1,4-Butanediol

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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
MM - Michael M. Meot-Ner (Mautner)
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Quantity Value Units Method Reference Comment
Proton affinity (review)915.6kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity854.9kJ/molN/AHunter and Lias, 1998HL

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
>875.0Bouchoux, Buisson, et al., 2003MM
>871.7Bouchoux, Buisson, et al., 2003MM
>884.3 ± 0.5Bouchoux, Buisson, et al., 2003MM

Gas basicity at 298K

Gas basicity (review) (kJ/mol) Reference Comment
843.5Bouchoux, Buisson, et al., 2003MM
841.2Bouchoux, Buisson, et al., 2003MM
852.9 ± 0.5Bouchoux, Buisson, et al., 2003MM

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H6+11.1 ± 0.1H2O+CH2OEIHolmes, Mommers, et al., 1984LBLHLM
C3H8O+10.70 ± 0.05CH2OEIHolmes, Mommers, et al., 1984LBLHLM

De-protonation reactions

C4H9O2- + Hydrogen cation = 1,4-Butanediol

By formula: C4H9O2- + H+ = C4H10O2

Quantity Value Units Method Reference Comment
Δr1490. ± 10.kJ/molG+TSCrowder and Bartmess, 1993gas phase; ΔGacid at 80°C; B
Quantity Value Units Method Reference Comment
Δr1484. ± 8.4kJ/molIMRECrowder and Bartmess, 1993gas phase; ΔGacid at 80°C; B
Δr1507.1 ± 1.3kJ/molCIDCHouriet, Tabet, et al., 1984gas phase; value altered from reference due to change in acidity scale; B

References

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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]

Bouchoux, Buisson, et al., 2003
Bouchoux, G.; Buisson, D.A.; Bourcier, S.; Sablier, M., Application of the kinetic method to bifunctional bases. ESI tandem quadrupole experiments, Int. J. Mass Spectrom., 2003, 228, 1035. [all data]

Holmes, Mommers, et al., 1984
Holmes, J.L.; Mommers, A.A.; Szulejko, J.E.; Terlouw, J.K., Two new stable [C3H8O]+ isomers: The radical cations [C3H6OH2]+, J. Chem. Soc., Chem. Commun., 1984, 165. [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]

Houriet, Tabet, et al., 1984
Houriet, R.; Tabet, J.-C.; Tchapla, A., Gas-phase Acidities of Aliphatic and Cyclic Diols, Spectros. Int. J., (1984),, 1984, 3, 132.. [all data]


Notes

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