1,3-Butanedione, 1-phenyl-
- Formula: C10H10O2
- Molecular weight: 162.1852
- IUPAC Standard InChI: InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
- IUPAC Standard InChIKey: CVBUKMMMRLOKQR-UHFFFAOYSA-N
- CAS Registry Number: 93-91-4
- 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: α-Acetylacetophenone; Acetoacetophenone; Acetylbenzoylmethane; Benzoylacetone; 1-Benzoyl-2-propanone; 1-Phenyl-1,3-butanedione; 2-Acetylacetophenone; 2-Propanone, benzoyl-; 1-Benzoylacetone; Benzoyl-aceton; NSC 4015; 1-phenylbutane-1,3-dione
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Gas phase ion energetics 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
LL - Sharon G. Lias and Joel F. Liebman
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.10 | EI | Orlov, Rashkes, et al., 1988 | LL |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C7H5O+ | 10.20 | C3H5O | EI | Orlov, Rashkes, et al., 1988 | LL |
De-protonation reactions
C10H9O2- + =
By formula: C10H9O2- + H+ = C10H10O2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 339.9 ± 2.3 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 333.0 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
References
Go To: Top, 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.
Orlov, Rashkes, et al., 1988
Orlov, V.M.; Rashkes, Y.V.; Siretskaya, T.V.; Takhistov, V.V.,
Thermochemical description of tutomeric transformations in ionized 1,3-diketones,
J. Gen. Chem. USSR, 1988, 58, 374. [all data]
Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P.,
Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A),
Can. J. Chem., 1978, 56, 1. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy 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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