ChemSpider 2D Image | Bromocyclohexane | C6H11Br

Bromocyclohexane

  • Molecular FormulaC6H11Br
  • Average mass163.055 Da
  • Monoisotopic mass162.004410 Da
  • ChemSpider ID7672

More details:



Featured data source



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

108-85-0 [RN]
1-Bromocyclohexane
203-622-2 [EINECS]
Bromcyclohexan [German] [ACD/IUPAC Name]
Bromocyclohexane [ACD/IUPAC Name]
Bromocyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, bromo- [ACD/Index Name]
monobromocyclohexane
bromocicloexano [Portuguese]
Bromo-cyclohexane
More...

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

135194_ALDRICH [DBID]
AI3-28585 [DBID]
MFCD00003819 [DBID]
NSC 11207 [DBID]
NSC11207 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      26-37 Alfa Aesar 31031, A11593
      36/37/38 Alfa Aesar 31031, A11593
      H315-H319-H335 Alfa Aesar 31031, A11593
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar 31031, A11593
      Safety glasses, adequate ventilation. If gloves arerequired, use rubber. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 31031, A11593
      WARNING: Irritates lungs, eyes, skin Alfa Aesar 31031, A11593
  • Gas Chromatography
    • Retention Index (Kovats):

      977 (estimated with error: 62) NIST Spectra mainlib_227791, replib_5975, replib_107318, replib_158923
      1009 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 108850; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices of the halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 389, 1987, 240-244., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 108850; Active phase: Apolane; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 361, 1986, 57-61.) NIST Spectra nist ri
      1023 (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: 108850; 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
      1288 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 in; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 108850; Active phase: Carbowax 20M; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 361, 1986, 57-61.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1023 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108850; 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
      970.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 108850; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      969 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; CAS no: 108850; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Normal alkane 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
    • Retention Index (Linear):

      969 (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: 108850; 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
      984 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 108850; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri
      1303 (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: 108850; 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: 1.4±0.1 g/cm3
Boiling Point: 161.1±9.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 62.8±0.0 °C
Index of Refraction: 1.499
Molar Refractivity: 35.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.93
ACD/KOC (pH 5.5): 1374.17
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.93
ACD/KOC (pH 7.4): 1374.17
Polar Surface Area: 0 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 120.8±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) =  3.45
    Log Kow (Exper. database match) =  3.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -56.5 deg C
    BP  (exp database):  166.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  122.6
       log Kow used: 3.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  828 mg/L (25 deg C)
        Exper. Ref:  MUELLER,M & KLEIN,W (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  512.9 mg/L
    Wat Sol (Exper. database match) =  828.00
       Exper. Ref:  MUELLER,M & KLEIN,W (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-002  atm-m3/mole
   Group Method:   3.62E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.358E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (exp database)
  Log Kaw used:  -0.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6237
   Biowin2 (Non-Linear Model)     :   0.0230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8678  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4349
   Biowin6 (MITI Non-Linear Model):   0.1565
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6345
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  303 Pa (2.27 mm Hg)
  Log Koa (Koawin est  ): 3.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-009 
       Octanol/air (Koa) model:  6.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.58E-007 
       Mackay model           :  7.93E-007 
       Octanol/air (Koa) model:  4.94E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1179 E-12 cm3/molecule-sec
      Half-Life =     1.748 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.980 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.75E-007 (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]:
  Total Kb for pH > 8 at 25 deg C :  6.528E-012  L/mol-sec
  Kb Half-Life at pH 8: 3.365E+009  years  
  Kb Half-Life at pH 7: 3.365E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.764 (BCF = 58.08)
       log Kow used: 3.20 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00362 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.51  hours
    Half-Life from Model Lake :      123.5  hours   (5.148 days)

 Removal In Wastewater Treatment:
    Total removal:              60.97  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     5.39  percent
    Total to Air:               55.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.18            42           1000       
   Water     24.1            360          1000       
   Soil      66.1            720          1000       
   Sediment  0.591           3.24e+003    0          
     Persistence Time: 265 hr




                    

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