2-Propanone, 1,3-difluoro-
- Formula: C3H4F2O
- Molecular weight: 94.0601
- IUPAC Standard InChI: InChI=1S/C3H4F2O/c4-1-3(6)2-5/h1-2H2
- IUPAC Standard InChIKey: HKIPCXRNASWFRU-UHFFFAOYSA-N
- CAS Registry Number: 453-14-5
- 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: (CH2F)2CO; 1,3-Difluoroacetone; sym-Difluoroacetone; 1,3-Difluoro-2-propanone; 1,3-Difluoropropan-2-one; CFH2COCFH2
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Gas phase ion energetics 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 182.3 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 175.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
De-protonation reactions
C3H3F2O- + =
By formula: C3H3F2O- + H+ = C3H4F2O
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 350.3 ± 3.1 | kcal/mol | G+TS | Farid and McMahon, 1980 | gas phase; Between PhCH2CN, CF3COCH3; value altered from reference due to change in acidity scale; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 343.1 ± 3.0 | kcal/mol | IMRB | Farid and McMahon, 1980 | gas phase; Between PhCH2CN, CF3COCH3; value altered from reference due to change in acidity scale; 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.
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Farid and McMahon, 1980
Farid, R.; McMahon, T.B.,
The gas phase acidities of fluorinated acetones. An ICR investigation of the role of fluorine substituents in the stabilization of planar carbanions,
Can. J. Chem., 1980, 58, 2307. [all data]
Notes
Go To: Top, 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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