nC6H13O anion


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 by: John E. Bartmess

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Individual Reactions

C6H13O- + Hydrogen cation = 1-Hexanol

By formula: C6H13O- + H+ = C6H14O

Quantity Value Units Method Reference Comment
Δr374.0 ± 2.1kcal/molG+TSHiggins and Bartmess, 1998gas phase
Δr374.1 ± 3.0kcal/molCIDCHaas and Harrison, 1993gas phase; Kinetic method gives energy-dependent results.
Δr373.1 ± 2.8kcal/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Δr367.4 ± 2.0kcal/molIMREHiggins and Bartmess, 1998gas phase
Δr367.5 ± 3.1kcal/molH-TSHaas and Harrison, 1993gas phase; Kinetic method gives energy-dependent results.
Δr366.5 ± 2.7kcal/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale

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 by: John E. Bartmess

Electron affinity of neutral species

EAneutral (eV) Method Reference Comment
1.89 ± 0.13D-EAHiggins and Bartmess, 1998 
1.93 ± 0.15D-EABoand, Houriet, et al., 1983value altered from reference due to change in acidity scale

Protonation reactions

C6H13O- + Hydrogen cation = 1-Hexanol

By formula: C6H13O- + H+ = C6H14O

Quantity Value Units Method Reference Comment
Δr374.0 ± 2.1kcal/molG+TSHiggins and Bartmess, 1998gas phase
Δr374.1 ± 3.0kcal/molCIDCHaas and Harrison, 1993gas phase; Kinetic method gives energy-dependent results.
Δr373.1 ± 2.8kcal/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale
Quantity Value Units Method Reference Comment
Δr367.4 ± 2.0kcal/molIMREHiggins and Bartmess, 1998gas phase
Δr367.5 ± 3.1kcal/molH-TSHaas and Harrison, 1993gas phase; Kinetic method gives energy-dependent results.
Δr366.5 ± 2.7kcal/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale

References

Go To: Top, Reaction thermochemistry data, 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.

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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