Ethyl malate C8H14O5 structure

C8H14O5 structure
Molecular Formula C8H14O5
Average mass 190.194 Da
Density 1.1±0.1 g/cm3
Boiling Point 281.6±20.0 °C at 760 mmHg
Flash Point 85.0±0.0 °C
Molar Refractivity 44.2±0.3 cm3
Polarizability 17.5±0.5 10-24cm3
Surface Tension 39.2±3.0 dyne/cm
Molar Volume 165.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1313 (estimated with error: 89) NIST Spectra mainlib_73439, replib_233715, replib_194365
    • Retention Index (Normal Alkane):

      1244 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C => 2C/min =>130C =>4C/min => 250C; CAS no: 626119; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 13(5), 2001, 314-318.) NIST Spectra nist ri
      2048 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 626119; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 74(2), 2009, c90-c99.) NIST Spectra nist ri
      2053 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 626119; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 74(2), 2009, c90-c99., 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: 40 C; End T: 185 C; End time: 20 min; Start time: 4 min; CAS no: 626119; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, S.-J.; Noble, A.C., Characterization of odor-active compounds in Californian Chardonnay wines using GC-olfactometry and GC-mass spectrometry, J. Agric. Food Chem., 51, 2003, 8036-8044.) NIST Spectra nist ri
      2039 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 6 0C/min -> 150 0C ^ 8 0C/min -> 230 0C (15 min); CAS no: 626119; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tian, Y.; Zhang, X.; Huang, T.; Zou, K.; Zhou, J., Research advances on the essential oils from leaves of Eucalyptus, Food Fermentation Ind. (Chinese), 33(10), 2007, 143-147.) NIST Spectra nist ri
      2045 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 626119; 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
      2036.8 (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: 626119; 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
      2059 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 626119; Active phase: Supelcowax-10; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Campeanu, G.; Burcea, M.; Doneanu, C.; Namolosanu, I.; Visan, L., GC/MS characterization of the volatiles isolated from the wines obtained from the indigenous cultivar Feteasca Regala, Analusis, 26, 1998, 93-97.) NIST Spectra nist ri
    • Retention Index (Linear):

      2041 (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: 626119; 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: 626119; 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.; Lepoutre, J.-P.; Gunata, Z., Effect of skin contact on the free and bound aroma compounds of the white wine of Vitis vinifera L. cv Narince, Food Control, 17, 2006, 75-82., 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: 626119; 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., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 20 min; Start time: 4 min; CAS no: 626119; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lee, S.-J.; Lee, J.-E.; Kim, H.-W.; Kim, S.-S.; Koh, K.-H., Development of Korean red wines using Vitis labrusca varieties: instrumental and sensory characterization, Food Chem., 94, 2006, 385-393.) NIST Spectra nist ri
      2058 (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: 626119; 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
      2062 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.7 K/min; Start T: 67 C; End T: 235 C; End time: 30 min; CAS no: 626119; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Claudela, P.; Dirningera, N.; Etievant, P., Effects of water on gas chromatographic column efficiency measurements applied to on-column injections of volatile aroma compounds, J. Sep. Sci., 25, 2002, 365-370.) 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: 281.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.4±6.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.446
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.35
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.23
ACD/KOC (pH 7.4): 40.35
Polar Surface Area: 73 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 165.4±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) = -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 241.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): -32.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00574 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.137e+005
 log Kow used: -0.15 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.1553e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.52E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.722E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.15 (KowWin est)
 Log Kaw used: -5.207 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.057
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1641
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2192 (weeks )
 Biowin4 (Primary Survey Model) : 4.1607 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.0933
 Biowin6 (MITI Non-Linear Model): 0.9846
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0655
 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): 0.729 Pa (0.00547 mm Hg)
 Log Koa (Koawin est ): 5.057
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.11E-006 
 Octanol/air (Koa) model: 2.8E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000149 
 Mackay model : 0.000329 
 Octanol/air (Koa) model: 2.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.4085 E-12 cm3/molecule-sec
 Half-Life = 1.669 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.028 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000239 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.418E-001 L/mol-sec
 Kb Half-Life at pH 8: 12.500 days 
 Kb Half-Life at pH 7: 125.000 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: -0.15 (estimated)

 Volatilization from Water:
 Henry LC: 1.52E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5314 hours (221.4 days)
 Half-Life from Model Lake : 5.808E+004 hours (2420 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.85 40.1 1000 
 Water 42.8 360 1000 
 Soil 55.3 720 1000 
 Sediment 0.0788 3.24e+003 0 
 Persistence Time: 437 hr




 

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