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Phenol, pentachloro-

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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafsolid-292.5 ± 3.0kJ/molCcbSinke and Stull, 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -295. ± 3. kJ/mol; ALS
Quantity Value Units Method Reference Comment
Deltacsolid-2329.7 ± 2.9kJ/molCcbSinke and Stull, 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -2328.4 kJ/mol; ALS
Quantity Value Units Method Reference Comment
solid,1 bar253.17J/mol*KN/AHildenbrand, Kramer, et al., 1958DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
201.96298.15Hildenbrand, Kramer, et al., 1958T = 15 to 300 K.; DH

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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil583.2KN/AAldrich Chemical Company Inc., 1990BS
Quantity Value Units Method Reference Comment
Tfus463.84KN/ADonnelly, Drewes, et al., 1990Uncertainty assigned by TRC = 0.2 K; TRC
Tfus462.5KN/APlato and Glasgow, 1969Uncertainty assigned by TRC = 0.1 K; TRC
Tfus462.8KN/AMcDonald, Shrader, et al., 1959Uncertainty assigned by TRC = 0.1 K; TRC
Quantity Value Units Method Reference Comment
Deltasub91.6 ± 0.5kJ/molGSVerevkin, Emel'yanenko, et al., 2007Based on data from 348. - 403. K.; AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
69.0478.AStephenson and Malanowski, 1987Based on data from 463. - 507. K. See also Dykyj, 1972.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
17.15462.5Acree, 1991See also Wójcik, Toupet, et al., 1995.; AC

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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)

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

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference
40000. XN/A
11.1300.XN/A

IR Spectrum

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

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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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Mass 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 TNO Volatile Compounds in Food - Chemical Concepts
NIST MS number 249497

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-1190.1752.Erdmann, Rochholz, et al., 1992 
CapillaryOV-1220.1775.Erdmann, Rochholz, et al., 1992 
CapillarySE-30160.1720.Evans and Haken, 1989Column length: 25. m; Column diameter: 0.32 mm
CapillarySE-30160.1720.Korhonen, 1984 
CapillarySE-30180.1743.Korhonen, 1984 

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryFFAP160.2821.Evans and Haken, 1989Column length: 25. m; Column diameter: 0.35 mm
CapillaryFFAP160.2821.Korhonen, 1984 
CapillaryFFAP180.2848.Korhonen, 1984 
CapillaryFFAP200.2885.Korhonen, 1984 

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

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Column type Active phase I Reference Comment
CapillaryOV-11731.3Gautzsch and Zinn, 19968. K/min; Tstart: 35. C; Tend: 300. C
CapillaryDB-51772.Rostad and Pereira, 198630. m/0.26 mm/0.25 «mu»m, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min
CapillarySE-541726.Weber, 198625. m/0.31 mm/0.17 «mu»m, H2, 2. K/min; Tstart: 35. C
CapillarySE-541754.Weber, 198625. m/0.31 mm/0.17 «mu»m, H2, 2. K/min; Tstart: 35. C
CapillarySE-301762.Korhonen, 198410. K/min; Tstart: 100. C
CapillarySE-301719.Korhonen, 19842. K/min; Tstart: 100. C
CapillarySE-301753.Korhonen, 19846. K/min; Tstart: 100. C

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

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Column type Active phase I Reference Comment
CapillaryFFAP2855.Korhonen, 19842. K/min; Tstart: 100. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-51748.Zenkevich, Moeder, et al., 200430. m/0.25 mm/0.25 «mu»m, Helium, 50. C @ 3. min, 3. K/min, 280. C @ 20. min
CapillarySE-541748.Harland, Cumming, et al., 1986He, 50. C @ 2. min, 8. K/min, 250. C @ 12. min; Column length: 25. m; Column diameter: 0.32 mm

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

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone1700.Yu and Zazhi, 2005Program: not specified
CapillaryPolydimethyl siloxane, unknown content of Ph-groups1772.Geldon, 1989Program: not specified
CapillaryPolydimethyl siloxane, unknown content of Ph-groups1772.Geldon, 1989Program: not specified
CapillaryOV-11715.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1715.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
OtherMethyl Silicone1749.Ardrey and Moffat, 1981Program: not specified

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

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Column type Active phase I Reference Comment
CapillaryDB-5295.8Donnelly, Abdel-Hamid, et al., 199330. m/0.32 mm/0.25 «mu»m, He, 40. C @ 3. min, 8. K/min, 285. C @ 29.5 min
CapillaryDB-5296.78Rostad and Pereira, 198630. m/0.26 mm/0.25 «mu»m, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min
CapillaryDB-5331.1Viau, Studak, et al., 1984Helium, 4. K/min; Column length: 30. m; Column diameter: 0.32 mm; Tstart: 90. C; Tend: 250. C

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law 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.

Sinke and Stull, 1958
Sinke, G.C.; Stull, D.R., Heats of combustion of some organic compounds containing chlorine, J. Phys. Chem., 1958, 62, 397-401. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Hildenbrand, Kramer, et al., 1958
Hildenbrand, D.L.; Kramer, W.R.; Stull, D.R., The heat capacities of hexachlorobenzene and pentachlorophenol from 15 to 300K, J. Phys. Chem., 1958, 62, 958-959. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Donnelly, Drewes, et al., 1990
Donnelly, J.R.; Drewes, L.A.; Johnson, R.L.; Munslow, W.D.; Knapp, K.K.; Sovocool, G.W., Purity and heat of fusion data for environmental standards as determined by differential scanning calorimetry, Thermochim. Acta, 1990, 167, 2, 155, https://doi.org/10.1016/0040-6031(90)80476-F . [all data]

Plato and Glasgow, 1969
Plato, C.; Glasgow, A.R., Jr., Differential scanning calorimetry as a general method for determining the purity and heat of fusion of high-purity organic chemicals. Application to 95 compounds, Anal. Chem., 1969, 41, 2, 330, https://doi.org/10.1021/ac60271a041 . [all data]

McDonald, Shrader, et al., 1959
McDonald, R.A.; Shrader, S.A.; Stull, D.R., Vapor Pressures and Freezing Points of 30 Organics, J. Chem. Eng. Data, 1959, 4, 311. [all data]

Verevkin, Emel'yanenko, et al., 2007
Verevkin, Sergey P.; Emel'yanenko, Vladimir N.; Klamt, Andreas, Thermochemistry of Chlorobenzenes and Chlorophenols: Ambient Temperature Vapor Pressures and Enthalpies of Phase Transitions, J. Chem. Eng. Data, 2007, 52, 2, 499-510, https://doi.org/10.1021/je060429r . [all data]

Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw, Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2 . [all data]

Dykyj, 1972
Dykyj, J., Petrochemia, 1972, 12, 1, 13. [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]

Wójcik, Toupet, et al., 1995
Wójcik, G.; Toupet, L.; Gors, C.; Foulon, M., Crystal Structures, Phase Transitions, and Hydrogen Bondings in Pentabromophenol, Pentachlorophenol, and Their Mixed Crystals, Phys. Stat. Sol. (a), 1995, 147, 1, 99-109, https://doi.org/10.1002/pssa.2211470111 . [all data]

Erdmann, Rochholz, et al., 1992
Erdmann, F.; Rochholz, G.; Schütz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 1992, 106, 3-6, 219-226, https://doi.org/10.1007/BF01242093 . [all data]

Evans and Haken, 1989
Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 1989, 468, 373-382, https://doi.org/10.1016/S0021-9673(00)96332-5 . [all data]

Korhonen, 1984
Korhonen, I.O.O., Gas-liquid chromatographic analyses. XXXI. Retention increments of isomeric chlorophenols on low-polarity (SE-30) and polar (FFAP) capillary columns, J. Chromatogr., 1984, 315, 185-200, https://doi.org/10.1016/S0021-9673(01)90736-8 . [all data]

Gautzsch and Zinn, 1996
Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 1996, 43, 3/4, 163-176, https://doi.org/10.1007/BF02292946 . [all data]

Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603 . [all data]

Weber, 1986
Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 8, 446-451, https://doi.org/10.1002/jhrc.1240090806 . [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]

Harland, Cumming, et al., 1986
Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., 1986, EUR 10388, 123-127. [all data]

Yu and Zazhi, 2005
Yu, H.; Zazhi, J., Relationship between chromatogram retention index and toxicity of chlorinated phenols and chlorinated benzenes to Guppy, J. Enviropn. Health (Chinese), 2005, 22, 6, 441-444. [all data]

Geldon, 1989
Geldon, A.L., Ground Water Hydrology of the Central Raton Basin, Colorado and New Mexico, US Geological Survey, US Government Printing Office, 1989, 104. [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Ardrey and Moffat, 1981
Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 1981, 220, 3, 195-252, https://doi.org/10.1016/S0021-9673(00)81925-1 . [all data]

Donnelly, Abdel-Hamid, et al., 1993
Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 1993, 642, 1-2, 409-415, https://doi.org/10.1016/0021-9673(93)80106-I . [all data]

Viau, Studak, et al., 1984
Viau, A.C.; Studak, S.M.; Karasek, F.W., Comparative analysis of hazardous compounds on flu-ash from municipal waste incineration by gas chromatography / mass spectrometry, Can. J. Chem., 1984, 62, 11, 2140-2145, https://doi.org/10.1139/v84-366 . [all data]


Notes

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