C7H7NO2
- Formula: C7H7NO2
- Molecular weight: 137.1360
- CAS Registry Number: 83249-02-9
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Reaction thermochemistry data
Go To: Top, Gas phase ion energetics data, References, Notes
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
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Individual Reactions
C7H6NO2- + = C7H7NO2
By formula: C7H6NO2- + H+ = C7H7NO2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 333.2 ± 2.1 | kcal/mol | G+TS | Adcock, Baran, et al., 2005 | gas phase; Entropy of acidity reassigned at 24 eu; authors did not take symmetry changes into account |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 326.1 ± 2.0 | kcal/mol | CIDC | Adcock, Baran, et al., 2005 | gas phase; Entropy of acidity reassigned at 24 eu; authors did not take symmetry changes into account |
Gas phase ion energetics data
Go To: Top, Reaction thermochemistry data, References, Notes
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
View reactions leading to C7H7NO2+ (ion structure unspecified)
De-protonation reactions
C7H6NO2- + = C7H7NO2
By formula: C7H6NO2- + H+ = C7H7NO2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 333.2 ± 2.1 | kcal/mol | G+TS | Adcock, Baran, et al., 2005 | gas phase; Entropy of acidity reassigned at 24 eu; authors did not take symmetry changes into account |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 326.1 ± 2.0 | kcal/mol | CIDC | Adcock, Baran, et al., 2005 | gas phase; Entropy of acidity reassigned at 24 eu; authors did not take symmetry changes into account |
References
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Adcock, Baran, et al., 2005
Adcock, W.; Baran, Y.; Filippi, A.; Speranza, M.; Trout, N.A.,
Polar substituent effects in the bicyclo[1.1.1]pentane ring system: Acidities of 3-substituted bicyclo[1.1.1]pentane-1-carboxylic acids,
J. Org. Chem., 2005, 70, 3, 1029-1034, https://doi.org/10.1021/jo040236b
. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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