Benzene, 1,3-dinitro- anion
- Formula: C6H4N2O4-
- Molecular weight: 168.1075
- CAS Registry Number: 34509-56-3
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Gas 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 by: John E. Bartmess
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -24.2 ± 2.3 | kcal/mol | R-EA | Chowdhury, Heinis, et al., 1986 | ΔGea(423 K) = -36.9 kcal/mol; ΔSea (estimated) = -3.2 eu. |
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
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Individual Reactions
C6H4N2O4- + F6S- = (C6H4N2O4- • F6S-)
By formula: C6H4N2O4- + F6S- = (C6H4N2O4- • F6S-)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 8.4 | kcal/mol | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; Entropy change calculated or estimated, DG<, ΔrH<; M |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrS° | 20. | cal/mol*K | N/A | Chowdhury and Kebarle, 1986 | gas phase; Entropy change calculated or estimated, DG<, ΔrH<; M |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 1.7 | 334. | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; Entropy change calculated or estimated, DG<, ΔrH<; M |
C6H4N2O4- + = (C6H4N2O4- •
)
By formula: C6H4N2O4- + CH4O = (C6H4N2O4- • CH4O)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrG° | 3.8 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 3.8 | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
C6H4N2O4- + = (C6H4N2O4- •
)
By formula: C6H4N2O4- + C2H6OS = (C6H4N2O4- • C2H6OS)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrG° | 5.9 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 5.9 | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
C6H4N2O4- + = (C6H4N2O4- •
)
By formula: C6H4N2O4- + C2H3N = (C6H4N2O4- • C2H3N)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrG° | 4.3 ± 1.6 | kcal/mol | IMRE | Chowdhury, Grimsrud, et al., 1987 | gas phase; Free energy affinity at 70°C.; B |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 4.3 | 343. | PHPMS | Chowdhury, 1987 | gas phase; M |
C6H4N2O4- + = (C6H4N2O4- •
)
By formula: C6H4N2O4- + F6S = (C6H4N2O4- • F6S)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | <8.40 | kcal/mol | IMRB | Chowdhury and Kebarle, 1986 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | <1.70 | kcal/mol | IMRB | Chowdhury and Kebarle, 1986 | gas phase; B |
C6H4N2O4- + = C6H4F4N2O4Si-
By formula: C6H4N2O4- + F4Si = C6H4F4N2O4Si-
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrG° | 8.20 ± 0.60 | kcal/mol | IMRE | Williamson, Knighton, et al., 2001 | gas phase; at 150 C; B |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chowdhury, Heinis, et al., 1986
Chowdhury, S.; Heinis, T.; Grimsrud, E.P.; Kebarle, P.,
Entropy Changes and Electron Affinities from Gas-Phase Electron Transfer Equilibria: A- + B = A + B-,
J. Phys. Chem., 1986, 90, 12, 2747, https://doi.org/10.1021/j100403a037
. [all data]
Chowdhury and Kebarle, 1986
Chowdhury, S.; Kebarle, P.,
Role of Binding Energies in A-.B and A.B- Complexes in the Kinetics of Gas Phase Electron Transfer Reactions:A- + B = A + B- Involving Perfluoro Compounds: SF6, C6F11CF3,
J. Chem. Phys., 1986, 85, 9, 4989, https://doi.org/10.1063/1.451687
. [all data]
Chowdhury, Grimsrud, et al., 1987
Chowdhury, S.; Grimsrud, E.P.; Kebarle, P.,
Bonding of Charged Delocalized Anions to Protic and Dipolar Aprotic Solvent Molecules,
J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021
. [all data]
Chowdhury, 1987
Chowdhury, S. Grimsrud,
Bonding of Charge Delocalized Anions to Protic and Dipolar Aprotic Solvents,
J. Phys. Chem., 1987, 91, 10, 2551, https://doi.org/10.1021/j100294a021
. [all data]
Williamson, Knighton, et al., 2001
Williamson, D.H.; Knighton, W.B.; Grimsrud, E.P.,
Lewis acid-base interactions of SiF4 with molecular anions formed by electron capture reactions,
Int. J. Mass Spectrom., 2001, 206, 1-2, 53-61, https://doi.org/10.1016/S1387-3806(00)00388-2
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, References
- Symbols used in this document:
T Temperature ΔfH°gas Enthalpy of formation of gas at standard conditions 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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