Phenol, pentachloro-
- Formula: C6HCl5O
- Molecular weight: 266.337
- IUPAC Standard InChIKey: IZUPBVBPLAPZRR-UHFFFAOYSA-N
- CAS Registry Number: 87-86-5
- 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: Dowicide 7; EP 30; Fungifen; Grundier Arbezol; Lauxtol; Liroprem; Penchlorol; Penta; Pentachlorophenol; Permasan; PCP; PCP (Pesticide); Santophen 20; Chem-Tol; Chlorophen; Durotox; Glazd penta; Lauxtol A; NCI-C54933; NCI-C55378; Penta-Kil; Pentachlorphenol; Pentaclorofenolo; Pentacon; Penwar; Peratox; Permacide; Permagard; Permite; Preventol P; Santophen; Sinituho; Term-i-trol; Thompson's wood fix; Weedone; 1-Hydroxy-2,3,4,5,6-pentachlorobenzene; 2,3,4,5,6-Pentachlorophenol; Acutox; Chem-penta; Dowcide 7; Dowicide ec-7; Dow pentachlorophenol dp-2 antimicrobial; NCI-C56655; Pentachlorofenol; Pentachlorophenol, dp-2; Penta ready; Penta wr; Permatox penta; Priltox; RCRA Waste number U242; Witophen P; Chlon; PKhF; Woodtreat A; Pol Nu; Dura Treet II; 1-Hydroxypentachlorobenzene; Satophen; Phenol, 2,3,4,5,6-pentachloro-; Penton 70; Perchlorophenol; Chlorophenasic acid; Dowicide G; Pkhfn; Preventol PN; Santobrite; 39390-77-7
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Condensed phase thermochemistry 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 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 |
---|---|---|---|---|---|
ΔfH°solid | -69.90 ± 0.71 | kcal/mol | Ccb | Sinke and Stull, 1958 | Reanalyzed by Cox and Pilcher, 1970, Original value = -70.6 ± 0.7 kcal/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°solid | -556.80 ± 0.70 | kcal/mol | Ccb | Sinke and Stull, 1958 | Reanalyzed by Cox and Pilcher, 1970, Original value = -556.49 kcal/mol; ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°solid,1 bar | 60.509 | cal/mol*K | N/A | Hildenbrand, Kramer, et al., 1958 | DH |
Constant pressure heat capacity of solid
Cp,solid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
48.270 | 298.15 | Hildenbrand, Kramer, et al., 1958 | T = 15 to 300 K.; DH |
IR Spectrum
Go To: Top, Condensed phase thermochemistry 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)
Go To: Top, Condensed phase thermochemistry 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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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 |
Gas Chromatography
Go To: Top, Condensed phase thermochemistry 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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | OV-1 | 190. | 1752. | Erdmann, Rochholz, et al., 1992 | |
Capillary | OV-1 | 220. | 1775. | Erdmann, Rochholz, et al., 1992 | |
Capillary | SE-30 | 160. | 1720. | Evans and Haken, 1989 | Column length: 25. m; Column diameter: 0.32 mm |
Capillary | SE-30 | 160. | 1720. | Korhonen, 1984 | |
Capillary | SE-30 | 180. | 1743. | Korhonen, 1984 |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | FFAP | 160. | 2821. | Evans and Haken, 1989 | Column length: 25. m; Column diameter: 0.35 mm |
Capillary | FFAP | 160. | 2821. | Korhonen, 1984 | |
Capillary | FFAP | 180. | 2848. | Korhonen, 1984 | |
Capillary | FFAP | 200. | 2885. | Korhonen, 1984 |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-1 | 1731.3 | Gautzsch and Zinn, 1996 | 8. K/min; Tstart: 35. C; Tend: 300. C |
Capillary | DB-5 | 1772. | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
Capillary | SE-54 | 1726. | Weber, 1986 | 25. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C |
Capillary | SE-54 | 1754. | Weber, 1986 | 25. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C |
Capillary | SE-30 | 1762. | Korhonen, 1984 | 10. K/min; Tstart: 100. C |
Capillary | SE-30 | 1719. | Korhonen, 1984 | 2. K/min; Tstart: 100. C |
Capillary | SE-30 | 1753. | Korhonen, 1984 | 6. K/min; Tstart: 100. C |
Van Den Dool and Kratz RI, polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | FFAP | 2855. | Korhonen, 1984 | 2. K/min; Tstart: 100. C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | HP-5 | 1748. | Zenkevich, Moeder, et al., 2004 | 30. m/0.25 mm/0.25 μm, Helium, 50. C @ 3. min, 3. K/min, 280. C @ 20. min |
Capillary | SE-54 | 1748. | Harland, Cumming, et al., 1986 | He, 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
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 1700. | Yu and Zazhi, 2005 | Program: not specified |
Capillary | Polydimethyl siloxane, unknown content of Ph-groups | 1772. | Geldon, 1989 | Program: not specified |
Capillary | Polydimethyl siloxane, unknown content of Ph-groups | 1772. | Geldon, 1989 | Program: not specified |
Capillary | OV-1 | 1715. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1715. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Other | Methyl Silicone | 1749. | Ardrey and Moffat, 1981 | Program: not specified |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 295.8 | Donnelly, Abdel-Hamid, et al., 1993 | 30. m/0.32 mm/0.25 μm, He, 40. C @ 3. min, 8. K/min, 285. C @ 29.5 min |
Capillary | DB-5 | 296.78 | Rostad and Pereira, 1986 | 30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min |
Capillary | DB-5 | 331.1 | Viau, Studak, et al., 1984 | Helium, 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, 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]
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, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Cp,solid Constant pressure heat capacity of solid S°solid,1 bar Entropy of solid at standard conditions (1 bar) ΔcH°solid Enthalpy of combustion of solid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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