Dimethylbutadiene C6H10 structure

Flashcard maker : Kayden Hussain

C6H10 structure
Molecular Formula C6H10
Average mass 82.144 Da
Density 0.7┬▒0.1 g/cm3
Boiling Point 68.8┬▒0.0 °C at 760 mmHg
Flash Point -22.2┬▒0.0 °C
Molar Refractivity 29.0┬▒0.3 cm3
Polarizability 11.5┬▒0.5 10-24cm3
Surface Tension 17.8┬▒3.0 dyne/cm
Molar Volume 117.4┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -76 ┬░C Alfa Aesar
      -76 ┬░C Jean-Claude Bradley Open Melting Point Dataset 1308, 13196, 19722
      -76 ┬░C Alfa Aesar L04207
    • Experimental Boiling Point:

      68-69 ┬░C Alfa Aesar
      68-69 ┬░C Alfa Aesar L04207
    • Experimental Flash Point:

      -1 ┬░C Alfa Aesar
      -1 ┬░C Alfa Aesar
      -1 ┬░F (-18.3333 ┬░C)
      Alfa Aesar L04207
    • Experimental Gravity:

      0.726 g/mL Alfa Aesar L04207
    • Experimental Refraction Index:

      1.438 Alfa Aesar L04207
  • Miscellaneous
    • Safety:

      11/1/1965 12:00:00 AM Alfa Aesar L04207
      11-65 Alfa Aesar L04207
      3 Alfa Aesar L04207
      9-16-29-33-62 Alfa Aesar L04207
      Danger Alfa Aesar L04207
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L04207
      H225-H304 Alfa Aesar L04207
      Nov-65 Alfa Aesar L04207
      P210-P280-P301+P310-P303+P361+P353-P405-P501a Alfa Aesar L04207
  • Gas Chromatography
    • Retention Index (Kovats):

      552 (estimated with error: 39) NIST Spectra mainlib_227631, replib_440, replib_62227
      616 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 513815; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 513815; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      612 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 70 C; CAS no: 513815; Active phase: Squalane; Carrier gas: He; Substrate: Risorb (0.2-0.3 mm); Data type: Kovats RI; Authors: Safina, L.R.; Poznyak, T.I.; Lisitsyn, D.M.; Kiseleva, E.V.; Kovalev, G.I., Selective gas-chromatographic determination of trace unsaturated and aromatic-hydrocarbons in complex-mixtures, J. Appl. Chem. USSR (Engl. Transl.), 44(5), 1989, 749-754.) NIST Spectra nist ri
      598.1 (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: 513815; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      598.3 (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: 70 C; CAS no: 513815; Active phase: Squalane; Data type: Kovats RI; Authors: Bajus, M.; Vesely, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 2. Pyrolysis of methylcyclohexane, Ind. Eng. Chem. Prod. Res. Dev., 18(2), 1979, 135-142.) NIST Spectra nist ri
      610 (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: 513815; 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
      611 (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: 513815; 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
      613 (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: 513815; 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: 513815; 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
    • Retention Index (Normal Alkane):

      607 (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: 513815; 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.) NIST Spectra nist ri
      611 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; CAS no: 513815; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Application of Methods of Molecular Dynamics in Chromato-Spectral Identification of ISomeric Products of Organic reactions (in Russian), Zh. Org. Khim., 34(10), 1998, 1463-1470, In original 1463-1470., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 513815; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Kulikova, S.N., GC-MS Analysis of Products of Reactions of Unsaturated Compounds with Dimethyl Disulfide for Determination of Position of Double Bonds C=C, Vestnik St. Petersburg University. Ser. phys-khim., , 1993, 59-69, In original 59-69.) NIST Spectra nist ri
      612 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 513815; 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: 0.20 mm; Column length: 25 m; Column type: Capillary; CAS no: 513815; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Application of Methods of Molecular Dynamics in Chromato-Spectral Identification of ISomeric Products of Organic reactions (in Russian), Zh. Org. Khim., 34(10), 1998, 1463-1470, In original 1463-1470., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 52 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; CAS no: 513815; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Chupalov, A.A.; Zenkevich, I.G., Chromatographic Characterization of Structural Transformations of Organic Compounds in Diels-Alder Reaction. Aliphatic Dienes and Dienophyls, Zh. Org. Khim., 32(6), 1996, 675-684, In original 675-684.) NIST Spectra nist ri
      582 (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: 513815; 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
      757 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; End time: 40 min; CAS no: 513815; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Horiuchi, M.; Umano, K.; Shibamoto, T., Analysis of volatile compounds formed from fish oil heated with cysteine and trimethylamine oxide, J. Agric. Food Chem., 46(12), 1998, 5232-5237.) NIST Spectra nist ri
    • Retention Index (Linear):

      612 (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: 513815; 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: 68.8┬▒0.0 °C at 760 mmHg
Vapour Pressure: 149.5┬▒0.0 mmHg at 25°C
Enthalpy of Vaporization: 29.8┬▒0.8 kJ/mol
Flash Point: -22.2┬▒0.0 °C
Index of Refraction: 1.408
Molar Refractivity: 29.0┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.77
ACD/KOC (pH 5.5): 711.66
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.77
ACD/KOC (pH 7.4): 711.66
Polar Surface Area: 0 Å2
Polarizability: 11.5┬▒0.5 10-24cm3
Surface Tension: 17.8┬▒3.0 dyne/cm
Molar Volume: 117.4┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 53.88 (Adapted Stein & Brown method)
 Melting Pt (deg C): -114.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 150 (Mean VP of Antoine & Grain methods)
 MP (exp database): -76 deg C
 BP (exp database): 68.8 deg C
 VP (exp database): 1.52E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 80.28
 log Kow used: 3.13 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 326 mg/L (25 deg C)
 Exper. Ref: HINE,J & MOOKERJEE,PK (1975)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 682.81 mg/L
 Wat Sol (Exper. database match) = 326.00
 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 : 1.91E-001 atm-m3/mole
 Group Method: 5.35E-002 atm-m3/mole
 Exper Database: 5.04E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.020E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.13 (KowWin est)
 Log Kaw used: 0.314 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.816
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7084
 Biowin2 (Non-Linear Model) : 0.8632
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0176 (weeks )
 Biowin4 (Primary Survey Model) : 3.7292 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4933
 Biowin6 (MITI Non-Linear Model): 0.5762
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3828
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.2694
 BioHC Half-Life (days) : 1.8597

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.03E+004 Pa (152 mm Hg)
 Log Koa (Koawin est ): 2.816
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.48E-010 
 Octanol/air (Koa) model: 1.61E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.35E-009 
 Mackay model : 1.18E-008 
 Octanol/air (Koa) model: 1.29E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 142.2720 E-12 cm3/molecule-sec
 Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.902 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 18.000000 E-17 cm3/molecule-sec
 Half-Life = 0.064 Days (at 7E11 mol/cm3)
 Half-Life = 1.528 Hrs
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 8.59E-009 (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 = 1.708 (BCF = 51.08)
 log Kow used: 3.13 (estimated)

 Volatilization from Water:
 Henry LC: 0.0504 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.9354 hours (56.12 min)
 Half-Life from Model Lake : 86.2 hours (3.592 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.23 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 3.45 percent
 Total to Air: 91.75 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.18 0.885 1000 
 Water 72.3 360 1000 
 Soil 25 720 1000 
 Sediment 1.55 3.24e+003 0 
 Persistence Time: 85.2 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member