ChemSpider 2D Image | Methylenecyclohexane | C7H12

Methylenecyclohexane

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID13846

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1-Methylenecyclohexane
214-752-4 [EINECS]
Cyclohexane, methylene- [ACD/Index Name]
Methylencyclohexan [German] [ACD/IUPAC Name]
METHYLENE CYCLOHEXANE
Methylenecyclohexane [ACD/IUPAC Name] [Wiki]
Méthylènecyclohexane [French] [ACD/IUPAC Name]
methylidenecyclohexane
1192-37-6 [RN]
MFCD00001661 [MDL number]

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

111015_ALDRICH [DBID]
NSC 73918 [DBID]
NSC73918 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      IRRITANT Matrix Scientific 098231
      Safety glasses, good ventilation. Remove sources of igntion from the working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      786 (estimated with error: 39) NIST Spectra mainlib_235403, replib_152878, replib_19641
      744 (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: 1192376; 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: 1192376; 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
      750 (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: 1192376; 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., 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: 1192376; 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: 1192376; 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
      745 (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: 1192376; 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., 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: 1192376; 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
      750.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 55 m; Column type: Capillary; Start T: 100 C; CAS no: 1192376; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Anders, G.; Anders, K.; Engewald, W., Identification of non-branched alkenylcycloalkanes with a terminal double bond from retention index increments, Chromatographia, 20(2), 1985, 83-86.) NIST Spectra nist ri
      758 (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: 1192376; 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
      745.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 64 m; Column type: Capillary; Start T: 80 C; CAS no: 1192376; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Albaiges, J.; Guardino, X., Gas chromatographic-mass spectrometric identification of alkylcyclohexanes and cyclohexenes, Chromatographia, 13(12), 1980, 755-762.) NIST Spectra nist ri
      737.8 (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: 1192376; 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
      743 (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: 1192376; 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
      754.1 (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: 1192376; 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
      759.3 (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: 100 C; CAS no: 1192376; 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
      737.5 (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: 1192376; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Albaiges, J.; Guardino, X., Gas chromatographic-mass spectrometric identification of alkylcyclohexanes and cyclohexenes, Chromatographia, 13(12), 1980, 755-762.) NIST Spectra nist ri
      726 (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: 1192376; 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
      732 (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: 1192376; 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
      736 (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: 1192376; 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 type: Capillary; Start T: 70 C; CAS no: 1192376; 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
      741 (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: 1192376; 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):

      723.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 1192376; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      752.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 1192376; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      739 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1192376; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas Chromatographic Retention Indices of Unsaturated and Saturated Hydrocarbons found by Molecular Dynamics, Z. Anal. Chem., 55(10), 2000, 1091-1097, In original 1091-1097.) NIST Spectra nist ri
      738 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1192376; 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
      745 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1192376; 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):

      731 (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: 1192376; 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
      741.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 1192376; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) 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: 102.5±0.0 °C at 760 mmHg
Vapour Pressure: 38.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.8±0.8 kJ/mol
Flash Point: -6.7±0.0 °C
Index of Refraction: 1.444
Molar Refractivity: 31.9±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.16
ACD/KOC (pH 5.5): 1281.64
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.16
ACD/KOC (pH 7.4): 1281.64
Polar Surface Area: 0 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 23.9±5.0 dyne/cm
Molar Volume: 120.4±5.0 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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  39  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -106.7 deg C
    BP  (exp database):  102.5 deg C
    VP  (exp database):  4.02E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.13
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-001  atm-m3/mole
   Group Method:   1.09E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.638E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  0.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7018
   Biowin2 (Non-Linear Model)     :   0.8379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5370
   Biowin6 (MITI Non-Linear Model):   0.7289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0890
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9203
     BioHC Half-Life (days)     :   8.3240

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.36E+003 Pa (40.2 mm Hg)
  Log Koa (Koawin est  ): 2.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-010 
       Octanol/air (Koa) model:  1.5E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-008 
       Mackay model           :  4.48E-008 
       Octanol/air (Koa) model:  1.2E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9368 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.215 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 3.25E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 2.062 (BCF = 115.2)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.109 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.006  hours
    Half-Life from Model Lake :       93.2  hours   (3.883 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.82  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     8.37  percent
    Total to Air:               89.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.27            3.78         1000       
   Water     63.9            360          1000       
   Soil      28.4            720          1000       
   Sediment  3.41            3.24e+003    0          
     Persistence Time: 96.1 hr




                    

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