- Formula: C6H6O2
- Molecular weight: 110.1106
- IUPAC Standard InChI:
- Download the identifier in a file.
- IUPAC Standard InChIKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
- CAS Registry Number: 120-80-9
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
- Other names: Pyrocatechol; o-Benzenediol; o-Dihydroxybenzene; o-Dioxybenzene; o-Hydroxyphenol; o-Phenylenediol; c.i. Oxidation base 26; c.i. 76500; Catechol; Catechol (phenol); Durafur developer c; Fouramine pch; Fourrine 68; Oxyphenic acid; Pelagol grey c; Phthalhydroquinone; Pyrocatechin; Pyrocatechine; 1,2-Dihydroxybenzene; 2-Hydroxyphenol; o-Hydroquinone; Benzene, o-dihydroxy-; NCI-C55856; o-Diphenol; Katechol; Pyrokatechin; Pyrokatechol; Kachin; 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-,(2R-trans)-; NSC 1573; 1,2-Benzenediol (pyrocatechol); o-catecol
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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 compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C6H6O2+ (ion structure unspecified)
Ionization energy determinations
|8.15||PE||Palmer, Moyes, et al., 1979||LLK|
|8.56||PE||Palmer, Moyes, et al., 1979||Vertical value; LLK|
C6H5O2- + =
By formula: C6H5O2- + H+ = C6H6O2
|rH°||339.5 ± 2.1||kcal/mol||G+TS||Fujio, McIver, et al., 1981||gas phase; value altered from reference due to change in acidity scale; B|
|rH°||339.8 ± 2.6||kcal/mol||G+TS||Kebarle and McMahon, 1977||gas phase; B|
|rG°||332.7 ± 2.0||kcal/mol||IMRE||Fujio, McIver, et al., 1981||gas phase; value altered from reference due to change in acidity scale; B|
|rG°||332.9 ± 2.0||kcal/mol||IMRE||Kebarle and McMahon, 1977||gas phase; B|
Go To: Top, Gas phase ion energetics data, Notes
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]
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
rG° Free energy of reaction at standard conditions rH° Enthalpy of reaction at standard conditions
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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