ChemSpider 2D Image | n-Dibutyl sulfide | C8H18S

n-Dibutyl sulfide

  • Molecular FormulaC8H18S
  • Average mass146.294 Da
  • Monoisotopic mass146.112915 Da
  • ChemSpider ID10536

More details:



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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

n-Dibutyl sulfide
1-(Butylsulfanyl)butan [German] [ACD/IUPAC Name]
1-(Butylsulfanyl)butane [ACD/IUPAC Name]
1-(Butylsulfanyl)butane [French] [ACD/IUPAC Name]
1,1'-sulfanediyldibutane
1,1'-Thiobisbutane
208-870-5 [EINECS]
2215
3E3H471GA3
544-40-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ER6417000 [DBID]
NSC 8460 [DBID]
34840_FLUKA [DBID]
AI3-18788 [DBID]
B101796_ALDRICH [DBID]
BRN 1732829 [DBID]
FEMA 2215 [DBID]
FEMA No. 2215 [DBID]
NSC8460 [DBID]
W221503_ALDRICH [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a very unpleasant smell OU Chemical Safety Data (No longer updated) More details
      colourless to pale yellow liquid with repulsive odour Food and Agriculture Organization of the United Nations Dibutyl sulfide
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2200 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      23-26-37-60 Alfa Aesar L07599
      36/37/38 Alfa Aesar L07599
      9 Alfa Aesar L07599
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L07599
      GHS07 Biosynth Q-100614
      H315; H319; H335 Biosynth Q-100614
      H315-H319-H335 Alfa Aesar L07599
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100614
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L07599
      R10,R36/37/38 SynQuest 5166-1-04
      S23,S24/25,S26,S36/37/39,S45 SynQuest 5166-1-04
      Safety glasses, gloves, good ventilation. Do notuse in the open laboratory. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L07599
      Warning Biosynth Q-100614
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L07599
  • Gas Chromatography
    • Retention Index (Kovats):

      1067 (estimated with error: 46) NIST Spectra mainlib_4299, replib_69744, replib_233892
      1059 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 80 C; CAS no: 544401; Active phase: SE-30; Carrier gas: N2; Substrate: Chromaton N-AWHMDS; Data type: Kovats RI; Authors: Zotov, L.N.; Golovkin, G.V.; Golovnya, R.V., GC Behaviour of Symmetrical n-Dialkyl Sulphides under Isothermal and Temperature Programming Conditions, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 6-10.) NIST Spectra nist ri
      1107 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 190 C; CAS no: 544401; Active phase: SE-30; Carrier gas: N2; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Golovkin, G.V.; Smol'chenko, A.I.; Zotov, L.N.; Sazonov, S.E., Systems of gas-chromatographic retention indices for identifying pesticides by means of selective detectors, Zh. Anal. Khim., 35(5), 1980, 651-655, In original 964-968.) NIST Spectra nist ri
      1077 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 110 C; CAS no: 544401; Active phase: SE-30; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 544401; Active phase: E-301; Data type: Kovats RI; Authors: Kudryavtseva, N.A.; Fatalieva, A.A.; Lulova, N.I.; Vinogradova, I.E., Methods of assessing fuel and oil quality. Use of gas chromatography to identify components of decomposition products from "Sul'fol" antiscuff additive, Chem. Technol. Fuels Oils (Engl. Transl.), 8(10), 1972, 786-790, In original 47-51.) NIST Spectra nist ri
      1081 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 544401; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 544401; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Misharina, T.A., Gas chromatographic characteristics of sulfur compounds. 2. Normal sulfides, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 10, 1976, 2266-2270., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 120 C; CAS no: 544401; Active phase: DC-200; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen'ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 130 C; CAS no: 544401; Active phase: SE-30; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen'ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra nist ri
      1078.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 544401; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      1081.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 544401; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      1084.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 544401; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      1088.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 544401; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      1082 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 544401; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 7, 1974, 1519-1521, In original 1599-1601., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 110 C; CAS no: 544401; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75.) NIST Spectra nist ri
      1064 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.01 in; Column length: 50 m; Column type: Capillary; Start T: 86 C; CAS no: 544401; Active phase: Squalane; Carrier gas: N2; Substrate: Celite 545; Data type: Kovats RI; Authors: Agrawal, B.B.; Tesarik, K.; Janak, J., Gas chromatographic characterization of sulphur compounds in the 93-162 gasoline cut from Romashkino crude oil using Kovats retention indices, J. Chromatogr., 65, 1972, 207-215., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 86 C; CAS no: 544401; Active phase: Squalane; Data type: Kovats RI; Authors: Agr, X.X.; Tesaric, K.; Janak, J., Will be entered later, J. Chromatogr., 95, 1973, 207-215.) NIST Spectra nist ri
      1070 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.01 in; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 544401; Active phase: Squalane; Carrier gas: N2; Substrate: Celite 545; Data type: Kovats RI; Authors: Agrawal, B.B.; Tesarik, K.; Janak, J., Gas chromatographic characterization of sulphur compounds in the 93-162 gasoline cut from Romashkino crude oil using Kovats retention indices, J. Chromatogr., 65, 1972, 207-215., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 544401; Active phase: Squalane; Data type: Kovats RI; Authors: Agr, X.X.; Tesaric, K.; Janak, J., Will be entered later, J. Chromatogr., 95, 1973, 207-215.) NIST Spectra nist ri
      1084 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.01 in; Column length: 100 m; Column type: Capillary; Start T: 120 C; CAS no: 544401; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Agrawal, B.B.; Tesarik, K.; Janak, J., Gas chromatographic characterization of sulphur compounds in the 93-162 gasoline cut from Romashkino crude oil using Kovats retention indices, J. Chromatogr., 65, 1972, 207-215., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 544401; Active phase: Apiezon L; Data type: Kovats RI; Authors: Agr, X.X.; Tesaric, K.; Janak, J., Will be entered later, J. Chromatogr., 95, 1973, 207-215.) NIST Spectra nist ri
      1086 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 544401; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75.) NIST Spectra nist ri
      1092 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 544401; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75.) NIST Spectra nist ri
      1060 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 544401; Active phase: Squalane; Carrier gas: He; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 100 C; CAS no: 544401; Active phase: Squalane; Carrier gas: Mixture; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 4 m; Column type: Packed; Start T: 65 C; CAS no: 544401; Active phase: Squalane; Carrier gas: N2; Substrate: Sterchamol; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 100 C; CAS no: 544401; Active phase: Squalane; Carrier gas: H2/N2=3/1; Substrate: Celite; Data type: Kovats RI; Authors: Evans, M.B.; Smith, J.F., Gas chromatography in qualitative analysis. IV. An investigation of the changes in relative rentention data accompanying the oxidation of apolar stationary phases, J. Chromatogr., 28, 1967, 277-284.) NIST Spectra nist ri
      1050 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 0.9 m; Column type: Packed; Start T: 65 C; CAS no: 544401; Active phase: Squalane; Carrier gas: H2; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      1053 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 0.9 m; Column type: Packed; Start T: 78 C; CAS no: 544401; Active phase: Squalane; Carrier gas: H2; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 65 C; CAS no: 544401; Active phase: Squalane; Carrier gas: Ar; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      1055 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 65 C; CAS no: 544401; Active phase: Squalane; Carrier gas: He; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 65 C; CAS no: 544401; Active phase: Squalane; Carrier gas: Mixture; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      1056 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 0.9 m; Column type: Packed; Start T: 100 C; CAS no: 544401; Active phase: Squalane; Carrier gas: H2; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 65 C; CAS no: 544401; Active phase: Squalane; Carrier gas: Ar; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 78 C; CAS no: 544401; Active phase: Squalane; Carrier gas: Ar; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 65 C; CAS no: 544401; Active phase: Squalane; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      1057 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 78 C; CAS no: 544401; Active phase: Squalane; Carrier gas: He; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 78 C; CAS no: 544401; Active phase: Squalane; Carrier gas: Ar; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 78 C; CAS no: 544401; Active phase: Squalane; Carrier gas: Mixture; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      1058 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 100 C; CAS no: 544401; Active phase: Squalane; Carrier gas: Ar; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 78 C; CAS no: 544401; Active phase: Squalane; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      1061 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 544401; Active phase: Squalane; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      1062 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 100 C; CAS no: 544401; Active phase: Squalane; Carrier gas: Ar; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 4 m; Column type: Packed; Start T: 78 C; CAS no: 544401; Active phase: Squalane; Carrier gas: N2; Substrate: Sterchamol; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      1066 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 4 m; Column type: Packed; Start T: 100 C; CAS no: 544401; Active phase: Squalane; Carrier gas: N2; Substrate: Sterchamol; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      1072 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 0.9 m; Column type: Packed; Start T: 65 C; CAS no: 544401; Active phase: Squalane; Carrier gas: N2; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      1075 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 0.9 m; Column type: Packed; Start T: 78 C; CAS no: 544401; Active phase: Squalane; Carrier gas: N2; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      1079 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 0.9 m; Column type: Packed; Start T: 100 C; CAS no: 544401; Active phase: Squalane; Carrier gas: N2; Substrate: Celite; Data type: Kovats RI; Authors: Adlard, E.R.; Evans, M.B.; Butlin, A.G.; Evans, R.S.; Hill, R.; Huber, J.F.K.; Littlewood, A.B.; McCambley, W.G.; Smith, J.F.; Swanton, W.T.; Swoboda, P.A.T., Recommendations of the data sub-committee for the publication of retention data, J. Gas Chromatogr., , 1965, 298-302.) NIST Spectra nist ri
      1270.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 93 C; CAS no: 544401; Active phase: PEG-20M; Data type: Kovats RI; Authors: Morishita, F.; Murakita, H.; Kojima, T., Prediction of retention indices of thiols and sulfides under different conditions of capillary gas chromatography, Bunseki Kagaku, 34, 1985, 800-802.) NIST Spectra nist ri
      1256.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 544401; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Morishita, F.; Murakita, H.; Takemura, Y.; Kojima, T., Prediction of molecular structures of thiols and sulphides by retention indices, J. Chromatogr., 239, 1982, 483-492.) NIST Spectra nist ri
      1286 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 110 C; CAS no: 544401; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
      1289 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 544401; Active phase: Polyethylene Glycol; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Misharina, T.A., Gas chromatographic characteristics of sulfur compounds. 2. Normal sulfides, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 10, 1976, 2266-2270.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1073 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 544401; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 544401; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1082 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 40 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; CAS no: 544401; Active phase: SP 2100; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Labropoulos, A.E.; Palmer, J.K.; Tao, P., Flavor evaluation and characterization of yogurt as affected by ultra-high temperature and vat processes, J. Dairy Sci., 65, 1982, 191-196.) NIST Spectra nist ri
      1270 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 544401; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 544401; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1254 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.50 mm; Column length: 31 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; CAS no: 544401; Active phase: Carbowax 20M; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Labropoulos, A.E.; Palmer, J.K.; Tao, P., Flavor evaluation and characterization of yogurt as affected by ultra-high temperature and vat processes, J. Dairy Sci., 65, 1982, 191-196.) NIST Spectra nist ri
    • Retention Index (Linear):

      1057 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 3.9 K/min; Start T: 80 C; End T: 250 C; CAS no: 544401; Active phase: SE-30; Carrier gas: N2; Substrate: Chromaton N-AWHMDS; Data type: Linear RI; Authors: Zotov, L.N.; Golovkin, G.V.; Golovnya, R.V., GC Behaviour of Symmetrical n-Dialkyl Sulphides under Isothermal and Temperature Programming Conditions, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 6-10.) NIST Spectra nist ri
      1262 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 544401; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 188.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 76.7±0.0 °C
Index of Refraction: 1.452
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 731.74
ACD/KOC (pH 5.5): 3907.57
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 731.74
ACD/KOC (pH 7.4): 3907.57
Polar Surface Area: 25 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 174.6±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  182.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.757  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -79.7 deg C
    BP  (exp database):  185 deg C
    VP  (exp database):  1.20E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  39.35
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-003  atm-m3/mole
   Group Method:   8.29E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.703E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -0.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8948
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4726  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1748  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5742
   Biowin6 (MITI Non-Linear Model):   0.7147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1974
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7608
     BioHC Half-Life (days)     :   5.7651

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  160 Pa (1.2 mm Hg)
  Log Koa (Koawin est  ): 4.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-008 
       Octanol/air (Koa) model:  1.04E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.77E-007 
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  8.28E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0799 E-12 cm3/molecule-sec
      Half-Life =     0.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.6
      Log Koc:  2.971 

 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 = 2.277 (BCF = 189.1)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.00829 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.32  hours
    Half-Life from Model Lake :      115.8  hours   (4.826 days)

 Removal In Wastewater Treatment:
    Total removal:              79.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    16.53  percent
    Total to Air:               63.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.21            6.86         1000       
   Water     23.1            208          1000       
   Soil      73.3            416          1000       
   Sediment  1.44            1.87e+003    0          
     Persistence Time: 214 hr




                    

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