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Search term: PBKONEOXTCPAFI-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 1,2,4-Trichlorobenzene | C6H3Cl3

1,2,4-Trichlorobenzene

  • Molecular FormulaC6H3Cl3
  • Average mass181.447 Da
  • Monoisotopic mass179.930038 Da
  • ChemSpider ID13862559

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1,2,4-Trichlorbenzol [German] [ACD/IUPAC Name]
1,2,4-Trichlorobenzene [ACD/IUPAC Name]
1,2,4-Trichlorobenzène [French] [ACD/IUPAC Name]
120-82-1 [RN]
Benzene, 1,2,4-trichloro- [ACD/Index Name]
[120-82-1]
1,2, 4-Trichlorobenzene
1,2,4-TCB
1,2,4-trichloro benzene
1,2,4-Trichlorobenzol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

132047_ALDRICH [DBID]
256412_ALDRICH [DBID]
296104_ALDRICH [DBID]
36627_RIEDEL [DBID]
36742_RIEDEL [DBID]
442217_SUPELCO [DBID]
48507_SUPELCO [DBID]
651540_ALDRICH [DBID]
AI3-07775 [DBID]
AI3-08095 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1220 (estimated with error: 72) NIST Spectra mainlib_107466, replib_229521, replib_114925
      1193 (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: 120821; 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: 120821; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 120821; 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
      1177 (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: 120821; 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: 120821; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 150 C; CAS no: 120821; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      1183 (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: 120821; 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
      1186 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 120821; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      1161 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 150 C; CAS no: 120821; Active phase: SE-30; Substrate: Chromaton N-AW-GMDS; Data type: Kovats RI; Authors: Vylegzhanina, G.F.; Keiser, L.S., Determination of the heats of solution of the insecticide gardona and its metabolites in the stationary phase and their Kovats retention indices, Zh. Anal. Khim., 31(1), 1976, 171-173, In original 195-198.) NIST Spectra nist ri
      1166 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 160 C; CAS no: 120821; Active phase: SE-30; Substrate: Chromaton N-AW-GMDS; Data type: Kovats RI; Authors: Vylegzhanina, G.F.; Keiser, L.S., Determination of the heats of solution of the insecticide gardona and its metabolites in the stationary phase and their Kovats retention indices, Zh. Anal. Khim., 31(1), 1976, 171-173, In original 195-198.) NIST Spectra nist ri
      1193.56 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 120 C; CAS no: 120821; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Harangi, J., Short communication. Retention index calculation without n-alkanes -- the virtual carbon number, J. Chromatogr. A, 993, 2003, 187-195.) NIST Spectra nist ri
      1193.67 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 120 C; CAS no: 120821; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Harangi, J., Short communication. Retention index calculation without n-alkanes -- the virtual carbon number, J. Chromatogr. A, 993, 2003, 187-195.) NIST Spectra nist ri
      1189.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 120821; 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
      1199.7 (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: 120821; 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
      1211.1 (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: 120821; 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
      1164.56 (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: 120821; 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
      1176.18 (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: 120821; 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
      1189.56 (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: 120821; 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
      1665.5 (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: 120821; 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
      1688.6 (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: 120821; 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
      1630 (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: 120821; 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: 120821; 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
      1653 (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: 120821; 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
      1698 (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: 120821; 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):

      199 (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: 120821; 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
      198.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 120821; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: 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., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1177 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 120821; 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
      1187.6 (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: 120821; 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
      1161.4 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C(4min)=>(7C/min)=>190C=>(10C/min)=>250C; CAS no: 120821; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Lee, J.-H.; Hwang, S.M.; Lee, D.W.; Heo, G.S., Determination of volatile organic compounds (VOCs) using tedlar bag/solid-phase microextraction/gas chromatography/mass spectrometry (SPME/GC/MS) in ambient and workplace air, Bull. Korean Chem. Soc., 23(3), 2002, 488-496.) NIST Spectra nist ri
      1148.7 (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: 120821; 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
      1175.5 (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: 120821; 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
      1174 (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: 120821; 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
      1158 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 120821; 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
      1145 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; CAS no: 120821; Active phase: OV-101; Data type: Normal alkane RI; Authors: Messadi, D.; Ali-Mokhnache, S., Calculation of retention indices and peak widths in temperature programmed gas-liquid chromatography, Chromatographia, 37(5/6), 1993, 264-270., 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: 120821; 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
      1142 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; CAS no: 120821; Active phase: OV-101; Data type: Normal alkane RI; Authors: Messadi, D.; Ali-Mokhnache, S., Calculation of retention indices and peak widths in temperature programmed gas-liquid chromatography, Chromatographia, 37(5/6), 1993, 264-270.) NIST Spectra nist ri
      1144 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; CAS no: 120821; Active phase: OV-101; Data type: Normal alkane RI; Authors: Messadi, D.; Ali-Mokhnache, S., Calculation of retention indices and peak widths in temperature programmed gas-liquid chromatography, Chromatographia, 37(5/6), 1993, 264-270.) NIST Spectra nist ri
      1149 (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: 120821; 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
      1147.1 (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: 120821; 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
      1155.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 120821; 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
      1198 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 120821; Active phase: C78, Branched paraffin; Data type: Normal alkane RI; Authors: Dallos, A.; Kresz, R.; Kovats, E., Solvation properties and limiting activity coefficients of halogenated hydrocarbons in C78H158 branched saturated alkane solvent, Fluid Phase Equilib., 210, 2003, 57-67., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 150 C; CAS no: 120821; Active phase: DC-400; Carrier gas: Helium; Substrate: Gas-Pak (60-80 mesh); Data type: Normal alkane RI; Authors: Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 40(527), 1968, 549-557.) NIST Spectra nist ri
      1203.2 (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: 10 K/min; Start T: 40 C; End T: 300 C; End time: 4 min; Start time: 5 min; CAS no: 120821; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 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
      1170 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 120821; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: 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., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
      1653.9 (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: 120821; 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):

      1141.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 120821; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      1158.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 120821; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1150 (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: 120821; 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
      1157 (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: 120821; 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
      1162 (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: 120821; 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
      1168 (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: 120821; 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
      1152 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 120821; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: 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., 15, 1992, 105-120.) NIST Spectra nist ri
      1160 (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: 120821; 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
      1192.67 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 180 C; Start time: 2.8 min; CAS no: 120821; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Harangi, J., Short communication. Retention index calculation without n-alkanes -- the virtual carbon number, J. Chromatogr. A, 993, 2003, 187-195.) NIST Spectra nist ri
      1193.06 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 180 C; Start time: 2.8 min; CAS no: 120821; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Harangi, J., Short communication. Retention index calculation without n-alkanes -- the virtual carbon number, J. Chromatogr. A, 993, 2003, 187-195.) NIST Spectra nist ri
      1196.72 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 180 C; Start time: 2.8 min; CAS no: 120821; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Harangi, J., Short communication. Retention index calculation without n-alkanes -- the virtual carbon number, J. Chromatogr. A, 993, 2003, 187-195.) NIST Spectra nist ri
      1196.78 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 180 C; Start time: 2.8 min; CAS no: 120821; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Harangi, J., Short communication. Retention index calculation without n-alkanes -- the virtual carbon number, J. Chromatogr. A, 993, 2003, 187-195.) NIST Spectra nist ri
      1172 (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: 120821; 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
      1160.14 (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: 120821; 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
      1166.23 (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: 120821; 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
      1171.69 (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: 120821; 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
      1643.59 (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: 120821; 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
      1658.54 (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: 120821; 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
      1659.76 (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: 120821; 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
      1671.43 (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: 120821; 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: 211.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±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: 3.82
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 541.91
ACD/KOC (pH 5.5): 3151.71
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 541.91
ACD/KOC (pH 7.4): 3151.71
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) =  4.02
       Exper. Ref:  Hansch,C et al. (1995)

 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):  0.183  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  17 deg C
    BP  (exp database):  213.5 deg C
    VP  (exp database):  4.60E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.99
       log Kow used: 4.02 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  49 mg/L (25 deg C)
        Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.128 mg/L
    Wat Sol (Exper. database match) =  49.00
       Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (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: 1.42E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.186E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (exp database)
  Log Kaw used:  -1.236  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.256
      Log Koa (experimental database):  4.950

 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):  61.3 Pa (0.46 mm Hg)
  Log Koa (Exp database): 4.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E-008 
       Octanol/air (Koa) model:  2.19E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-006 
       Mackay model           :  3.91E-006 
       Octanol/air (Koa) model:  1.75E-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): 2.84E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 2.395 (BCF = 248.5)
       log Kow used: 4.02 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00142 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1.93  hours
    Half-Life from Model Lake :        134  hours   (5.583 days)

 Removal In Wastewater Treatment:
    Total removal:              53.07  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    26.43  percent
    Total to Air:               26.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.98            467          1000       
   Water     7.27            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  2.29            1.3e+004     0          
     Persistence Time: 1.29e+003 hr




                    

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