ChemSpider 2D Image | 2-Methylbut-2-ene | C5H10

2-Methylbut-2-ene

  • Molecular FormulaC5H10
  • Average mass70.133 Da
  • Monoisotopic mass70.078247 Da
  • ChemSpider ID10113

More details:



Featured data source



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

2-Methylbut-2-ene [Wiki]
1,1,2-Trimethylethylene
2-Butene, 2-methyl- [ACD/Index Name]
2-Methyl-2-buten [German] [ACD/IUPAC Name]
2-Methyl-2-butene [ACD/IUPAC Name] [Wiki]
2-Méthyl-2-butène [French] [ACD/IUPAC Name]
3-Methyl-2-butene
amylene
Amylene (VAN)
b-isoamylene
More...

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

HSDB 2072 [DBID]
UN 2460 [DBID]
304042_ALDRICH [DBID]
379263_ALDRICH [DBID]
66050_FLUKA [DBID]
86262_FLUKA [DBID]
AI3-37711 [DBID]
M32704_ALDRICH [DBID]
NSC 74118 [DBID]
NSC74118 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      liquid with unpleasant odour (detection limit ca. 2 ppt) Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-22-51/53-65 Alfa Aesar 31853
      3 Alfa Aesar 31853
      3-9-16-23-33-36-57-60-62 Alfa Aesar 31853
      9-16-29-33-61-62 Alfa Aesar 31853
      Danger Alfa Aesar 31853
      DANGER: FLAMMABLE, causes narcosis, irritation Alfa Aesar 31853
      H225-H304-H302-H411 Alfa Aesar 31853
      P210-P280-P301+P310-P303+P361+P353-P405-P501a Alfa Aesar 31853
  • Gas Chromatography
    • Retention Index (Kovats):

      503 (estimated with error: 39) NIST Spectra mainlib_233774, replib_242, replib_19075
      520.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 250 um; Column length: 150 m; Column type: Capillary; Start T: 30 C; CAS no: 513359; Active phase: Methyl Silicone; Carrier gas: He; Data type: Kovats RI; Authors: Sojak, L.; Addova, G.; Kubinec, R.; Kraus, A.; Hu, G., Gas chromatographic-mass spectrometric characterization of all acyclic C5-C7 alkenes from fluid catalytic cracked gasoline using polydimethylsiloxane and squalane stationary phases, J. Chromatogr. A, 947, 2002, 103-117.) NIST Spectra nist ri
      515 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 513359; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 513359; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 30 C; CAS no: 513359; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Tourres, D.A., Structural analysis of industrial butene dimers by gas chromatography, J. Gas Chromatogr., , 1967, 35-40., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 50 C; CAS no: 513359; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Tourres, D.A., Structural analysis of industrial butene dimers by gas chromatography, J. Gas Chromatogr., , 1967, 35-40., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column length: 22.6 m; Column type: Capillary; Start T: 70 C; CAS no: 513359; Active phase: OV-1; Phase thickness: 2.78 um; Data type: Kovats RI; Authors: Annino, R.; Villalobos, R., A strategy for the simplification and solution of complex chromatographic analysis problems utilizing two-dimensional mapping of retention indexes followed by computer modeling of heart cuts from serially coupled columns containing different stationary phases, J. Hi. Res. Chromatogr., 22(10), 1999, 589-593.) NIST Spectra nist ri
      525 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 513359; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      523 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min; CAS no: 513359; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 639, 1993, 239-253., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Start T: 65 C; CAS no: 513359; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.52 um; Data type: Kovats RI; Authors: Guan, Y.; Kiraly, J.; Rijks, J.A., Interactive retention index database for compound identification in temperature-programmed capillary gas chromatography, J. Chromatogr., 472, 1989, 129-143.) NIST Spectra nist ri
      520.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Start T: 20 C; CAS no: 513359; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 2 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 591, 1992, 297-301.) NIST Spectra nist ri
      519.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Start T: 65 C; CAS no: 513359; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Kovats RI; Authors: Guan, Y.; Kiraly, J.; Rijks, J.A., Interactive retention index database for compound identification in temperature-programmed capillary gas chromatography, J. Chromatogr., 472, 1989, 129-143., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 20 m; Column type: Capillary; Start T: 65 C; CAS no: 513359; Active phase: OV-1; Carrier gas: He; Phase thickness: 1.2 um; Data type: Kovats RI; Authors: Guan, Y.; Kiraly, J.; Rijks, J.A., Interactive retention index database for compound identification in temperature-programmed capillary gas chromatography, J. Chromatogr., 472, 1989, 129-143.) NIST Spectra nist ri
      520 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 50 m; Column type: Capillary; Start T: 40 C; CAS no: 513359; Active phase: HP-PONA; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, D.L., Kovats Retention Indices of Selected Olefins on Bonded Phase Fused Silica Capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 7(9), 1984, 542-544., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 55 m; Column type: Capillary; Start T: 50 C; CAS no: 513359; Active phase: OV-1; Data type: Kovats RI; Authors: Anders, G.; Scheller, M.; Schuhler, C.; Struppe, H.G., Zur Vorausberechnung von Bruttoretentioszeiten bei temperaturprogramierter Gaschromatographie mit Hilfe isotherm bestimmter Retentionsindices und einer Anpassung an experimentelle Retentionszeiten, Chromatographia, 15(1), 1982, 43-47., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.264 mm; Column length: 60 m; Column type: Capillary; Start T: 40 C; CAS no: 513359; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, D.L., Kovats Retention Indices of Selected Olefins on Bonded Phase Fused Silica Capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 7(9), 1984, 542-544., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Start T: 45 C; CAS no: 513359; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Kovats RI; Authors: Guan, Y.; Kiraly, J.; Rijks, J.A., Interactive retention index database for compound identification in temperature-programmed capillary gas chromatography, J. Chromatogr., 472, 1989, 129-143., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 20 m; Column type: Capillary; Start T: 45 C; CAS no: 513359; Active phase: OV-1; Carrier gas: He; Phase thickness: 1.2 um; Data type: Kovats RI; Authors: Guan, Y.; Kiraly, J.; Rijks, J.A., Interactive retention index database for compound identification in temperature-programmed capillary gas chromatography, J. Chromatogr., 472, 1989, 129-143., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 40 C; CAS no: 513359; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 513359; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 513359; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660.) NIST Spectra nist ri
      519 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 60 C; CAS no: 513359; Active phase: HP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Bangjie, C.; Yijian, G.; Shaoyi, P., Calculation of retention indices at an assigned temperature from temperature programmed data, Chromatographia, 25(6), 1988, 539-542., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.50 mm; Column length: 150 m; Column type: Capillary; Start T: 40 C; CAS no: 513359; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Nijs, H.H.; Jacobs, P.A., On-Line Single Run Analysis of Effluents from a Fischer-Tropsch Reactor, J. Chromatogr. Sci., 19, 1981, 40-45.) NIST Spectra nist ri
      519.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 513359; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas Chromatographic Retention Indices for Alkenes on OV-101 and Squalane Capillary Columns, Chromatographia, 21(3), 1986, 149-151.) NIST Spectra nist ri
      520.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 513359; Active phase: OV-101; Carrier gas: N2; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas Chromatographic Retention Indices for Alkenes on OV-101 and Squalane Capillary Columns, Chromatographia, 21(3), 1986, 149-151.) NIST Spectra nist ri
      514 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 513359; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 513359; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 513359; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 513359; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 26 C; CAS no: 513359; Active phase: Squalane; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Analyse des hauts polymeres par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application a quelques hydrocarbures macromoleculaires purs, Bull. Soc. Chim. Fr., 4, 1966, 1351-1363., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 50 C; CAS no: 513359; Active phase: Squalane; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Takacs, J.; Talas, Zs.; Bernath, I.; Czako, Gy.; Fischer, A., Contribution to the theory of the retention index system. IV. Retention index and molecular structure. Calculation of retention indices of olefins, cyclic hydrocarbons and homologues of benzene hydrocarbons on the basis of their molecular structures, J. Chromatogr., 67, 1972, 203-212., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 513359; Active phase: Squalane; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J.-E., New Perspectives in the Prediction of Kovats Indices, J. Chromatogr., 126, 1976, 171-189., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 80 C; CAS no: 513359; Active phase: Squalane; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J.E., Topological analysis of gas-liquid chromatographic behavior of alkenes, Anal. Chem., 49(6), 1977, 747-756., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 42 C; CAS no: 513359; Active phase: SE-30; Data type: Kovats RI; Authors: Rudenko, G.I.; Mal'tsev, V.V.; Studenichnik, V.N.; Ustinov, E.P., Gas chromatographic analysis of volatile substances evolved into atmosphere from polymer materials, Zh. Anal. Khim., 40(6), 1985, 1119-1127.) NIST Spectra nist ri
      522 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 26 ft; Column type: Packed; Start T: 70 C; CAS no: 513359; Active phase: SE-30; Substrate: Diatoport S; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
      513.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 250 um; Column length: 93 m; Column type: Capillary; Start T: 30 C; CAS no: 513359; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Sojak, L.; Addova, G.; Kubinec, R.; Kraus, A.; Hu, G., Gas chromatographic-mass spectrometric characterization of all acyclic C5-C7 alkenes from fluid catalytic cracked gasoline using polydimethylsiloxane and squalane stationary phases, J. Chromatogr. A, 947, 2002, 103-117.) NIST Spectra nist ri
      504 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 100 C; CAS no: 513359; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 160 C; CAS no: 513359; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54.) NIST Spectra nist ri
      514.3 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 513359; Active phase: Squalane; Carrier gas: He; Phase thickness: 0.21 um; Data type: Kovats RI; Authors: Guan, Y.; Kiraly, J.; Rijks, J.A., Interactive retention index database for compound identification in temperature-programmed capillary gas chromatography, J. Chromatogr., 472, 1989, 129-143.) NIST Spectra nist ri
      514.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 513359; Active phase: Squalane; Carrier gas: He; Phase thickness: 0.21 um; Data type: Kovats RI; Authors: Guan, Y.; Kiraly, J.; Rijks, J.A., Interactive retention index database for compound identification in temperature-programmed capillary gas chromatography, J. Chromatogr., 472, 1989, 129-143.) NIST Spectra nist ri
      514.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 513359; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas Chromatographic Retention Indices for Alkenes on OV-101 and Squalane Capillary Columns, Chromatographia, 21(3), 1986, 149-151., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 513359; Active phase: Squalane; Data type: Kovats RI; Authors: Papazova, D.; Milina, R.; Dimov, N., Comparative evaluation of retention of hydrocarbons present in the C5-petroleum fraction of methylsilicone and squalane phases, Chromatographia, 25(3), 1988, 177-180.) NIST Spectra nist ri
      514.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 513359; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas Chromatographic Retention Indices for Alkenes on OV-101 and Squalane Capillary Columns, Chromatographia, 21(3), 1986, 149-151.) NIST Spectra nist ri
      514.33 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 513359; Active phase: Squalane; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Pacakova, V.; Koslik, V., Capillary reaction gas chromatography. I. Catalytic decomposition of hydrocarbons, Chromatographia, 11(5), 1978, 266-273.) NIST Spectra nist ri
      526 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 120 m; Column type: Capillary; Start T: 100 C; CAS no: 513359; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lulova, N.I.; Leont'eva, S.A.; Timofeeva, A.N., Gas-chromatographic method of determination of individual hydrocarbons in catalytic cracking gasolines, in Proceedings of All-Union Research Institute on Oil Processes. Vol.18, All-Union Research Institute on Oil Processes, Moscow, 1976, 30-53., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 513359; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
      513.75 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 27 C; CAS no: 513359; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G.; Dielmann, G., Identification by means of retention parameters, J. Chromatogr. Sci., 11, 1973, 151-159.) NIST Spectra nist ri
      507 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 300 ft; Column type: Capillary; Start T: 40 C; CAS no: 513359; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Matukuma, A., Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 7, 1969, 55-75.) NIST Spectra nist ri
      527 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 70 C; CAS no: 513359; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
      614 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.53 mm; Column length: 31.3 m; Column type: Capillary; Start T: 70 C; CAS no: 513359; Active phase: Carbowax 20M; Phase thickness: 0.54 um; Data type: Kovats RI; Authors: Annino, R.; Villalobos, R., A strategy for the simplification and solution of complex chromatographic analysis problems utilizing two-dimensional mapping of retention indexes followed by computer modeling of heart cuts from serially coupled columns containing different stationary phases, J. Hi. Res. Chromatogr., 22(10), 1999, 589-593.) NIST Spectra nist ri
      561 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 26 ft; Column type: Packed; Start T: 70 C; CAS no: 513359; Active phase: Carbowax 20M; Substrate: Diatoport P; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
      573 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 26 ft; Column type: Packed; Start T: 130 C; CAS no: 513359; Active phase: Carbowax 20M; Substrate: Diatoport P; Data type: Kovats RI; Authors: Widmer, H., Gas chromatographic identification of hydrocarbons using retention indices, J. Gas Chromatogr., , 1967, 506-510.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      514 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.28 mm; Column length: 74.6 m; Column type: Capillary; Start T: 50 C; CAS no: 513359; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Xu, Y., Capillary gas chromatographic analysis of individual hydrocarbons in catalytic cracking gasoline boiling below 100 C, Chin. J. Chromatogr., 7(2), 1989, 88-92., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; Start time: 2 min; CAS no: 513359; Active phase: SE-54; Data type: Normal alkane RI; Authors: Guan, Y.; Li, L.; Zhou, L., Live retention database for compound identification in capillary gas chromatography, Chin. J. Chromatogr., 13(5), 1995, 851-857., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 15 min; CAS no: 513359; Active phase: PONA; Carrier gas: Nitrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T., Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline, Chromatographia, 70(3/4), 2009, 511-518., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 513359; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513359; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      515 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C (3min) =>3C/min => 50C =>5C/min =>220C (30min); CAS no: 513359; Active phase: CP-Sil5 CB MS; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Tirillini, B.; Verdelli, G.; Paolocci, F.; Ciccioli, P.; Frattoni, M., The volatile organic compounds from the mycelium of Tuber borchii Vitt., Phytochemistry, 55, 2000, 983-985., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 513359; Active phase: Squalane; Data type: Normal alkane RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und Struktur Chemischer Verbindungen. II. Methylverzweigungen und Doppelbindungen in Offenkettigen Kohlenwasserstoffen, J. Chromatogr., 23, 1966, 1-17., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 240 C; Start time: 10 min; CAS no: 513359; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Frattoni, M.; Liberti, A., Use of carbon adsorption traps combined with high resolution gas chromatography - mass spectrometry for the analysis of polar and non-polar C4-C14 hydrocarbons involved in photochemical smog formation, J. Hi. Res. Chromatogr., 15, 1992, 75-84., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513359; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408.) NIST Spectra nist ri
      521 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -50 0C (2 min) ^ 8 0C/min -> 200 0C (7.75 min) ^ 25 0C -> 225 0C (8 min); CAS no: 513359; Active phase: Methyl Silicone; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 39, 2005, 6707-6718.) NIST Spectra nist ri
      514.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 513359; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      514.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 513359; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
      522 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 100 C; Start time: 6 min; CAS no: 513359; Active phase: OV-101; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C, Proc. Estonian Acad. Sci. Chem., 48(1), 1999, 30-39., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513359; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Spieksma, W., Determination of vapor liquid equilibrium from the Kovats retention index on dimethylsilicone using the Wilson mixing tool, J. Hi. Res. Chromatogr., 22(10), 1999, 565-588.) NIST Spectra nist ri
      513.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Description: 35 0C (13 min) ^ 10 0C/min -> 45 0C (15 min) ^ 1 0C/min -> 60 0C (15 min) ^ 1.9 0C/min -> 200 0C; CAS no: 513359; Active phase: RTX-1 PONA; 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
      517 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513359; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513359; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., New Application of the Retention Index Concept in Gas and High Performance Liquid Chromatography, Fresenius' J. Anal. Chem., 365, 1999, 305-309, In original 305-309., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513359; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Influence of the Variations of Dynamics Molecular Parameterts on the Additivity of Chromatigraphic Retention Indices of Products of Organic Reactions Relative to Initial Reagents, Dokl. Akad. Nauk (Rus.), 353(5), 1997, 625-627, In original 625-627., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513359; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) NIST Spectra nist ri
      520 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 513359; Active phase: OV-1; Data type: Normal alkane RI; Authors: Zhu, X.; He, L., Derivation of isothermal retention indices from a retention values under multiple-ramp temperature-programmed conditions, J. Instrum. Anal. (Chinese), 18(6), 1999, 10-12.) NIST Spectra nist ri
      519 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: -20 C; CAS no: 513359; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Ramnas, O.; Ostermark, U.; Peterson, G., Characterization of sixty alkenes in a cat-cracked gasoline naphtha by gas chromatography, Chromatographia, 38(3/4), 1994, 222-226.) NIST Spectra nist ri
      525 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 20 ft; Column type: Packed; Description: 50C910min)=>20C/min=>90(6min)=>10C/min=>150C(hold); CAS no: 513359; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 57, 1971, 1-10.) NIST Spectra nist ri
      531 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 50 C; CAS no: 513359; Active phase: Methyl Silicone; Carrier gas: Nitrogen; Substrate: Celite C-22; Data type: Normal alkane RI; Authors: Huguet, M., Kovats retention indices in the qualitative analysis of light hydrocarbons by gas chromatography, Journees internationales d'etude des methodes de separation immediate et de chromatographie, 1961, 69.) NIST Spectra nist ri
      514.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 93 m; Column type: Capillary; Start T: 40 C; CAS no: 513359; Active phase: Squalane; Carrier gas: He; Data type: Normal alkane RI; Authors: Sojak, L.; Addova, G.; Kubinec, R.; Ruman, J.; Hu, G., GC-MS characterization of all acyclic C5-C7 alkenes from FCC gasoline using squalane stationary phase, Petroleum and Coal, 42(3-4), 2000, 188-194.) NIST Spectra nist ri
      523 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 513359; Active phase: SE-54; Data type: Normal alkane RI; Authors: Zhu, X.; He, L., Derivation of isothermal retention indices from a retention values under multiple-ramp temperature-programmed conditions, J. Instrum. Anal. (Chinese), 18(6), 1999, 10-12.) NIST Spectra nist ri
      524 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 513359; Active phase: SE-54; Data type: Normal alkane RI; Authors: Zhu, X.; He, L., Derivation of isothermal retention indices from a retention values under multiple-ramp temperature-programmed conditions, J. Instrum. Anal. (Chinese), 18(6), 1999, 10-12.) NIST Spectra nist ri
      519.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 513359; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
      530 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 40 m; Column type: Capillary; Start T: 50 C; CAS no: 513359; Active phase: SE-54; Carrier gas: N2; Data type: Normal alkane RI; Authors: Xieyun, H.; Maoqi, C.; Shiyan, Y., Gas Chromatographic analysis during the process of heptaldehyde production using 1-hexene, Chin. J. Chromatogr., 14(4), 1996, 291-293.) NIST Spectra nist ri
    • Retention Index (Linear):

      518.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 250 um; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 200 C; CAS no: 513359; Active phase: Methyl Silicone; Carrier gas: He; Data type: Linear RI; Authors: Sojak, L.; Addova, G.; Kubinec, R.; Kraus, A.; Hu, G., Gas chromatographic-mass spectrometric characterization of all acyclic C5-C7 alkenes from fluid catalytic cracked gasoline using polydimethylsiloxane and squalane stationary phases, J. Chromatogr. A, 947, 2002, 103-117.) NIST Spectra nist ri
      520 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 4 K/min; Start T: -40 C; End T: 230 C; CAS no: 513359; Active phase: Ultra-1; Data type: Linear RI; Authors: Olson, K.L.; Sinkevitch, R.M.; Sloane, T.M., Speciation and Quantitation of Hydrocarbons in Gasoline Engine Exhaust, J. Chromatogr. Sci., 30, 1992, 500-508.) NIST Spectra nist ri
      513.84 (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: 513359; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R., Characterization of synthetic gasoline from the chloromethane-zeolite reaction, Energy Fuels, 6, 1992, 76-82.) NIST Spectra nist ri
      514.38 (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: 513359; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R., Characterization of synthetic gasoline from the chloromethane-zeolite reaction, Energy Fuels, 6, 1992, 76-82.) NIST Spectra nist ri
      514 (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: 513359; 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
      519.5 (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: 2 K/min; Start T: 30 C; CAS no: 513359; Active phase: HP-1; Carrier gas: N2; Data type: Linear RI; Authors: Bangjie, C.; Xijian, G.; Shaoyi, P., Calculation of retention indices in temperature-programmed gas chromatography, Chromatographia, 23(12), 1987, 888-892.) NIST Spectra nist ri
      520.3 (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: 10 K/min; Start T: 30 C; CAS no: 513359; Active phase: HP-1; Carrier gas: N2; Data type: Linear RI; Authors: Bangjie, C.; Xijian, G.; Shaoyi, P., Calculation of retention indices in temperature-programmed gas chromatography, Chromatographia, 23(12), 1987, 888-892.) NIST Spectra nist ri
      520.4 (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: 5 K/min; Start T: 30 C; Start time: 5 min; CAS no: 513359; Active phase: HP-1; Carrier gas: N2; Data type: Linear RI; Authors: Bangjie, C.; Xijian, G.; Shaoyi, P., Calculation of retention indices in temperature-programmed gas chromatography, Chromatographia, 23(12), 1987, 888-892.) NIST Spectra nist ri
      515.8 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 513359; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 36.0±3.0 °C at 760 mmHg
Vapour Pressure: 511.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.3±0.0 kJ/mol
Flash Point: -45.6±0.0 °C
Index of Refraction: 1.396
Molar Refractivity: 25.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.31
ACD/KOC (pH 5.5): 464.21
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.31
ACD/KOC (pH 7.4): 464.21
Polar Surface Area: 0 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 17.8±3.0 dyne/cm
Molar Volume: 104.5±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) =  2.64
    Log Kow (Exper. database match) =  2.67
       Exper. Ref:  Abraham,MH et al. (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  46.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -116.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  468  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -133.7 deg C
    BP  (exp database):  38.5 deg C
    VP  (exp database):  4.68E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  206.1
       log Kow used: 2.67 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  193 mg/L (25 deg C)
        Exper. Ref:  HINE,J & MOOKERJEE,PK (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  354.57 mg/L
    Wat Sol (Exper. database match) =  193.00
       Exper. Ref:  HINE,J & MOOKERJEE,PK (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-001  atm-m3/mole
   Group Method:   2.28E-001  atm-m3/mole
   Exper Database: 2.24E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.096E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (exp database)
  Log Kaw used:  0.962  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7142
   Biowin2 (Non-Linear Model)     :   0.8821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0442  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5109
   Biowin6 (MITI Non-Linear Model):   0.6428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5238
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.1925
     BioHC Half-Life (days)     :   1.5577

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.24E+004 Pa (468 mm Hg)
  Log Koa (Koawin est  ): 1.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E-011 
       Octanol/air (Koa) model:  1.25E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-009 
       Mackay model           :  3.85E-009 
       Octanol/air (Koa) model:  1E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.3080 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.470 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.79E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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 = 1.356 (BCF = 22.69)
       log Kow used: 2.67 (expkow database)

 Volatilization from Water:
    Henry LC:  0.224 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.8568  hours   (51.41 min)
    Half-Life from Model Lake :      79.57  hours   (3.315 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.87  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.36  percent
    Total to Air:               97.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.958           0.533        1000       
   Water     94.4            360          1000       
   Soil      3.75            720          1000       
   Sediment  0.872           3.24e+003    0          
     Persistence Time: 65.1 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form