Benzene, hexachloro-

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Gas phase ion energetics 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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
B - John E. Bartmess

Quantity Value Units Method Reference Comment
IE (evaluated)9.0 ± 0.1eVN/AN/AL

Electron affinity determinations

EA (eV) Method Reference Comment
0.92 ± 0.10TDEqKnighton, Bognar, et al., 1995ΔH: 4.7 kcal/mol < pF-nitrobenzene. ΔS=9±2 eu.; B
1.00002ECDWiley, Chen, et al., 1991B

Ionization energy determinations

IE (eV) Method Reference Comment
8.98PESato, Seki, et al., 1981LLK
9.0 ± 0.1PERuscic, Klasinc, et al., 1981LLK
9.19 ± 0.03PERuscic, Klasinc, et al., 1981Vertical value; LLK
9.35PEKimura, Katsumata, et al., 1981Vertical value; LLK
9.31 ± 0.05PEDougherty and McGlynn, 1977Vertical value; LLK
9.20PEStreets and Ceasar, 1973Vertical value; LLK

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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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 NIST Mass Spectrometry Data Center, 1998.
NIST MS number 290540

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Gas Chromatography

Go To: Top, Gas phase ion energetics 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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-5120.1678.0Santiuste, Harangi, et al., 2003 
CapillaryHP-5120.1678.Santiuste J.M. and Takacs J.M., 200360. m/0.25 mm/0.25 μm, N2
CapillaryHP-5140.1700.1Santiuste J.M. and Takacs J.M., 200360. m/0.25 mm/0.25 μm, N2
CapillarySE-30160.1656.Evans and Haken, 1989Column length: 25. m; Column diameter: 0.32 mm
CapillarySE-30160.1695.Tarjan, Nyiredy, et al., 1989 
CapillarySE-30120.1656.Haken and Korhonene, 1983N2; Column length: 25. m; Column diameter: 0.22 mm
CapillarySE-30140.1673.Haken and Korhonene, 1983N2; Column length: 25. m; Column diameter: 0.22 mm
CapillarySE-30160.1695.Haken and Korhonene, 1983N2; Column length: 25. m; Column diameter: 0.22 mm
PackedOV-1200.1724.Dubsky, Hána, et al., 1979Column length: 2. m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryZB-Wax120.2153.0Pérez-Parajón, Santiuste, et al., 200460. m/0.25 mm/0.25 μm
CapillaryZB-Wax140.2202.3Pérez-Parajón, Santiuste, et al., 200460. m/0.25 mm/0.25 μm
CapillaryCarbowax 20M160.2178.Haken and Korhonene, 1983N2; Column length: 22. m; Column diameter: 0.3 mm
CapillaryCarbowax 20M180.2204.Haken and Korhonene, 1983N2; Column length: 22. m; Column diameter: 0.3 mm

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

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Column type Active phase I Reference Comment
CapillaryOV-11700.0Gautzsch and Zinn, 19968. K/min; Tstart: 35. C; Tend: 300. C
CapillaryOV-11688.de Paoli, Taccheo-Barbina, et al., 199125. m/0.32 mm/0.10 μm, 160. C @ 1. min, 1. K/min; Tend: 240. C
CapillaryOV-11691.de Paoli, Taccheo-Barbina, et al., 199125. m/0.32 mm/0.10 μm, 160. C @ 1. min, 1. K/min; Tend: 240. C
CapillaryOV-11691.de Paoli, Taccheo-Barbina, et al., 199125. m/0.32 mm/0.10 μm, 160. C @ 1. min, 1.3 K/min; Tend: 240. C
CapillaryOV-11693.de Paoli, Taccheo-Barbina, et al., 199125. m/0.32 mm/0.10 μm, 160. C @ 1. min, 1.3 K/min; Tend: 240. C
CapillaryOV-11688.de Paoli, Taccheo-Barbina, et al., 199125. m/0.32 mm/0.10 μm, 160. C @ 1. min, 1.5 K/min; Tend: 240. C
CapillaryOV-11690.de Paoli, Taccheo-Barbina, et al., 199125. m/0.32 mm/0.10 μm, 160. C @ 1. min, 1.5 K/min; Tend: 240. C
CapillaryOV-11691.de Paoli, Taccheo-Barbina, et al., 199125. m/0.32 mm/0.10 μm, 160. C @ 1. min, 2. K/min; Tend: 240. C
CapillaryOV-11693.de Paoli, Taccheo-Barbina, et al., 199125. m/0.32 mm/0.10 μm, 160. C @ 1. min, 2. K/min; Tend: 240. C
CapillaryCP Sil 5 CB1662.Wells, Gillespie, et al., 1985120. C @ 1. min, 3. K/min; Column length: 25. m; Column diameter: 0.22 mm; Tend: 250. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-51739.Murayama, Mukai, et al., 200030. m/0.32 mm/0.25 μm, 50. C @ 1. min, 10. K/min, 300. C @ 4. min
CapillaryUltra-11661.Okumura, 199125. m/0.32 mm/0.25 μm, He, 3. K/min; Tstart: 80. C; Tend: 260. C
CapillarySE-541699.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
Capillary5 % Phenyl methyl siloxane1717.Department of Food Safety and Welfare, 200630. m/0.25 mm/0.25 μm, Helium; Program: 50 0C(1 min) 25 0C/min -> 125 0C 10 0C/min -> 300 0C (10 min)
CapillaryDB-51716.Soderstrom, White, et al., 2001Program: not specified
CapillaryDB-51725.Soderstrom, White, et al., 2001Program: not specified
CapillaryDB-51728.Soderstrom, White, et al., 2001Program: not specified
CapillaryDB-51734.Soderstrom, White, et al., 2001Program: not specified
CapillaryDB-51734.Soderstrom, White, et al., 2001Program: not specified
CapillaryPolydimethyl siloxanes1688.Zenkevich and Chupalov, 1996Program: not specified
CapillaryOV-11680.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.1680.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySuperox 0.6; Carbowax 20M2193.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.2193.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

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

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Column type Active phase I Reference Comment
CapillaryHP5-MS291.Vrana, Paschke, et al., 200530. m/0.25 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min, 280. C @ 10. min
CapillaryDB-5289.8Donnelly, Abdel-Hamid, et al., 199330. m/0.32 mm/0.25 μm, He, 40. C @ 3. min, 8. K/min, 285. C @ 29.5 min
CapillaryDB-5288.808Tong, Shore, et al., 1984He, 80. C @ 1. min, 3. K/min, 300. C @ 10. min; Column length: 30. m; Column diameter: 0.32 mm
CapillaryDB-5287.1Viau, 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, Gas phase ion energetics 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.

Knighton, Bognar, et al., 1995
Knighton, W.B.; Bognar, J.A.; Grimsrud, E.P., Reactions of Selected Molecular Anions with Oxygen, J. Mass Spectrom., 1995, 30, 4, 557, https://doi.org/10.1002/jms.1190300406 . [all data]

Wiley, Chen, et al., 1991
Wiley, J.R.; Chen, E.C.M.; Chen, E.S.D.; Richardson, P.; Reed, W.R.; Wentworth, W.E., The Determination of Absolute Electron Affinities of Chlorobenzenes, Chloronaphthalenes and Chlorinated Biphenyls from Reduction Potentials, J. Electroanal. Chem. Interfac., 1991, 307, 1-2, 169, https://doi.org/10.1016/0022-0728(91)85546-2 . [all data]

Sato, Seki, et al., 1981
Sato, N.; Seki, K.; Inokuchi, H., Polarization energies of organic solids determined by ultraviolet photoelectron spectroscopy, J. Chem. Soc. Faraday Trans. 2, 1981, 77, 1621. [all data]

Ruscic, Klasinc, et al., 1981
Ruscic, B.; Klasinc, L.; Wolf, A.; Knop, J.V., Photoelectron spectra of and Ab initio calculations on chlorobenzenes. 3. Hexachlorobenzene, J. Phys. Chem., 1981, 85, 1495. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Dougherty and McGlynn, 1977
Dougherty, D.; McGlynn, S.P., Photoelectron spectroscopy of carbonyls. 1,4-Benzoquinones, J. Am. Chem. Soc., 1977, 99, 3234. [all data]

Streets and Ceasar, 1973
Streets, D.G.; Ceasar, G.P., Inductive mesomeric effects on the π orbitals of halobenzenes, Mol. Phys., 1973, 26, 1037. [all data]

Santiuste, Harangi, et al., 2003
Santiuste, J.M.; Harangi, J.; Takács, J.M., Mosaic increments for predicting the gas chromatographic retention data of the chlorobenzenes, J. Chromatogr. A, 2003, 1002, 1-2, 155-168, https://doi.org/10.1016/S0021-9673(03)00736-2 . [all data]

Santiuste J.M. and Takacs J.M., 2003
Santiuste J.M.; Takacs J.M., Relationships between retention data of benzene and chlorobenzenes with their physico-chemical properties and topological indices, Chromatographia, 2003, 58, 87-96. [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]

Tarjan, Nyiredy, et al., 1989
Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 1989, 472, 1-92, https://doi.org/10.1016/S0021-9673(00)94099-8 . [all data]

Haken and Korhonene, 1983
Haken, J.K.; Korhonene, I.O.O., Retention increments of isomeric chlorobenzenes, J. Chromatogr., 1983, 265, 323-327, https://doi.org/10.1016/S0021-9673(01)96727-5 . [all data]

Dubsky, Hána, et al., 1979
Dubsky, H.; Hána, K.; Komárková, M.; Rittich, B., Stanoveni residui chlórovanych pesticidu plynovou chromatografii, Vet. Med. (Prague), 1979, 24, 3, 493-498. [all data]

Pérez-Parajón, Santiuste, et al., 2004
Pérez-Parajón, J.M.; Santiuste, J.M.; Takács, J.M., Sensitivity of the methylbenzenes and chlorobenzenes retention index to column temperature, stationary phase polarity, and number and chemical nature of substituents, J. Chromatogr. A, 2004, 1048, 2, 223-232, https://doi.org/10.1016/j.chroma.2004.07.028 . [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]

de Paoli, Taccheo-Barbina, et al., 1991
de Paoli, M.; Taccheo-Barbina, M.; Bontempelli, G., Gas chromatographic system for the identification of halogenated pesticides by retention indices using n-alkanes as standards, J. Chromatogr., 1991, 547, 355-365, https://doi.org/10.1016/S0021-9673(01)88659-3 . [all data]

Wells, Gillespie, et al., 1985
Wells, D.E.; Gillespie, M.J.; Porter, A.E.A., Dichlorobenzyl alkyl ether homologs as retention index markers and internal standards for the analysis of environmental samples using capillary gas chromatography, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1985, 8, 8, 443-449, https://doi.org/10.1002/jhrc.1240080818 . [all data]

Murayama, Mukai, et al., 2000
Murayama, H.; Mukai, H.; Mitobe, H.; Moriyama, N., Simple method for determining trace pesticides in air using extraction disks, Anal. Sci., 2000, 16, 3, 257-263, retrieved from http://wwwsoc.nii.ac.;p/jsac/analsci/pdfs/a160257.pdf, https://doi.org/10.2116/analsci.16.257 . [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [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]

Department of Food Safety and Welfare, 2006
Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006, retrieved from http://www.mhlw.go.jp/english/topics/foodsafety/positivelist060228/de/060526-1a.pdf. [all data]

Soderstrom, White, et al., 2001
Soderstrom, M.; White, E.; Abis, L.; Sliwakowski, M., Summary report of the eight meeting of the validation group for the updating of the central OPCW analytical database, 28-29 November 2000, CS-2001-2242, Verification Division S/239/2001, 2001, 14. [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [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]

Vrana, Paschke, et al., 2005
Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 2005, 7, 5, 500-508, https://doi.org/10.1039/b411645c . [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]

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]

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, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References