Ethane, 1,1,2-trichloro-
- Formula: C2H3Cl3
- Molecular weight: 133.404
- IUPAC Standard InChIKey: UBOXGVDOUJQMTN-UHFFFAOYSA-N
- CAS Registry Number: 79-00-5
- 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: β-T; β-Trichloroethane; Trichloroethane; Vinyl trichloride; 1,1,2-Trichloroethane; 1,2,2-Trichloroethane; CHCl2CH2Cl; Ethane trichloride; NCI-C04579; Trojchloroetan(1,1,2); Rcra waste number U227; Rcra waste number U359; 1,1,2-Trichlorethane; NSC 405074
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Reaction thermochemistry data
Go To: Top, Gas phase ion energetics 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
By formula: C2H3Cl3 = C2H2Cl2 + HCl
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.3 | kcal/mol | Eqk | Levanova, Bushneva, et al., 1979 | gas phase |
ΔrH° | 15.6 | kcal/mol | Eqk | Levanova, Bushneva, et al., 1979 | liquid phase |
By formula: C2H4Cl2 + Cl2 = HCl + C2H3Cl3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -27.8 | kcal/mol | Cm | Kirkbride, 1956 | liquid phase; Heat of chlorination |
By formula: C2H2Cl2 + HCl = C2H3Cl3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | -14.6 | kcal/mol | Cm | Levanova, Treger, et al., 1975 | liquid phase |
By formula: C2H3Cl3 = C2H3Cl3
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 2.0 | kcal/mol | Ciso | Levanova, Treger, et al., 1975 | gas phase |
Gas phase ion energetics data
Go To: Top, Reaction thermochemistry 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: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
11.0 | PE | Kimura, Katsumata, et al., 1981 | |
11.48 | PE | Kimura, Katsumata, et al., 1981 | Vertical value |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CHCl2+ | 11.80 | CH2Cl | EI | Lossing, 1972 |
Gas Chromatography
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, 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 | HP-1 | 0. | 742.8 | Wang, Liu, et al., 2005 | 30. m/0.25 mm/0.25 μm |
Capillary | HP-1 | 10. | 743.1 | Wang, Liu, et al., 2005 | 30. m/0.25 mm/0.25 μm |
Capillary | HP-1 | 20. | 748.1 | Wang, Liu, et al., 2005 | 30. m/0.25 mm/0.25 μm |
Capillary | HP-1 | 30. | 745.1 | Wang, Liu, et al., 2005 | 30. m/0.25 mm/0.25 μm |
Capillary | HP-1 | 40. | 741.4 | Wang, Liu, et al., 2005 | 30. m/0.25 mm/0.25 μm |
Capillary | HP-1 | 50. | 738.7 | Wang, Liu, et al., 2005 | 30. m/0.25 mm/0.25 μm |
Capillary | HP-1 | 60. | 735. | Wang, Liu, et al., 2005 | 30. m/0.25 mm/0.25 μm |
Capillary | OV-1 | 50. | 744. | Villalobos, 1995 | 30. m/0.32 mm/0.96 μm |
Packed | Squalane | 80. | 729. | Pacáková, Vojtechová, et al., 1988 | N2, Chezasorb AW-HMDS; Column length: 1.2 m |
Packed | Porapack Q | 200. | 713. | Goebel, 1982 | N2 |
Packed | Apiezon L | 100. | 769. | Brown, Chapman, et al., 1968 | N2, DCMS-treated Chromosorb W; Column length: 2.3 m |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Carbowax 20M | 70. | 1226. | Annino and Villalobos, 1999 | 31.3 m/0.53 mm/0.54 μm |
Capillary | Carbowax 20M | 50. | 1282. | Villalobos, 1995 | 30. m/0.32 mm/0.54 μm, He |
Packed | Carbowax 20M | 75. | 1267. | Goebel, 1982 | N2, Kieselgur (60-100 mesh); Column length: 2. m |
Van Den Dool and Kratz RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Petrocol DH | 739. | White, Hackett, et al., 1992 | 100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C |
Capillary | SE-54 | 772. | Weber, 1986 | 25. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C |
Packed | SE-30 | 747.5 | Zilka and Matucha, 1978 | Ar, Chromaton N-AW-DMCS, 8. K/min; Column length: 2. m; Tstart: 40. C |
Van Den Dool and Kratz RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Supelcowax-10 | 1269. | Bianchi, Careri, et al., 2007 | 30. m/0.25 mm/0.25 μm, He; Program: 35C(8min) => 4C/min => 60C => 6C/min => 160C => 20C/min => 200C(1min) |
Normal alkane RI, non-polar column, temperature ramp
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | OV-101 | 748. | Zenkevich, Eliseenkov, et al., 2011 | 25. m/0.20 mm/0.25 μm, Nitrogen, 6. K/min; Tstart: 40. C; Tend: 220. C |
Capillary | BP-1 | 747. | Health Safety Executive, 2000 | 50. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C |
Normal alkane RI, non-polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Methyl Silicone | 748. | Zenkevich, 2001 | Program: not specified |
Capillary | Methyl Silicone | 752. | Zenkevich, 2001 | Program: not specified |
Capillary | Methyl Silicone | 748. | Zenkevich, 1998 | Program: not specified |
Capillary | SPB-1 | 752. | Flanagan, Streete, et al., 1997 | 60. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C |
Capillary | SPB-1 | 752. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C |
Capillary | SPB-1 | 727. | Strete, Ruprah, et al., 1992 | 60. m/0.53 mm/5.0 μm, Helium; Program: not specified |
Capillary | CP Sil 8 CB | 772. | Weller and Wolf, 1989 | 40. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C |
Capillary | OV-1 | 748. | Ramsey and Flanagan, 1982 | Program: not specified |
Capillary | SE-30 | 739. | Heydanek and McGorrin, 1981 | He; Column length: 50. m; Column diameter: 0.5 mm; Program: -10C (8min) => 12C/min => 26C => 3C/min => 170C (30min) |
Normal alkane RI, polar column, custom temperature program
Column type | Active phase | I | Reference | Comment |
---|---|---|---|---|
Capillary | Superox 0.6; Carbowax 20M | 1236. | 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. | 1236. | 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. | 1267. | Waggott and Davies, 1984 | Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified |
Capillary | Carbowax 20M | 1240. | Ramsey and Flanagan, 1982 | Program: not specified |
References
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Levanova, Bushneva, et al., 1979
Levanova, s.V.; Bushneva, I.I.; Rodova, R.M.; Rozhnov, A.M.; Treger, Yu.A.; Aprelkin, A.S.,
Thermodynamic stability of chloroethanes in dehydrochlorination reactions,
J. Appl. Chem. USSR, 1979, 52, 1439-1442. [all data]
Kirkbride, 1956
Kirkbride, F.W.,
The heats of chlorination of some hydrocarbons and their chloro-derivatives,
J. Appl. Chem., 1956, 6, 11-21. [all data]
Levanova, Treger, et al., 1975
Levanova, S.V.; Treger, Yu.A.; Velichko, S.M.; Rozhnov, A.M.; Khlestkov, A.I.; Pisarev, V.V.,
Liquid-phase hydrochlorination of symmetrical dichloroethylenes,
J. Appl. Chem. USSR, 1975, 48, 1628-1631, In original 1574. [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]
Lossing, 1972
Lossing, F.P.,
Free radicals by mass spectrometry. XLIV. Ionization potentials bond dissociation energies for chloro-and fluoromethyl radicals,
Bull. Soc. Chim. Belg., 1972, 81, 125. [all data]
Wang, Liu, et al., 2005
Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W.,
Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures,
Microchem. J., 2005, 81, 2, 184-190, https://doi.org/10.1016/j.microc.2005.02.003
. [all data]
Villalobos, 1995
Villalobos, R.,
A window diagram for key component analysis in on-line gas chromatography,
J. Hi. Res. Chromatogr., 1995, 18, 6, 343-347, https://doi.org/10.1002/jhrc.1240180604
. [all data]
Pacáková, Vojtechová, et al., 1988
Pacáková, V.; Vojtechová, H.; Coufal, P.,
Reaction gas chromatography: study of the photodecomposition of halogenated hydrocarbons,
Chromatographia, 1988, 25, 7, 621-626, https://doi.org/10.1007/BF02327659
. [all data]
Goebel, 1982
Goebel, K.-J.,
Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe,
J. Chromatogr., 1982, 235, 1, 119-127, https://doi.org/10.1016/S0021-9673(00)95793-5
. [all data]
Brown, Chapman, et al., 1968
Brown, I.; Chapman, I.L.; Nicholson, G.J.,
Gas chromatography of polar solutes in electron acceptor stationary phases,
Aust. J. Chem., 1968, 21, 5, 1125-1141, https://doi.org/10.1071/CH9681125
. [all data]
Annino and Villalobos, 1999
Annino, R.; Villalobos, R.,
A strategy for the simplification and solution of complex chromatographic analysis problems utilizing two-dimensional mapping of retention indexes followed by computer modeling of heart cuts from serially coupled columns containing different stationary phases,
J. Hi. Res. Chromatogr., 1999, 22, 10, 589-593. [all data]
White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S.,
Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane,
J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211
. [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]
Zilka and Matucha, 1978
Zilka, L.; Matucha, M.,
Gas chromatographic analysis of chlorinated ethanes,
J. Chromatogr., 1978, 148, 1, 229-235, https://doi.org/10.1016/S0021-9673(00)99342-7
. [all data]
Bianchi, Careri, et al., 2007
Bianchi, F.; Careri, M.; Mangia, A.; Musci, M.,
Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness,
J. Sep. Sci., 2007, 39, 4, 563-572, https://doi.org/10.1002/jssc.200600393
. [all data]
Zenkevich, Eliseenkov, et al., 2011
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N.; Ukolov, A.I.,
Identification of the products of nonregioselective organic reactions by chromatography - mass spectrometry: chloro derivatives of dialkyl ethers,
Rus. J. Anal. Chem., 2011, 66, 14, 1445-1454, https://doi.org/10.1134/S1061934811140218
. [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]
Zenkevich, 2001
Zenkevich, I.G.,
Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds,
Zh. Anal. Khim., 2001, 56, 9, 915-924. [all data]
Zenkevich, 1998
Zenkevich, I.G.,
Reciprocally Unambiguous Conformity Between GC Retention Indices and Boiling Points within Two- and Multidimensional Taxonomic Groups of Organic Compounds,
J. Hi. Res. Chromatogr., 1998, 21, 10, 565-568, https://doi.org/10.1002/(SICI)1521-4168(19981001)21:10<565::AID-JHRC565>3.0.CO;2-6
. [all data]
Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D.,
Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [all data]
Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J.,
Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning,
Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111
. [all data]
Weller and Wolf, 1989
Weller, J.-P.; Wolf, M.,
Massenspektroskopie und Headspace-GC,
Beitr. Gerichtl. Med., 1989, 47, 525-532. [all data]
Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J.,
Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse,
J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5
. [all data]
Heydanek and McGorrin, 1981
Heydanek, M.G.; McGorrin, R.J.,
Gas chromatography-mass spectroscopy investigations on the flavor chemistry of oat groats,
J. Agric. Food Chem., 1981, 29, 5, 950-954, https://doi.org/10.1021/jf00107a016
. [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]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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