- InChI
- InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
- InChI Key
- SPSSULHKWOKEEL-UHFFFAOYSA-N
- Formula
- C7H5N3O6
- SMILES
-
Cc1c([N+](=O)[O-])cc([N+](=O)[
O-])cc1[N+](=O)[O-] - Molecular Weight1
- 227.13
- CAS
- 118-96-7
- Other Names
-
- .alpha.-TNT
- 1-methyl-2,4,6-trinitrobenzene
- 2,4,6-TNT
- 2,4,6-Trinitrotolueen
- 2,4,6-Trinitrotoluol
- 2,4,6-trinitrotoluene
- 2-methyl-1,3,5-trinitrobenzene
- ALPHA-TNT
- Gradetol
- NCI-C56155
- NSC 36949
- TNT
- TNT (2,4,6-trinitrotoluene)
- TNT-tolite
- Tolit
- Tolite
- Tritol
- Tritol (explosive)
- Trojnitrotoluen
- Trotyl
- Trotyl oil
- benzene, 2-methyl-1,3,5-trinitro-
- s-Trinitrotoluene
- s-Trinitrotoluol
- sym-Trinitrotoluol
- sym-trinitrotoluene
- toluene, 2,4,6-trinitro-
- «alpha»-TNT
- 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).
- 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).
- 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).
- Psub : Sublimation pressure (kPa).
- Pvap : Vapor pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Ttriple : Triple Point Temperature (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔcH°solid | [-3434.00; -3388.60] | kJ/mol |
|
| ΔcH°solid | -3406.00 ± 3.00 | kJ/mol | NIST |
| ΔcH°solid | -3388.60 ± 3.00 | kJ/mol | NIST |
| ΔcH°solid | -3407.00 | kJ/mol | NIST |
| ΔcH°solid | -3404.50 ± 2.10 | kJ/mol | NIST |
| ΔcH°solid | -3401.80 ± 3.40 | kJ/mol | NIST |
| ΔcH°solid | -3402.30 ± 3.40 | kJ/mol | NIST |
| ΔcH°solid | -3419.18 | kJ/mol | NIST |
| ΔcH°solid | Outlier -3434.00 | kJ/mol | NIST |
| ΔfH°gas | 24.10 ± 3.50 | kJ/mol | NIST |
| ΔfH°solid | [-80.50; -49.96] | kJ/mol |
|
| ΔfH°solid | -63.20 ± 5.00 | kJ/mol | NIST |
| ΔfH°solid | -80.50 ± 3.10 | kJ/mol | NIST |
| ΔfH°solid | -49.96 | kJ/mol | NIST |
| ΔfusH° | 40.84 | kJ/mol | Joback Calculated Property |
| ΔsubH° | [104.60; 118.00] | kJ/mol |
|
| ΔsubH° | 113.20 ± 1.50 | kJ/mol | NIST |
| ΔsubH° | 105.00 ± 2.00 | kJ/mol | NIST |
| ΔsubH° | 104.60 ± 1.70 | kJ/mol | NIST |
| ΔsubH° | 118.00 | kJ/mol | NIST |
| ΔvapH° | 87.00 ± 1.90 | kJ/mol | NIST |
| IE | 10.59 ± 0.04 | eV | NIST |
| log10WS | [-3.22; -3.22] |
|
|
| log10WS | -3.22 | Aq. Solubility Prediction | |
| log10WS | -3.22 | Estimated Solubility | |
| logPoct/wat | 1.720 | Crippen Calculated Property | |
| McVol | 137.990 | ml/mol | McGowan Calculated Property |
| Inp | [287.66; 1717.67] |
|
|
| Inp | 1707.07 | NIST | |
| Inp | 1714.08 | NIST | |
| Inp | 1693.00 | NIST | |
| Inp | 1704.00 | NIST | |
| Inp | 1708.67 | NIST | |
| Inp | 1717.67 | NIST | |
| Inp | 1704.00 | NIST | |
| Inp | 1709.00 | NIST | |
| Inp | Outlier 287.66 | NIST | |
| Inp | 1708.67 | NIST | |
| Inp | 1704.00 | NIST | |
| Tboil | 544.75 | K | Relay (1.0) Calculated Property |
| Tfus | [352.00; 355.10] | K |
|
| Tfus | 353.55 | K | HP-DSC study of energetic materials. Part I. Overview of pressure influence on thermal behavior |
| Tfus | 353.20 | K | Aq. Solubility Prediction |
| Tfus | 355.10 ± 0.10 | K | NIST |
| Tfus | 352.00 ± 0.10 | K | NIST |
| Tfus | 354.00 ± 2.00 | K | NIST |
| Tfus | 354.30 ± 0.50 | K | NIST |
| Tfus | 353.42 ± 0.30 | K | NIST |
| Tfus | 353.42 ± 0.30 | K | NIST |
| Ttriple | 353.95 | K | Thermo-analytical study of a melt cast composition based on cis -1,3,4,6-tetranitrooctahydroimidazo-[4,5 d]imidazole (BCHMX)/trinitrotoluene (TNT) compared with traditional compositions |
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 | [371.64; 404.39] | J/mol×K | [856.70; 1146.44] |
|
| Cp,gas | 371.64 | J/mol×K | 856.70 | Joback Calculated Property |
| Cp,gas | 379.23 | J/mol×K | 904.99 | Joback Calculated Property |
| Cp,gas | 385.89 | J/mol×K | 953.28 | Joback Calculated Property |
| Cp,gas | 391.69 | J/mol×K | 1001.57 | Joback Calculated Property |
| Cp,gas | 396.66 | J/mol×K | 1049.86 | Joback Calculated Property |
| Cp,gas | 400.88 | J/mol×K | 1098.15 | Joback Calculated Property |
| Cp,gas | 404.39 | J/mol×K | 1146.44 | Joback Calculated Property |
| Cp,solid | [243.30; 311.70] | J/mol×K | [293.00; 298.00] |
|
| Cp,solid | 311.70 | J/mol×K | 293.00 | NIST |
| Cp,solid | 243.30 | J/mol×K | 298.00 | NIST |
| ΔfusH | [23.40; 23.43] | kJ/mol | [352.20; 352.20] |
|
| ΔfusH | 23.43 | kJ/mol | 352.20 | NIST |
| ΔfusH | 23.40 | kJ/mol | 352.20 | NIST |
| ΔfusH | 23.43 | kJ/mol | 352.20 | NIST |
| ΔsubH | [99.00; 118.40] | kJ/mol | [313.50; 338.00] |
|
| ΔsubH | 99.00 ± 2.00 | kJ/mol | 313.50 | NIST |
| ΔsubH | 112.40 | kJ/mol | 323.00 | NIST |
| ΔsubH | 103.30 ± 2.50 | kJ/mol | 338.00 | NIST |
| ΔsubH | 118.40 ± 4.20 | kJ/mol | 338.00 | NIST |
| ΔvapH | [93.70; 113.70] | kJ/mol | [343.15; 438.00] |
|
| ΔvapH | 113.70 | kJ/mol | 343.15 | Comment on Studies on Thermodynamic Properties of FOX-7 and Its Five Closed-Loop Derivatives |
| ΔvapH | 93.70 | kJ/mol | 438.00 | NIST |
| Psub | [1.30e-05; 2.71e-04] | kPa | [313.15; 338.15] |
|
| Psub | 1.30e-05 | kPa | 313.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 2.20e-05 | kPa | 318.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 4.00e-05 | kPa | 323.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 7.30e-05 | kPa | 328.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 1.37e-04 | kPa | 333.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
| Psub | 2.71e-04 | kPa | 338.15 | Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Pvap | [1.33; 202.65] | kPa | [464.70; 688.99] |
The Yaws Handbook of Vapor Pressure
|
| Equation | ln(Pvp) = A + B/(T + C) | |||
| Coefficient A | 1.29612e+01 | |||
| Coefficient B | -4.32833e+03 | |||
| Coefficient C | -1.23172e+02 | |||
| Temperature range, min. | 464.70 | |||
| Temperature range, max. | 688.99 | |||
| Pvap | 1.33 | kPa | 464.70 | Calculated Property |
| Pvap | 3.16 | kPa | 489.62 | Calculated Property |
| Pvap | 6.70 | kPa | 514.54 | Calculated Property |
| Pvap | 12.99 | kPa | 539.46 | Calculated Property |
| Pvap | 23.36 | kPa | 564.38 | Calculated Property |
| Pvap | 39.47 | kPa | 589.31 | Calculated Property |
| Pvap | 63.23 | kPa | 614.23 | Calculated Property |
| Pvap | 96.79 | kPa | 639.15 | Calculated Property |
| Pvap | 142.46 | kPa | 664.07 | Calculated Property |
| Pvap | 202.65 | kPa | 688.99 | Calculated Property |
| Pvap | [1.52e-04; 9.03] | kPa | [337.15; 523.15] |
KDB Vapor Pressure Data
|
| Equation | ln(Pvp) = A + B/T + C*ln(T) + D*T^2 | |||
| Coefficient A | 5.87826e+02 | |||
| Coefficient B | -3.70745e+04 | |||
| Coefficient C | -8.47236e+01 | |||
| Coefficient D | 5.70032e-05 | |||
| Temperature range, min. | 337.15 | |||
| Temperature range, max. | 523.15 | |||
| Pvap | 1.52e-04 | kPa | 337.15 | Calculated Property |
| Pvap | 1.27e-03 | kPa | 357.82 | Calculated Property |
| Pvap | 7.47e-03 | kPa | 378.48 | Calculated Property |
| Pvap | 0.03 | kPa | 399.15 | Calculated Property |
| Pvap | 0.12 | kPa | 419.82 | Calculated Property |
| Pvap | 0.34 | kPa | 440.48 | Calculated Property |
| Pvap | 0.89 | kPa | 461.15 | Calculated Property |
| Pvap | 2.07 | kPa | 481.82 | Calculated Property |
| Pvap | 4.45 | kPa | 502.48 | Calculated Property |
| Pvap | 9.03 | kPa | 523.15 | Calculated Property |
Similar Compounds
Find more compounds similar to Trinitrotoluene.
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
- Triacetone triperoxide thermogravimetric study of vapor pressure and enthalpy of sublimation in 303 338 K temperature range
- New method for determination of vaporization and sublimation enthalpy of aromatic compounds at 298.15 K using solution calorimetry technique and group-additivity scheme
- HP-DSC study of energetic materials. Part I. Overview of pressure influence on thermal behavior
- Thermo-analytical study of a melt cast composition based on cis -1,3,4,6-tetranitrooctahydroimidazo-[4,5 d]imidazole (BCHMX)/trinitrotoluene (TNT) compared with traditional compositions
- Comment on Studies on Thermodynamic Properties of FOX-7 and Its Five Closed-Loop Derivatives
- Joback Method
- KDB
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
- The Yaws Handbook of Vapor Pressure
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