Norbornadiene C7H8 structure

Flashcard maker : Richard Molina

Molecular FormulaC7H8
Average mass92.138 Da
Density1.0±0.1 g/cm3
Boiling Point89.5±0.0 °C at 760 mmHg
Flash Point-11.1±0.0 °C
Molar Refractivity29.5±0.3 cm3
Polarizability11.7±0.5 10-24cm3
Surface Tension40.6±3.0 dyne/cm
Molar Volume91.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      200 °C (Decomposes) Alfa Aesar
      [44035]
      260 °C (Decomposes) Alfa Aesar
      [46798]
      -20 °C Jean-Claude Bradley Open Melting Point Dataset 1682
      -19.1 °C Jean-Claude Bradley Open Melting Point Dataset 20233
      -20 °C Alfa Aesar L13935
    • Experimental Boiling Point:

      88-90 °C Alfa Aesar L13935
    • Experimental Flash Point:

      -11 °C Alfa Aesar
      -11 °F (-23.8889 °C)
      Alfa Aesar L13935
      -19 °C LabNetwork LN00196260
    • Experimental Gravity:

      20 g/mL Merck Millipore 3586
      20 g/l Merck Millipore 3586, 820918
      0.906 g/mL Alfa Aesar L13935
    • Experimental Refraction Index:

      1.47 Alfa Aesar L13935
  • Miscellaneous
    • Safety:

      11 Alfa Aesar L13935
      26-37-60 Alfa Aesar
      [46798]
      3 Alfa Aesar L13935
      33 Alfa Aesar L13935
      36/37/38 Alfa Aesar
      [46798]
      Danger Alfa Aesar L13935
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L13935
      H225 Alfa Aesar L13935
      IRRITANT Matrix Scientific 097744
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L13935
  • Gas Chromatography
    • Retention Index (Kovats):

      706 (estimated with error: 39) NIST Spectra mainlib_229218, replib_761, replib_149800
      707 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 121460; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Diez, M.A.; Guillen, M.D., Kovats retention indices of selected mono and polycyclic olefins, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 461-463., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 121460; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      711 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 121460; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Diez, M.A.; Guillen, M.D., Kovats retention indices of selected mono and polycyclic olefins, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 461-463., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 121460; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      708 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Start T: 80 C; CAS no: 121460; Active phase: BP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Diez, M.A.; Guillen, M.D., Kovats retention indices of selected mono and polycyclic olefins, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 461-463.) NIST Spectra nist ri
      712 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 12 m; Column type: Capillary; Start T: 100 C; CAS no: 121460; Active phase: BP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Diez, M.A.; Guillen, M.D., Kovats retention indices of selected mono and polycyclic olefins, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 10, 1987, 461-463.) NIST Spectra nist ri
      686.3 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.5 mm; Column length: 45 m; Column type: Capillary; Start T: 80 C; CAS no: 121460; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      691.1 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.5 mm; Column length: 45 m; Column type: Capillary; Start T: 100 C; CAS no: 121460; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      718.3 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 121460; Active phase: SE-54; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      722.8 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 121460; Active phase: SE-54; Carrier gas: N2; Data type: Kovats RI; Authors: Diez, M.A.; Guillen, M.D.; Blanco, C.G.; Bermejo, J., Chromatographic study of methylcyclopentadiene dimers and iso-dimers and determination of their boiling points, J. Chromatogr., 508, 1990, 363-374.) NIST Spectra nist ri
      681.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 70 m; Column type: Capillary; Start T: 40 C; CAS no: 121460; Active phase: Squalane; Data type: Kovats RI; Authors: Stopp, I.; Engewald, W.; Kuhn, H.; Welsch, Th., Molekulstruktur und retentionsverhalten. VIII. Zum gaschromatographischen retentionsverhalten von dicyclopentadienderivaten, J. Chromatogr., 147, 1978, 21-30.) NIST Spectra nist ri
      678 (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: 121460; 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
      683 (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: 121460; 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
      687 (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: 121460; 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
      691 (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: 121460; 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):

      706 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 121460; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      708 (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: 121460; 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
      686 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 121460; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      707.5 (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: 121460; 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
    • Retention Index (Linear):

      698 (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: 121460; 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: 1.0±0.1 g/cm3
Boiling Point: 89.5±0.0 °C at 760 mmHg
Vapour Pressure: 66.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.6±0.8 kJ/mol
Flash Point: -11.1±0.0 °C
Index of Refraction: 1.557
Molar Refractivity: 29.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.00
ACD/KOC (pH 5.5): 604.88
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.00
ACD/KOC (pH 7.4): 604.88
Polar Surface Area: 0 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 91.8±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) = 2.64
 Log Kow (Exper. database match) = 2.67
 Exper. Ref: Lodge,KB (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 112.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): -59.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 66.1 (Mean VP of Antoine & Grain methods)
 MP (exp database): -19.1 deg C
 BP (exp database): 89.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 187.3
 log Kow used: 2.67 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 233.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.06E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.279E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.67 (exp database)
 Log Kaw used: 0.394 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.276
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7037
 Biowin2 (Non-Linear Model) : 0.8456
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9955 (weeks )
 Biowin4 (Primary Survey Model) : 3.7148 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5074
 Biowin6 (MITI Non-Linear Model): 0.4893
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5009
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.1881
 BioHC Half-Life (days) : 15.4203

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 8.48E+003 Pa (63.6 mm Hg)
 Log Koa (Koawin est ): 2.276
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.54E-010 
 Octanol/air (Koa) model: 4.63E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.28E-008 
 Mackay model : 2.83E-008 
 Octanol/air (Koa) model: 3.71E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 115.3336 E-12 cm3/molecule-sec
 Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.113 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec
 Half-Life = 0.029 Days (at 7E11 mol/cm3)
 Half-Life = 41.256 Min
 Fraction sorbed to airborne particulates (phi): 2.05E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 286.9
 Log Koc: 2.458 

 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: 0.0606 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9888 hours (59.33 min)
 Half-Life from Model Lake : 91.27 hours (3.803 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.94 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 1.42 percent
 Total to Air: 94.50 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0966 0.0572 1000 
 Water 88.8 360 1000 
 Soil 10.3 720 1000 
 Sediment 0.821 3.24e+003 0 
 Persistence Time: 69.4 hr




 

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