- Formula: C6H4N2O4
- Molecular weight: 168.1070
- IUPAC Standard InChIKey: WDCYWAQPCXBPJA-UHFFFAOYSA-N
- CAS Registry Number: 99-65-0
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
- Other names: Benzene, m-dinitro-; m-Dinitrobenzene; 1,3-Dinitrobenzene; 2,4-Dinitrobenzene; Dwunitrobenzen; 1,3-Dinitrobenzol; meta-Dinitrobenzene; NSC 7189
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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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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+ = ( )
By formula: Br- + C6H4N2O4 = (Br- C6H4N2O4)
|rH°||84.9 ± 7.5||kJ/mol||IMRE||Paul and Kebarle, 1991||gas phase; «DELTA»Gaff at 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B,M|
|rS°||92.||J/mol*K||N/A||Paul and Kebarle, 1991||gas phase; Entropy change calculated or estimated; M|
|rG°||45.6 ± 4.2||kJ/mol||IMRE||Paul and Kebarle, 1991||gas phase; «DELTA»Gaff at 423 K, «DELTA»Saff taken as that of mCF3-nitrobenzene..Br-; B|
Free energy of reaction
|rG° (kJ/mol)||T (K)||Method||Reference||Comment|
|45.6||423.||PHPMS||Paul and Kebarle, 1991||gas phase; Entropy change calculated or estimated; M|
+ = ( )
By formula: NO2- + C6H4N2O4 = (NO2- C6H4N2O4)
|rH°||88.7 ± 8.4||kJ/mol||TDAs||Grimsrud, Chowdhury, et al., 1986||gas phase; B,M|
|rS°||94.6||J/mol*K||PHPMS||Grimsrud, Chowdhury, et al., 1986||gas phase; M|
|rG°||60.2 ± 8.4||kJ/mol||TDAs||Grimsrud, Chowdhury, et al., 1986||gas phase; B|
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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]
Grimsrud, Chowdhury, et al., 1986
Grimsrud, E.P.; Chowdhury, S.; Kebarle, P., Gas Phase Reactions of NO2- with Nitrobenzenes and Quinones. Electron Transfer, Clusters, and Formation of Phenoxide and Quinoxide Negative Ions. Use of NO2 as a NICI Reagent Gas., Int. J. Mass Spectrom. Ion Proc., 1986, 68, 1-2, 57, https://doi.org/10.1016/0168-1176(86)87068-9 . [all data]
Go To: Top, Ion clustering data, References
- Symbols used in this document:
T Temperature rG° Free energy of reaction at standard conditions rH° Enthalpy of reaction at standard conditions rS° Entropy of reaction at standard conditions
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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