2-Butanol, 3-methyl-

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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
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to C5H12O+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
9.75 ± 0.05EIGeorge and Holmes, 1990LL
10.01 ± 0.07EIBowen and Maccoll, 1984LBLHLM

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H4O+10.1 ± 0.1C3H8EIGeorge and Holmes, 1990LL
C2H5O+10.1 ± 0.05C3H7EIGeorge and Holmes, 1990LL
C2H5O+10.092-C3H7EIHolmes, Lossing, et al., 1988LL
C4H8O+10.0 ± 0.1CH4EIGeorge and Holmes, 1990LL
C4H9O+9.90 ± 0.05CH3EIGeorge and Holmes, 1990LL

De-protonation reactions

C5H11O- + Hydrogen cation = 2-Butanol, 3-methyl-

By formula: C5H11O- + H+ = C5H12O

Quantity Value Units Method Reference Comment
Δr1559. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; 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
Δr1532. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Δr1533. ± 11.kJ/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B

References

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

George and Holmes, 1990
George, M.; Holmes, J.L., Intermediate ion structures in the fragmentation of metastable 3-methylbutan-2-ol radical cations, Org. Mass Spectrom., 1990, 25, 605. [all data]

Bowen and Maccoll, 1984
Bowen, R.D.; Maccoll, A., Low energy, low temperature mass spectra, Org. Mass Spectrom., 1984, 19, 379. [all data]

Holmes, Lossing, et al., 1988
Holmes, J.L.; Lossing, F.P.; Maccoll, A., Heats of formation of alkyl radicals from appearance energies, J. Am. Chem. Soc., 1988, 110, 7339. [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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