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Resorcinol

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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 compiled as indicated in comments:
B - John E. Bartmess
MM - Michael M. Meot-Ner (Mautner)
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C6H6O2+ (ion structure unspecified)

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
856.4Bouchoux, Defaye, et al., 2002T = 444-504K; MM

Protonation entropy at 298K

Protonation entropy (J/mol*K) Reference Comment
-15.Bouchoux, Defaye, et al., 2002T = 444-504K; MM

Ionization energy determinations

IE (eV) Method Reference Comment
8.2PEPalmer, Moyes, et al., 1979LLK
8.63PEPalmer, Moyes, et al., 1979Vertical value; LLK

De-protonation reactions

C6H5O2- + Hydrogen cation = Resorcinol

By formula: C6H5O2- + H+ = C6H6O2

Quantity Value Units Method Reference Comment
Deltar1450. ± 8.8kJ/molG+TSFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale; B
Deltar1444. ± 11.kJ/molG+TSKebarle and McMahon, 1977gas phase; B
Quantity Value Units Method Reference Comment
Deltar1422. ± 8.4kJ/molIMREFujio, McIver, et al., 1981gas phase; value altered from reference due to change in acidity scale; B
Deltar1415. ± 8.4kJ/molIMREKebarle and McMahon, 1977gas 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.

Bouchoux, Defaye, et al., 2002
Bouchoux, G.; Defaye, D.; McMahon, T.B.; Likholyot, A.; Mo, O.; Yanez, M., Structural and energetic aspects of the protonation of phenol, catechol, resorcinol, and hydroquinone, Chem. Eur. J., 2002, 8, 2900-2909. [all data]

Palmer, Moyes, et al., 1979
Palmer, M.H.; Moyes, W.; Speirs, M.; Ridyard, J.N.A., The electronic structure of substituted benzenes; ab initio calculations and photoelectron spectra for phenol, the methyl- and fluoro-derivatives, and the dihydroxybenzenes, J. Mol. Struct., 1979, 52, 293. [all data]

Fujio, McIver, et al., 1981
Fujio, M.; McIver, R.T., Jr.; Taft, R.W., Effects on the acidities of phenols from specific substituent-solvent interactions. Inherent substituent parameters from gas phase acidities, J. Am. Chem. Soc., 1981, 103, 4017. [all data]

Kebarle and McMahon, 1977
Kebarle, P.; McMahon, T.B., Intrinsic Acidities of Substituted Phenols and Benzoic Acids Determined by Gas Phase Proton Transfer Equilibria, J. Am. Chem. Soc., 1977, 99, 7, 2222, https://doi.org/10.1021/ja00449a032 . [all data]


Notes

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