Trinitrotoluene
- Formula: C7H5N3O6
- Molecular weight: 227.1311
- IUPAC Standard InChI: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
- IUPAC Standard InChIKey: SPSSULHKWOKEEL-UHFFFAOYSA-N
- CAS Registry Number: 118-96-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Benzene, 2-methyl-1,3,5-trinitro-; Toluene, 2,4,6-trinitro-; α-TNT; s-Trinitrotoluene; s-Trinitrotoluol; Tolite; Tritol; Trotyl; TNT; 2-Methyl-1,3,5-Trinitrobenzene; 2,4,6-Trinitrotoluene; sym-Trinitrotoluene; sym-Trinitrotoluol; NCI-C56155; TNT-tolite; Trojnitrotoluen; 2,4,6-Trinitrotolueen; 2,4,6-Trinitrotoluol; Tolit; Trotyl oil; 1-Methyl-2,4,6-trinitrobenzene; 2,4,6-TNT; Gradetol; NSC 36949; Tritol (explosive)
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Condensed phase thermochemistry data
Go To: Top, IR Spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°solid | -63.2 ± 5.0 | kJ/mol | Ccb | Rouse, 1976 | ALS |
| ΔfH°solid | -80.5 ± 3.1 | kJ/mol | Ccb | Lenchitz, Velicky, et al., 1971 | ALS |
| ΔfH°solid | -49.96 | kJ/mol | Ccb | Rinkenbach, 1930 | Author hf298_condensed[kcal/mol]=-16.50; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -3410. ± 20. | kJ/mol | AVG | N/A | Average of 8 values; Individual data points |
Constant pressure heat capacity of solid
| Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 243.3 | 298. | Yin, Ziru, et al., 1991 | T = 290 to 345 K. Cp value reported at 298 K is 1.071 J/g*K.; DH |
| 311.7 | 293. | Taylor and Rinkenbach, 1924 | T = 90 to 352 K.; DH |
IR Spectrum
Go To: Top, Condensed phase thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Timothy J. Johnson, Tanya L. Myers, Yin-Fong Su, Russell G. Tonkyn, Molly Rose K. Kelly-Gorham, and Tyler O. Danby
Condensed Phase Spectrum
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Additional Data
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Detailed documentation for this spectrum is available.
| Owner | Public domain |
|---|---|
| Origin | Pacific Northwest National Laboratory Under IARPA Contract |
| Date | March 2017 |
| State | solid |
| Instrument | Bruker IR Cube FTIR |
| Aperture | 6 mm |
| External diffuse reflectance accessory | A 562-G integrating sphere |
| Beam splitter | Ge on KBr |
| Diameter of detector port in sphere | 2×2 mm, 60° field of view MCT |
| Sphere diameter | 75 mm |
| Acquisition mode | double-sided, forward-backward |
| Scanner velocity | 40 kHz |
| Co-added scans | 2048 |
| Phase resolution | 32.00 |
| Phase correction | Mertz |
| Zero filling | 4× |
| Spectral range | 7,500 to 600 cm-1 saved; 7500 to 600 cm-1 reported |
| Resolution | 0.96450084 |
| Spectral resolution | 4 cm-1 |
| Wavenumber accuracy | ± 0.4 cm-1 |
| Apodization function | Blackman-Harris 3-term |
| Low-pass filter | Open |
| Switch gain on | 512 points |
References
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Rouse, 1976
Rouse, P.E., Jr.,
Enthalpies of formation and calculated detonation properties of some thermally stable explosives,
J. Chem. Eng. Data, 1976, 21, 16-20. [all data]
Lenchitz, Velicky, et al., 1971
Lenchitz, C.; Velicky, R.W.; Silvestro, G.; Schlosberg, L.P.,
Thermodynamic properties of several nitrotoluenes,
J. Chem. Thermodyn., 1971, 3, 689-692. [all data]
Rinkenbach, 1930
Rinkenbach, W.H.,
The heats of combustion and formation of aromatic nitro compounds,
J. Am. Chem. Soc., 1930, 52, 115-120. [all data]
Yin, Ziru, et al., 1991
Yin, C.; Ziru, L.; Ganghe, W.; Chengyun, W., et al.,
Determination of heat capacity of explosives and related materials by DSC,
Proc. Int. Pyrotech. Semin. 17th(Vol. 1), 1991, 515-521. [all data]
Taylor and Rinkenbach, 1924
Taylor, C.A.; Rinkenbach, W.H.,
The specific heats of trinitrotoluene, tetryl, picric acid and their molecular complexes,
J. Am. Chem. Soc., 1924, 46, 1504-1510. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, IR Spectrum, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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