Dibenzo[b,e][1,4]dioxin, 1,2,3,4-tetrachloro-

• Formula: C₁₂H₄Cl₄O₂
• Molecular weight: 321.971
• IUPAC Standard InChI: InChI=1S/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H Copy

  
• IUPAC Standard InChIKey: DJHHDLMTUOLVHY-UHFFFAOYSA-N Copy
• CAS Registry Number: 30746-58-8
• 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: Dibenzo-p-dioxin, 1,2,3,4-tetrachloro-; 1,2,3,4-Tetrachlorodibenzo-p-dioxin; 1,2,3,4-Tetrachlorodibenzodioxin; 1,2,3,4-Tetrachlorodibenzo-para-dioxin; 1,2,3,4-Tcdd; 1,2,3,4-Tetrachlorodibenzo[b,e] [1,4]dioxin
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• Information on this page:
  • Phase change data
  • Henry's Law data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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 by: William E. Acree, Jr., James S. Chickos

Enthalpy of sublimation

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

Mass spectrum (electron ionization)

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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

Spectrum

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Additional Data

Gas Chromatography

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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

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Van Den Dool and Kratz RI, non-polar column, custom temperature program

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Normal alkane RI, non-polar column, temperature ramp

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Normal alkane RI, non-polar column, custom temperature program

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Lee's RI, non-polar column, temperature ramp

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References

Go To: Top, Phase change data, Henry's Law data, 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]

Shiu, Doucette, et al., 1988
Shiu, W.-Y.; Doucette, W.; Gobas, F.A.P.; Andren, A.; Mackay, D., Physical-chemical Properties of Chlorinated Dibenzo-p-dioxins, Environ. Sci. Technol., 1988, 22, 651-658. [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]

Tong, Shore, et al., 1984
Tong, H.Y.; Shore, D.L.; Karasek, F.W.; Helland, P.; Jellum, E., Identification of organic compounds obtained from incineration of municipal waste by high-performance liquid chromatographic fractionation and gas chromatography-mass spectrometry, J. Chromatogr., 1984, 285, 423-441, https://doi.org/10.1016/S0021-9673(01)87784-0 . [all data]

Notes

Go To: Top, Phase change data, Henry's Law data, Mass spectrum (electron ionization), Gas Chromatography, References

• Symbols used in this document:
  

  d(ln(kH))/d(1/T)	Temperature dependence parameter for Henry's Law constant
  k°H	Henry's Law constant at 298.15K
  ΔsubH	Enthalpy of sublimation

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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