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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Ion clustering 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
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Clustering reactions
+
= (
•
)
By formula: Br- + C6H3N3O6 = (Br- • C6H3N3O6)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrS° | 92. | J/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; 1,3,5-trinitrobenzene, Entropy change calculated or estimated; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 54.8 ± 4.2 | kJ/mol | IMRE | Paul and Kebarle, 1991 | gas phase; ΔGaff at 423 K, ΔSaff taken as that of mCF3-nitrobenzene..Br-; B |
Free energy of reaction
| ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 54.8 | 423. | PHPMS | Paul and Kebarle, 1991 | gas 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.
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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- Symbols used in this document:
T Temperature ΔrG° Free energy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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