1,1'-Biphenyl, 2,2',4,5,5'-pentachloro-

• Formula: C₁₂H₅Cl₅
• Molecular weight: 326.433
• IUPAC Standard InChI: InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H Copy

  
• IUPAC Standard InChIKey: LAHWLEDBADHJGA-UHFFFAOYSA-N Copy
• CAS Registry Number: 37680-73-2
• 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: 2,2',4,5,5'-Pentachlorobiphenyl; 2,2',4,5,5'-Pentachloro-1,1'-biphenyl; PCB 101
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Phase change data
  • Henry's Law data
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
• Options:
  • Switch to calorie-based units

Data at NIST subscription sites:

• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Phase change data

Go To: Top, Henry's Law 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 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 sublimation

Enthalpy of fusion

Henry's Law data

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: 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)

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

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

For Zoom

1.) Enter the desired X axis range (e.g., 100, 200)

2.) Check here for automatic Y scaling

3.) Press here to zoom

Additional Data

Gas Chromatography

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

View large format table.

Normal alkane RI, non-polar column, isothermal

View large format table.

Normal alkane RI, non-polar column, temperature ramp

View large format table.

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

View large format table.

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.

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]

Hinckley, Bidleman, et al., 1990
Hinckley, Daniel A.; Bidleman, Terry F.; Foreman, William T.; Tuschall, Jack R., Determination of vapor pressures for nonpolar and semipolar organic compounds from gas chromatograhic retention data, J. Chem. Eng. Data, 1990, 35, 3, 232-237, https://doi.org/10.1021/je00061a003 . [all data]

Westcott, Simon, et al., 1981
Westcott, John W.; Simon, Charles G.; Bidleman, Terry F., Determination of polychlorinated biphenyl vapor pressures by a semimicro gas saturation method, Environ. Sci. Technol., 1981, 15, 11, 1375-1378, https://doi.org/10.1021/es00093a012 . [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]

Oliver, 1985
Oliver, B.G., Desorption of Chlorinated Hydrocarbons from Spiked and Anthropogenically Contaminated Sediments, Chemosphere, 1985, 14, 1087-1106. [all data]

Castello and Testini, 1996
Castello, G.; Testini, G., Determination of retention indices of polychlorobiphenyls by using other compounds detectable by electron-capture detection or selected polychlorobiphenyls as the reference series, J. Chromatogr. A, 1996, 741, 2, 241-249, https://doi.org/10.1016/0021-9673(96)00160-4 . [all data]

Ballschmiter and Zell, 1980
Ballschmiter, K.; Zell, M., Analysis of polychlorinated biphenyls (PCB) by glass capillary gas chromatography, Fresenius Z. Anal. Chem., 1980, 302, 1, 20-31, https://doi.org/10.1007/BF00469758 . [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]

Bush, Murphy, et al., 1985
Bush, B.; Murphy, M.J.; Connor, S.; Snow, J.; Barnard, E., Improvements in Glass Capillary Gas Chromatographic Polychlorobiphenyl Analysis, J. Chromatogr. Sci., 1985, 23, 11, 509-515, https://doi.org/10.1093/chromsci/23.11.509 . [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:
  

  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
  ΔsubH	Enthalpy of sublimation
  ΔvapH	Enthalpy of vaporization

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
• The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
• Customer support for NIST Standard Reference Data products.