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2-Heptanone

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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 evaluated as indicated in comments:
L - Sharon G. Lias

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

Quantity Value Units Method Reference Comment
IE (evaluated)9.27 ± 0.06eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
9.18 ± 0.02PEAshmore and Burgess, 1978LLK
9.298 ± 0.005PEHernandez, Masclet, et al., 1977LLK
9.79EIPotzinger and Bunau, 1969RDSH
9.33 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
9.36PEBenoit and Harrison, 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H3O+11.83?EIPotzinger and Bunau, 1969RDSH
C5H11+11.16?EIPotzinger and Bunau, 1969RDSH
C6H11O+9.83CH3EIPotzinger and Bunau, 1969RDSH

De-protonation reactions

C7H13O- + Hydrogen cation = 2-Heptanone

By formula: C7H13O- + H+ = C7H14O

Quantity Value Units Method Reference Comment
Deltar365.2 ± 2.1kcal/molTDEqBurkell, Fridgen, et al., 2003gas phase; B
Quantity Value Units Method Reference Comment
Deltar358.1 ± 2.1kcal/molTDEqBurkell, Fridgen, et al., 2003gas phase; 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.

Ashmore and Burgess, 1978
Ashmore, F.S.; Burgess, A.R., Photoelectron spectra of the unbranched C5-C7 alkenes, aldehydes and ketones, J. Chem. Soc. Faraday Trans. 2, 1978, 74, 734. [all data]

Hernandez, Masclet, et al., 1977
Hernandez, R.; Masclet, P.; Mouvier, G., Spectroscopie de photoelectrons d'aldehydes et de cetones aliphatiques, J. Electron Spectrosc. Relat. Phenom., 1977, 10, 333. [all data]

Potzinger and Bunau, 1969
Potzinger, P.; Bunau, G.v., Empirische Beruksichtigung von Uberschussenergien bei der Auftrittspotentialbestimmung, Ber. Bunsen-Ges. Phys. Chem., 1969, 73, 466. [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]

Benoit and Harrison, 1977
Benoit, F.M.; Harrison, A.G., Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules, J. Am. Chem. Soc., 1977, 99, 3980. [all data]

Burkell, Fridgen, et al., 2003
Burkell, J.L.; Fridgen, T.D.; McMahon, T.B., Gas-phase acidities and sites of deprotonation of 2-ketones and structures of the corresponding enolates, Int. J. Mass Spectrom., 2003, 227, 3, 497-508, https://doi.org/10.1016/S1387-3806(03)00102-7 . [all data]


Notes

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