Ethyne, fluoro-
- Formula: C2HF
- Molecular weight: 44.0277
- IUPAC Standard InChI: InChI=1S/C2HF/c1-2-3/h1H
- IUPAC Standard InChIKey: IAWCIZWLKMTPLL-UHFFFAOYSA-N
- CAS Registry Number: 2713-09-9
- 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: Fluoroacetylene; Acetylene, fluoro-; Monofluoroacetylene; HC≡CF; Fluoroethyne; C2HF
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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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
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
View reactions leading to C2HF+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 11.26 | eV | N/A | N/A | L |
| Quantity | Value | Units | Method | Reference | Comment |
| Proton affinity (review) | 164. | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 158.1 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 11.26 | PE | Bieri, Schmelzer, et al., 1980 | LLK |
| 11.5 ± 0.1 | EI | Kloster-Jensen, Pascual, et al., 1970 | RDSH |
| 11.26 | PE | Haink, Heilbronner, et al., 1970 | RDSH |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CF+ | 17.0 ± 0.1 | CH | EI | Kloster-Jensen, Pascual, et al., 1970 | RDSH |
| CH+ | 19.2 ± 0.2 | CF | EI | Kloster-Jensen, Pascual, et al., 1970 | RDSH |
De-protonation reactions
C2F- + =
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | <368. ± 19. | kcal/mol | D-EA | Thynne and MacNiel, 1971 | gas phase; From CH2=CF2; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | <360. ± 19. | kcal/mol | H-TS | Thynne and MacNiel, 1971 | gas phase; From CH2=CF2; 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: C∞ν Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| σ+ | 1 | CH str | 3355 | B | 3355 VS | gas | ||||
| σ+ | 2 | CC str | 2255 | B | 2255 VS | gas | ||||
| σ+ | 3 | CF str | 1055 | B | 1055 VS | gas | ||||
| π | 4 | CH bend | 578 | B | 578 VS | gas | ||||
| π | 5 | CCF bend | 367 | B | 367 M | gas | ||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| M | Medium |
| B | 1~3 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.
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]
Bieri, Schmelzer, et al., 1980
Bieri, G.; Schmelzer, A.; Asbrink, L.; Jonsson, M.,
Fluorine and the fluoroderivatives of acetylene and diacetylene studied by 30.4 nm He(II) photoelectron spectroscopy,
Chem. Phys., 1980, 49, 213. [all data]
Kloster-Jensen, Pascual, et al., 1970
Kloster-Jensen, E.; Pascual, C.; Vogt, J.,
Mass spectrometric studies of mono- and di-haloacetylenes,,
Helv. Chim. Acta, 1970, 53, 2109. [all data]
Haink, Heilbronner, et al., 1970
Haink, H.J.; Heilbronner, E.; Hornung, V.; KlosterJensen, E.,
Die Photoelektron-Spektren der Monohalogenacetylene,
Helv. Chim. Acta, 1970, 53, 1073. [all data]
Thynne and MacNiel, 1971
Thynne, J.C.J.; MacNiel, K.A.G.,
Negative ion formation by ethylene and 1,1-difluoroethylene,
J. Phys. Chem., 1971, 75, 2584. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [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 IE (evaluated) Recommended ionization 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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