Ethyl carbonate C5H10O3 structure

C5H10O3 structure
Molecular Formula C5H10O3
Average mass 118.131 Da
Density 1.0±0.1 g/cm3
Boiling Point 126.8±0.0 °C at 760 mmHg
Flash Point 31.1±0.0 °C
Molar Refractivity 28.7±0.3 cm3
Polarizability 11.4±0.5 10-24cm3
Surface Tension 26.9±3.0 dyne/cm
Molar Volume 120.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a mild odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with strong acids, strong bases, reducing agents, oxidizing agents. Protect from moisture. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      SCU-RAT LD50 8500 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-36/37/38 Alfa Aesar A12477
      23-26-37-60 Alfa Aesar A12477
      3 Alfa Aesar A12477
      DANGER: FLAMMABLE, cancer risk, irritates skin, eyes, lungs Alfa Aesar A12477
      H226-H315-H319-H335 Alfa Aesar A12477
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A12477
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A12477
  • Gas Chromatography
    • Retention Index (Kovats):

      761 (estimated with error: 89) NIST Spectra mainlib_118691, replib_107468, replib_2086, replib_229672, replib_290619
    • Retention Index (Normal Alkane):

      761 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 105588; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      762 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 105588; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      769 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 105588; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri
      765 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 105588; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Goodner, K.L.; Shaw, P.E., Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O, J. Agric. Food Chem., 50, 2002, 1523-1528., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 105588; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222., 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: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 105588; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimoda, M.; Shibamoto, T.; Noble, A.C., Evaluation of heaspace volatiles of Cabernet Sauvignon wines sampled by an on-column method, J. Agric. Food Chem., 41(10), 1993, 1664-1668.) NIST Spectra nist ri
      785 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 105588; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      784 (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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 105588; Active phase: SPB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in Loquat fruit (Eriobotrya japonica Lindl.), Revista CENIC Ciencias Quimicas, 33(3), 2002, 115-119.) NIST Spectra nist ri
      1105 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 105588; Active phase: CP-Wax 52CB; Carrier gas: Hydrogen; Data type: Normal alkane RI; Authors: Jales, K.A.; Maia, G.A.; Garruti, D.S.; Neto, M.A.S.; Janzantti, N.S.; Franco, M.R.B., Evaluation de los compuestos odoriferos del jugo de maracuya amarillo por GC-MS y GC-O (OSME), Alimentis y bebidas, 3, 2005, 12-14.) NIST Spectra nist ri
      1116 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 180 C; End time: 30 min; Start time: 5 min; CAS no: 105588; Active phase: PEG-20M; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Narain, N.; Almeida, J.N.; Galvao, M.S.; Madruga, M.S.; de Brito, E.S., Volatile compounds in passion fruit (Passiflora edulis forma Flavicarpa) and yellow mombin (Spondias mombin L.) fruits obtained by dynamic headspace technique, Cienc. Tecnol. Aliment. Campinas, 24(2), 2004, 212-216.) NIST Spectra nist ri
      1103 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 105588; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C., Studies on the aroma of pinuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 21(10), 1998, 577-581.) NIST Spectra nist ri
      1104 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 105588; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C., Studies on the aroma of pinuela fruit pulp (Bromelia plumieri): Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors, J. Hi. Res. Chromatogr., 21(10), 1998, 577-581.) NIST Spectra nist ri
      1099 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 180 C; Start time: 4 min; CAS no: 105588; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri
      1102 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 180 C; Start time: 4 min; CAS no: 105588; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.; Butter, R.G., Volatile constituents of pineapple (Ananas Comosus [L.] Merr.), in Flavor Chemistry. Trends and Developments, Teranishi,R.; Buttery,R.G.; Shahidi,F., ed(s), American Chemical Society, Washington, DC, 1989, 223-237.) NIST Spectra nist ri
    • Retention Index (Linear):

      747 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 105588; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 105588; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri
      1083 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 105588; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 105588; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) 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: 126.8±0.0 °C at 760 mmHg
Vapour Pressure: 11.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 31.1±0.0 °C
Index of Refraction: 1.391
Molar Refractivity: 28.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.97
ACD/KOC (pH 5.5): 75.95
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.97
ACD/KOC (pH 7.4): 75.95
Polar Surface Area: 36 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 120.9±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) = 1.22
 Log Kow (Exper. database match) = 1.21
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 144.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): -95.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 12 (Mean VP of Antoine & Grain methods)
 MP (exp database): -43 deg C
 BP (exp database): 126 deg C
 VP (exp database): 1.08E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9441
 log Kow used: 1.21 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.88e+004 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9397.5 mg/L
 Wat Sol (Exper. database match) = 18800.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.09E-003 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 8.93E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.976E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.21 (exp database)
 Log Kaw used: -2.438 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.648
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6913
 Biowin2 (Non-Linear Model) : 0.7910
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9381 (weeks )
 Biowin4 (Primary Survey Model) : 3.6773 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4603
 Biowin6 (MITI Non-Linear Model): 0.5033
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7289
 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): 1.44E+003 Pa (10.8 mm Hg)
 Log Koa (Koawin est ): 3.648
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.08E-009 
 Octanol/air (Koa) model: 1.09E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.52E-008 
 Mackay model : 1.67E-007 
 Octanol/air (Koa) model: 8.73E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.3234 E-12 cm3/molecule-sec
 Half-Life = 3.218 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 38.621 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.21E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 28.08
 Log Koc: 1.448 

 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 = 0.232 (BCF = 1.705)
 log Kow used: 1.21 (expkow database)

 Volatilization from Water:
 Henry LC: 8.93E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 8.235 hours
 Half-Life from Model Lake : 181 hours (7.54 days)

 Removal In Wastewater Treatment:
 Total removal: 6.26 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 4.42 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.75 77.2 1000 
 Water 41.1 360 1000 
 Soil 49.1 720 1000 
 Sediment 0.0868 3.24e+003 0 
 Persistence Time: 284 hr




 

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