- Formula: C4H10O2
- Molecular weight: 90.1210
- IUPAC Standard InChI:
- Download the identifier in a file.
- IUPAC Standard InChIKey: CIHOLLKRGTVIJN-UHFFFAOYSA-N
- CAS Registry Number: 75-91-2
- Chemical structure:
This structure is also available as a 2d Mol file
- Other names: Hydroperoxide, 1,1-dimethylethyl; Cadox TBH; Perbutyl H; 2-Hydroperoxy-2-methylpropane; 1,1-Dimethylethyl hydroperoxide; tert-C4H9OOH; tert-Butyl hydrogen peroxide; Hydroperoxide, tert-butyl; Hydroperoxyde de butyle tertiaire; Slimicide DE-488; Terc. butylhydroperoxid; Trigonox A-75; TBHP-70; Trigonox A-W70; t-Butylhydroperoxide; Aztec t-butyl Hydroperoxide-70, Aq; Dimethylethyl hydroperoxide; T-Hydro; TBHP; Tertiary-butyl hydroperoxide; NSC 672
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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
LL - Sharon G. Lias and Joel F. Liebman
Ionization energy determinations
|10.24||PE||Batich and Adam, 1974||Vertical value; LLK|
Appearance energy determinations
|Ion||AE (eV)||Other Products||Method||Reference||Comment|
|HO2+||9.90||C4H9||EI||Holmes, Lossing, et al., 1991||LL|
C4H9O2- + =
By formula: C4H9O2- + H+ = C4H10O2
|rH°||370.9 ± 2.1||kcal/mol||G+TS||Clifford, Wenthold, et al., 1998||gas phase; B|
|rG°||363.2 ± 2.0||kcal/mol||IMRE||Clifford, Wenthold, et al., 1998||gas phase; B|
Go To: Top, Gas phase ion energetics data, Notes
Batich and Adam, 1974
Batich, C.; Adam, W., The photoelectron spectra of alkylperoxides, Tetrahedron Lett., 1974, 1467. [all data]
Holmes, Lossing, et al., 1991
Holmes, J.L.; Lossing, F.P.; Mayer, P.M., Heats of formation of oxygen-containing organic free radicals from appearance energy measurements, J. Am. Chem. Soc., 1991, 113, 9723. [all data]
Clifford, Wenthold, et al., 1998
Clifford, E.P.; Wenthold, P.G.; Gareyev, R.; Lineberger, W.C.; DePuy, C.H.; Bierbaum, V.M.; Ellison, G.B., Photoelectron spectroscopy, gas phase acidity, and thermochemistry of tert-butyl hydroperoxide: Mechanisms for the rearrangement of peroxyl radicals, J. Chem. Phys., 1998, 109, 23, 10293-10310, https://doi.org/10.1063/1.477725 . [all data]
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy 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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