ChemSpider 2D Image | 1,4-Dioxane | C4H8O2

1,4-Dioxane

  • Molecular FormulaC4H8O2
  • Average mass88.105 Da
  • Monoisotopic mass88.052429 Da
  • ChemSpider ID29015

More details:



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1,4-Dioxane [ACD/Index Name] [ACD/IUPAC Name]
1,4-Dioxan [German] [ACD/IUPAC Name]
1,4-Dioxane [French] [ACD/Index Name] [ACD/IUPAC Name]
1,4-Dioxanne [French]
123-91-1 [RN]
241-628-7 [EINECS]
Diossano-1,4 [Italian]
Dioxan-1,4 [German]
dioxane [Wiki]
Dioxane, 1,4-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

154822_ALDRICH [DBID]
296309_ALDRICH [DBID]
33147_RIEDEL [DBID]
34857_SIAL [DBID]
34944_RIEDEL [DBID]
360481_SIAL [DBID]
42502_FLUKA [DBID]
42510_FLUKA [DBID]
42512_FLUKA [DBID]
442251_SUPELCO [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid or solid (below 53F) with a mild, ether-like odor. NIOSH JG8225000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with oxidizing agents, oxygen, halogens, reducing agents, moisture. Highly flammable - notewide explosive range. May formexplosive peroxides in storage (rate of formation increa sed byheating, evaporation or exposure to light). Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 7120 mg/kg., IPR-MUS LD50 790 mg/kg., ORL-CAT LD50 2000 mg kg-1, ORL-RBT LD50 2000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-19-36/37-40-66 Alfa Aesar 22913, 39118, 43167, 43821, A14188
      2-9-16-36/37-46 Alfa Aesar 22913, A14188
      3 Alfa Aesar 22913, 39118, 43167, 43821, A14188
      9-16-36/37-46 Alfa Aesar 22913, 39118, 43167, 43821, A14188
      Danger Alfa Aesar 22913, 39118, 43167, 43821, A14188
      DANGER: FLAMMABLE, causes CNS effects, irritates skin & eyes Alfa Aesar 22913, 39118, 43167, 43821, A14188
      F,Xn Abblis Chemicals AB1004059
      H225-H351-H319-H335-EUH019-EUH066 Alfa Aesar 22913, 39118, 43167, 43821, A14188
      Highly Flammable/Irritant/Carcinogenic SynQuest 2H08-1-14
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 22913, 39118, 43167, 43821, A14188
      Safety glasses, gloves, good ventilation. Treat as a potential carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH JG8225000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH JG8225000
    • Symptoms:

      Irritation eyes, skin, nose, throat; drowsiness, headache; nausea, vomiting; liver damage; kidney failure; [potential occupational carcinogen] NIOSH JG8225000
    • Target Organs:

      Eyes, skin, respiratory system, liver, kidneys Cancer Site [in animals: lung, liver & nasal cavity tumors] NIOSH JG8225000
    • Incompatibility:

      Strong oxidizers, decaborane, triethynyl aluminum NIOSH JG8225000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench NIOSH JG8225000
    • Exposure Limits:

      NIOSH REL : Ca C 1 ppm (3.6 mg/m 3 ) [30-minute] See Appendix A OSHA PEL ?: TWA 100 ppm (360 mg/m 3 ) [skin] NIOSH JG8225000
  • Gas Chromatography
    • Retention Index (Kovats):

      690 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 0.25 m; Column type: Packed; Start T: 120 C; CAS no: 123911; Active phase: SE-30; Carrier gas: He; Substrate: Gas Chrom Q (100-120 mesh); Data type: Kovats RI; Authors: Kowalski, W.J., Free radical crosslinking of the gas chromatographic stationary phase containing europium chelates, Chromatographia, 34(5-8), 1992, 266-268., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 123911; Active phase: CBP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003.) NIST Spectra nist ri
      731.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 150 C; CAS no: 123911; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Maeck, M.; Touabet, A.; Badjah Hadj Ahmed, A.Y.; Meklati, B.Y., A numerical interpolation of Kovats indices without dead time correction, Chromatographia, 27(5/6), 1989, 205-208.) NIST Spectra nist ri
      718 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 120 C; CAS no: 123911; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W AW DMCS (80-100 mesh); Data type: Kovats RI; Authors: Fernandez-Sanchez, E.; Fernandez-Torres, A.; Garcia-Dominguez, J.A.; Garcia-Munoz, J.; Menendez, V.; Molera, M.J.; Santiuste, J.M.; Pertierra-Rimada, E., Mixed stationary phases in gas-liquid chromatography. Partition coefficients and retention indices in OV-101-OV-25, OV-101-Carbowax 20M and OV-225-SP-2340 mixtures, J. Chromatogr., 410, 1987, 13-29.) NIST Spectra nist ri
      705 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 123911; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      721 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 123911; 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
      697 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 4 m; Column type: Packed; Start T: 100 C; CAS no: 123911; Active phase: DC-200; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra mainlib_118696, replib_690, replib_149650, replib_228002, nist ri
      670.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 123911; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242.) NIST Spectra nist ri
      648 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 200 C; CAS no: 123911; Active phase: Porapack Q; Carrier gas: H2; Data type: Kovats RI; Authors: Gawdzik, B.; Matynia, T., Characterization of methacrylic ester of p,p'-dihydroxydiphenylpropane diglicydyl ether - divinylbenzene porous copolymers for GC, Chromatographia, 38(9/10), 1994, 643-648., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 123911; Active phase: Porapack Q; Carrier gas: N2; Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
      669.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 123911; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      671 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 123911; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri
      643 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.5 m; Column type: Packed; Start T: 80 C; CAS no: 123911; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Kersten, B.R.; Poole, C.F., Influence of concurrent retention mechanisms on the determination of stationary phase selectivity in gas chromatography, J. Chromatogr., 399, 1987, 1-31.) NIST Spectra nist ri
      687 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 100 C; CAS no: 123911; Active phase: Apiezon L; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 123911; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      702 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 123911; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      660.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 70 C; CAS no: 123911; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      675 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 123911; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      680 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 100 C; CAS no: 123911; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
      651 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 100 C; CAS no: 123911; Active phase: Squalane; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri
      1065 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3.5 m; Column type: Packed; Start T: 80 C; CAS no: 123911; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Kersten, B.R.; Poole, C.F., Influence of concurrent retention mechanisms on the determination of stationary phase selectivity in gas chromatography, J. Chromatogr., 399, 1987, 1-31., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 123911; Active phase: CBP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003.) NIST Spectra nist ri
      1066 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 10 m; Column type: Capillary; CAS no: 123911; Active phase: PEG-20M; Carrier gas: He; Data type: Kovats RI; Authors: Slizhov, Yu.G.; Gavrilenko, M.A., Effect of thermal treatment of poly(ethylene glycol) modified with europium acetylacetonate on its chromatographic properties, Russ. J. Phys. Chem. (Engl. Transl.), 75(6), 2001, 1012-1013, In original 1120-1121.) NIST Spectra nist ri
      1093 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 75 C; CAS no: 123911; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Kieselgur (60-100 mesh); Data type: Kovats RI; Authors: Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 235, 1982, 119-127.) NIST Spectra nist ri
      1097 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 123911; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1100 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 123911; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1081 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 123911; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      696 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 123911; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 123911; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      698 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 123911; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      690 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 123911; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 75 C; CAS no: 123911; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 123911; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      692 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 90 C; CAS no: 123911; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      694 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 123911; Active phase: Apieson L; Carrier gas: not specified; Substrate: not specified; Data type: Normal alkane RI; Authors: Kurdina, Z.G.; Markovich, V.E.; Sakharov, V.M., Gas chromatography of cyclic O-containing compounds, in Gas chromatography, Issue # 10, NIITEKhim, Moscow, 1969, 128-133., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 105 C; CAS no: 123911; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      693 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 123911; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      699 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 123911; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      697 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 123911; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      686 (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: 123911; 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
      680 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 123911; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003.) NIST Spectra nist ri
      687.3 (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: 123911; 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
      702 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 123911; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Korolenko, L.I.; Khralenkova, N.B., Desorption with solvent vapor as a method of sample preparation in the sorption preconcentration of organic-compounds from the air of a working area and from industrial-waste gases, J. Appl. Chem. USSR (Engl. Transl.), 50(10), 1995, 937-944.) NIST Spectra nist ri
      687 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 123911; Active phase: OV-1; Data type: Normal alkane RI; Authors: 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., 240, 1982, 423-444.) NIST Spectra nist ri
      705 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Heat rate: 16 K/min; Start T: 80 C; End T: 250 C; CAS no: 123911; Active phase: HP-5; Carrier gas: H2; Data type: Normal alkane RI; Authors: Spadone, J.-C.; Takeoka, G.; Liardon, R., Analytical Investigation of Rio Off-Flavor in Green Coffee, J. Agric. Food Chem., 38(1), 1990, 226-233.) NIST Spectra nist ri
      706 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Description: 30 0C (1 min) ^ 15 0C/min -> 45 0C ^ 3 0C/min -> 120 0C; CAS no: 123911; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weller, J.-P.; Wolf, M., Massenspektroskopie und Headspace-GC, Beitr. Gerichtl. Med., 47, 1989, 525-532.) NIST Spectra nist ri
      1081.8 (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: 123911; 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
      1083 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 260 C; CAS no: 123911; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Shimadzu Corporation, Analysis of pharmaceutical residual solvent (observation of separation), 2003.) NIST Spectra nist ri
      1085 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 60 C; CAS no: 123911; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003.) NIST Spectra nist ri
      1084 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 123911; Active phase: Polyethylene Glycol; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Korolenko, L.I.; Khralenkova, N.B., Desorption with solvent vapor as a method of sample preparation in the sorption preconcentration of organic-compounds from the air of a working area and from industrial-waste gases, J. Appl. Chem. USSR (Engl. Transl.), 50(10), 1995, 937-944.) NIST Spectra nist ri
      1065 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 123911; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: 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., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      1059 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 123911; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 102.9±8.0 °C at 760 mmHg
Vapour Pressure: 38.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±0.0 kJ/mol
Flash Point: 12.2±0.0 °C
Index of Refraction: 1.404
Molar Refractivity: 21.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.57
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.57
Polar Surface Area: 18 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 88.5±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) =  -0.32
    Log Kow (Exper. database match) =  -0.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  40.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  11.8 deg C
    BP  (exp database):  101.5 deg C
    VP  (exp database):  3.81E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.139e+005
       log Kow used: -0.27 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA 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 :   5.91E-006  atm-m3/mole
   Group Method:   1.12E-007  atm-m3/mole
   Exper Database: 4.80E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.27  (exp database)
  Log Kaw used:  -3.707  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.437
      Log Koa (experimental database):  3.180

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0109
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5319
   Biowin6 (MITI Non-Linear Model):   0.6713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1585
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.08E+003 Pa (38.1 mm Hg)
  Log Koa (Exp database): 3.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E-010 
       Octanol/air (Koa) model:  3.72E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-008 
       Mackay model           :  4.72E-008 
       Octanol/air (Koa) model:  2.97E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0312 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.43E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.27 (expkow database)

 Volatilization from Water:
    Henry LC:  4.8E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      115.5  hours   (4.811 days)
    Half-Life from Model Lake :       1338  hours   (55.76 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.77            23.6         1000       
   Water     47.3            360          1000       
   Soil      49.8            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 338 hr




                    

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