1,3,5-Trinitrobenzene
- Formula: C6H3N3O6
- Molecular weight: 213.1045
- IUPAC Standard InChI: InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H
- IUPAC Standard InChIKey: UATJOMSPNYCXIX-UHFFFAOYSA-N
- CAS Registry Number: 99-35-4
- 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,1,3,5-trinitro-; s-Trinitrobenzene; syn-Trinitrobenzene; Trinitrobenzeen; Trinitrobenzene; Trinitrobenzol; TNB; Rcra waste number U234; NSC 36931; sym-Trinitrobenzene
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Condensed phase thermochemistry data
Go To: Top, 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 | -8.9 ± 0.3 | kcal/mol | Ccb | Lebedeva, Ryadnenko, et al., 1971 | Hfusion=4.0±0.1; ALS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -657.9 ± 0.1 | kcal/mol | Ccb | Lebedeva, Ryadnenko, et al., 1971 | Hfusion=4.0±0.1; ALS |
| ΔcH°solid | -656.29 ± 0.66 | kcal/mol | Ccb | Badoche, 1939 | Reanalyzed by Cox and Pilcher, 1970, Original value = -657.48 kcal/mol; ALS |
| ΔcH°solid | -656.49 ± 0.66 | kcal/mol | Ccb | Burlot, 1939 | Reanalyzed by Cox and Pilcher, 1970, Original value = -660.37 kcal/mol; ALS |
| ΔcH°solid | -665.6 | kcal/mol | Ccb | Garner and Abernethy, 1921 | ALS |
Constant pressure heat capacity of solid
| Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 51.29 | 298.15 | Radomska and Radomski, 1980 | T = 180 to 400 K. Data given graphically; Cp calculated from equation. Thermodynamically stable modification I.; DH |
| 53.23 | 298.15 | Radomska and Radomski, 1980 | T = 180 to 380 K. Data given graphically; Cp calculated from equation. Metastable modification II.; DH |
References
Go To: Top, Condensed phase thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Lebedeva, Ryadnenko, et al., 1971
Lebedeva, N.D.; Ryadnenko, V.L.; Kuznetsova, I.N.,
Heats of combustion and enthalpies of formation of certain aromatic nitro-derivatives,
Russ. J. Phys. Chem. (Engl. Transl.), 1971, 45, 549. [all data]
Badoche, 1939
Badoche, M.M.,
Determinations des chaleurs de combustion de derives nitres de la serie benzenique,
Bull. Soc. Chim. France, 1939, 6, 570-579. [all data]
Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G.,
Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]
Burlot, 1939
Burlot, E.,
Etude relative a la calorimetrie des explosifs,
Mem. Poudres, 1939, 29, 226-260. [all data]
Garner and Abernethy, 1921
Garner, W.E.; Abernethy, C.L.,
Heats of combustion and formation of nitro-compounds. Part I. - Benzene, toluene, phenol and methylaniline series,
Proc. Roy. Soc. London A, 1921, 213-235. [all data]
Radomska and Radomski, 1980
Radomska, M.; Radomski, R.,
Calorimetric studies of binary systems of 1,3,5-trinitrobenzene with naphthalene, anthracene, and carbazole. I. Phase transitions and heat capacities of the pure components and charge-transfer complexes,
Thermochim. Acta, 1980, 40, 405-414. [all data]
Notes
Go To: Top, Condensed phase thermochemistry data, 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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