Home Page Flashcards P-ETHYLACETOPHENONE C10H12O structure - Flashcards

P-ETHYLACETOPHENONE C10H12O structure – Flashcards

Flashcard maker : Millie Miller

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₀H₁₂O
Average mass	148.202 Da
Density	1.0±0.1 g/cm³
Boiling Point	239.6±19.0 °C at 760 mmHg
Flash Point	90.6±0.0 °C
Molar Refractivity	45.8±0.3 cm³
Polarizability	18.2±0.5 10^-24cm³
Surface Tension	33.2±3.0 dyne/cm
Molar Volume	153.8±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -20.6 °C Jean-Claude Bradley Open Melting Point Dataset 18749
  
  -21 °C Biosynth W-100228
  
  -20.6 °C LabNetwork LN00224595
  
  -20.6 °C FooDB FDB004558
- Experimental Boiling Point:
  
  239 °C Alfa Aesar B21557
- Experimental Flash Point:
  
  90 °C Alfa Aesar
  
  91 °C Biosynth W-100228
  
  90 °F (32.2222 °C)
  Alfa Aesar B21557
  
  90 °C LabNetwork LN00224595
- Experimental Gravity:
  
  0.993 g/mL Biosynth W-100228
  
  0.991 g/mL Alfa Aesar B21557
  
  91 g/mL Biosynth W-100228
- Experimental Refraction Index:
  
  1.5293 Alfa Aesar B21557
Miscellaneous
- Safety:
  
  CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21557
  
  P261; P262 Biosynth W-100228

Gas Chromatography

Retention Index (Kovats):

1242 (estimated with error: 57) NIST Spectra mainlib_229185, replib_161065, replib_4457

Retention Index (Normal Alkane):

1220 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C ^ 4 0C/min -> 180 0C ^ 10 0C/min -> 280 0C; CAS no: 937304; Active phase: HP Ultra 1; Carrier gas: Nitrogen; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Hernandes, N.N.; Vargas-Arispuro, I.; Sanz, I.; Adelantado, M.; Primo-Yufera, E., Electroantennogram activity and attraction assay of Ceratitis capitata to aiborne volatiles from peach at three ripeness stages, The Southwestern entomologist, 24(2), 1999, 133-142.) NIST Spectra nist ri

1228 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C ^ 4 0C/min -> 180 0C ^ 10 0C/min -> 280 0C; CAS no: 937304; Active phase: HP Ultra 1; Carrier gas: Nitrogen; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Hernandes, N.N.; Vargas-Arispuro, I.; Sanz, I.; Adelantado, M.; Primo-Yufera, E., Electroantennogram activity and attraction assay of Ceratitis capitata to aiborne volatiles from peach at three ripeness stages, The Southwestern entomologist, 24(2), 1999, 133-142.) NIST Spectra nist ri

1245 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 50 0C ^ 4 0C/min -> 180 0C ^ 10 0C/min -> 280 0C; CAS no: 937304; Active phase: HP Ultra 1; Carrier gas: Nitrogen; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Hernandes, N.N.; Vargas-Arispuro, I.; Sanz, I.; Adelantado, M.; Primo-Yufera, E., Electroantennogram activity and attraction assay of Ceratitis capitata to aiborne volatiles from peach at three ripeness stages, The Southwestern entomologist, 24(2), 1999, 133-142.) NIST Spectra nist ri

1267 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; Start time: 4 min; CAS no: 937304; Active phase: Ultra-2; Data type: Normal alkane RI; Authors: Quiroz, A.; Fuentes-Contreras, E.; Ramirez, C.C.; Russell, G.B.; Niemeyer, H.M., Host-plant chemicals and distribution of Neuquenaphis ON Nothofagus, J. Chem. Ecol., 25(5), 1999, 1043-1054.) NIST Spectra nist ri

Retention Index (Linear):

1281 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 310 C; CAS no: 937304; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Singer, R.B.; Flach, A.; Koehler, S.; Marsaioli, A.J.; Amaral, M.C.E., Sexual Mimicry in Mormolyca ringens (Lindl.) Schltr. (Orchidaceae: Maxillariinae), Ann. Bot. Rome, 93, 2004, 755-762.) NIST Spectra nist ri

1273.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 937304; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri

1867 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 937304; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of volatile compounds among different grades of green tea and their relations to odor attributes, J. Agric. Food Chem., 43, 1995, 1621-1625., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; CAS no: 937304; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) 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:	239.6±19.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	47.7±3.0 kJ/mol
Flash Point:	90.6±0.0 °C
Index of Refraction:	1.508
Molar Refractivity:	45.8±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	2.66
ACD/LogD (pH 5.5):	2.68
ACD/BCF (pH 5.5):	63.90
ACD/KOC (pH 5.5):	682.30
ACD/LogD (pH 7.4):	2.68
ACD/BCF (pH 7.4):	63.90
ACD/KOC (pH 7.4):	682.30
Polar Surface Area:	17 Å²
Polarizability:	18.2±0.5 10^-24cm³
Surface Tension:	33.2±3.0 dyne/cm
Molar Volume:	153.8±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) = 2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 228.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): 19.03 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0835 (Mean VP of Antoine & Grain methods)
 MP (exp database): -20.6 deg C
 BP (exp database): 125 @ 20 mm Hg deg C
 VP (exp database): 9.14E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 373.1
 log Kow used: 2.71 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 656.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.44E-005 atm-m3/mole
 Group Method: 1.81E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.364E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.71 (KowWin est)
 Log Kaw used: -3.230 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.940
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7385
 Biowin2 (Non-Linear Model) : 0.7366
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7743 (weeks )
 Biowin4 (Primary Survey Model) : 3.5432 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3670
 Biowin6 (MITI Non-Linear Model): 0.3718
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2185
 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): 122 Pa (0.914 mm Hg)
 Log Koa (Koawin est ): 5.940
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.46E-008 
 Octanol/air (Koa) model: 2.14E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.89E-007 
 Mackay model : 1.97E-006 
 Octanol/air (Koa) model: 1.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.6200 E-12 cm3/molecule-sec
 Half-Life = 1.903 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.838 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.43E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 144.6
 Log Koc: 2.160 

 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 = 0.548 (BCF = 3.534)
 log Kow used: 2.71 (estimated)

 Volatilization from Water:
 Henry LC: 1.81E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 40.62 hours (1.693 days)
 Half-Life from Model Lake : 545.2 hours (22.72 days)

 Removal In Wastewater Treatment:
 Total removal: 4.81 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.72 percent
 Total to Air: 0.97 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.07 45.7 1000 
 Water 25.2 360 1000 
 Soil 71.5 720 1000 
 Sediment 0.25 3.24e+003 0 
 Persistence Time: 455 hr

Click to predict properties on the Chemicalize site

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P-ETHYLACETOPHENONE C10H12O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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