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Propanoic acid

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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
L - Sharon G. Lias

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

View reactions leading to C3H6O2+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.44 ± 0.06eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)797.2kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity766.2kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.4EIArakawa, 1990LL
10.51PITraeger, 1985LBLHLM
10.41EIHolmes, Fingas, et al., 1981LLK
10.41EIHolmes and Lossing, 1980LLK
10.525 ± 0.003PIWatanabe, Yokoyama, et al., 1974LLK
10.54PEWatanabe, Yokoyama, et al., 1973LLK
10.44 ± 0.03PEThomas, 1972LLK
10.24 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
10.51PEBenoit and Harrison, 1977Vertical value; LLK
10.72PEKimura, Katsumata, et al., 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHO2+12.6?EIArakawa, 1990LL
CHO2+12.84C2H5EIBernecker and Long, 1961RDSH
C2H5+12.4COOHEIArakawa, 1990LL
C2H5+12.90?EIBernecker and Long, 1961RDSH
C3H3O+13.1?EIArakawa, 1990LL
C3H4O+10.9H2OEIArakawa, 1990LL
C3H4O+11.57H2OEIBernecker and Long, 1961RDSH
C3H5O+11.2OHEIArakawa, 1990LL
C3H5O+11.00OHPITraeger, 1985LBLHLM
C3H5O+12.20OHEIBernecker and Long, 1961RDSH
C3H5O2+11.1HEIArakawa, 1990LL
C3H5O2+11.70HEIBernecker and Long, 1961RDSH

De-protonation reactions

EtCO2 anion + Hydrogen cation = Propanoic acid

By formula: C3H5O2- + H+ = C3H6O2

Quantity Value Units Method Reference Comment
Deltar1454. ± 9.2kJ/molG+TSCaldwell, Renneboog, et al., 1989gas phase; B
Deltar1454. ± 12.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Deltar1424. ± 8.4kJ/molIMRECaldwell, Renneboog, et al., 1989gas phase; B
Deltar1424. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas 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]

Arakawa, 1990
Arakawa, R., Time-resolved dissociation of ionized propanoic acid, Bull. Chem. Soc. Jpn., 1990, 61, 754. [all data]

Traeger, 1985
Traeger, J.C., Heat of formation for the propanoyl cation by photoionization mass spectrometry, Org. Mass Spectrom., 1985, 20, 223. [all data]

Holmes, Fingas, et al., 1981
Holmes, J.L.; Fingas, M.; Lossing, F.P., Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations, Can. J. Chem., 1981, 59, 80. [all data]

Holmes and Lossing, 1980
Holmes, J.L.; Lossing, F.P., Gas-phase heats of formation of keto and enol ions of carbonyl compounds., J. Am. Chem. Soc., 1980, 102, 1591. [all data]

Watanabe, Yokoyama, et al., 1974
Watanabe, I.; Yokoyama, Y.; Ikeda, S., Vibrational structures in the He(I) photoelectron spectra of carboxylic acids, Bull. Chem. Soc. Jpn., 1974, 47, 627. [all data]

Watanabe, Yokoyama, et al., 1973
Watanabe, I.; Yokoyama, Y.; Ikeda, S., Lone pair ionization potentials of carboxylic acids determined by He(I) photoelectron spectroscopy, Bull. Chem. Soc. Jpn., 1973, 46, 1959. [all data]

Thomas, 1972
Thomas, R.K., Photoelectron spectroscopy of hydrogen-bonded systems: spectra of monomers, dimers and mixed complexes of carboxylic acides, Proc. R. Soc. London A:, 1972, 331, 249. [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]

Kimura, Katsumata, et al., 1975
Kimura, K.; Katsumata, S.; Yamazaki, T.; Wakabayashi, H., UV photoelectron spectra and sum rule consideration; out-of-plane orbitals of unsaturated compounds with planar-skeleton structure, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 41. [all data]

Bernecker and Long, 1961
Bernecker, R.R.; Long, F., Some organic positive ions and their parent radicals and molecules, J. Phys. Chem., 1961, 65, 1565. [all data]

Caldwell, Renneboog, et al., 1989
Caldwell, G.; Renneboog, R.; Kebarle, P., Gas Phase Acidities of Aliphatic Carboxylic Acids, Based on Measurements of Proton Transfer Equilibria, Can. J. Chem., 1989, 67, 4, 661, https://doi.org/10.1139/v89-092 . [all data]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]


Notes

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