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1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)-2-propanol


Reaction thermochemistry 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
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

Fluorine anion + 1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)-2-propanol = (Fluorine anion bullet 1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)-2-propanol)

By formula: F- + C4HF9O = (F- bullet C4HF9O)

Quantity Value Units Method Reference Comment
Deltar56.3 ± 2.0kcal/molIMRELarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B
Quantity Value Units Method Reference Comment
Deltar47.9 ± 2.0kcal/molIMRELarson and McMahon, 1983gas phase; These relative affinities are ca. 10 kcal/mol weaker than threshold values (see Wenthold and Squires, 1995) for donors greater than ca. 27 kcal/mol in free energy. This discrepancy has not yet been resolved, though the stronger value appears preferable.; B

C4F9O- + Hydrogen cation = 1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)-2-propanol

By formula: C4F9O- + H+ = C4HF9O

Quantity Value Units Method Reference Comment
Deltar331.6 ± 2.2kcal/molG+TSTaft, Koppel, et al., 1990gas phase; B
Quantity Value Units Method Reference Comment
Deltar324.0 ± 2.0kcal/molIMRETaft, Koppel, et al., 1990gas phase; B
Deltar323.2 ± 5.0kcal/molIMRBKoppel, Pikver, et al., 1981gas phase; B
Deltar321.4 ± 5.0kcal/molIMRBClair and McMahon, 1980gas phase; B

Iodide + 1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)-2-propanol = (Iodide bullet 1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)-2-propanol)

By formula: I- + C4HF9O = (I- bullet C4HF9O)

Quantity Value Units Method Reference Comment
Deltar23.2 ± 1.0kcal/molTDAsCaldwell, Masucci, et al., 1989gas phase; B,M

Mass spectrum (electron ionization)

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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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin MUS23 A. Mujsce, AT&T Bell Labs., Murray Hill, N.J., USA
NIST MS number 115419

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References

Go To: Top, Reaction thermochemistry data, Mass spectrum (electron ionization), Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Larson and McMahon, 1983
Larson, J.W.; McMahon, T.B., Strong hydrogen bonding in gas-phase anions. An ion cyclotron resonance determination of fluoride binding energetics to bronsted acids from gas-phase fluoride exchange equilibria measurements, J. Am. Chem. Soc., 1983, 105, 2944. [all data]

Wenthold and Squires, 1995
Wenthold, P.G.; Squires, R.R., Bond dissociation energies of F2(-) and HF2(-). A gas-phase experimental and G2 theoretical study, J. Phys. Chem., 1995, 99, 7, 2002, https://doi.org/10.1021/j100007a034 . [all data]

Taft, Koppel, et al., 1990
Taft, R.W.; Koppel, I.J.; Topsom, R.D.; Anvia, F., Acidities of OH Compounds, including Alcohols, Phenols, Carboxylic Acids, and Mineral Acids, J. Am. Chem. Soc., 1990, 112, 6, 2047, https://doi.org/10.1021/ja00162a001 . [all data]

Koppel, Pikver, et al., 1981
Koppel, I.; Pikver, R.; Sugis, A.; Suurmaa, E.; Lippmaa, E., FTICR Study of Structure and Solvent Effects on Basicity of Some Anions in the Gas Phase, Org. Reac., 1981, 18, 3. [all data]

Clair and McMahon, 1980
Clair, R.L.; McMahon, T.B., An ion cyclotron resonance study of base-induced elimination reactions of fluorinated alcohols and unimolecular loss of HF from chemically activated fluoroalkoxide ions, Int. J. Mass Spectrom. Ion Phys., 1980, 33, 21. [all data]

Caldwell, Masucci, et al., 1989
Caldwell, G.W.; Masucci, J.A.; Ikonomou, M.G., Negative Ion Chemical Ionization Mass Spectrometry - Binding of Molecules to Bromide and Iodide Anions, Org. Mass Spectrom., 1989, 24, 1, 8, https://doi.org/10.1002/oms.1210240103 . [all data]


Notes

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