ChemSpider 2D Image | Cyclododecane | C12H24

Cyclododecane

  • Molecular FormulaC12H24
  • Average mass168.319 Da
  • Monoisotopic mass168.187805 Da
  • ChemSpider ID8911

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Cyclododecan [German] [ACD/IUPAC Name]
Cyclododecane [ACD/Index Name] [ACD/IUPAC Name]
Cyclododécane [French] [ACD/IUPAC Name]
206-033-9 [EINECS]
294-62-2 [RN]
4-05-00-00169 [Beilstein]
4-05-00-00169 (Beilstein Handbook Reference) [Beilstein]
46133-53-3 [RN]
830-13-7 [RN]
EINECS 206-033-9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1901008 [DBID]
HSDB 5557 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      SCU-MUS LD50 10000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1439 (estimated with error: 39) NIST Spectra mainlib_229170, replib_60982, replib_35140
      1338.3 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 150 C; CAS no: 294622; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 150 C; CAS no: 294622; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1351.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 170 C; CAS no: 294622; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 170 C; CAS no: 294622; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1372.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 190 C; CAS no: 294622; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 190 C; CAS no: 294622; Active phase: OV-1; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1360 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 294622; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Boneva, S.; Balbolov, E., Capillary gas chromatography of hydrogenation products of 1,5,9-cyclododecatriene stereoisomers, Chromatographia, 37(5/6), 1993, 277-280.) NIST Spectra nist ri
      1370 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 170 C; CAS no: 294622; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Boneva, S.; Balbolov, E., Capillary gas chromatography of hydrogenation products of 1,5,9-cyclododecatriene stereoisomers, Chromatographia, 37(5/6), 1993, 277-280.) NIST Spectra nist ri
      1378 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 180 C; CAS no: 294622; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Boneva, S.; Balbolov, E., Capillary gas chromatography of hydrogenation products of 1,5,9-cyclododecatriene stereoisomers, Chromatographia, 37(5/6), 1993, 277-280.) NIST Spectra nist ri
      1323.7 (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: 294622; 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
      1362.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 294622; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      1326 (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: 120 C; CAS no: 294622; 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
      1330 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 120 C; CAS no: 294622; 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.) NIST Spectra nist ri
      1325 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 294622; 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.) NIST Spectra nist ri
      1384 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 294622; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
      1497.2 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 150 C; CAS no: 294622; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 150 C; CAS no: 294622; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1516.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 170 C; CAS no: 294622; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 170 C; CAS no: 294622; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
      1549.3 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 190 C; CAS no: 294622; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Capillary chromatography of cyclododecane derivatives, 2000., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column type: Capillary; Start T: 190 C; CAS no: 294622; Active phase: Carbowax 40M; Carrier gas: He; Data type: Kovats RI; Authors: Rudenko, B.A.; Rudenko, G.I., Gas chromatography with open tubular columns of cyclododecane derivatives, J. Anal. Chem. USSR (Engl. Transl.), 60(4), 2005, 345-348, In original 394-397.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1384 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 294622; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri
      1326 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 294622; 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
    • Retention Index (Linear):

      1316 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 294622; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1519 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 294622; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bertoli, A.; Menichini, F.; Noccioli, C.; Morelli, I.; Pistelli, L., Volatile constituents of different organs of Psoralea bituminosa L., Flavour Fragr. J., 19, 2004, 166-171.) NIST Spectra nist ri
      1510 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 294622; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1521 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>5C/min=>220(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 294622; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) 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: 247.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.5±0.8 kJ/mol
Flash Point: 87.6±11.7 °C
Index of Refraction: 1.433
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 14236.96
ACD/KOC (pH 5.5): 32704.21
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 14236.96
ACD/KOC (pH 7.4): 32704.21
Polar Surface Area: 0 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 212.9±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0234  (Modified Grain method)
    MP  (exp database):  60.4 deg C
    BP  (exp database):  247 deg C
    Subcooled liquid VP: 0.05 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1075
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E+000  atm-m3/mole
   Group Method:   1.54E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.821E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  1.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6674
   Biowin2 (Non-Linear Model)     :   0.6499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8272  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4481
   Biowin6 (MITI Non-Linear Model):   0.6235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6041
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.2760
     BioHC Half-Life (days)     : 188.7881

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.67 Pa (0.05 mm Hg)
  Log Koa (Koawin est  ): 4.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-007 
       Octanol/air (Koa) model:  5.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-005 
       Mackay model           :  3.6E-005 
       Octanol/air (Koa) model:  4.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9566 E-12 cm3/molecule-sec
      Half-Life =     0.631 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6513
      Log Koc:  3.814 

 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 = 4.014 (BCF = 1.033e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.4 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.324  hours
    Half-Life from Model Lake :      123.2  hours   (5.135 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.63  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    60.42  percent
    Total to Air:               39.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.21            15.1         1000       
   Water     7.07            360          1000       
   Soil      31.5            720          1000       
   Sediment  60.2            3.24e+003    0          
     Persistence Time: 754 hr




                    

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