2,5-Hexanediol C6H14O2 structure

C6H14O2 structure
Molecular Formula C6H14O2
Average mass 118.174 Da
Density 1.0±0.1 g/cm3
Boiling Point 213.4±8.0 °C at 760 mmHg
Flash Point 101.7±0.0 °C
Molar Refractivity 32.8±0.3 cm3
Polarizability 13.0±0.5 10-24cm3
Surface Tension 34.6±3.0 dyne/cm
Molar Volume 123.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar B25470
      26-36/37 Alfa Aesar B25470
      GHS07 Biosynth W-106994
      H302; H315; H319; H335 Biosynth W-106994
      H302-H315-H319-H335 Alfa Aesar B25470
      P261; P305+P351+P338 Biosynth W-106994
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B25470
      Warning Alfa Aesar B25470
      Warning Biosynth W-106994
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B25470
  • Gas Chromatography
    • Retention Index (Kovats):

      942 (estimated with error: 41) NIST Spectra mainlib_2039, replib_20411, replib_197022
    • Retention Index (Normal Alkane):

      907 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 30C=>55C/min=>85C=>1C/min=>145C=>3C/min=>250C; CAS no: 2935446; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Guyot, C.; Bouseta, A.; Scheirman, V.; Collin, S., Floral origin markers of chestnut and lime tree honeys, J. Agric. Food Chem., 46, 1998, 625-633.) NIST Spectra nist ri
      942 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 250 C; CAS no: 2935446; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
    • Retention Index (Linear):

      1853 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 2935446; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Wu, Y.; Osajima, Y., Aroma compounds from aqueous solution of Haze (Rhus succedanea) honey determined by adsorptive column chromatography, J. Agric. Food Chem., 44, 1996, 3913-3918.) 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: 213.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.3±6.0 kJ/mol
Flash Point: 101.7±0.0 °C
Index of Refraction: 1.445
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.08
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.08
Polar Surface Area: 40 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 123.3±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) = 0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 198.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): -10.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0103 (Modified Grain method)
 MP (exp database): 43 deg C
 BP (exp database): 218 deg C
 Subcooled liquid VP: 0.0149 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.024e+004
 log Kow used: 0.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5.6313e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.06E-007 atm-m3/mole
 Group Method: 6.14E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.296E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.62 (KowWin est)
 Log Kaw used: -4.780 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.400
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0087
 Biowin2 (Non-Linear Model) : 0.9725
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2580 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9361 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6812
 Biowin6 (MITI Non-Linear Model): 0.8606
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6627
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.99 Pa (0.0149 mm Hg)
 Log Koa (Koawin est ): 5.400
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.51E-006 
 Octanol/air (Koa) model: 6.17E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.45E-005 
 Mackay model : 0.000121 
 Octanol/air (Koa) model: 4.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.1441 E-12 cm3/molecule-sec
 Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.372 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.77E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.62 (estimated)

 Volatilization from Water:
 Henry LC: 4.06E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1569 hours (65.37 days)
 Half-Life from Model Lake : 1.721E+004 hours (716.9 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.97 12.7 1000 
 Water 40.8 208 1000 
 Soil 57.1 416 1000 
 Sediment 0.0733 1.87e+003 0 
 Persistence Time: 251 hr




 

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