3-Furaldehyde C5H4O2 structure

C5H4O2 structure
Molecular Formula C5H4O2
Average mass 96.084 Da
Density 1.1±0.1 g/cm3
Boiling Point 145.3±0.0 °C at 760 mmHg
Flash Point 48.3±0.0 °C
Molar Refractivity 25.3±0.3 cm3
Polarizability 10.0±0.5 10-24cm3
Surface Tension 36.6±3.0 dyne/cm
Molar Volume 83.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-42354]
    • Safety:

      10-23/25-36/37/38 Alfa Aesar A11334
      20/21/22 Novochemy
      [NC-42354]
      20/21/36/37/39 Novochemy
      [NC-42354]
      26-36/37-45 Alfa Aesar A11334
      6.1 Alfa Aesar A11334
      Danger Alfa Aesar A11334
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A11334
      DANGER: FLAMMABLE, POISON, irritates skin and eyes. Alfa Aesar A11334
      GHS02; GHS07 Biosynth W-202882
      GHS07; GHS09 Novochemy
      [NC-42354]
      H226; H315; H319; H335 Biosynth W-202882
      H301-H330-H226-H315-H319-H335 Alfa Aesar A11334
      H332; H403 Novochemy
      [NC-42354]
      IRRITANT Matrix Scientific 081667
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-42354]
      P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar A11334
      P261; P305+P351+P338 Biosynth W-202882
      R52/1177 Novochemy
      [NC-42354]
      Toxic/Flammable/Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold SynQuest 2H15-1-X6, 64461
      Warning Biosynth W-202882
      Warning Novochemy
      [NC-42354]
  • Gas Chromatography
    • Retention Index (Kovats):

      831 (estimated with error: 89) NIST Spectra mainlib_118098
      804 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 100 C; CAS no: 498602; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) NIST Spectra nist ri
      806 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 100 C; CAS no: 498602; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) NIST Spectra nist ri
      1458 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 498602; Active phase: Carbowax 40M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      812 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 9 min; Start time: 1 min; CAS no: 498602; Active phase: ZB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production – influence of geographical source and extraction depth, J. Agric. Food Chem., 57(6), 2009, 2385-2391.) NIST Spectra nist ri
      842 (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: 498602; 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
      862 (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: 498602; 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., 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: 50 K/min; Start T: 40 C; End T: 275 C; End time: 0.5 min; Start time: 0.5 min; CAS no: 498602; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Setkova, L.; Risticevic, S.; Pawliszyn, J., Rapid headspace solid-phase microextraction-gas chromatographic?time-of-flight mass spectrometric method for qualitative profiling of ice wine volatile fraction II: Classification of Canadian and Czech ice wines using statistical evaluation of the data, J. Chromatogr. A, 1147, 2007, 224-240.) NIST Spectra nist ri
      806.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 498602; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      811.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 498602; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      1426 (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: 50 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 498602; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lin, P.; Cai, J.; Li, J.; Sang, W.; Su, Q., Constituents of the essential oil of Hemerocallis flava day lily, Flavour Fragr. J., 18, 2003, 539-541.) NIST Spectra nist ri
      1483 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min) => 3C/min => 190C =>10C/min =>250C(5min); CAS no: 498602; Active phase: CP-Wax 52CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Muresan, S.; Eillebrecht, M.A.J.L.; de Rijk, T.C.; de Jonge, H.G.; Leguijt, T.; Nijhuis, H.H., Aroma profile development of intermediate chocolate products. I. Volatile constituents of block-milk, Food Chem., 68, 2000, 167-174.) NIST Spectra nist ri
    • Retention Index (Linear):

      801 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; CAS no: 498602; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) NIST Spectra nist ri
      815 (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: 498602; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Volatile components of the fruits of Vangueria madagascariensis J. F. Gmel. from Cuba, J. Essent. Oil Res., 16, 2004, 302-304.) NIST Spectra nist ri
      831.7 (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: 498602; 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
      837 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 498602; Active phase: BPX-5; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bredie, W.L.P.; Mottram, D.S.; Guy, R.C.E., Effect of temperature and pH on the generation of flavor volatiles in extrusion cooking of wheat flour, J. Agric. Food Chem., 50, 2002, 1118-1125.) NIST Spectra nist ri
      1448 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 498602; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1437 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C=>3C/min => 100C => 5C/min =>240C(10min); CAS no: 498602; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Natali N.; Chinnici F.; Riponi C., Characterization of volatiles in extracts from oak chips obtained by accelerated solvent extraction (ASE), J. Agric. Food Chem., 54, 2006, 8190-8198.) NIST Spectra nist ri
      1454 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; CAS no: 498602; Active phase: Carbowax 40M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Golovnya, R.V.; Misharina, T.A.; Beletskiy, I.V., Influence of methyl, formyl and acetyl groups on retention of substituted furans and thiophenes in capillary GC, Chromatographia, 34(9/10), 1992, 497-501.) 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: 145.3±0.0 °C at 760 mmHg
Vapour Pressure: 4.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.2±3.0 kJ/mol
Flash Point: 48.3±0.0 °C
Index of Refraction: 1.515
Molar Refractivity: 25.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.79
ACD/KOC (pH 5.5): 52.88
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.79
ACD/KOC (pH 7.4): 52.88
Polar Surface Area: 30 Å2
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 83.9±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) = 1.08
 Log Kow (Exper. database match) = 0.51
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 143.82 (Adapted Stein & Brown method)
 Melting Pt (deg C): -29.49 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.05 (Mean VP of Antoine & Grain methods)
 BP (exp database): 145 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.402e+004
 log Kow used: 0.51 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 50738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.34E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.450E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.51 (exp database)
 Log Kaw used: -3.261 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.771
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9864
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0092 (weeks )
 Biowin4 (Primary Survey Model) : 3.9057 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8623
 Biowin6 (MITI Non-Linear Model): 0.9456
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6724
 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): 617 Pa (4.63 mm Hg)
 Log Koa (Koawin est ): 3.771
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.86E-009 
 Octanol/air (Koa) model: 1.45E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.76E-007 
 Mackay model : 3.89E-007 
 Octanol/air (Koa) model: 1.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 37.4206 E-12 cm3/molecule-sec
 Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.430 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 2.82E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 17.71
 Log Koc: 1.248 

 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: 0.51 (expkow database)

 Volatilization from Water:
 Henry LC: 1.34E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 43.83 hours (1.826 days)
 Half-Life from Model Lake : 560.3 hours (23.35 days)

 Removal In Wastewater Treatment:
 Total removal: 2.59 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.74 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.898 5.29 1000 
 Water 47.2 360 1000 
 Soil 51.8 720 1000 
 Sediment 0.0891 3.24e+003 0 
 Persistence Time: 318 hr




 

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