Acetonitrile, fluoro-
- Formula: C2H2FN
- Molecular weight: 59.0424
- IUPAC Standard InChI: InChI=1S/C2H2FN/c3-1-2-4/h1H2
- IUPAC Standard InChIKey: GNFVFPBRMLIKIM-UHFFFAOYSA-N
- CAS Registry Number: 503-20-8
- 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: Fluoroacetonitrile
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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
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 12.81 | PE | Molder, Pikver, et al., 1983 | Vertical value; LBLHLM |
| 12.67 | PE | Botter, Gounelle, et al., 1977 | Vertical value; LLK |
De-protonation reactions
C2HFN- + =
By formula: C2HFN- + H+ = C2H2FN
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 369.1 ± 2.1 | kcal/mol | G+TS | Taft, 1987 | gas phase; value altered from reference due to change in acidity scale; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 361.5 ± 2.0 | kcal/mol | IMRE | Taft, 1987 | gas phase; 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.
Molder, Pikver, et al., 1983
Molder, U.H.; Pikver, R.J.; Koppel, I.A.,
Photoelectron spectra of molecules. 3. Nitriles,
Org. React. Tartu, 1983, 20, 230. [all data]
Botter, Gounelle, et al., 1977
Botter, R.; Gounelle, Y.; Henry, Y.; Jullien, J.; Menes, F.; Solgadi, D.,
Photoelectron spectra of halogeno-3-propynes (XCH2≡CH) and halogeno- methylcyanides (XCH2C≡N) and comments on the attribution of fluorine IP,
J. Electron Spectrosc. Relat. Phenom., 1977, 10, 393. [all data]
Taft, 1987
Taft, R.W.,
The Nature and Analysis of Substitutent Electronic Effects,
Personal communication. See also Prog. Phys. Org. Chem., 1987, 16, 1. [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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