p-Diacetylbenzene C10H10O2 structure

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C10H10O2 structure
Molecular Formula C10H10O2
Average mass 162.185 Da
Density 1.1±0.1 g/cm3
Boiling Point 300.1±25.0 °C at 760 mmHg
Flash Point 112.1±20.2 °C
Molar Refractivity 46.3±0.3 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 37.6±3.0 dyne/cm
Molar Volume 152.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      113 °C TCI D0066
      112 °C Jean-Claude Bradley Open Melting Point Dataset 14098, 18707
      111 °C Biosynth J-503972
      111-113 °C LabNetwork LN01318771
      111-113 °C FooDB FDB004380
    • Experimental Boiling Point:

      300.1 °C Biosynth J-503972
    • Experimental Gravity:

      112.1 g/mL Biosynth J-503972
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      113 °C TCI
      113 °C TCI D0066
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      GHS07; GHS09 Novochemy
      H304; H403 Novochemy
      Irritant SynQuest 2618-1-11
      P309+P311; P211; P242 Novochemy
      R22 Novochemy
      Warning Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      1378 (estimated with error: 57) NIST Spectra mainlib_232247, replib_161066, replib_5892
    • Retention Index (Normal Alkane):

      1451 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 30 C; End T: 230 C; CAS no: 1009616; Active phase: SPB-5; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Sebastian, I.; Viallon-Fernandez, C.; Berge, P.; Berdague, J.-L., Analysis of the volatile fraction of lamb fat tissue: influence of the type of feeding, Sciences des Aliments, 23, 2003, 497-511.) NIST Spectra nist ri
    • Retention Index (Linear):

      1470 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 1 mm; Column length: 0.32 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 30 C; End T: 180 C; Start time: 5 min; CAS no: 1009616; Active phase: DB-5; Carrier gas: H2; Data type: Linear RI; Authors: Guichard, E.; Souty, M., Comparison of the relative quantities of aroma compounds found in fresh apricot (Prunus armeniaca) from six different varieties, Z. Lebensm. Unters. Forsch., 186, 1988, 301-307.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 300.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 112.1±20.2 °C
Index of Refraction: 1.519
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.36
ACD/KOC (pH 5.5): 130.84
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.36
ACD/KOC (pH 7.4): 130.84
Polar Surface Area: 34 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 152.5±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) = 1.35
 Log Kow (Exper. database match) = 1.34
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 263.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): 54.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00191 (Modified Grain method)
 MP (exp database): 111-113 deg C
 Subcooled liquid VP: 0.0134 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): 4796
 log Kow used: 1.34 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 24779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.79E-008 atm-m3/mole
 Group Method: 2.23E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.499E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.34 (exp database)
 Log Kaw used: -6.136 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.476
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6840
 Biowin2 (Non-Linear Model) : 0.4501
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7958 (weeks )
 Biowin4 (Primary Survey Model) : 3.5693 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4988
 Biowin6 (MITI Non-Linear Model): 0.5074
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4886
 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): 1.79 Pa (0.0134 mm Hg)
 Log Koa (Koawin est ): 7.476
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.68E-006 
 Octanol/air (Koa) model: 7.35E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.06E-005 
 Mackay model : 0.000134 
 Octanol/air (Koa) model: 0.000587 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.9532 E-12 cm3/molecule-sec
 Half-Life = 11.221 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.75E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 12.9
 Log Koc: 1.111 

 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 = -0.508 (BCF = 0.3103)
 log Kow used: 1.34 (expkow database)

 Volatilization from Water:
 Henry LC: 2.23E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.344E+004 hours (1393 days)
 Half-Life from Model Lake : 3.649E+005 hours (1.52E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 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 0.45 269 1000 
 Water 31.6 360 1000 
 Soil 67.8 720 1000 
 Sediment 0.0699 3.24e+003 0 
 Persistence Time: 612 hr


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