Benzene, 1,3-bis(trifluoromethyl)-
- Formula: C8H4F6
- Molecular weight: 214.1078
- IUPAC Standard InChI: InChI=1S/C8H4F6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H
- IUPAC Standard InChIKey: SJBBXFLOLUTGCW-UHFFFAOYSA-N
- CAS Registry Number: 402-31-3
- 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. - Other names: m-Xylene, α,α,α,α',α',α'-hexafluoro-; α,α,α,α',α',α'-Hexafluoro-m-xylene; m-Bis(trifluoromethyl)benzene; 1,3-Bis(trifluoromethyl)benzene; 1,3-di(Trifluoromethyl)benzene; NSC 10342; ααα-α',α',α' -Hexafluoro-m-xylol; α,α,α,β,β,β-hexafluoro-m-xylene
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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
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.57 | PE | Cabelli, Cowley, et al., 1982 | Vertical value; LBLHLM |
De-protonation reactions
C8H3F6- + =
By formula: C8H3F6- + H+ = C8H4F6
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 372.6 ± 3.1 | kcal/mol | G+TS | Schlosser, Mongin, et al., 1998 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 365.0 ± 3.0 | kcal/mol | IMRE | Schlosser, Mongin, et al., 1998 | 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.
Cabelli, Cowley, et al., 1982
Cabelli, D.E.; Cowley, A.H.; Lagowski, J.J.,
The bonding in some bis(arene)chromium compounds as indicated by U. V. photoelectron zpectroscopy,
Inorg. Chim. Acta, 1982, 57, 195. [all data]
Schlosser, Mongin, et al., 1998
Schlosser, M.; Mongin, F.; Porwisiak, J.; Dmowski, W.; Buker, H.H.; Nibbering, N.M.M.,
Bis- and Oligo(trifluoromethyl)benzenes: Hydrogen/Metal Exchange Rates and Gas-Phase Acidities.,
Chem. Eur. J., 1998, 4, 7, 1281, https://doi.org/10.1002/(SICI)1521-3765(19980710)4:7<1281::AID-CHEM1281>3.0.CO;2-I
. [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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