ChemSpider 2D Image | (1Z,5Z)-1,5-Cyclooctadiene | C8H12

(1Z,5Z)-1,5-Cyclooctadiene

  • Molecular FormulaC8H12
  • Average mass108.181 Da
  • Monoisotopic mass108.093903 Da
  • ChemSpider ID74815
  • Double-bond stereo - Double-bond stereo


More details:



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

(1Z,5Z)-1,5-Cyclooctadiene [ACD/IUPAC Name]
(1Z,5Z)-1,5-Cyclooctadien [German] [ACD/IUPAC Name]
(1Z,5Z)-1,5-Cyclooctadiène [French] [ACD/IUPAC Name]
(1Z,5Z)-Cycloocta-1,5-diene
(Z,Z)-1,5-Cyclooctadiene
1,5-COD
1,5-Cyclooctadiene (Z,Z)
1,5-Cyclooctadiene, (1Z,5Z)- [ACD/Index Name]
1,5-CYCLOOCTADIENE, (Z,Z)-
1.5-CYCLOOCTADIENE
More...

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

09427_FLUKA [DBID]
246050_ALDRICH [DBID]
29580_FLUKA [DBID]
AI3-26692 [DBID]
BRN 1209288 [DBID]
C109207_ALDRICH [DBID]
HSDB 5549 [DBID]
LS-57696 [DBID]
NSC 60155 [DBID]
NSC60155 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-20/22-36/37/38-43-51/53 Alfa Aesar B21196
      24-26-36/37-61 Alfa Aesar B21196
      26-37 Alfa Aesar 44041
      26-37-60 Alfa Aesar [H35002] , [H35166] , [H35613] , [H35730] , [H35772] , [H35862] , [H35868] , [H35980]
      3 Alfa Aesar B21196
      36/37/38 Alfa Aesar [H35002] , [H35166] , [H35613] , [H35730] , [H35772] , [H35862] , [H35868] , [H35980] , 44041
      Danger Biosynth W-109115, W-109416
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B21196
      GHS02; GHS07 Biosynth W-109115, W-109416
      GHS02; GHS08 Biosynth W-109115, W-109416
      H226; H304; H315; H317; H319; H334 Biosynth W-109115, W-109416
      H226; H315; H317; H319; H332 Biosynth W-109115, W-109416
      H226-H302-H332-H315-H319-H317-H335-H411 Alfa Aesar B21196
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B21196
      P261; P280; P301+P310; P305+P351+P338; P331; P342+P311 Biosynth W-109115, W-109416
      P280; P305+P351+P338 Biosynth W-109115, W-109416
      Warning Alfa Aesar B21196
      Warning Biosynth W-109115, W-109416
      WARNING: Irritates lungs, eyes, skin Alfa Aesar 44041
  • Gas Chromatography
    • Retention Index (Kovats):

      924 (estimated with error: 39) NIST Spectra mainlib_228933, mainlib_1406, mainlib_1408, replib_20084, replib_60887
      959 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 1552121; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Zhang, M.; Chen, B.; Shen, S.; Chen, S., Compositional studies of high-temperature coal tar by g.c.-FT-i.r. analysis of middle oil fractions, Fuel, 76(5), 1997, 415-423.) NIST Spectra nist ri
      931.1 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 1552121; Active phase: OV-1; Data type: Kovats RI; Authors: Engewald, W.; Billing, U.; Welsch, T.; Haufe, G., Structure-retention correlations of hydrocarbons in gas-liquid and gas-solid chromatography. Cycloalkenes and cycloalkadienes, Chromatographia, 23(8), 1987, 590-594.) NIST Spectra nist ri
      926 (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: 1552121; 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
      946 (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: 1552121; 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
      915 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 1552121; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Epsch, K.; Graefe, J.; Welsch, Th., Molekulstruktur und retentionsverhalten. II. Retentionsverhalten cycloaliphatischer kohlenwasser-stoffe bei der gas-adsorptions- und gas-verteilungschromatographie, J. Chromatogr., 91, 1974, 623-631., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 1552121; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 1552121; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      923 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 1552121; 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: Packed; Start T: 120 C; CAS no: 1552121; Active phase: Squalane; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      907 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 42.5 C; CAS no: 1552121; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Epsch, K.; Graefe, J.; Welsch, Th., Molekulstruktur und retentionsverhalten. II. Retentionsverhalten cycloaliphatischer kohlenwasser-stoffe bei der gas-adsorptions- und gas-verteilungschromatographie, J. Chromatogr., 91, 1974, 623-631.) NIST Spectra nist ri
      903 (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: 1552121; 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
      911 (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: 1552121; 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
      918 (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: 1552121; 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 (Lee):

      144.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 1552121; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      928 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 160 C; CAS no: 1552121; Active phase: OV-1; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 2. Fraction boiling at 160-180 0C, Proc. Estonian Acad. Sci. Chem., 48(3), 1999, 136-140.) NIST Spectra nist ri
      871 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 1552121; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions' Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106.) NIST Spectra nist ri
      948 (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: 1552121; 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
      926 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1552121; 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
      917 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Description: 25C(5min)=>2C/min(5min)=>4C/min(15min)=>(hold at 95C); CAS no: 1552121; Active phase: Squalane; Substrate: Embacel; Data type: Normal alkane RI; Authors: Robinson, P.G.; Odell, A.L., Comparison of isothermal and non-linear temperature programmed gas chromatography. The temperature dependence of the retention indices of a number of hydrocarbons on squalane and SE-30, J. Chromatogr., 57, 1971, 11-17., 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: 1552121; 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):

      917 (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: 1552121; 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
      949 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 1552121; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri
      1164 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 1552121; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri
      1188 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 1552121; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Supelcoport; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 153.5±15.0 °C at 760 mmHg
Vapour Pressure: 4.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.4±0.8 kJ/mol
Flash Point: 31.7±0.0 °C
Index of Refraction: 1.474
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.66
ACD/KOC (pH 5.5): 1715.39
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.66
ACD/KOC (pH 7.4): 1715.39
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 128.5±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) =  3.73
    Log Kow (Exper. database match) =  3.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -56.4 deg C
    BP  (exp database):  150.8 deg C
    VP  (exp database):  4.95E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  64.11
       log Kow used: 3.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  317.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-001  atm-m3/mole
   Group Method:   2.68E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.101E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (exp database)
  Log Kaw used:  0.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6960
   Biowin2 (Non-Linear Model)     :   0.8134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4940
   Biowin6 (MITI Non-Linear Model):   0.6136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0619
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8183
     BioHC Half-Life (days)     :   6.5809

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  660 Pa (4.95 mm Hg)
  Log Koa (Koawin est  ): 2.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-009 
       Octanol/air (Koa) model:  4.74E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-007 
       Mackay model           :  3.64E-007 
       Octanol/air (Koa) model:  3.79E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3953 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 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): 2.64E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.9
      Log Koc:  2.750 

 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 = 1.733 (BCF = 54.1)
       log Kow used: 3.16 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0268 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.084  hours
    Half-Life from Model Lake :      99.04  hours   (4.127 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     3.81  percent
    Total to Air:               87.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.565           0.523        1000       
   Water     59.7            360          1000       
   Soil      38.4            720          1000       
   Sediment  1.35            3.24e+003    0          
     Persistence Time: 103 hr




                    

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