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1,2-Ethanediol

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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:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C2H6O2+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)195.0kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity184.9kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.16EIHolmes and Lossing, 1982LBLHLM
10.55PEOhno, Imai, et al., 1985Vertical value; LBLHLM
10.55PEKimura, Katsumata, et al., 1981Vertical value; LLK
10.5PEVon Niessen, Bieri, et al., 1980Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3O+11.12 ± 0.05CH2OHEIHolmes and Lossing, 1984LBLHLM
CH3O+12.5 ± 0.15CH2O+HEIHolmes, Lossing, et al., 1983LBLHLM
CH4O+[CH2OH2+]11.42 ± 0.05CH2OEIHolmes, Lossing, et al., 1982LBLHLM
CH5O+[CH3OH2+]10.7 ± 0.1CHOEIBurgers, Holmes, et al., 1987LBLHLM

De-protonation reactions

C2H5O2- + Hydrogen cation = 1,2-Ethanediol

By formula: C2H5O2- + H+ = C2H6O2

Quantity Value Units Method Reference Comment
Deltar365.1 ± 2.5kcal/molG+TSCrowder and Bartmess, 1993gas phase; B
Quantity Value Units Method Reference Comment
Deltar360.9 ± 2.0kcal/molIMRECrowder and Bartmess, 1993gas 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.

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Holmes and Lossing, 1982
Holmes, J.L.; Lossing, F.P., Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part II. The effect of substitution at charge-bearing sites, Can. J. Chem., 1982, 60, 2365. [all data]

Ohno, Imai, et al., 1985
Ohno, K.; Imai, K.; Harada, Y., Variations in reactivity of lone-pair electrons due to intramolecular hydrogen bonding as observed by penning ionization electron spectroscopy, J. Am. Chem. Soc., 1985, 107, 8078. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Von Niessen, Bieri, et al., 1980
Von Niessen, W.; Bieri, G.; Asbrink, L., 30.4 nm He(II) photoelectron spectra of organic molecules. Part III. Oxo-compounds (C,H,O), J. Electron Spectrosc. Relat. Phenom., 1980, 21, 175. [all data]

Holmes and Lossing, 1984
Holmes, J.L.; Lossing, F.P., Heats of formation of organic radicals from appearance energies, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 113. [all data]

Holmes, Lossing, et al., 1983
Holmes, J.L.; Lossing, F.P.; Terlouw, J.K.; Burgers, P.C., Novel gas-phase ions. The radical cations [CH2XH]+. (X = F, Cl, Br, I, OH, NH2, SH) and [CH2CH2NH3]+., Can. J. Chem., 1983, 61, 2305. [all data]

Holmes, Lossing, et al., 1982
Holmes, J.L.; Lossing, F.P.; Terlouw, J.K.; Burgers, P.C., The radical cation [CH2OH2]+ and related stable gas phase ion-dipole complexes, J. Am. Chem. Soc., 1982, 104, 2931. [all data]

Burgers, Holmes, et al., 1987
Burgers, P.C.; Holmes, J.L.; Hop, C.E.C.A.; Postma, R.; Ruttink, P.J.A.; Terlouw, J.K., The isomeric [C2H6O2]+ hydrogen-bridged radical cations [CH2-O(H)...H...O=CH2]+, [CH3-O...H...O=CH2]+, and [CH3-O(H)...H...O=CH]+: Theory and experiment, J. Am. Chem. Soc., 1987, 109, 7315. [all data]

Crowder and Bartmess, 1993
Crowder, C.; Bartmess, J., The Gas Phase Acidities of Diols, J. Am. Soc. Mass Spectrom., 1993, 4, 9, 723, https://doi.org/10.1016/1044-0305(93)80051-Y . [all data]


Notes

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