ChemSpider 2D Image | tetramethylethylene | C6H12

tetramethylethylene

  • Molecular FormulaC6H12
  • Average mass84.160 Da
  • Monoisotopic mass84.093903 Da
  • ChemSpider ID10776

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1,1,2,2-TETRAMETHYLETHYLENE
2,3-Dimethyl-2-buten [German] [ACD/IUPAC Name]
2,3-Dimethyl-2-butene [ACD/IUPAC Name]
2,3-Diméthyl-2-butène [French] [ACD/IUPAC Name]
2,3-dimethylbut-2-ene
2-Butene, 2,3-dimethyl- [ACD/Index Name]
563-79-1 [RN]
tetramethylethylene
TRIMETHYLVINYLMETHANE
(CH3)2C=C(CH3)2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

129259_ALDRICH [DBID]
220159_ALDRICH [DBID]
304034_ALDRICH [DBID]
AI3-37707 [DBID]
NSC 73907 [DBID]
NSC73907 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable - readily forms explosive mixtures with air. Note low flash point. Incompatible with strong acids, strongoxidizing agents, peroxy compounds. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11/1/1965 12:00:00 AM Alfa Aesar A13201
      11-65 Alfa Aesar A13201
      3 Alfa Aesar A13201
      9-16-29-33-62 Alfa Aesar A13201
      Danger Alfa Aesar A13201
      Danger Biosynth Q-200171
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13201
      GHS02; GHS08 Biosynth Q-200171
      H225; H304 Biosynth Q-200171
      H225-H304 Alfa Aesar A13201
      Highly Flammable/Harmful/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 1300-1-X1, 62103
      Nov-65 Alfa Aesar A13201
      P210; P301+P310; P331 Biosynth Q-200171
      P210-P280-P301+P310-P303+P361+P353-P405-P501a Alfa Aesar A13201
      R11,R20/21/22 SynQuest 1300-1-X1, 62103
      S3/7,S6,S15,S16,S23,S24/25,S26,S36/37/39,S45 SynQuest 1300-1-X1, 62103
      Safety glasses, good ventilation. Remove sources of ignition, includinghot plates, from the working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      580 (estimated with error: 39) NIST Spectra mainlib_230825, replib_485, replib_154090, replib_289588
      630.4 (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: 563791; 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
      630 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 42 C; CAS no: 563791; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 40 C; CAS no: 563791; 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
      631 (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: 563791; 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: 0.264 mm; Column length: 60 m; Column type: Capillary; Start T: 40 C; CAS no: 563791; 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 type: Capillary; Start T: 60 C; CAS no: 563791; 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: 563791; 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
      630.6 (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: 563791; 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
      631.1 (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: 563791; 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
      624.2 (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: 563791; 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
      624 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 25 C; CAS no: 563791; Active phase: Squalane; Data type: Kovats RI; Authors: Hilal, S.H.; Carreira, L.A.; Karickhoff, S.W.; Melton, C.M., Estimation of Gas-Liquid Chromatographic Retention Times from Molecular Structure, J. Chromatogr. A, 662, 1994, 269-280.) NIST Spectra nist ri
      625.3 (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: 563791; 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
      626 (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: 563791; 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: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 563791; 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: 563791; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 1. Pyrolysis of heptane, Ind. Eng. Chem. Prod. Res. Dev., 18(1), 1979, 30-37., 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: 563791; 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 type: Capillary; Start T: 70 C; CAS no: 563791; Active phase: Squalane; Data type: Kovats RI; Authors: Rijks, J.A.; van den Berg, J.H.M.; Diependaal, J.P., Characterization of hydrocarbons in complex mixtures by two-dimensional precision gas chromatography, J. Chromatogr., 91, 1974, 603-612., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 80 C; CAS no: 563791; 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.) NIST Spectra nist ri
      624.8 (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: 563791; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 1. Pyrolysis of heptane, Ind. Eng. Chem. Prod. Res. Dev., 18(1), 1979, 30-37.) NIST Spectra nist ri
      625 (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: 563791; 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: 563791; 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: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 563791; Active phase: Squalane; Carrier gas: Ar; Data type: Kovats RI; Authors: Schomburg, G., Struktur und Retentionsverhalten von Offenkettigen und Cyclischen Kohlenwasserstoffen und Deren Einfacher Substitutionsprodukte, Anal. Chim. Acta., 38, 1967, 45-64., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 563791; 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: Capillary; Start T: 50 C; CAS no: 563791; Active phase: Squalane; Data type: Kovats RI; Authors: Rijks, J.A.; van den Berg, J.H.M.; Diependaal, J.P., Characterization of hydrocarbons in complex mixtures by two-dimensional precision gas chromatography, J. Chromatogr., 91, 1974, 603-612.) NIST Spectra nist ri
      614 (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: 563791; 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
      627 (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: 563791; 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: 563791; 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.) NIST Spectra nist ri
      612 (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: 563791; 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.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      627 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 563791; 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
      626 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 563791; 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
      630 (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: 563791; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 563791; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902.) NIST Spectra nist ri
      625 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 563791; 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: 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: 563791; 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.) NIST Spectra nist ri
      649 (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: 563791; 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
      624.2 (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: 563791; 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
      631 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Description: 25C(5min)=>2C/min=>35=>4C/min=>95C(hold); CAS no: 563791; Active phase: Squalane; Carrier gas: N2; Substrate: Embacel; 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
    • Retention Index (Linear):

      632 (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: 563791; 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
      624.32 (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: 563791; 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
      624.38 (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: 563791; 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
      624 (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: 563791; 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

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

Density: 0.7±0.1 g/cm3
Boiling Point: 70.9±3.0 °C at 760 mmHg
Vapour Pressure: 137.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.6±0.0 kJ/mol
Flash Point: -16.7±0.0 °C
Index of Refraction: 1.405
Molar Refractivity: 29.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.72
ACD/KOC (pH 5.5): 1230.98
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.72
ACD/KOC (pH 7.4): 1230.98
Polar Surface Area: 0 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 18.5±3.0 dyne/cm
Molar Volume: 120.8±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  65.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -112.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  126  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -74.6 deg C
    BP  (exp database):  73.3 deg C
    VP  (exp database):  1.26E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  70.97
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  203.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-001  atm-m3/mole
   Group Method:   3.38E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.966E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  1.382  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0132  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4634
   Biowin6 (MITI Non-Linear Model):   0.5433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5178
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.1022
     BioHC Half-Life (days)     :   1.2654

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.68E+004 Pa (126 mm Hg)
  Log Koa (Koawin est  ): 1.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-010 
       Octanol/air (Koa) model:  1.58E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-009 
       Mackay model           :  1.43E-008 
       Octanol/air (Koa) model:  1.26E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.5440 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.161 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.04E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 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 = 1.753 (BCF = 56.59)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.59 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      0.937  hours   (56.22 min)
    Half-Life from Model Lake :      87.15  hours   (3.631 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.57  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.71  percent
    Total to Air:               95.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.384           0.215        1000       
   Water     93.1            360          1000       
   Soil      4.25            720          1000       
   Sediment  2.23            3.24e+003    0          
     Persistence Time: 66 hr




                    

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