acetyl fluoride
- Formula: C2H3FO
- Molecular weight: 62.0430
- IUPAC Standard InChI: InChI=1S/C2H3FO/c1-2(3)4/h1H3
- IUPAC Standard InChIKey: JUCMRTZQCZRJDC-UHFFFAOYSA-N
- CAS Registry Number: 557-99-3
- 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. - Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Data at other public NIST sites:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase ion energetics data
Go To: Top, Vibrational and/or electronic energy levels, 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
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 11.51 ± 0.02 | PE | Chadwick and Katrib, 1974 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C2H3O+ | 12.3 | F | EI | Majer, Patrick, et al., 1961 | RDSH |
De-protonation reactions
C2H2FO- + =
By formula: C2H2FO- + H+ = C2H3FO
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 355.9 ± 3.8 | kcal/mol | G+TS | Farid and McMahon, 1980 | gas phase; Between MeCOCH2F, cyclopentadiene; value altered from reference due to change in acidity scale; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 349.0 ± 3.7 | kcal/mol | IMRB | Farid and McMahon, 1980 | gas phase; Between MeCOCH2F, cyclopentadiene; value altered from reference due to change in acidity scale; B |
Vibrational and/or electronic energy levels
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: Takehiko Shimanouchi
Symmetry: Cs Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a' | 1 | CH3 d-str | 3043 | C | 3043 W | gas | 3043 VW | liq. | ||
| a' | 2 | CH3 s-str | 2955 | C | 2955 VW | gas | 2952 S | liq. | ||
| a' | 3 | C=O str | 1870 | C | 1870 VS | gas | 1847 S | liq. | ||
| a' | 4 | CH3 d-deform | 1440 | C | 1440 W | gas | 1440 W | liq. | ||
| a' | 5 | CH3 s-deform | 1378 | C | 1378 M | gas | 1379 W | liq. | ||
| a' | 6 | CF str | 1188 | C | 1188 VS | gas | 1178 VW | liq. | ||
| a' | 7 | CH3 rock | 1000 | C | 1000 M | gas | 1003 M | liq. | ||
| a' | 8 | CC str | 826 | C | 826 S | gas | 822 S | liq. | ||
| a' | 9 | OCF deform | 598 | C | 598 W | gas | 602 M | liq. | ||
| a' | 10 | OCF deform | 420 | D | 420 VW | gas | 428 W | liq. | ||
| a | 11 | CH3 d-str | 3004 | C | 3004 W | gas | 3004 VW | liq. | ||
| a | 12 | CH3 d-deform | 1437 | D | 1437 W | gas | 1440 W | liq. | ||
| a | 13 | CH3 rock | 1054 | C | 1054 M | gas | ||||
| a | 14 | C=O op-bend | 567 | C | 567 W | gas | 573 W | liq. | ||
| a | 15 | CH3 torsion | 123 | E | CF | |||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| VW | Very weak |
| CF | Calculated frequency |
| C | 3~6 cm-1 uncertainty |
| D | 6~15 cm-1 uncertainty |
| E | 15~30 cm-1 uncertainty |
References
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chadwick and Katrib, 1974
Chadwick, D.; Katrib, A.,
Photoelectron spectra of acetaldehyde and acetyl halides,
J. Electron Spectrosc. Relat. Phenom., 1974, 3, 39. [all data]
Majer, Patrick, et al., 1961
Majer, J.R.; Patrick, C.R.; Robb, J.C.,
Appearance potentials of the acetyl radical-ion,
J. Chem. Soc. Faraday Trans., 1961, 57, 14. [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]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume II,
J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, 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
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.