Benzene, neopentyl- C11H16 structure

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C11H16 structure
Molecular Formula C11H16
Average mass 148.245 Da
Density 0.9±0.1 g/cm3
Boiling Point 185.5±0.0 °C at 760 mmHg
Flash Point 50.6±0.0 °C
Molar Refractivity 49.7±0.3 cm3
Polarizability 19.7±0.5 10-24cm3
Surface Tension 28.9±3.0 dyne/cm
Molar Volume 171.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      184-185 °C Alfa Aesar
      184-185 °C Alfa Aesar A12941
    • Experimental Flash Point:

      50 °C Alfa Aesar
      50 °C Alfa Aesar
      50 °F (10 °C)
      Alfa Aesar A12941
      50 °C LabNetwork LN00199859
    • Experimental Gravity:

      0.859 g/mL Alfa Aesar A12941
      0.86 g/mL Fluorochem
      0.86 g/l Fluorochem 242566
    • Experimental Refraction Index:

      1.488 Alfa Aesar A12941
  • Miscellaneous
    • Safety:

      10 Alfa Aesar A12941
      3 Alfa Aesar A12941
      43-60 Alfa Aesar A12941
      60 Alfa Aesar A12941
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A12941
      H226 Alfa Aesar A12941
      IRRITANT Matrix Scientific 099687
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A12941
      Warning Alfa Aesar A12941
  • Gas Chromatography
    • Retention Index (Kovats):

      1107 (estimated with error: 55) NIST Spectra mainlib_236762, replib_4433, replib_158157, replib_113917
      1048 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 110 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 1007267; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kovats indices, J. Chromatogr., 253, 1982, 179-198.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1058 (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: 100 C; CAS no: 1007267; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Vodenkova, N.N.; Leol’ko, A.S.; Nesterova, T.N.; Levanova, S.V., Kovats indices and normal boiling points of alkylbenzenes, Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol., 48(10), 2005, 33-39.) NIST Spectra nist ri
      1048 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1007267; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1007267; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Tsibulskaya, I.A., Group identification of organic compounds by gas-chromatographic retention indices and partition coefficients in the hexane-nitromethane system, Zh. Fiz. Khim., 71(2), 1997, 341-346.) NIST Spectra nist ri
    • Retention Index (Linear):

      1040.69 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: -30 C; End T: 240 C; CAS no: 1007267; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1049.08 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: -30 C; End T: 240 C; CAS no: 1007267; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1052.19 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: -30 C; End T: 240 C; CAS no: 1007267; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1048 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 108 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 1007267; Active phase: OV-101; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75.) NIST Spectra nist ri
      1060.23 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: -30 C; End T: 240 C; CAS no: 1007267; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1064.88 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: -30 C; End T: 240 C; CAS no: 1007267; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 8, 1985, 230-242.) NIST Spectra nist ri
      1068.02 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: -30 C; End T: 240 C; CAS no: 1007267; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 8, 1985, 230-242.) 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: 185.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.4±0.8 kJ/mol
Flash Point: 50.6±0.0 °C
Index of Refraction: 1.490
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1477.40
ACD/KOC (pH 5.5): 6461.38
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1477.40
ACD/KOC (pH 7.4): 6461.38
Polar Surface Area: 0 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 171.8±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) = 4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 190.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): -16.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.721 (Mean VP of Antoine & Grain methods)
 BP (exp database): 186 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 13.66
 log Kow used: 4.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13.266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.85E-002 atm-m3/mole
 Group Method: 3.01E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.030E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.39 (KowWin est)
 Log Kaw used: -0.121 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.511
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6758
 Biowin2 (Non-Linear Model) : 0.8259
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6066 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4168 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3253
 Biowin6 (MITI Non-Linear Model): 0.3056
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1176
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.1770
 BioHC Half-Life (days) : 15.0318

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 87.5 Pa (0.656 mm Hg)
 Log Koa (Koawin est ): 4.511
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.43E-008 
 Octanol/air (Koa) model: 7.96E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.24E-006 
 Mackay model : 2.74E-006 
 Octanol/air (Koa) model: 6.37E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.4957 E-12 cm3/molecule-sec
 Half-Life = 1.647 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.759 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.99E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2107
 Log Koc: 3.324 

 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 = 2.683 (BCF = 482)
 log Kow used: 4.39 (estimated)

 Volatilization from Water:
 Henry LC: 0.0301 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.266 hours
 Half-Life from Model Lake : 115.9 hours (4.829 days)

 Removal In Wastewater Treatment:
 Total removal: 94.15 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 31.95 percent
 Total to Air: 62.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.95 39.5 1000 
 Water 14.9 900 1000 
 Soil 71.4 1.8e+003 1000 
 Sediment 8.71 8.1e+003 0 
 Persistence Time: 523 hr




 

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