Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

n-Propyl acetate

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

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
Proton affinity (review)200.0kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity192.5kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.04 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
9.92PEBenoit and Harrison, 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H5O2+9.94 ± 0.05CH2=CHCH2EIBenoit, Harrison, et al., 1977LLK
C2H5O2+10.48 ± 0.07?EIBrion and Dunning, 1963RDSH
C3H5O2+11.29 ± 0.04C2H5EIBrion and Dunning, 1963RDSH
C3H7+11.41 ± 0.04?EIBrion and Dunning, 1963RDSH
C3H7O+11.64 ± 0.03CH3COEIBrion and Dunning, 1963RDSH

De-protonation reactions

C5H9O2- + Hydrogen cation = n-Propyl acetate

By formula: C5H9O2- + H+ = C5H10O2

Quantity Value Units Method Reference Comment
Deltar371.3 ± 4.1kcal/molG+TSHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; B
Quantity Value Units Method Reference Comment
Deltar364.6 ± 4.0kcal/molIMREHaas, Giblin, et al., 1998gas phase; From transesterification equilibria; 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]

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]

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]

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

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