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Home Page Flashcards Ethyl maltol C7H8O3 structure - Flashcards

Ethyl maltol C7H8O3 structure – Flashcards

Flashcard maker : Pat Coker

C7H8O3 structure
Molecular Formula C7H8O3
Average mass 140.137 Da
Density 1.3±0.1 g/cm3
Boiling Point 290.3±40.0 °C at 760 mmHg
Flash Point 124.8±20.8 °C
Molar Refractivity 34.9±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 47.0±3.0 dyne/cm
Molar Volume 111.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      92 °C TCI H0550
      161-165 °C Alfa Aesar
      161-165 °C Alfa Aesar A10735
      162 °C Jean-Claude Bradley Open Melting Point Dataset 28092
      90 °C Biosynth Q-201087
      85-95 °C LabNetwork LN00235822
      90-91 °C FooDB FDB008403

    • Experimental Boiling Point:

      170 deg C / 100 mm (254.2383 °C / 760 mmHg)
      Alfa Aesar
      170 °C / 100 mm (254.2383 °C / 760 mmHg)
      Alfa Aesar A10735
      290 °C Biosynth Q-201087

    • Experimental Flash Point:

      125 °C Biosynth Q-201087

    • Experimental Gravity:

      125 g/mL Biosynth Q-201087
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      92 °C TCI
      92 °C TCI H0550
  • Miscellaneous

    • Appearance:

      White crystalline powder; Sweet fruit-like aroma Food and Agriculture Organization of the United Nations 2-Ethyl-3-hydroxy-4-pyrone

    • Safety:

      22-36/37/38 Alfa Aesar A10735
      26-36/37 Alfa Aesar A10735
      GHS07 Biosynth Q-201087
      H302 Biosynth Q-201087
      P301+P312; P330 Biosynth Q-201087
      Warning Biosynth Q-201087
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A10735
  • Gas Chromatography

    • Retention Index (Kovats):

      1163 (estimated with error: 89) NIST Spectra mainlib_231454, replib_3739, replib_109247

    • Retention Index (Normal Alkane):

      1180.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 4940118; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      1193 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 295 C; Start time: 1.5 min; CAS no: 4940118; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri
      1199 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; CAS no: 4940118; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri
      2050 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 220 C; CAS no: 4940118; Active phase: HP-FFAP; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Analytical, nutritional, and clinical methods. Comparison of determination method for volatile compounds in Thai soy sauce, Food Chem., 83, 2003, 619-629., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 220 C; CAS no: 4940118; Active phase: HP-FFAP; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Comparison of determination method for volatile compounds in Thai soy sauce, Analytical, Nutritional and Clinical Methods, , 9999, 1-11.) NIST Spectra nist ri
      2052 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 220 C; CAS no: 4940118; Active phase: HP-FFAP; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Analytical, nutritional, and clinical methods. Comparison of determination method for volatile compounds in Thai soy sauce, Food Chem., 83, 2003, 619-629., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 45 C; End T: 220 C; CAS no: 4940118; Active phase: HP-FFAP; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Wanakhachornkrai, P.; Lertsiri, S., Comparison of determination method for volatile compounds in Thai soy sauce, Analytical, Nutritional and Clinical Methods, , 9999, 1-11.) NIST Spectra nist ri
      2033.9 (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: 220 C; End time: 50 min; Start time: 3 min; CAS no: 4940118; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 290.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.5±6.0 kJ/mol
Flash Point: 124.8±20.8 °C
Index of Refraction: 1.541
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 44.71
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 40.53
Polar Surface Area: 47 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 111.1±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) = 0.30
 Log Kow (Exper. database match) = 0.63
 Exper. Ref: Ellis,BL et al. (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 283.37 (Adapted Stein & Brown method)
 Melting Pt (deg C): 70.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000145 (Modified Grain method)
 Subcooled liquid VP: 0.00039 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.423e+004
 log Kow used: 0.63 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1476 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones
 Vinyl/Allyl Ethers
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.69E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.103E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.63 (exp database)
 Log Kaw used: -3.449 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.079
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4990
 Biowin2 (Non-Linear Model) : 0.1486
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0183 (weeks )
 Biowin4 (Primary Survey Model) : 3.7430 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6378
 Biowin6 (MITI Non-Linear Model): 0.6718
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1191
 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): 0.052 Pa (0.00039 mm Hg)
 Log Koa (Koawin est ): 4.079
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.77E-005 
 Octanol/air (Koa) model: 2.94E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00208 
 Mackay model : 0.00459 
 Octanol/air (Koa) model: 2.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 51.0213 E-12 cm3/molecule-sec
 Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.516 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec
 Half-Life = 0.873 Days (at 7E11 mol/cm3)
 Half-Life = 20.955 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00334 (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]:
 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: 0.63 (expkow database)

 Volatilization from Water:
 Henry LC: 8.69E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 80.97 hours (3.374 days)
 Half-Life from Model Lake : 982.5 hours (40.94 days)

 Removal In Wastewater Treatment:
 Total removal: 2.34 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.49 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.654 4.06 1000 
 Water 46.7 360 1000 
 Soil 52.6 720 1000 
 Sediment 0.0889 3.24e+003 0 
 Persistence Time: 327 hr

Click to predict properties on the Chemicalize site

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