1,3-Butadiene, 1,1,2,3,4,4-hexachloro-
- Formula: C4Cl6
- Molecular weight: 260.761
- IUPAC Standard InChIKey: RWNKSTSCBHKHTB-UHFFFAOYSA-N
- CAS Registry Number: 87-68-3
- 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: C 46; Hexachloro-1,3-Butadiene; Hexachlorobutadiene; Perchlorobutadiene; 1,1,2,3,4,4-Hexachloro-1,3-butadiene; Hexachlorobutadiene-(1,3); Gp-40-66:120; Hexachlor-1,3-butadien; Hexachlorbutadiene; HCBD; 1,3-Butadiene, hexachloro-; Dolen-pur; 1,3-Hexachlorobutadiene; Rcra waste number U128; UN 2279; Perchloro-1,3-butadiene; Butadiene, hexachloro-; HCB; 1,1,2,3,4,4-Hexachloro-buta-1,3-diene; NSC 3701; hexachlorobuta-1,3-diene
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Condensed phase thermochemistry data
Go To: Top, Phase change 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | -5.85 ± 0.86 | kcal/mol | Ccb | Lyubarskii, Rogovtsova, et al., 1975 | |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -404.33 ± 0.79 | kcal/mol | Ccb | Lyubarskii, Rogovtsova, et al., 1975 |
Phase change data
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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 488.2 | K | N/A | Weast and Grasselli, 1989 | BS |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
14.0 | 358. | A | Stephenson and Malanowski, 1987 | Based on data from 343. to 484. K.; AC |
14.4 | 358. | N/A | Geller, Simonov, et al., 1971 | Based on data from 343. to 473. K. See also Boublik, Fried, et al., 1984.; AC |
IR Spectrum
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas Chromatography, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Gas Chromatography
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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 | DB-5 | 120. | 1229.98 | Harangi, 2003 | 60. m/0.32 mm/1. μm, He |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 1231.20 | Harangi, 2003 | 60. m/0.32 mm/1. μm, He, 60. C @ 2.8 min, 3. K/min; Tend: 180. C |
Capillary | DB-5 | 1233.94 | Harangi, 2003 | 60. m/0.32 mm/1. μm, He, 60. C @ 2.8 min, 4. K/min; Tend: 180. C |
Capillary | DB-1 | 1196.1 | Sun and Stremple, 2003 | 30. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | BP-1 | 1223. | Health Safety Executive, 2000 | 50. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C |
Capillary | SE-54 | 1211. | 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 | DB-5 | 1259. | Sorimachi, Tanabe, et al., 1995 | He; Column length: 30. m; Program: not specified |
Capillary | OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc. | 1206. | 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. | 1222. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Superox 0.6; Carbowax 20M | 1480. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Carbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc. | 1480. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Lee's RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | DB-5 | 205.8 | 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 |
References
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Lyubarskii, Rogovtsova, et al., 1975
Lyubarskii, M.V.; Rogovtsova, T.A.; Epstein, G.Z.; Simonsov, V.D.,
Standard enthalpies of combustion and formation of some chlorine-containing organic compounds,
Neftepererab. Neftekhim. (Moscow), 1975, 52. [all data]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [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]
Geller, Simonov, et al., 1971
Geller, Z.I.; Simonov, V.D.; Lyubarskii, M.V.; Brakhfogel, E.A.; Meizler, L.M.; Paramonov, I.A.,
Izv. Vyssh. Uchebn. Zaved., Nept. Gaz, 1971, 14, 11, 71. [all data]
Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E.,
The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]
Harangi, 2003
Harangi, J.,
Short communication. Retention index calculation without n-alkanes -- the virtual carbon number,
J. Chromatogr. A, 2003, 993, 1-2, 187-195, https://doi.org/10.1016/S0021-9673(03)00320-0
. [all data]
Sun and Stremple, 2003
Sun, G.; Stremple, P.,
Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]
Health Safety Executive, 2000
Health Safety Executive,
MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography
in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24, retrieved from http://www.hse.gov.uk/pubns/mdhs/pdfs/mdhs96.pdf. [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]
Sorimachi, Tanabe, et al., 1995
Sorimachi, J.; Tanabe, A.; Mitobe, H.; Kuniaki, K.; Masaaki, S.,
Programmed temperature retention indices for volatile organic compounds on headspace GC/MS analysis,
Niigata-ken Eisei Kogai Kenkyusho Nenpo, 1995, 11, 75-79. [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]
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]
Notes
Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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