1,3-Cyclohexanedione C6H8O2 structure – Flashcards

Flashcard maker : Jacob Patel
C6H8O2 structure
Molecular Formula C6H8O2
Average mass 112.127 Da
Density 1.1±0.1 g/cm3
Boiling Point 235.1±23.0 °C at 760 mmHg
Flash Point 85.7±19.6 °C
Molar Refractivity 27.9±0.3 cm3
Polarizability 11.1±0.5 10-24cm3
Surface Tension 40.6±3.0 dyne/cm
Molar Volume 99.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      101-105 °C SynQuest
      105 °C TCI C0682
      106 °C TCI A5581
      101-105 °C Alfa Aesar
      102-105 °C Merck Millipore 3358, 820367
      103 °C Jean-Claude Bradley Open Melting Point Dataset 604
      105.5 °C Jean-Claude Bradley Open Melting Point Dataset 19760
      101-105 °C Matrix Scientific
      101-105 °C Alfa Aesar A11109
      101-105 °C Matrix Scientific 075030
      101-105 °C SynQuest 63108, 2218-1-X3
      101-105 °C Oakwood
      103-105 °C LabNetwork LN00174285
    • Experimental LogP:

      -0.886 Vitas-M STL145900
    • Experimental Flash Point:

    • Experimental Gravity:

      1.1 g/mL Alfa Aesar A11109
      1.1 g/mL SynQuest 2218-1-X3
      1.1 g/mL Oakwood
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      105 °C TCI
      106 °C TCI
      105 °C TCI C0682
      106 °C TCI A5581
  • Miscellaneous
    • Appearance:

      white powder Novochemy
    • Safety:

      20/21/36/37/39 Novochemy
      22 Alfa Aesar A11109
      36 Alfa Aesar A11109
      36/37/38 Novochemy
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11109
      GHS07; GHS09 Novochemy
      H302 Alfa Aesar A11109
      H332; H403 Novochemy
      Harmful/Irritant/Keep Cold SynQuest 2218-1-X3, 63108
      IRRITANT Matrix Scientific 075030
      P264-P270-P301+P312-P330-P501a Alfa Aesar A11109
      P309+P311; P211; P242 Novochemy
      R22 Novochemy
      Warning Alfa Aesar A11109
      Warning Novochemy
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A11109
      Xn Abblis Chemicals AB1002007
  • Gas Chromatography
    • Retention Index (Kovats):

      1062 (estimated with error: 57) NIST Spectra mainlib_233570, replib_157621

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

Density: 1.1±0.1 g/cm3
Boiling Point: 235.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 85.7±19.6 °C
Index of Refraction: 1.474
Molar Refractivity: 27.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.46
ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 34 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 99.4±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) = 0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 213.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 21.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0419 (Modified Grain method)
 MP (exp database): 105.5 deg C
 Subcooled liquid VP: 0.257 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): 4.585e+004
 log Kow used: 0.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.95E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.348E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.43 (KowWin est)
 Log Kaw used: -6.098 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.528
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7078
 Biowin2 (Non-Linear Model) : 0.6249
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9064 (weeks )
 Biowin4 (Primary Survey Model) : 3.6415 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6929
 Biowin6 (MITI Non-Linear Model): 0.8701
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4278
 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): 34.3 Pa (0.257 mm Hg)
 Log Koa (Koawin est ): 6.528
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.75E-008 
 Octanol/air (Koa) model: 8.28E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.16E-006 
 Mackay model : 7E-006 
 Octanol/air (Koa) model: 6.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.8912 E-12 cm3/molecule-sec
 Half-Life = 1.816 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.787 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.08E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.387
 Log Koc: 0.142 

 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: 0.43 (estimated)

 Volatilization from Water:
 Henry LC: 1.95E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.179E+004 hours (1325 days)
 Half-Life from Model Lake : 3.469E+005 hours (1.446E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.409 43.6 1000 
 Water 38.5 360 1000 
 Soil 61 720 1000 
 Sediment 0.0723 3.24e+003 0 
 Persistence Time: 549 hr
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