Dibenzo[b,e][1,4]dioxin, 2-chloro-
- Formula: C12H7ClO2
- Molecular weight: 218.636
- IUPAC Standard InChIKey: GIUGGRUEPHPVNR-UHFFFAOYSA-N
- CAS Registry Number: 39227-54-8
- 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: 2-Chlorodibenzo-p-dioxin; Dibenzo-p-dioxin, 2-chloro-; 2-Chlorodibenzo-para-dioxin
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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 | -17.7 ± 0.79 | kcal/mol | Ccr | Papina, Kolesov, et al., 1996 |
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 | -40.94 ± 0.76 | kcal/mol | Ccr | Papina, Kolesov, et al., 1996 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -1332.4 ± 0.67 | kcal/mol | Ccr | Papina, Kolesov, et al., 1996 |
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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tfus | 362. | K | N/A | Rordorf, 1986 | Uncertainty assigned by TRC = 0.1 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 23.4 ± 0.26 | kcal/mol | ME | Li, Shibata, et al., 2004 | Based on data from 308. to 343. K.; AC |
ΔsubH° | 23.2 | kcal/mol | C | Kolesov, Dorofeeva, et al., 1999 | AC |
ΔsubH° | 23.24 ± 0.13 | kcal/mol | C | Papina, Kolesov, et al., 1996 | ALS |
ΔsubH° | 23.2 ± 0.1 | kcal/mol | C | Papina, Kolesov, et al., 1996 | AC |
Enthalpy of sublimation
ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
23.2 | 327. | T | Rordorf, 1989 | Based on data from 305. to 348. K. See also Rordorf, 1986, 2.; AC |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
5.52 | 362.2 | Rordorf, 1986, 3 | AC |
Gas phase ion energetics 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: Sharon G. Lias and Joel F. Liebman
Ionization energy determinations
IE (eV) | Method | Reference |
---|---|---|
7.707 ± 0.002 | LS | Zimmermann, Boesl, et al., 1995 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Papina, Kolesov, et al., 1996
Papina, T.S.; Kolesov, V.P.; Vorobieva, V.P.; Golovkov, V.F.,
The standard molar enthalpy of formation of 2-chlorodibenzo-p-dioxin,
J. Chem. Thermodyn., 1996, 28, 307-311. [all data]
Rordorf, 1986
Rordorf, B.F.,
Proc. 5th Interna. Sympo. on Chlorinated Dioxins and Related Compounds, Bayreuth, 1986. [all data]
Li, Shibata, et al., 2004
Li, Xian-Wei; Shibata, Etsuro; Kasai, Eiki; Nakamura, Takashi,
VAPOR PRESSURES AND ENTHALPIES OF SUBLIMATION OF 17 POLYCHLORINATED DIBENZO-p-DIOXINS AND FIVE POLYCHLORINATED DIBENZOFURANS,
Environ Toxicol Chem, 2004, 23, 2, 348-808, https://doi.org/10.1897/03-193
. [all data]
Kolesov, Dorofeeva, et al., 1999
Kolesov, Victor P.; Dorofeeva, Olga V.; Iorish, Vladimir S.; Papina, Tatiana S.; Lukyanova, Vera A.; Melkhanova, Svetlana V.,
Experimental measurements and a group additivity approach for estimating the standard molar enthalpies of formation of dioxins,
Mendeleev Communications, 1999, 9, 4, 143-144, https://doi.org/10.1070/MC1999v009n04ABEH001074
. [all data]
Rordorf, 1989
Rordorf, Berchtold F.,
Prediction of vapor pressures, boiling points and enthalpies of fusion for twenty-nine halogenated dibenzo-p-dioxins and fifty-five dibenzofurans by a vapor pressure correlation method,
Chemosphere, 1989, 18, 1-6, 783-788, https://doi.org/10.1016/0045-6535(89)90196-3
. [all data]
Rordorf, 1986, 2
Rordorf, Berchtold F.,
Thermal properties of dioxins, furans and related compounds,
Chemosphere, 1986, 15, 9-12, 1325-1332, https://doi.org/10.1016/0045-6535(86)90407-8
. [all data]
Rordorf, 1986, 3
Rordorf, B.F.,
, Proceedings of the Fifth International Symposium on Chlorinated Dioxins and Related Compounds (16-19 September), Bayreuth, Germany, 1986. [all data]
Zimmermann, Boesl, et al., 1995
Zimmermann, R.; Boesl, U.; Lenoir, D.; Kettrup, A.; Grebner, T.L.; Neusser, H.J.,
The ionization energies of polychlorinated dibenzo-p-dioxins: new experimental results and theoretical studies,
Int. J. Mass Spectrom. Ion Processes, 1995, 145, 97. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
Tfus Fusion (melting) point 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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