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Acetic acid, butyl ester

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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
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference Comment
9.92 ± 0.05PEBenoit, Harrison, et al., 1977LLK
10.01PIWatanabe, Nakayama, et al., 1962RDSH
9.56 ± 0.03PIVilesov and Terenin, 1957RDSH
10.02 ± 0.05PEBenoit, Harrison, et al., 1977Vertical value; LLK
10.17PESweigart and Turner, 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H3O2+12.33 ± 0.12?EIBrion and Dunning, 1963RDSH
C3H5O2+11.70 ± 0.05?EIBrion and Dunning, 1963RDSH
C3H7+11.56 ± 0.10?EIBrion and Dunning, 1963RDSH
C4H9+11.31 ± 0.10?EIBrion and Dunning, 1963RDSH

De-protonation reactions

C6H11O2- + Hydrogen cation = Acetic acid, butyl ester

By formula: C6H11O2- + H+ = C6H12O2

Quantity Value Units Method Reference Comment
Deltar1551. ± 17.kJ/molG+TSHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B
Quantity Value Units Method Reference Comment
Deltar1523. ± 17.kJ/molIMREHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; 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.

Benoit, Harrison, et al., 1977
Benoit, F.M.; Harrison, A.G.; Lossing, F.P., Hydrogen migrations in mass spectrometry III-Energetics of formation of [R'CO2H2]+ in the mass spectra of R'CO2R, Org. Mass Spectrom., 1977, 12, 78. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Vilesov and Terenin, 1957
Vilesov, F.I.; Terenin, A.N., The photoionization of the vapors of certain organic compounds, Dokl. Akad. Nauk SSSR, 1957, 115, 744, In original 539. [all data]

Sweigart and Turner, 1972
Sweigart, D.A.; Turner, D.W., Lone pair orbitals and their interactions studied by photoelectron spectroscopy. I. Carboxylic acids and their derivatives, J. Am. Chem. Soc., 1972, 94, 5592. [all data]

Brion and Dunning, 1963
Brion, C.E.; Dunning, W.J., Electron impact studies of simple carboxylic esters, J. Chem. Soc. Faraday Trans., 1963, 59, 647. [all data]

Haas, Giblin, et al., 1998
Haas, G.W.; Giblin, D.E.; Gross, M.L., The Mechanism and Thermodynamics of Transesterification of Acetate-Ester Enolates in the Gas Phase, Int. J. Mass Spectrom. Ion Proc., 1998, 172, 1-2, 25, https://doi.org/10.1016/S0168-1176(97)83245-4 . [all data]


Notes

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