1,3,6,8-Tetrachlorodibenzo-p-dioxin
- Formula: C12H4Cl4O2
- Molecular weight: 321.971
- IUPAC Standard InChI: InChI=1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H
- IUPAC Standard InChIKey: OTQFXRBLGNEOGH-UHFFFAOYSA-N
- CAS Registry Number: 33423-92-6
- 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: Dibenzo-p-dioxin, 1,3,6,8-tetrachloro-; Dibenzo(b,e)(1,4)dioxin, 1,3,6,8-tetrachloro-; 1,3,6,8-TCDD; 1,3,6,8-Tetrachlorodibenzodioxin; 1,3,6,8-Tetrachlorodibenzo-para-dioxin; 1,3,6,8-Tetrachlorobenzo-p-dioxin; 1,3,6,8-Tetrachlorodibenzo[1,4]dioxin; 1,3,6,8-Tetrachlorooxanthrene; 1,3,6,8-Tetrachlorodibenzo[b,e] [1,4]dioxin
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Phase change data
Go To: Top, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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: William E. Acree, Jr., James S. Chickos
Enthalpy of sublimation
| ΔsubH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 28.35 ± 0.76 | 393. | ME | Li, Shibata, et al., 2004 | Based on data from 378. to 408. K. |
IR Spectrum
Go To: Top, Phase change data, Mass spectrum (electron ionization), Gas Chromatography, 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: Coblentz Society, Inc.
Condensed Phase Spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.
Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.
Additional Data
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| Owner | COBLENTZ SOCIETY Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | DOW CORNING CORP. |
| Source reference | COBLENTZ NO. 10626 |
| Date | 1965/12/17 |
| Name(s) | 1,3,6,8-tetrachlorooxanthrene |
| State | SOLID (OIL MULL) |
| Instrument | PERKIN-ELMER 521 (GRATING) |
| Instrument parameters | GRATING CHANGES AT 2000, 630, FILTERS AT 3150, 2500, 2000, 1150, 700, 410 CM-1 |
| Path length | SPECTRAL CONTAMINATION DUE TO OIL AROUND 2927, 1475, 1375, AND PROBABLE IMPURITY (2,4-DICHLOROPHENOL) AROUND 1163, 940, 783 CM-1 |
| Resolution | 4 |
| Sampling procedure | TRANSMISSION |
| Data processing | DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS) |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, IR Spectrum, Gas Chromatography, 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
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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 | W. MILES, AGRIC. CAN., LAB. SERV. DIV., OTTAWA, ONT., CAN. |
| NIST MS number | 98824 |
Gas Chromatography
Go To: Top, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Van Den Dool and Kratz RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | RTX-5 | 2260. | Donnelly, Munslow, et al., 1991 | 30. m/0.25 mm/0.25 μm, He, 170. C @ 1. min, 2. K/min; Tend: 320. C |
| Capillary | RTX-5 | 2260. | Donnelly, Munslow, et al., 1991 | 30. m/0.25 mm/0.25 μm, He, 170. C @ 1. min, 2. K/min; Tend: 320. C |
| Capillary | RTX-5 | 2260. | Donnelly, Munslow, et al., 1991, 2 | 30. m/0.25 mm/0.25 μm, He, 170. C @ 1. min, 2. K/min; Tend: 320. C |
| Capillary | RTX-5 | 2260. | Donnelly, Munslow, et al., 1991, 2 | 30. m/0.25 mm/0.25 μm, He, 170. C @ 1. min, 2. K/min; Tend: 320. C |
| Capillary | DB-5 | 2290. | Donnelly, Munslow, et al., 1987 | 60. m/0.252 mm/0.25 μm, He, 170. C @ 1. min, 2. K/min; Tend: 340. C |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | HP-5 | 2262. | Korhonen and Mantykoski, 1989 | 25. m/0.20 mm/0.11 μm, He; Program: 100 0C (1 min) 20 0C/min -> 180 0C 5 0C/min -> 290 0C (until elution of the last peak) |
| Capillary | HP-5 | 2290. | Korhonen and Mantykoski, 1989 | 25. m/0.20 mm/0.11 μm, He; Program: 100 0C (1 min) 20 0C/min -> 180 0C 5 0C/min -> 290 0C (until elution of the last peak) |
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 2290. | Zhao and Yu, 2007 | 60. m/0.25 mm/0.25 μm, He, 170. C @ 1. min, 2. K/min; Tend: 340. C |
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | DB-5 | 2290. | Lin, Liu, et al., 2002 | Program: not specified |
References
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Donnelly, Munslow, et al., 1991
Donnelly, J.R.; Munslow, W.D.; Grange, A.H.; Pettit, T.L.; Simmons, R.D.; Sovocool, G.W.,
Correlation of structure with linear retention index for bromo- and bromochlorodibenzo-p-dioxins and bromodibenzofurans,
J. Chromatogr., 1991, 540, 293-310, https://doi.org/10.1016/S0021-9673(01)88817-8
. [all data]
Donnelly, Munslow, et al., 1991, 2
Donnelly, J.R.; Munslow, W.D.; Grange, A.H.; Pettit, T.L.; Simmons, R.D.; Kumar, K.S.; Sovocool, G.W.,
A gas chromatographic/mass spectrometric approach for isomer-specific environmental monitoring of the 1700 bromo-, chloro-, and bromoschloro-dibenzo-p-dioxins,
Biol. Mass Spectrom., 1991, 20, 5, 329-337, https://doi.org/10.1002/bms.1200200515
. [all data]
Donnelly, Munslow, et al., 1987
Donnelly, J.R.; Munslow, W.D.; Mitchum, R.K.; Sovocool, G.W.,
Correlation of structure with rentention index for chlorinated dibenzo-p-dioxins,
J. Chromatogr., 1987, 392, 51-63, https://doi.org/10.1016/S0021-9673(01)94253-0
. [all data]
Korhonen and Mantykoski, 1989
Korhonen, I.O.O.; Mantykoski, K.M.,
Gas-Liquid Chromatographic Analyses. L. Retention, Dispersion and Selectivity Indices of Polychlorinated Dibenzo-p-dioxins and Dibenzofurans,
J. Chromatogr., 1989, 477, 2, 327-336, https://doi.org/10.1016/S0021-9673(01)89641-2
. [all data]
Zhao and Yu, 2007
Zhao, J.-S.; Yu, S.-X.,
Quantitative structure-retention relationship for polychlorinated dibenzodioxins based on molecular interaction fields ....,
Chin. J. Anal. Chem., 2007, 35, 12, 1756-1760. [all data]
Lin, Liu, et al., 2002
Lin, Z.; Liu, S.; Li, Z.,
Molecular modeling of quantitative structure retention relationship studies: retention behavior of polychlorinated dibenzofurans on gas chromatographic stationary phases of varying polarity by a novel molecular distance edge vector,
J. Chromatogr. Sci., 2002, 40, 7-13. [all data]
Notes
Go To: Top, Phase change data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
ΔsubH Enthalpy of sublimation - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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