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ChemSpider 2D Image | 1,2,3-Trichlorobenzene | C6H3Cl3

1,2,3-Trichlorobenzene

  • Molecular FormulaC6H3Cl3
  • Average mass181.447 Da
  • Monoisotopic mass179.930038 Da
  • ChemSpider ID13864445

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1,2,3-Trichlorobenzene [ACD/IUPAC Name]
1,2,3-Trichlorbenzol [German] [ACD/IUPAC Name]
1,2,3-Trichlorobenzène [French] [ACD/IUPAC Name]
234-413-4 [EINECS]
87-61-6 [RN]
Benzene, 1,2,3-trichloro- [ACD/Index Name]
trichlorobenzene [Wiki]
vic-trichlorobenzene
*Chlorobenzens
012002-48-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36742_RIEDEL [DBID]
442217_SUPELCO [DBID]
AI3-08095 [DBID]
AI3-15516 [DBID]
BRN 0956882 [DBID]
c0687 [DBID]
C14408 [DBID]
CCRIS 5944 [DBID]
CHEBI:35289 [DBID]
HSDB 1502 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-51/53 Alfa Aesar B22154
      36-57 Alfa Aesar B22154
      9 Alfa Aesar B22154
      H302-H411 Alfa Aesar B22154
      Harmful/Irritant/Light Sensitive SynQuest 1600-5-14
      IRRITANT Matrix Scientific 099157
      P273-P264-P270-P301+P312-P330-P501a Alfa Aesar B22154
      Warning Alfa Aesar B22154
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B22154
  • Gas Chromatography
    • Retention Index (Kovats):

      1220 (estimated with error: 72) NIST Spectra mainlib_107764, replib_227764, replib_290712, replib_27788
      1224.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 87616; Active phase: SE-30; Data type: Kovats RI; Authors: Santiuste, J.M.; Harangi, J.; Takacs, J.M., Mosaic increments for predicting the gas chromatographic retention data of the chlorobenzenes, J. Chromatogr. A, 1002, 2003, 155-168.) NIST Spectra nist ri
      1211 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 87616; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonene, I.O.O., Retention increments of isomeric chlorobenzenes, J. Chromatogr., 265, 1983, 323-327., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 87616; Active phase: SE-30; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382.) NIST Spectra nist ri
      1228 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 87616; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonene, I.O.O., Retention increments of isomeric chlorobenzenes, J. Chromatogr., 265, 1983, 323-327., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 87616; Active phase: SE-30; Data type: Kovats RI; Authors: 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., 472, 1989, 1-92.) NIST Spectra nist ri
      1217 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 87616; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonene, I.O.O., Retention increments of isomeric chlorobenzenes, J. Chromatogr., 265, 1983, 323-327.) NIST Spectra nist ri
      1189 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 100 C; CAS no: 87616; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: West, S.D.; Hall, R.C., Substituent contributions to the Kovats retention indices of benzene derivatives, J. Chromatogr. Sci., 13, 1975, 5-11.) NIST Spectra nist ri
      1228.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 120 C; CAS no: 87616; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Santiuste J.M.; Takacs J.M., Relationships between retention data of benzene and chlorobenzenes with their physico-chemical properties and topological indices, Chromatographia, 58, 2003, 87-96., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 87616; Active phase: HP-5; Data type: Kovats RI; Authors: Santiuste, J.M.; Harangi, J.; Takacs, J.M., Mosaic increments for predicting the gas chromatographic retention data of the chlorobenzenes, J. Chromatogr. A, 1002, 2003, 155-168.) NIST Spectra nist ri
      1207.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 140 C; CAS no: 87616; Active phase: HP-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Santiuste J.M.; Takacs J.M., Relationships between retention data of benzene and chlorobenzenes with their physico-chemical properties and topological indices, Chromatographia, 58, 2003, 87-96.) NIST Spectra nist ri
      1196.19 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 87616; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 86, 1996, 63-75.) NIST Spectra nist ri
      1209.31 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 87616; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 86, 1996, 63-75.) NIST Spectra nist ri
      1224.28 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 87616; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Kovats RI; Authors: Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 86, 1996, 63-75.) NIST Spectra nist ri
      1743.2 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 120 C; CAS no: 87616; Active phase: ZB-Wax; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Perez-Parajon, J.M.; Santiuste, J.M.; Takacs, 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, 1048, 2004, 223-232.) NIST Spectra nist ri
      1768.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 140 C; CAS no: 87616; Active phase: ZB-Wax; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Perez-Parajon, J.M.; Santiuste, J.M.; Takacs, 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, 1048, 2004, 223-232.) NIST Spectra nist ri
      1705 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 22 m; Column type: Capillary; Start T: 140 C; CAS no: 87616; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonene, I.O.O., Retention increments of isomeric chlorobenzenes, J. Chromatogr., 265, 1983, 323-327., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 22 m; Column type: Capillary; Start T: 160 C; CAS no: 87616; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 468, 1989, 373-382.) NIST Spectra nist ri
      1735 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 22 m; Column type: Capillary; Start T: 160 C; CAS no: 87616; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonene, I.O.O., Retention increments of isomeric chlorobenzenes, J. Chromatogr., 265, 1983, 323-327.) NIST Spectra nist ri
      1775 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 22 m; Column type: Capillary; Start T: 180 C; CAS no: 87616; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonene, I.O.O., Retention increments of isomeric chlorobenzenes, J. Chromatogr., 265, 1983, 323-327.) NIST Spectra nist ri
    • Retention Index (Lee):

      207 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 87616; Active phase: HP5-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: 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., 7, 2005, 500-508.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1211 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 87616; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Yu, H.; Zazhi, J., Relationship between chromatogram retention index and toxicity of chlorinated phenols and chlorinated benzenes to Guppy, J. Enviropn. Health (Chinese), 22(6), 2005, 441-444.) NIST Spectra nist ri
      1225.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 87616; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1194.2 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35C(4min) =>4C/min =>130C =>25C/min =>200C(5min); CAS no: 87616; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Miermans, C.J.H.; van der Velde, L.E.; Frintrop, P.C.M., Analysis of volatile organic compounds, using the purge and trap injector coupled to a gas chromatograph/ion-trap mass spectrometer: Review of the results in Dutch surface water of the Rhine, Meuse, Northern Delta Area and Westerscheldt, over the period 1992-1997, Chemosphere, 40, 2000, 39-48.) NIST Spectra nist ri
      1211.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 87616; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1197 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 55 m; Column type: Capillary; Description: 40C(3min) => 20C/min =>80C =>2C/min=>240C(45min); CAS no: 87616; Active phase: CP Sil 2; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fuhrer, U.; Deissler, A.; Schreitmuller, J.; Ballschmiter, K., Analysis of Halogenated Methoxybenzenes and Hexachlorobenzene (HCB) in the Picogram m-3 Range in Marine Air, Chromatographia, 45, 1997, 414-427.) NIST Spectra nist ri
      1194 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 87616; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: 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.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1176 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 87616; Active phase: SPB-1; Data type: Normal alkane RI; Authors: Vezzani, S.; Moretti, P.; Castello, G., Fast and Accurate Method for the Automatic Prediction of Programmed-Temperature Retention Times, J. Chromatogr. A, 677, 1994, 331-343.) NIST Spectra nist ri
      1182 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 87616; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1179.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 87616; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1195.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 87616; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1204 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 3 min; CAS no: 87616; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: 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, 1025, 2004, 227-236.) NIST Spectra nist ri
      1191 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 30 0C/min -> 200 0C ^ 8 0C/min -> 280 0C (10 min); CAS no: 87616; Active phase: PTE-5; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Nakano, T.; Fujimori, K.; Takaishi, Y.; Okuno, T., GC/MS-SIM analysis of polychlorobenzenes, polychlorophenols and polychloronaphthalenes, Report of the Environmental Science Institute of Hyogo Prefecture, 24, 1992, 30-37.) NIST Spectra nist ri
      1206 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C (2 min) ^ 30 0C/min -> 200 0C ^ 8 0C/min -> 280 0C (10 min); CAS no: 87616; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Nakano, T.; Fujimori, K.; Takaishi, Y.; Okuno, T., GC/MS-SIM analysis of polychlorobenzenes, polychlorophenols and polychloronaphthalenes, Report of the Environmental Science Institute of Hyogo Prefecture, 24, 1992, 30-37.) NIST Spectra nist ri
      1202.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 80 0C (2 min) ^ 20 0C/min -> 220 0C 91 min) ^ 5 0C/min -> 280 0C (6 min); CAS no: 87616; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: LeBel, G.L.; Williams, D.T., Determination of halogenated contaminants in human adipose tissue, J. Ass. Offic. Anal. Chem, 69(3), 1986, 451-458.) NIST Spectra nist ri
      1748.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 87616; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      1183 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; Start time: 0 min; CAS no: 87616; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1190 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; Start time: 0 min; CAS no: 87616; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1199 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; Start time: 0 min; CAS no: 87616; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1204 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; Start time: 0 min; CAS no: 87616; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1214 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 87616; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1207 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 87616; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      1194.94 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; CAS no: 87616; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 86, 1996, 63-75.) NIST Spectra nist ri
      1201.02 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; CAS no: 87616; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 86, 1996, 63-75.) NIST Spectra nist ri
      1206.69 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; CAS no: 87616; Active phase: DB-5; Carrier gas: N2; Phase thickness: 1.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 86, 1996, 63-75.) NIST Spectra nist ri
      1726.64 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; CAS no: 87616; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1742.31 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; CAS no: 87616; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1744.44 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; CAS no: 87616; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri
      1757.28 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 87616; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 221.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 126.7±0.0 °C
Index of Refraction: 1.567
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 581.88
ACD/KOC (pH 5.5): 3316.42
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 581.88
ACD/KOC (pH 7.4): 3316.42
Polar Surface Area: 0 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 125.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.93
    Log Kow (Exper. database match) =  4.05
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0718  (Modified Grain method)
    MP  (exp database):  53.5 deg C
    BP  (exp database):  218.5 deg C
    VP  (exp database):  2.10E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.402 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.84
       log Kow used: 4.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  18 mg/L (25 deg C)
        Exper. Ref:  CHIOU,CT ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.128 mg/L
    Wat Sol (Exper. database match) =  18.00
       Exper. Ref:  CHIOU,CT ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-003  atm-m3/mole
   Group Method:   3.30E-003  atm-m3/mole
   Exper Database: 1.25E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.099E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (exp database)
  Log Kaw used:  -1.292  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.342
      Log Koa (experimental database):  5.190

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1139
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1784  (months      )
   Biowin4 (Primary Survey Model) :   3.0899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2155
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6570
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  53.6 Pa (0.402 mm Hg)
  Log Koa (Exp database): 5.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-008 
       Octanol/air (Koa) model:  3.8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-006 
       Mackay model           :  4.48E-006 
       Octanol/air (Koa) model:  3.04E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2817 E-12 cm3/molecule-sec
      Half-Life =    37.967 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  732.5
      Log Koc:  2.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.419 (BCF = 262.1)
       log Kow used: 4.05 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00125 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.005  hours
    Half-Life from Model Lake :      134.8  hours   (5.618 days)

 Removal In Wastewater Treatment:
    Total removal:              52.13  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    28.03  percent
    Total to Air:               23.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.03            911          1000       
   Water     7.11            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  2.41            1.3e+004     0          
     Persistence Time: 1.34e+003 hr




                    

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