3-Ethylcyclopentanone C7H12O structure – Flashcards

Flashcard maker : Chloe Barnes

C7H12O structure
Molecular Formula C7H12O
Average mass 112.170 Da
Density 0.9±0.1 g/cm3
Boiling Point 163.5±8.0 °C at 760 mmHg
Flash Point 45.8±10.7 °C
Molar Refractivity 32.5±0.3 cm3
Polarizability 12.9±0.5 10-24cm3
Surface Tension 28.6±3.0 dyne/cm
Molar Volume 122.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      171 °C Alfa Aesar B20432
    • Experimental Flash Point:

      31 °C Alfa Aesar
      31 °F (-0.5556 °C)
      Alfa Aesar B20432
  • Miscellaneous
    • Safety:

      10 Alfa Aesar B20432
      3 Alfa Aesar B20432
      60 Alfa Aesar B20432
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B20432
      H226 Alfa Aesar B20432
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar B20432
      Warning Alfa Aesar B20432
  • Gas Chromatography
    • Retention Index (Kovats):

      931 (estimated with error: 57) NIST Spectra mainlib_113792
    • Retention Index (Normal Alkane):

      923 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=> 5C/min => 200C =>20C/min =>250C (5min); CAS no: 10264558; Active phase: DB-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Ruiz, J., Study of the effect of different fiber coatings and extraction conditions on dry cured ham volatile compounds extracted by solid-phase microextraction (SPME), Talanta, 64, 2004, 458-466., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=>5C/min=>200C=>20C/min=>250C(5min); CAS no: 10264558; Active phase: HP-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J., Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham, J. Sci. Food Agric., 84, 2004, 1364-1370.) NIST Spectra nist ri
      959 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 280 C; End time: 4 min; Start time: 2 min; CAS no: 10264558; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dhanda, J.S.; Pegg, R.B.; Shand, P.J., Saskatchewan specialty livestock value-added program – Saskatchewan agri-food innovation fund (AFIF) Project #98000016, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      965 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 0 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 10264558; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Cooper, S.L.; Enser, M.; Mottram, D.S.; Sinclair, L.A.; Wilkinson, R.G.; Wood, J.D., Dietary manipulation of fatty acid composition in lamb meat and its effect on the volatile aroma compounds of grilled lamb, Meat Sci., 69, 2005, 233-242.) NIST Spectra nist ri
      975 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; End time: 10 min; Start time: 3 min; CAS no: 10264558; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oruna-Concha, M.J.; Duckham, S.C.; Ames, J.M., Comparison of volatile compounds isolated from the skin and flesh of four potato cultivars after baking, J. Agric. Food Chem., 49, 2001, 2414-2421.) NIST Spectra nist ri
      967 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 10264558; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159.) 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: 163.5±8.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 45.8±10.7 °C
Index of Refraction: 1.442
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.91
ACD/KOC (pH 5.5): 108.69
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.91
ACD/KOC (pH 7.4): 108.69
Polar Surface Area: 17 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 122.8±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) = 1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 168.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): -20.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.26 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5142
 log Kow used: 1.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9472.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.79E-005 atm-m3/mole
 Group Method: 2.18E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.487E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.54 (KowWin est)
 Log Kaw used: -2.557 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.097
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7010
 Biowin2 (Non-Linear Model) : 0.7237
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9288 (weeks )
 Biowin4 (Primary Survey Model) : 3.6637 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6176
 Biowin6 (MITI Non-Linear Model): 0.7595
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0700
 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): 275 Pa (2.06 mm Hg)
 Log Koa (Koawin est ): 4.097
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.09E-008 
 Octanol/air (Koa) model: 3.07E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.95E-007 
 Mackay model : 8.74E-007 
 Octanol/air (Koa) model: 2.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.6122 E-12 cm3/molecule-sec
 Half-Life = 0.848 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.177 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.34E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 25.71
 Log Koc: 1.410 

 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 = 0.488 (BCF = 3.08)
 log Kow used: 1.54 (estimated)

 Volatilization from Water:
 Henry LC: 2.18E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 29.53 hours (1.23 days)
 Half-Life from Model Lake : 410.9 hours (17.12 days)

 Removal In Wastewater Treatment:
 Total removal: 3.16 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.87 percent
 Total to Air: 1.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.55 20.4 1000 
 Water 37.6 360 1000 
 Soil 59.7 720 1000 
 Sediment 0.0914 3.24e+003 0 
 Persistence Time: 357 hr




 

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