Benzonitrile, 3,5-dinitro-
- Formula: C7H3N3O4
- Molecular weight: 193.1164
- IUPAC Standard InChI: InChI=1S/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H
- 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
The 3d structure may be viewed using Java or Javascript. - Other names: 3,5-Dinitrobenzonitrile
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Reaction 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:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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Individual Reactions
+
= (
•
)
By formula: Br- + C7H3N3O4 = (Br- • C7H3N3O4)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 21.6 ± 1.8 | kcal/mol | IMRE | Paul and Kebarle, 1991 | gas phase; ΔGaff at 423 K, ΔSaff taken as that of mCF3-nitrobenzene..Br-; B,M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 22. | cal/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; 3,5-dinitrobenzonitrile, Entropy change calculated or estimated; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 12.2 ± 1.0 | kcal/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° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 12.2 | 423. | PHPMS | Paul and Kebarle, 1991 | gas phase; 3,5-dinitrobenzonitrile, Entropy change calculated or estimated; M |
+
= (
•
)
By formula: NO2- + C7H3N3O4 = (NO2- • C7H3N3O4)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 23.5 ± 2.0 | kcal/mol | TDAs | Grimsrud, Chowdhury, et al., 1986 | gas phase; B,M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 23.7 | cal/mol*K | PHPMS | Grimsrud, Chowdhury, et al., 1986 | gas phase; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 16.4 ± 2.0 | kcal/mol | TDAs | Grimsrud, Chowdhury, et al., 1986 | gas phase; B |
References
Go To: Top, Reaction thermochemistry data, Notes
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]
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]
Notes
Go To: Top, Reaction thermochemistry data, References
- Symbols used in this document:
T Temperature ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy 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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