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2-Butanol

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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

Quantity Value Units Method Reference Comment
IE (evaluated)9.88 ± 0.03eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)815.kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity784.6kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.88 ± 0.03PIPECOShao, Baer, et al., 1988LL
9.88 ± 0.07EIBowen and Maccoll, 1984LBLHLM
9.88EIHolmes, Burgers, et al., 1982LBLHLM
9.88EIHolmes, Fingas, et al., 1981LLK
10.23PEBenoit and Harrison, 1977Vertical value; LLK
10.35 ± 0.03PEPeel and Willett, 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3O+12.2 ± 0.1C2H4+CH3EIBurgers and Holmes, 1982LBLHLM
CH3O+12.40?EIHolmes, Rye, et al., 1979LLK
CH3O+12.5?EIHarrison, Ivko, et al., 1966RDSH
C2H4O+10.05 ± 0.02C2H6PIPECOShao, Baer, et al., 1988LL
C2H4O+10.12C2H6EIBowen and Maccoll, 1984LBLHLM
C2H4O+10.12C2H6EIHolmes, Burgers, et al., 1982LBLHLM
C2H5O+10.20 ± 0.02C2H5PIPECOShao, Baer, et al., 1988LL
C2H5O+10.22C2H5EIHolmes, Lossing, et al., 1988LL
C2H5O+10.22 ± 0.08C2H5EIBowen and Maccoll, 1984LBLHLM
C2H5O+10.18C2H5EIHolmes, Burgers, et al., 1982LBLHLM
C2H5O+10.22C2H5EILossing, 1977LLK
C2H5O+10.4C2H5EIHarrison, Ivko, et al., 1966RDSH
C3H5+12.0 ± 0.1CH3+H2OEIBurgers and Holmes, 1982LBLHLM
C3H6O+10.22CH4EIHolmes, Burgers, et al., 1982LBLHLM
C3H7O+10.14 ± 0.02CH3PIPECOShao, Baer, et al., 1988LL
C3H7O+10.18 ± 0.08CH3EIBowen and Maccoll, 1984LBLHLM
C3H7O+10.24CH3EIHolmes, Burgers, et al., 1982LBLHLM
C3H7O+10.18CH3EILossing, 1977LLK
C3H7O+10.7CH3EIHarrison, Ivko, et al., 1966RDSH
C3H8O+10.22CH4EIBowen and Maccoll, 1984LBLHLM

De-protonation reactions

C4H9O- + Hydrogen cation = 2-Butanol

By formula: C4H9O- + H+ = C4H10O

Quantity Value Units Method Reference Comment
Deltar1565. ± 8.4kJ/molCIDCHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Deltar1566. ± 8.8kJ/molG+TSTaft, 1987gas phase; value altered from reference due to change in acidity scale; B
Deltar1565. ± 12.kJ/molG+TSBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1538. ± 8.8kJ/molH-TSHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B
Deltar1538. ± 8.4kJ/molIMRETaft, 1987gas phase; value altered from reference due to change in acidity scale; B
Deltar1538. ± 11.kJ/molCIDCBoand, Houriet, et al., 1983gas phase; value altered from reference due to change in acidity scale; 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]

Shao, Baer, et al., 1988
Shao, J.D.; Baer, T.; Lewis, D.K., Dissociation dynamics of energy-selected ion-dipole complexes. 2. Butyl alcohol ions, J. Phys. Chem., 1988, 92, 5123. [all data]

Bowen and Maccoll, 1984
Bowen, R.D.; Maccoll, A., Low energy, low temperature mass spectra, Org. Mass Spectrom., 1984, 19, 379. [all data]

Holmes, Burgers, et al., 1982
Holmes, J.L.; Burgers, P.C.; Mollah, Y.A., Alkane elimination from ionized alkanols, Org. Mass Spectrom., 1982, 17, 127. [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]

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]

Peel and Willett, 1975
Peel, J.B.; Willett, G.D., Photoelectron spectroscopic studies of the higher alcohols, Aust. J. Chem., 1975, 28, 2357. [all data]

Burgers and Holmes, 1982
Burgers, P.C.; Holmes, J.L., Metastable ion studies. XIII. The measurement of appearance energies of metastable peaks, Org. Mass Spectrom., 1982, 17, 123. [all data]

Holmes, Rye, et al., 1979
Holmes, J.L.; Rye, R.T.B.; Terlouw, J.K., On the loss of ethylene from [C3H7O]+ ions of structure CH3CH2CHOH, Org. Mass Spectrom., 1979, 14, 606. [all data]

Harrison, Ivko, et al., 1966
Harrison, A.G.; Ivko, A.; Van Raalte, D., Energetics of formation of some oxygenated ions and the proton affinities of carbonyl compounds, Can. J. Chem., 1966, 44, 1625. [all data]

Holmes, Lossing, et al., 1988
Holmes, J.L.; Lossing, F.P.; Maccoll, A., Heats of formation of alkyl radicals from appearance energies, J. Am. Chem. Soc., 1988, 110, 7339. [all data]

Lossing, 1977
Lossing, F.P., Heats of formation of some isomeric [CnH2n+1]+ ions. Substitutional effects on ion stability, J. Am. Chem. Soc., 1977, 99, 7526. [all data]

Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G., The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols, Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W . [all data]

Taft, 1987
Taft, R.W., The Nature and Analysis of Substitutent Electronic Effects, Personal communication. See also Prog. Phys. Org. Chem., 1987, 16, 1. [all data]

Boand, Houriet, et al., 1983
Boand, G.; Houriet, R.; Baumann, T., The gas phase acidity of aliphatic alcohols, J. Am. Chem. Soc., 1983, 105, 2203. [all data]


Notes

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