Chlorocyclohexane C6H11Cl structure

Flashcard maker : Kolby Cobb

C6H11Cl structure
Molecular Formula C6H11Cl
Average mass 118.604 Da
Density 1.0┬▒0.1 g/cm3
Boiling Point 142.0┬▒0.0 °C at 760 mmHg
Flash Point 28.9┬▒0.0 °C
Molar Refractivity 32.6┬▒0.4 cm3
Polarizability 12.9┬▒0.5 10-24cm3
Surface Tension 27.7┬▒5.0 dyne/cm
Molar Volume 121.0┬▒5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -44 ┬░C Alfa Aesar
      -44 ┬░C Jean-Claude Bradley Open Melting Point Dataset 13507, 19605, 6626
      -44 ┬░C Alfa Aesar L04349
      -44 ┬░C LabNetwork LN00239523
    • Experimental Boiling Point:

      141-143 ┬░C Alfa Aesar
      141-143 ┬░C Alfa Aesar L04349
      142 ┬░C (Literature) LabNetwork LN00239523
    • Experimental Flash Point:

      28 ┬░C Alfa Aesar
      28 ┬░C Alfa Aesar
      28 ┬░F (-2.2222 ┬░C)
      Alfa Aesar L04349
      32 ┬░C LabNetwork LN00239523
    • Experimental Gravity:

      20 g/mL Merck Millipore 3080
      20 g/l Merck Millipore 3080, 820287
      1 g/mL Alfa Aesar L04349
    • Experimental Refraction Index:

      1.462 Alfa Aesar L04349
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar L04349
      26-37 Alfa Aesar L04349
      26-37-60 Alfa Aesar L04349
      3 Alfa Aesar L04349
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L04349
      H226-H315-H319-H335 Alfa Aesar L04349
      IRRITANT Alfa Aesar L04349
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L04349
      Warning Alfa Aesar L04349
  • Gas Chromatography
    • Retention Index (Kovats):

      886 (estimated with error: 72) NIST Spectra mainlib_229000, replib_152553, replib_374237, replib_2079
      905 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 542187; Active phase: SE-30; Carrier gas: Ar; Substrate: Gas Chrom Q (80-100 mesh); Data type: Kovats RI; Authors: Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelfluchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 33, 1984, 6-9.) NIST Spectra nist ri
      918 (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: 542187; 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: 542187; 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
      922 (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: 542187; 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
      1173 (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: 542187; 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):

      867 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; CAS no: 542187; Active phase: OV-101; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Chromatographic Identification of Cyclohexane Chlorination Products by an Additive Scheme for the Prediction of Retention Indices, Chromatographia, 70(5/6), 2009, 839-849.) NIST Spectra nist ri
      870 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; CAS no: 542187; Active phase: OV-101; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Chromatographic Identification of Cyclohexane Chlorination Products by an Additive Scheme for the Prediction of Retention Indices, Chromatographia, 70(5/6), 2009, 839-849.) NIST Spectra nist ri
      871 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; CAS no: 542187; Active phase: OV-101; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Chromatographic Identification of Cyclohexane Chlorination Products by an Additive Scheme for the Prediction of Retention Indices, Chromatographia, 70(5/6), 2009, 839-849.) NIST Spectra nist ri
      874 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 542187; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Reciprocally Unambiguous Conformity Between GC Retention Indices and Boiling Points within Two- and Multidimensional Taxonomic Groups of Organic Compounds, J. Hi. Res. Chromatogr., 21(10), 1998, 565-568, In original 565-568., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 542187; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 542187; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri
      922 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 542187; 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
      878.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 542187; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      880.8 (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: 542187; 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
      891.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C ^ 5 0C/min -> 100 0C ^ 25 0C/min -> 240 0C; CAS no: 542187; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wahl, H.G.; Hoffmann, A.; Luft, D.; Liebich, H.M., Analysis of volatile organic compounds in human urine by headspace gas chromatography-mass spectrometry with a multipurpose sampler, J. Chromatogr. A, 847, 1999, 117-125.) NIST Spectra nist ri
    • Retention Index (Linear):

      867 (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: 542187; 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
      888 (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: 542187; 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
      1163 (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: 542187; 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: 1.0┬▒0.1 g/cm3
Boiling Point: 142.0┬▒0.0 °C at 760 mmHg
Vapour Pressure: 7.1┬▒0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.4┬▒3.0 kJ/mol
Flash Point: 28.9┬▒0.0 °C
Index of Refraction: 1.451
Molar Refractivity: 32.6┬▒0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.80
ACD/KOC (pH 5.5): 1219.37
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.80
ACD/KOC (pH 7.4): 1219.37
Polar Surface Area: 0 Å2
Polarizability: 12.9┬▒0.5 10-24cm3
Surface Tension: 27.7┬▒5.0 dyne/cm
Molar Volume: 121.0┬▒5.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 133.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): -57.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.8 (Mean VP of Antoine & Grain methods)
 MP (exp database): -44 deg C
 BP (exp database): 142 deg C
 VP (exp database): 6.73E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 138.2
 log Kow used: 3.36 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 500 mg/L (25 deg C)
 Exper. Ref: CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 713.56 mg/L
 Wat Sol (Exper. database match) = 500.00
 Exper. Ref: CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.49E-002 atm-m3/mole
 Group Method: 4.77E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.550E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.36 (KowWin est)
 Log Kaw used: -0.215 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.575
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5797
 Biowin2 (Non-Linear Model) : 0.3709
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7639 (weeks )
 Biowin4 (Primary Survey Model) : 3.5760 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4715
 Biowin6 (MITI Non-Linear Model): 0.3812
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2608
 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): 897 Pa (6.73 mm Hg)
 Log Koa (Koawin est ): 3.575
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.34E-009 
 Octanol/air (Koa) model: 9.23E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.21E-007 
 Mackay model : 2.67E-007 
 Octanol/air (Koa) model: 7.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.1816 E-12 cm3/molecule-sec
 Half-Life = 1.730 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.764 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.94E-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 : 5.633E-016 L/mol-sec
 Kb Half-Life at pH 8: 3.899E+013 years 
 Kb Half-Life at pH 7: 3.899E+014 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.884 (BCF = 76.59)
 log Kow used: 3.36 (estimated)

 Volatilization from Water:
 Henry LC: 0.0149 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.154 hours
 Half-Life from Model Lake : 103.9 hours (4.33 days)

 Removal In Wastewater Treatment:
 Total removal: 85.95 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 5.95 percent
 Total to Air: 79.95 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 14.9 41.5 1000 
 Water 33.8 360 1000 
 Soil 50.2 720 1000 
 Sediment 1.13 3.24e+003 0 
 Persistence Time: 184 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member