1,2-Benzenediol, 3,5-bis(1,1-dimethylethyl)-
- Formula: C14H22O2
- Molecular weight: 222.3233
- IUPAC Standard InChI: InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3
- IUPAC Standard InChIKey: PJZLSMMERMMQBJ-UHFFFAOYSA-N
- CAS Registry Number: 1020-31-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: 1,2-Benzenediol, 3,5-di(1,1-dimethylethyl)-; 3,5-di-tert-Butylcatechol; 3,5-di-t-Butylcatechol; Pyrocatechol, 3,5-di-tert-butyl-; 3,5-Di-tert-butylpyrocatechol; 4,6-Di-tert-butylpyrocatechol; 3,5-Di-tert-butyl-1,2-benzenediol; 3,5-Bis(1,1-dimethylethyl)catechol; NSC 59767
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References, Notes
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 | -470.5 ± 2.7 | kJ/mol | Ccb | Ribeiro Da Silva and Ribeiro Da Silva, 1984 |
Condensed 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°solid | -570.6 ± 2.6 | kJ/mol | Ccb | Ribeiro Da Silva and Ribeiro Da Silva, 1984 | |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -8082.7 ± 1.8 | kJ/mol | Ccb | Ribeiro Da Silva and Ribeiro Da Silva, 1984 | Corresponding ΔfHºsolid = -570.6 kJ/mol (simple calculation by NIST; no Washburn corrections) |
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:
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔsubH° | 104.7 ± 0.5 | kJ/mol | GS | Verevkin and Schick, 2000 | AC |
| ΔsubH° | 100.1 ± 0.6 | kJ/mol | C | Carson, 1984 | AC |
| ΔsubH° | 100.1 ± 0.6 | kJ/mol | C | Ribeiro Da Silva and Ribeiro Da Silva, 1984 | ALS |
| ΔsubH° | 100.1 | kJ/mol | N/A | Ribeiro Da Silva and Ribeiro Da Silva, 1984 | DRB |
Enthalpy of sublimation
| ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 103.7 ± 0.5 | 330. | GS | Verevkin and Schick, 2000 | AC |
Enthalpy of fusion
| ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 24.1 | 372.8 | Verevkin and Schick, 2000 | AC |
IR Spectrum
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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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Phase Spectrum
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Additional Data
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| Owner | SRD/NIST Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | EPA-IR VAPOR PHASE LIBRARY |
| State | gas |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | RADIAN CORP |
| NIST MS number | 70359 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Ribeiro Da Silva and Ribeiro Da Silva, 1984
Ribeiro Da Silva, M.D.M.C.; Ribeiro Da Silva, M.A.V.,
Enthalpies of combustion of 1,2-dihydroxybenzene and of six alkylsubstituted 1,2-dihydroxybenzenes,
J. Chem. Thermodyn., 1984, 16, 1149-1155. [all data]
Verevkin and Schick, 2000
Verevkin, Sergey P.; Schick, Christoph,
Substituent Effects on the Benzene Ring. Determination of the Intramolecular Interactions of Substituents in tert -Alkyl-Substituted Catechols from Thermochemical Measurements,
J. Chem. Eng. Data, 2000, 45, 5, 946-952, https://doi.org/10.1021/je0001126
. [all data]
Carson, 1984
Carson, A.S.,
The molar enthalpy of dehydration of Cr2(O2CCH3)4·2H2O(cr) and the molar enthalpies of sublimation of Cr2(O2CCH3)4(cr), Mo2(O2CCH3)4(cr), and Mo2(O2CCF3)4(cr),
The Journal of Chemical Thermodynamics, 1984, 16, 5, 427-429, https://doi.org/10.1016/0021-9614(84)90198-8
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), References
- Symbols used in this document:
ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions ΔfusH Enthalpy of fusion ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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