Ethyl pyruvate C5H8O3 structure – Flashcards

Flashcard maker : Alexander Barker

C5H8O3 structure
Molecular Formula C5H8O3
Average mass 116.115 Da
Density 1.0±0.1 g/cm3
Boiling Point 155.0±0.0 °C at 760 mmHg
Flash Point 45.6±0.0 °C
Molar Refractivity 27.0±0.3 cm3
Polarizability 10.7±0.5 10-24cm3
Surface Tension 29.8±3.0 dyne/cm
Molar Volume 111.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -58 °C Alfa Aesar
      -50 °C Jean-Claude Bradley Open Melting Point Dataset 19201
      -58 °C Jean-Claude Bradley Open Melting Point Dataset 7206
      -58 °C Alfa Aesar A15045
      -50 °C SynQuest 2129-1-01
    • Experimental Boiling Point:

      143-145 °C Alfa Aesar
      144 °C Food and Agriculture Organization of the United Nations Ethyl 2-oxopropanoate
      143-145 °C Alfa Aesar A15045
      148-150 °C SynQuest 2129-1-01
      144 °C Oakwood
      [033125]
      144 °C Biosynth E-8500
    • Experimental LogP:

      0.048 Vitas-M STK802375
    • Experimental Flash Point:

      45 °C Alfa Aesar
      45 °C Alfa Aesar
      45 °F (7.2222 °C)
      Alfa Aesar A15045
      46 °C SynQuest 2129-1-01
      46 °C Oakwood
      [033125]
    • Experimental Gravity:

      20 g/mL Merck Millipore 1667
      20 g/l Merck Millipore 1667, 806617
      1.05 g/mL Alfa Aesar A15045
      1.045 g/mL SynQuest 2129-1-01
      1.045 g/mL Oakwood
      [033125]
    • Experimental Refraction Index:

      1.405 Alfa Aesar A15045
      1.403-1.409 Food and Agriculture Organization of the United Nations Ethyl 2-oxopropanoate
      1.404 SynQuest 2129-1-01
  • Miscellaneous
    • Appearance:

      colourless liquid with a sweet, floral-fruity, warm odour Food and Agriculture Organization of the United Nations Ethyl 2-oxopropanoate
    • Safety:

      10 Alfa Aesar A15045
      3 Alfa Aesar A15045
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A15045
      Flammable/Irritant/Keep Cold SynQuest 2129-1-01
      GHS02 Biosynth E-8500
      H226 Alfa Aesar A15045
      H226 Biosynth E-8500
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A15045
      Warning Alfa Aesar A15045
      Warning Biosynth E-8500
  • Gas Chromatography
    • Retention Index (Kovats):

      822 (estimated with error: 89) NIST Spectra mainlib_133377, replib_235242, replib_107728
      774 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 617356; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Ho, D.K.M.; Vaughan, C.E., Gas chromatography of homologous esters. VII. The retention behaviour of pyruvate esters and related carbonyl and carboxyl compounds, J. Chromatogr., 106, 1975, 317-325.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      785 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 617356; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 617356; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      774 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 617356; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      1252 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 617356; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1255.4 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C(5min) =>5C/min =>120C =>25C/min => 230C(5min); CAS no: 617356; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mallouchos, A.; Skandamis, P.; Loukatos, P.; Komaitis, M.; Koutinas, A.; Kanellaki, M., Volatile compounds of wines produced by cells immobilized on grape skins, J. Agric. Food Chem., 51, 2003, 3060-3066.) NIST Spectra nist ri
      1274.6 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 45 C; End T: 180 C; End time: 30 min; Start time: 5 min; CAS no: 617356; Active phase: SP-1000; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moyano, L.; Zea, L.; Moreno, J.; Medina, M., Analytical study of aromatic series in sherry wines subjected to biological aging, J. Agric. Food Chem., 50, 2002, 7356-7361.) NIST Spectra nist ri
      1276 (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: 200 C; End time: 40 min; CAS no: 617356; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Wada, K.; Shibamoto, T., Isolation and identification of volatile compounds from a wine using solid phase extraction, gas chromatography, and gas chromatography/mass spectrometry, J. Agric. Food Chem., 45, 1997, 4362-4366.) NIST Spectra nist ri
      1268 (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: 40 C; End T: 200 C; Start time: 2 min; CAS no: 617356; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 43, 1995, 2212-2218.) NIST Spectra nist ri
      1253 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 617356; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274.) NIST Spectra nist ri
    • Retention Index (Linear):

      1242 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C(3min) => 2C/min =>220C=>3C/min =>245C (20min); CAS no: 617356; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Selli, S.; Cabaroglu, T.; Canbas, A.; Erten, H.; Nurgel, C.; Lepoutre, J.P.; Gunata, Z., Volatile composition of red wine from cv. Kalecik Karasi grown in central Anatolia, Food Chem., 85, 2004, 207-213., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C(3min)=>2C/min=>220C=>3C/min=>245C (20min); CAS no: 617356; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Selli, S.; Canbas, A.; Cabaroglu, T.; Erten, H.; Gunata, Z., Aroma components of cv. Muscat of Bornova wines and influence of skin contact treatment, Food Chem., 94, 2006, 319-326.) NIST Spectra nist ri
      1253 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C (8min) => 3C/min => 180C => 20C/min => 230C; CAS no: 617356; Active phase: Carbowax 20M; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boido, E.; Lloret, A.; Medina, K.; Farina, L.; Carrau, f.; Versini, G.; Dellacassa, E., Aroma composition of Vitis vinifera Cv. Tannat: the typical red wine from Uruguay, J. Agric. Food Chem., 51, 2003, 5408-5413.) NIST Spectra nist ri
      1234 (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: 617356; 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: 155.0±0.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.2±3.0 kJ/mol
Flash Point: 45.6±0.0 °C
Index of Refraction: 1.399
Molar Refractivity: 27.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.36
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 40.36
Polar Surface Area: 43 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 111.7±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) = -0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 147.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): -31.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.18 (Mean VP of Antoine & Grain methods)
 MP (exp database): -50 deg C
 BP (exp database): 155 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.59e+005
 log Kow used: -0.47 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 85082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.27E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.876E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.47 (KowWin est)
 Log Kaw used: -4.421 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.951
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8664
 Biowin2 (Non-Linear Model) : 0.9957
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0828 (weeks )
 Biowin4 (Primary Survey Model) : 3.9092 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7607
 Biowin6 (MITI Non-Linear Model): 0.8897
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8748
 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): 387 Pa (2.9 mm Hg)
 Log Koa (Koawin est ): 3.951
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.76E-009 
 Octanol/air (Koa) model: 2.19E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.8E-007 
 Mackay model : 6.21E-007 
 Octanol/air (Koa) model: 1.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.7637 E-12 cm3/molecule-sec
 Half-Life = 6.065 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 72.775 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.5E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.516
 Log Koc: 0.181 

 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: -0.47 (estimated)

 Volatilization from Water:
 Henry LC: 9.27E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 681.7 hours (28.4 days)
 Half-Life from Model Lake : 7527 hours (313.6 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.17 146 1000 
 Water 44.4 360 1000 
 Soil 50.3 720 1000 
 Sediment 0.0815 3.24e+003 0 
 Persistence Time: 393 hr




 

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