1,1′-Bi(cyclohexyl) C12H22 structure

C12H22 structure
Molecular Formula C12H22
Average mass 166.303 Da
Density 0.9±0.1 g/cm3
Boiling Point 239.0±0.0 °C at 760 mmHg
Flash Point 92.2±0.0 °C
Molar Refractivity 53.4±0.3 cm3
Polarizability 21.2±0.5 10-24cm3
Surface Tension 32.9±3.0 dyne/cm
Molar Volume 186.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13481
      GHS09 Biosynth W-109341
      H400 Biosynth W-109341
      IRRITANT Matrix Scientific 007512
      P273 Biosynth W-109341
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth W-109341
  • Gas Chromatography
    • Retention Index (Kovats):

      1341 (estimated with error: 39) NIST Spectra mainlib_231643, replib_118756, replib_107707, replib_6218
      1313 (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: 92513; 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
      1324 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 92513; Active phase: SE-30; Data type: Kovats RI; Authors: Shlyakhov, A.F.; Anvaer, B.I.; Zolotareva, O.V.; Romina, N.N.; Novikova, N.V.; Koreshkova, R.I., On the possibility of group indentification of hydrocarbons by gas chromatography from temperature coefficients of retention indices, Zh. Anal. Khim., 30, 1975, 788-792.) NIST Spectra nist ri
      1284 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 92513; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Antheaume, J.; Guiochon, G., Application de la chromatographie en phase gazeuse a l’etude de la composition des fractions moyennes d’un brut petrolier, Bull. Soc. Chim. Fr., 2, 1965, 298-307., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 92513; Active phase: SE-30; Data type: Kovats RI; Authors: Antheaume, J.; Guiochon, G., Application de la chromatographie en phase gazeuse a l’etude de la composition des fractions moyennes d’un brut petrolier, Bull. Soc. Chim. Fr., 2, 1965, 298-307.) NIST Spectra nist ri
      1327 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 92513; Active phase: Apiezon L; Data type: Kovats RI; Authors: Besson, R.; Gaumann, T., Indices de retention de cycloalcanes, cycloalcenes, bicycloalkyles, cycloalkyl-cycloalcenyles et bicycloalcenyles en chromatographie en phase gazeuse, Helv. Chim. Acta, 56(3), 1973, 1159-1164., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 92513; Active phase: SE-30; Data type: Kovats RI; Authors: Antheaume, J.; Guiochon, G., Application de la chromatographie en phase gazeuse a l’etude de la composition des fractions moyennes d’un brut petrolier, Bull. Soc. Chim. Fr., 2, 1965, 298-307.) NIST Spectra nist ri
      1309 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 92513; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Mitra, G.D.; Mohan, G.; Sinha, A., Gas chromatographic analysis of complex hydrocarbon mixtures, J. Chromatogr. A, 91, 1974, 633-648.) NIST Spectra nist ri
      1295 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 92513; Active phase: Squalane; Data type: Kovats RI; Authors: Besson, R.; Gaumann, T., Indices de retention de cycloalcanes, cycloalcenes, bicycloalkyles, cycloalkyl-cycloalcenyles et bicycloalcenyles en chromatographie en phase gazeuse, Helv. Chim. Acta, 56(3), 1973, 1159-1164.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1298 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.249 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 300 C; CAS no: 92513; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Woerdenbag, H.J.; Windono, T.; Bos, R.; Riswan, S.; Quax, W.J., Composition of the essential oils of Kaempferia rotunda L. and Kaempferia angustifolia Roscoe rhizomes from Indonesia, Flavour Fragr. J., 19, 2004, 145-148.) NIST Spectra nist ri
    • Retention Index (Linear):

      1304.39 (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: 15 K/min; Start T: 35 C; End T: 320 C; End time: 10 min; CAS no: 92513; Active phase: Ultra-1; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Richmond, R.; Pombo-Villar, E., Short communication. Gas chromatography-mass spectrometry coupled with pseudo-Sadtler retention indices, for the identification of components in the essential oil of Curcuma longa L., J. Chromatogr. A, 760, 1997, 303-308.) NIST Spectra nist ri
      1312 (Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=;10C/min =;200C or 250C (60min); CAS no: 92513; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1293.1 (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 K/min; Start T: 40 C; End T: 310 C; CAS no: 92513; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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 K/min; Start T: 40 C; End T: 310 C; CAS no: 92513; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1301.2 (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: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 5 min; CAS no: 92513; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 5 min; CAS no: 92513; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1301.5 (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: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 92513; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 92513; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1307.8 (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: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 92513; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 92513; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1420 (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: 92513; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 239.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.7±0.8 kJ/mol
Flash Point: 92.2±0.0 °C
Index of Refraction: 1.484
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5643.65
ACD/KOC (pH 5.5): 16863.93
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5643.65
ACD/KOC (pH 7.4): 16863.93
Polar Surface Area: 0 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 186.6±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) = 5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 222.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): -8.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0809 (Mean VP of Antoine & Grain methods)
 MP (exp database): 4 deg C
 BP (exp database): 238 deg C
 VP (exp database): 1.08E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.183
 log Kow used: 5.86 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.40128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.16E-001 atm-m3/mole
 Group Method: 2.56E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.674E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.86 (KowWin est)
 Log Kaw used: 1.401 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.459
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6684
 Biowin2 (Non-Linear Model) : 0.6564
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8316 (weeks )
 Biowin4 (Primary Survey Model) : 3.6078 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4395
 Biowin6 (MITI Non-Linear Model): 0.4578
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2851
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.4319
 BioHC Half-Life (days) : 27.0327

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 14.4 Pa (0.108 mm Hg)
 Log Koa (Koawin est ): 4.459
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.08E-007 
 Octanol/air (Koa) model: 7.06E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.52E-006 
 Mackay model : 1.67E-005 
 Octanol/air (Koa) model: 5.65E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.3506 E-12 cm3/molecule-sec
 Half-Life = 0.501 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.012 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.21E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6250
 Log Koc: 3.796 

 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 = 3.814 (BCF = 6522)
 log Kow used: 5.86 (estimated)

 Volatilization from Water:
 Henry LC: 0.616 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.317 hours
 Half-Life from Model Lake : 122.5 hours (5.104 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.46 percent
 Total biodegradation: 0.21 percent
 Total sludge adsorption: 59.96 percent
 Total to Air: 39.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.18 12 1000 
 Water 8.6 360 1000 
 Soil 39.2 720 1000 
 Sediment 51 3.24e+003 0 
 Persistence Time: 646 hr




 

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