1,3-Cyclohexanedione
- Formula: C6H8O2
- Molecular weight: 112.1265
- IUPAC Standard InChI: InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
- IUPAC Standard InChIKey: HJSLFCCWAKVHIW-UHFFFAOYSA-N
- CAS Registry Number: 504-02-9
- 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: Dihydroresorcinol; Cyclohexane-1,3-dione; Hydroresorcinol; Resorcinol, dihydro-; 1,3-Benzenediol, dihydro-; 1,3-Cyclohexandione
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, 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 | -80.21 ± 0.38 | kcal/mol | Ccb | Pilcher, Parchment, et al., 1993 |
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 | -101.7 ± 0.26 | kcal/mol | Ccb | Pilcher, Parchment, et al., 1993 | |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°solid | -735.9 ± 0.2 | kcal/mol | Ccb | Pilcher, Parchment, et al., 1993 | Corresponding ΔfHºsolid = -101.7 kcal/mol (simple calculation by NIST; no Washburn corrections) |
Phase change data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tfus | 378.4 | K | N/A | Wolfrom and Bobbitt, 1956 | Uncertainty assigned by TRC = 2. K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔsubH° | 21.5 ± 0.26 | kcal/mol | V | Pilcher, Parchment, et al., 1993 | ALS |
| ΔsubH° | 21.5 ± 0.26 | kcal/mol | C | Pilcher, Parchment, et al., 1993 | AC |
Enthalpy of sublimation
| ΔsubH (kcal/mol) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 21.463 | 298.15 | Pilcher, Parchment, et al., 1993 | DH |
Enthalpy of phase transition
| ΔHtrs (kcal/mol) | Temperature (K) | Initial Phase | Final Phase | Reference | Comment |
|---|---|---|---|---|---|
| 0.118 | 287. | crystaline, II | crystaline, I | Pajak, Latanowicz, et al., 1992 | DH |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Pilcher, Parchment, et al., 1993
Pilcher, G.; Parchment, O.G.; Hillier, I.H.; Heatley, F.; Fletcher, D.; Ribeiro da Silva, M.A.V.; Ferrao, M.L.C.C.H.; Monte, J.S.; Jiye, F.,
Thermochemical and theoretical studies on cyclohexanediones,
J. Phys. Chem., 1993, 97, 243-247. [all data]
Wolfrom and Bobbitt, 1956
Wolfrom, M.L.; Bobbitt, J.M.,
Periodate Oxidation of Cyclic 1,3-Diketones,
J. Am. Chem. Soc., 1956, 78, 2489-93. [all data]
Pajak, Latanowicz, et al., 1992
Pajak, Z.; Latanowicz, L.; Katrusiak, A.,
NMR study of molecular motions in 1,3-cyclohexanedione,
Phys. Status Solidi, 1992, A 130(2), 421-428. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, References
- Symbols used in this document:
Tfus Fusion (melting) point ΔHtrs Enthalpy of phase transition 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 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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