1-Hexanol

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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)
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Proton affinity at 298K

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

Ionization energy determinations

IE (eV) Method Reference Comment
9.89PEAshmore and Burgess, 1977LLK
10.35PEAshmore and Burgess, 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H4O+~10.7?EIHolmes, Terlouw, et al., 1976LLK
C4H8+9.89?EIHolmes, Terlouw, et al., 1976LLK

De-protonation reactions

C6H13O- + Hydrogen cation = 1-Hexanol

By formula: C6H13O- + H+ = C6H14O

Quantity Value Units Method Reference Comment
Δr1565. ± 8.8kJ/molG+TSHiggins and Bartmess, 1998gas phase; B
Δr1565. ± 13.kJ/molCIDCHaas and Harrison, 1993gas phase; Kinetic method gives energy-dependent results.; B
Δr1561. ± 12.kJ/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Δr1537. ± 8.4kJ/molIMREHiggins and Bartmess, 1998gas phase; B
Δr1538. ± 13.kJ/molH-TSHaas and Harrison, 1993gas phase; Kinetic method gives energy-dependent results.; B
Δr1533. ± 11.kJ/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]

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]

Holmes, Terlouw, et al., 1976
Holmes, J.L.; Terlouw, J.K.; Lossing, F.P., The thermochemistry of C2H4O+ ions, J. Phys. Chem., 1976, 80, 2860. [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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