Propane, 1,1,1,3,3,3-hexafluoro-
- Formula: C3H2F6
- Molecular weight: 152.0384
- IUPAC Standard InChI: InChI=1S/C3H2F6/c4-2(5,6)1-3(7,8)9/h1H2
- IUPAC Standard InChIKey: NSGXIBWMJZWTPY-UHFFFAOYSA-N
- CAS Registry Number: 690-39-1
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Bistrifluoromethylmethane; 1,1,1,3,3,3-Hexafluoropropane; R 236fa; HFC-236fa; 2,2-Dihydroperfluoropropane
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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 compiled by: John E. Bartmess
De-protonation reactions
C3HF6- + =
By formula: C3HF6- + H+ = C3H2F6
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1522. ± 17. | kJ/mol | G+TS | McDonald, Chowdhury, et al., 1984 | gas phase; Weaker than Koppel, Taft, et al., 1994 by 12 kcal/mol, but agree with G3MP2B3 calculations better. Between PhCOCH3, CF3CH2OH.; value altered from reference due to change in acidity scale |
| ΔrH° | 1471. ± 9.2 | kJ/mol | G+TS | Koppel, Taft, et al., 1994 | gas phase; 12 kcal/mol stronger than McDonald, Chowdhury, et al., 1984. Dissociative proton transfer to CF3CH=CF2 and HF? |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1490. ± 17. | kJ/mol | IMRB | McDonald, Chowdhury, et al., 1984 | gas phase; Weaker than Koppel, Taft, et al., 1994 by 12 kcal/mol, but agree with G3MP2B3 calculations better. Between PhCOCH3, CF3CH2OH.; value altered from reference due to change in acidity scale |
| ΔrG° | 1439. ± 8.4 | kJ/mol | IMRE | Koppel, Taft, et al., 1994 | gas phase; 12 kcal/mol stronger than McDonald, Chowdhury, et al., 1984. Dissociative proton transfer to CF3CH=CF2 and HF? |
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.
McDonald, Chowdhury, et al., 1984
McDonald, R.N.; Chowdhury, A.K.; McGhee, W.D.,
Gas-Phase Generation of 1,1,1,3,3,3-Hexafluoroisopropylidene Anion Radical: Proton Affinity and Heat of Formation of (CF3)2C- and (CF3)2CH-,
J. Am. Chem. Soc., 1984, 106, 15, 4112, https://doi.org/10.1021/ja00327a008
. [all data]
Koppel, Taft, et al., 1994
Koppel, I.A.; Taft, R.W.; Anvia, F.; Zhu, S.Z.; Hu, L.Q.; Sung, K.S.; Desmarteau, D.D.; Yagupolskii, L.M.,
The Gas-Phase Acidities of Very Strong Neutral Bronsted Acids,
J. Am. Chem. Soc., 1994, 116, 7, 3047, https://doi.org/10.1021/ja00086a038
. [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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