1,1'-Biphenyl, 2,4,6-trichloro-

• Formula: C₁₂H₇Cl₃
• Molecular weight: 257.543
• IUPAC Standard InChI: InChI=1S/C12H7Cl3/c13-9-6-10(14)12(11(15)7-9)8-4-2-1-3-5-8/h1-7H Copy

  
• IUPAC Standard InChIKey: MTLMVEWEYZFYTH-UHFFFAOYSA-N Copy
• CAS Registry Number: 35693-92-6
• 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: 2,4,6-Trichloro-1,1'-biphenyl; 2,4,6-Trichlorobiphenyl; PCB 30
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• Information on this page:
  • Phase change data
  • Henry's Law data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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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 as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Enthalpy of vaporization

Enthalpy of fusion

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

Normal alkane RI, non-polar column, temperature ramp

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References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Miller, Ghodbane, et al., 1984
Miller, M.M.; Ghodbane, S.; Wasik, S.P.; Tewari, Y.B.; Martire, D.E., Aqueous Solubilities, Octanol/Water Partition Coefficients, and Entropies of Melting of Chlorinated Benzenes and Biphenyls, J. Chem. Eng. Data, 1984, 29, 184-190. [all data]

Falconer and Bidleman, 1994
Falconer, Renee L.; Bidleman, Terry F., Vapor pressures and predicted particle/gas distributions of polychlorinated biphenyl congeners as functions of temperature and ortho-chlorine substitution, Atmospheric Environment, 1994, 28, 3, 547-554, https://doi.org/10.1016/1352-2310(94)90130-9 . [all data]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]

Dunnivant, Coates, et al., 1988
Dunnivant, F.M.; Coates, J.T.; Elzerman, A.W., Experimentally Determined Henry's Law Constants for 17 Polychlorobiphenyl Congeners, Environ. Sci. Technol., 1988, 22, 448-453. [all data]

Burkhard, Armstrong, et al., 1985
Burkhard, L.P.; Armstrong, D.E.; Andren, A.W., Henry's Law Constants for the Polychlorinated Biphenyls, Environ. Sci. Technol., 1985, 19, 590-596. [all data]

Zenkevich, Moeder, et al., 2004
Zenkevich, I.G.; Moeder, M.; Koeller, G.; Schrader, S., Using new structurally related additive schemes in the precalculation of gas chromatographic retention indices of polychlorinated hydroxybiphenyls on HP-5 stationary phase, J. Chromatogr. A, 2004, 1025, 2, 227-236, https://doi.org/10.1016/j.chroma.2003.10.106 . [all data]

Notes

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• Symbols used in this document:
  

  Tfus	Fusion (melting) point
  d(ln(kH))/d(1/T)	Temperature dependence parameter for Henry's Law constant
  k°H	Henry's Law constant at 298.15K
  ΔfusH	Enthalpy of fusion
  ΔvapH	Enthalpy of vaporization

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