ChemSpider 2D Image | 1,7-Octadiene | C8H14

1,7-Octadiene

  • Molecular FormulaC8H14
  • Average mass110.197 Da
  • Monoisotopic mass110.109550 Da
  • ChemSpider ID18338

More details:






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

1,7-Octadien [German] [ACD/IUPAC Name]
1,7-Octadiene [ACD/Index Name] [ACD/IUPAC Name]
1,7-Octadiène [French] [ACD/IUPAC Name]
223-054-9 [EINECS]
3710-30-3 [RN]
Octa-1,7-diene
[3710-30-3]
1, 7-Octadiene
4-01-00-01038 [Beilstein]
4-01-00-01038 (Beilstein Handbook Reference) [Beilstein]
More...

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

N4H29T34J2 [DBID]
74779_FLUKA [DBID]
AI3-28000 [DBID]
BRN 0605288 [DBID]
NSC 82324 [DBID]
NSC82324 [DBID]
O2501_ALDRICH [DBID]
UNII:N4H29T34J2 [DBID]
UNII-N4H29T34J2 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-52/53-65 Alfa Aesar L07659
      3 Alfa Aesar L07659
      9-16-29-33-61-62 Alfa Aesar L07659
      Danger Alfa Aesar L07659
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L07659
      FLAMMABLE / HARMFUL / IRRITANT Alfa Aesar L07659
      H225-H304-H412 Alfa Aesar L07659
      P210-P280-P301+P310-P303+P361+P353-P405-P501a Alfa Aesar L07659
      R11,R52/53,R65 SynQuest 1300-1-43
      S9,S16,S23,S24/25,S26,S36/37/39,S45 SynQuest 1300-1-43
  • Gas Chromatography
    • Retention Index (Kovats):

      797 (estimated with error: 39) NIST Spectra mainlib_27635, replib_62191, replib_227628
      777 (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: 3710303; 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
      778 (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: 3710303; 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
      763.5 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 195 m; Column type: Capillary; Start T: 70 C; CAS no: 3710303; Active phase: Squalane; Carrier gas: H2; Phase thickness: 0.08 um; Data type: Kovats RI; Authors: Sojak, L.; Kral'ovicova, E.; Ostrovsky, I.; Leclercq, P.A., Retention behaviour of conjegated and isolated n-alkadienes. Identification of n-nona- and n-decadiens by capillary gas chromatography using structure-retention correlations and mass spectrometry, J. Chromatogr., 292, 1984, 241-261.) NIST Spectra nist ri
      764.2 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 70 m; Column type: Capillary; Start T: 70 C; CAS no: 3710303; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Sojak, L.; Ostrovsky, I.; Leclercq, P.A.; Rijks, J.A., Identification of n-hepta- and n-octadienes by high-resolution gas chromatography using structure-retention correlations and mass spectrometry, J. Chromatogr., 191, 1980, 187-198.) NIST Spectra nist ri
      767.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 200 m; Column type: Capillary; Start T: 70 C; CAS no: 3710303; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Sojak, L.; Ostrovsky, I.; Leclercq, P.A.; Rijks, J.A., Identification of n-hepta- and n-octadienes by high-resolution gas chromatography using structure-retention correlations and mass spectrometry, J. Chromatogr., 191, 1980, 187-198.) NIST Spectra nist ri
      762.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 80 m; Column type: Capillary; Start T: 50 C; CAS no: 3710303; Active phase: Squalane; Data type: Kovats RI; Authors: Welsch, Th.; Engewald, W.; Berger, P., IX. Das gas-chromatographische Retentionsverhalten isomerer Octine and Octadiine, Chromatographia, 11(1), 1978, 5-9.) NIST Spectra nist ri
      762 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Start T: 30 C; CAS no: 3710303; Active phase: Squalane; Data type: Kovats RI; Authors: Doring, C.-E.; Estel, D.; Geyer, R.; Wendt, W.-H., Kapillargaschromatographische Analyse geradkettiger C8-Diene, Z. Chem., 14(7), 1974, 292-293.) NIST Spectra nist ri
      764.99 (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: 80 C; CAS no: 3710303; 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., 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: 80 C; CAS no: 3710303; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G.; Dielmann, G., Use of retention increments for identification and correlation of saturated and unsaturated cyclopropane hydrocarbons by means of Kovats indices, Anal. Chem., 45(9), 1973, 1647-1658.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      795 (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: 3710303; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Luo, J.; Agnew, M.P., Gas characteristics before and after biofiltration treating odorous emissions from animal rendering processes, Environ. Technol., 22(9), 2001, 1091-1103.) 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: 115.5±0.0 °C at 760 mmHg
Vapour Pressure: 22.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.9±0.8 kJ/mol
Flash Point: 9.4±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 292.53
ACD/KOC (pH 5.5): 2027.19
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 292.53
ACD/KOC (pH 7.4): 2027.19
Polar Surface Area: 0 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 22.5±3.0 dyne/cm
Molar Volume: 150.8±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  116.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -71.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.7  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  115.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.17
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-001  atm-m3/mole
   Group Method:   3.38E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.705E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  1.084  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6887  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6191
   Biowin6 (MITI Non-Linear Model):   0.7744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4989
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7155
     BioHC Half-Life (days)     :   5.1944

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.84E+003 Pa (21.3 mm Hg)
  Log Koa (Koawin est  ): 2.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-009 
       Octanol/air (Koa) model:  2.02E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.82E-008 
       Mackay model           :  8.45E-008 
       Octanol/air (Koa) model:  1.62E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.7237 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.224 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 6.13E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.378 (BCF = 238.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.338 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.073  hours
    Half-Life from Model Lake :      99.73  hours   (4.155 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.34  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    17.26  percent
    Total to Air:               82.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.68            3.2          1000       
   Water     64.2            360          1000       
   Soil      24              720          1000       
   Sediment  8.17            3.24e+003    0          
     Persistence Time: 95.6 hr




                    

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