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1,3,5-Trinitrobenzene

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Condensed phase thermochemistry data

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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
Deltafsolid-8.9 ± 0.3kcal/molCcbLebedeva, Ryadnenko, et al., 1971Hfusion=4.0±0.1; ALS
Quantity Value Units Method Reference Comment
Deltacsolid-657.9 ± 0.1kcal/molCcbLebedeva, Ryadnenko, et al., 1971Hfusion=4.0±0.1; ALS
Deltacsolid-656.29 ± 0.66kcal/molCcbBadoche, 1939Reanalyzed by Cox and Pilcher, 1970, Original value = -657.48 kcal/mol; ALS
Deltacsolid-656.49 ± 0.66kcal/molCcbBurlot, 1939Reanalyzed by Cox and Pilcher, 1970, Original value = -660.37 kcal/mol; ALS
Deltacsolid-665.6kcal/molCcbGarner and Abernethy, 1921ALS

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
51.29298.15Radomska and Radomski, 1980T = 180 to 400 K. Data given graphically; Cp calculated from equation. Thermodynamically stable modification I.; DH
53.23298.15Radomska and Radomski, 1980T = 180 to 380 K. Data given graphically; Cp calculated from equation. Metastable modification II.; DH

Reaction thermochemistry data

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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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Bromine anion + 1,3,5-Trinitrobenzene = (Bromine anion bullet 1,3,5-Trinitrobenzene)

By formula: Br- + C6H3N3O6 = (Br- bullet C6H3N3O6)

Quantity Value Units Method Reference Comment
Deltar22.cal/mol*KN/APaul and Kebarle, 1991gas phase; 1,3,5-trinitrobenzene, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar13.1 ± 1.0kcal/molIMREPaul and Kebarle, 1991gas phase; «DELTA»Gaff at 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
13.1423.PHPMSPaul and Kebarle, 1991gas phase; 1,3,5-trinitrobenzene, Entropy change calculated or estimated; M

References

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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]

Paul and Kebarle, 1991
Paul, G.J.C.; Kebarle, P., Stabilities of Complexes of Br- with Substituted Benzenes (SB) Based on Determinations of the Gas-Phase Equilibria Br- + SB = (BrSB)-, J. Am. Chem. Soc., 1991, 113, 4, 1148, https://doi.org/10.1021/ja00004a014 . [all data]


Notes

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