tert-Butyl Hydroperoxide
- Formula: C4H10O2
- Molecular weight: 90.1210
- 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 thermochemistry 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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -56.14 | kcal/mol | Eqk | Khursan and Martem'yanov, 1991 | hf from V. P.Komissarov's report |
ΔfH°gas | -58.8 ± 1.2 | kcal/mol | Ccb | Kozlov and Rabinovich, 1964 |
Phase change 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔvapH° | 11.41 ± 0.04 | kcal/mol | V | Kozlov and Rabinovich, 1964 | ALS |
ΔvapH° | 11.5 | kcal/mol | N/A | Kozlov and Rabinovich, 1964 | DRB |
ΔvapH° | 11.5 | kcal/mol | V | Vaughan, 1951 | ALS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
11.130 | 153. | V | Egerton, Emte, et al., 1951 | ALS |
Reaction thermochemistry 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 by: John E. Bartmess
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
C4H9O2- + =
By formula: C4H9O2- + H+ = C4H10O2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 370.9 ± 2.1 | kcal/mol | G+TS | Clifford, Wenthold, et al., 1998 | gas phase |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 363.2 ± 2.0 | kcal/mol | IMRE | Clifford, Wenthold, et al., 1998 | gas phase |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Khursan and Martem'yanov, 1991
Khursan, S.L.; Martem'yanov, V.S.,
Thermochemistry of the recombination of peroxyl radicals,
Russ. J. Phys. Chem. (Engl. Transl.), 1991, 65, 321-325. [all data]
Kozlov and Rabinovich, 1964
Kozlov, N.A.; Rabinovich, I.B.,
Thermodynamics of isopropylbenzene and tert-butyl hydroperoxides. I. Heat of combustion and the formation of hydroperoxides; [bond] energy of oxygen-oxygen bond,
Tr. Khim. Khim. Tekhnol., 1964, 189-193. [all data]
Vaughan, 1951
Vaughan, W.E.,
General discussion (communicated),
Discuss. Faraday Soc., 1951, 10, 330. [all data]
Egerton, Emte, et al., 1951
Egerton, A.C.; Emte, W.; Minkoff, G.J.,
Some properties of organic peroxides,
Faraday Discuss. Chem. Soc., 1951, 10, 278. [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]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, References
- Symbols used in this document:
ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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