Propanoic acid

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase ion energetics data

Go To: Top, References, Notes

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
Δr1454. ± 9.2kJ/molG+TSCaldwell, Renneboog, et al., 1989gas phase; B
Δr1454. ± 12.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Δr1424. ± 8.4kJ/molIMRECaldwell, Renneboog, et al., 1989gas phase; B
Δr1424. ± 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

Go To: Top, Gas phase ion energetics data, References