/mol | [343.30; 345.00] |
|
| ΔfusH | 20.12 | kJ/mol | 343.30 | NIST |
| ΔfusH | 20.12 | kJ/mol | 343.30 | NIST |
| ΔfusH | 20.90 | kJ/mol | 345.00 | NIST |
| ΔsubH | [94.70; 98.30] | kJ/mol | [292.50; 337.00] |
|
| ΔsubH | 94.70 ± 2.30 | kJ/mol | 292.50 | NIST |
| ΔsubH | 95.80 ± 1.30 | kJ/mol | 310.50 | NIST |
| ΔsubH | 98.30 ± 2.50 | kJ/mol | 337.00 | NIST |
| ΔvapH | [58.20; 76.90] | kJ/mol | [396.50; 522.50] |
|
| ΔvapH | 70.20 | kJ/mol | 396.50 | NIST |
| ΔvapH | 76.90 | kJ/mol | 458.00 | NIST |
| ΔvapH | 58.20 | kJ/mol | 522.50 | NIST |
| Psub | [1.01e-04; 3.16e-03] | kPa | [308.15; 338.15] |
|
|
T(K) Sublimation pressure (kPa) 0 5.00e-4 1.00e-3 1.50e-3 2.00e-3 2.50e-3 3.00e-3 310 320 330 | ||||
| Psub | 1.01e-04 | kPa | 308.15 | Triacet... |
| Psub | 1.98e-04 | kPa | 313.15 | Triacet... |
| Psub | 3.69e-04 | kPa | 318.15 | Triacet... |
| Psub | 6.67e-04 | kPa | 323.15 | Triacet... |
| Psub | 1.16e-03 | kPa | 328.15 | Triacet... |
| Psub | 1.97e-03 | kPa | 333.15 | Triacet... |
| Psub | 3.16e-03 | kPa | 338.15 | Triacet... |
| ΔfusS | 61.00 | J/mol×K | 345.00 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.66] | kPa | [434.64; 630.47] |
The Yaw...
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.78315e+01 | |||
| Coefficient B | -8.56181e+03 | |||
| Coefficient C | 5.33810e+01 | |||
| Temperature range, min. | 434.64 | |||
| Temperature range, max. | 630.47 | |||
|
T(K) Vapor pressure (kPa) 0 50 100 150 200 450 500 550 600 | ||||
| Pvap | 1.33 | kPa | 434.64 | Calculated Property |
| Pvap | 2.82 | kPa | 456.40 | Calculated Property |
| Pvap | 5.61 | kPa | 478.16 | Calculated Property |
| Pvap | 10.56 | kPa | 499.92 | Calculated Property |
| Pvap | 18.97 | kPa | 521.68 | Calculated Property |
| Pvap | 32.64 | kPa | 543.43 | Calculated Property |
| Pvap | 54.07 | kPa | 565.19 | Calculated Property |
| Pvap | 86.54 | kPa | 586.95 | Calculated Property |
| Pvap | 134.30 | kPa | 608.71 | Calculated Property |
| Pvap | 202.66 | kPa | 630.47 | Calculated Property |
| Pvap | [0.02; 3409.11] | kPa | [343.00; 814.00] |
KDB Vap...
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 1.43080e+01 | |||
| Coefficient B | -6.62964e+03 | |||
| Coefficient C | 1.74908e-01 | |||
| Coefficient D | 1.20512e-06 | |||
| Temperature range, min. | 343.00 | |||
| Temperature range, max. | 814.00 | |||
|
T(K) Vapor pressure (kPa) 0 500 1000 1500 2000 2500 3000 3500 400 600 800 | ||||
| Pvap | 0.02 | kPa | 343.00 | Calculated Property |
| Pvap | 0.29 | kPa | 395.33 | Calculated Property |
| Pvap | 2.24 | kPa | 447.67 | Calculated Property |
| Pvap | 11.44 | kPa | 500.00 | Calculated Property |
| Pvap | 43.69 | kPa | 552.33 | Calculated Property |
| Pvap | 134.92 | kPa | 604.67 | Calculated Property |
| Pvap | 355.01 | kPa | 657.00 | Calculated Property |
| Pvap | 825.68 | kPa | 709.33 | Calculated Property |
| Pvap | 1743.43 | kPa | 761.67 | Calculated Property |
| Pvap | 3409.11 | kPa | 814.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Benzene, 1-methyl-2,4-dinitro-.
Sources
- KDB Vapor Pressure Data
- Crippen Method
- Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
- Joback Method
- KDB
- 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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that the value is more than 2 standard deviations away from the
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