- Formula: C7H3N3O4
- Molecular weight: 193.1164
- IUPAC Standard InChI:
- Download the identifier in a file.
- IUPAC Standard InChIKey: SSDNULNTQAUNFQ-UHFFFAOYSA-N
- CAS Registry Number: 4110-35-4
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
- Other names: 3,5-Dinitrobenzonitrile
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- Information on this page:
- Other data available:
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- + C7H3N3O4 = (Br- C7H3N3O4)
|rH°||90.4 ± 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; 3,5-dinitrobenzonitrile, Entropy change calculated or estimated; M|
|rG°||51.0 ± 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|
|51.0||423.||PHPMS||Paul and Kebarle, 1991||gas phase; 3,5-dinitrobenzonitrile, Entropy change calculated or estimated; M|
+ = ( )
By formula: NO2- + C7H3N3O4 = (NO2- C7H3N3O4)
|rH°||98.3 ± 8.4||kJ/mol||TDAs||Grimsrud, Chowdhury, et al., 1986||gas phase; B,M|
|rS°||99.2||J/mol*K||PHPMS||Grimsrud, Chowdhury, et al., 1986||gas phase; M|
|rG°||68.6 ± 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]
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- 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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