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1-Heptanol

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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
MM - Michael M. Meot-Ner (Mautner)
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Proton affinity at 298K

Proton affinity (kcal/mol) Reference Comment
191.Holmes, Aubry, et al., 1999MM

Ionization energy determinations

IE (eV) Method Reference Comment
10.4 ± 0.1EIHaib and Stahl, 1990LL
9.84PEAshmore and Burgess, 1977LLK
10.35PEAshmore and Burgess, 1977Vertical value; LLK

De-protonation reactions

C7H15O- + Hydrogen cation = 1-Heptanol

By formula: C7H15O- + H+ = C7H16O

Quantity Value Units Method Reference Comment
Deltar374.6 ± 2.1kcal/molG+TSHiggins and Bartmess, 1998gas phase; B
Deltar373.8 ± 3.0kcal/molCIDCHaas and Harrison, 1993gas phase; Kinetic method gives energy-dependent results.; B
Deltar372.5 ± 2.8kcal/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar368.0 ± 2.0kcal/molIMREHiggins and Bartmess, 1998gas phase; B
Deltar367.2 ± 3.1kcal/molH-TSHaas and Harrison, 1993gas phase; Kinetic method gives energy-dependent results.; B
Deltar365.9 ± 2.7kcal/molCIDCBoand, Houriet, et al., 1983gas 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.

Holmes, Aubry, et al., 1999
Holmes, J.L.; Aubry, C.; Mayer, P.M., Proton affinities of primary alkanols: An appraisal of the kinetic method, J. Phys. Chem. A, 1999, 103, 705. [all data]

Haib and Stahl, 1990
Haib, J.; Stahl, D., The loss of water from ionized heptanols in the gas phase, Org. Mass Spectrom., 1990, 25, 592. [all data]

Ashmore and Burgess, 1977
Ashmore, F.S.; Burgess, A.R., Study of Some Medium Size Alcohols and Hydroperoxides by Photoelectron Spectroscopy, J. Chem. Soc. Faraday Trans. 2, 1977, 73, 1247. [all data]

Higgins and Bartmess, 1998
Higgins, P.R.; Bartmess, J.E., The Gas Phase Acidities of Long Chain Alcohols., Int. J. Mass Spectrom., 1998, 175, 1-2, 71-79, https://doi.org/10.1016/S0168-1176(98)00125-6 . [all data]

Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G., The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols, Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W . [all data]

Boand, Houriet, et al., 1983
Boand, G.; Houriet, R.; Baumann, T., The gas phase acidity of aliphatic alcohols, J. Am. Chem. Soc., 1983, 105, 2203. [all data]


Notes

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