Home Page Flashcards 3-Methylfuran C5H6O structure - Flashcards

3-Methylfuran C5H6O structure – Flashcards

Flashcard maker : Ben Russell

Contents

Experimental Boiling Point:
Experimental Gravity:
Appearance:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₅H₆O
Average mass	82.101 Da
Density	0.9±0.1 g/cm³
Boiling Point	66.9±9.0 °C at 760 mmHg
Flash Point	-20.6±3.2 °C
Molar Refractivity	23.4±0.3 cm³
Polarizability	9.3±0.5 10^-24cm³
Surface Tension	25.5±3.0 dyne/cm
Molar Volume	88.5±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  65-66 °C Manchester Organics K17536
- Experimental Gravity:
  
  0.92 g/mL Fluorochem
  
  0.92 g/l Fluorochem 005088

Miscellaneous

Appearance:

Not Available Novochemy
[NC-40192]

Safety:

20/21/22 Novochemy
[NC-40192]

20/21/36/37/39 Novochemy
[NC-40192]

GHS07; GHS09 Novochemy
[NC-40192]

H332; H403 Novochemy
[NC-40192]

P305+P351+P338; P376; P270 Novochemy
[NC-40192]

R52/53 Novochemy
[NC-40192]

Warning Novochemy
[NC-40192]

Gas Chromatography

Retention Index (Kovats):

642 (estimated with error: 68) NIST Spectra mainlib_233387, replib_460

851 (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: 40 C; End T: 190 C; Start time: 6 min; CAS no: 930278; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Shimoda, M.; Shibamoto, T., Isolation and identification of headspace volatiles from brewed coffee with an on-column GC/MS method, J. Agric. Food Chem., 38(3), 1990, 802-804.) NIST Spectra nist ri

Retention Index (Normal Alkane):

620 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 930278; 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

602.96 (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: 5 K/min; Start T: 40 C; End T: 220 C; Start time: 10 min; CAS no: 930278; Active phase: Methyl Silicone; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baraldi, R.; Rapparini, F.; Rossi, F.; Latella, A.; Ciccioli, P., Volatile organic compound emissions from flowers of the most occurring and economically important species of fruit trees, Phys. Chem. Earth, 24(6), 1999, 729-732.) NIST Spectra nist ri

603 (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: -30 C; CAS no: 930278; Active phase: DB-1; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Barrefors, G.; Bjorkqvist, S.; Ramnas, O.; Petersson, G., Gas chromatographic separation of volatile furans from birchwood smoke, J. Chromatogr. A, 753, 1996, 151-155.) NIST Spectra nist ri

602 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 3 min at 5 C; 5 – 50 C at 3 deg/min; 50 – 220 C at 5 deg/min; CAS no: 930278; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 643, 1993, 55-69., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 930278; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri

600 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C (2min) => 2C/min => 150C => 4C/min => 250C; CAS no: 930278; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Takeoka, G.R.; Flath, R.A.; Guntert, M.; Jennings, W., Nectarine volatiles: vacuum steam distillation versus headspace sampling, J. Agric. Food Chem., 36, 1988, 553-560.) NIST Spectra nist ri

611.1 (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: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 930278; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri

614 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 930278; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.) NIST Spectra nist ri

877 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 930278; 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

858 (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: 40 C; End T: 190 C; Start time: 6 min; CAS no: 930278; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Maeztu, L.; Zapelena, M.J.; Bello, J.; Cid, C., Profiles of volatile compounds and sensory analysis of three blends of coffee: influence of different proportions of Arabica and Robusta and influence of roasting coffee with sugar, J. Sci. Food Agric., 82, 2002, 840-847.) NIST Spectra nist ri

832 (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: 40 C; End T: 190 C; Start time: 6 min; CAS no: 930278; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Maeztu, L.; Sanz, C.; Andueza, S.; de Pena, M.P.; Bello, J.; Cid, C., Characterization of espresso coffee aroma by static headspace GC-MS and sensory flavor profile, J. Agric. Food Chem., 49, 2001, 5437-5444., 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: 40 C; End T: 190 C; Start time: 6 min; CAS no: 930278; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Sanz, C.; Ansorena, D.; Bello, J.; Cid, C., Optimizing headspace temperature and time sampling for identification of volatile compounds in ground roasted Arabica coffee, J. Agric. Food Chem., 49, 2001, 1364-1369.) NIST Spectra nist ri

901 (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: 35 C; End T: 200 C; Start time: 10 min; CAS no: 930278; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Girard, B.; Durance, T., Headspace volatiles of sockeye and pink salmon as affected by retort process, Food Chem. Toxicol., 65(1), 2000, 34-39.) NIST Spectra nist ri

Retention Index (Linear):

602.2 (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: 6 K/min; Start T: -50 C; End T: 175 C; Start time: 2 min; CAS no: 930278; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Helmig, D.; Klinger, L.F.; Guenther, A.; Vierling, L.; Geron, C.; Zimmerman, P., Biogenic volatile organic compound emissions (BVOCs). I. Identifications from three continental sites in the U.S., Chemosphere, 38(9), 1999, 2163-2187.) NIST Spectra nist ri

646 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min) => 3C/min => 180C=> 10C/min => 260C(2min); CAS no: 930278; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Moon, S.-Y.; Cliff, M.A.; Li-Chan, E.C.Y., Odour-active components of simulated beef flavour analysed by solid phase microextraction and gas chromatography-mass spectrometry and -olfactometry, Food Res. Int., 39, 2006, 294-308.) NIST Spectra nist ri

851 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 930278; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri

852 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 930278; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri

853 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 930278; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri

854 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.3 mm; Column type: Capillary; CAS no: 930278; Active phase: Carbowax; Data type: Linear RI; Authors: Baltes w.; Bochmann G., Model reactions on roast aroma formation. II. Mass spectrometric identification of furans and furanones from the reaction of serine and threonine with sucrose under the conditions of coffee roasting, Z. Lebensm. Unters. Forsch., 184, 1987, 179-186.) NIST Spectra nist ri

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

Density:	0.9±0.1 g/cm³
Boiling Point:	66.9±9.0 °C at 760 mmHg
Vapour Pressure:	161.0±0.1 mmHg at 25°C
Enthalpy of Vaporization:	29.6±3.0 kJ/mol
Flash Point:	-20.6±3.2 °C
Index of Refraction:	1.441
Molar Refractivity:	23.4±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	1.84
ACD/LogD (pH 5.5):	1.69
ACD/BCF (pH 5.5):	11.36
ACD/KOC (pH 5.5):	198.20
ACD/LogD (pH 7.4):	1.69
ACD/BCF (pH 7.4):	11.36
ACD/KOC (pH 7.4):	198.20
Polar Surface Area:	13 Å²
Polarizability:	9.3±0.5 10^-24cm³
Surface Tension:	25.5±3.0 dyne/cm
Molar Volume:	88.5±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) = 1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 84.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): -67.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 155 (Mean VP of Antoine & Grain methods)
 BP (exp database): 66 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3030
 log Kow used: 1.91 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.93E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.526E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.91 (KowWin est)
 Log Kaw used: -0.615 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.525
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7631
 Biowin2 (Non-Linear Model) : 0.9183
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9429 (weeks )
 Biowin4 (Primary Survey Model) : 3.6608 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5340
 Biowin6 (MITI Non-Linear Model): 0.6949
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1780
 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): 2.03E+004 Pa (152 mm Hg)
 Log Koa (Koawin est ): 2.525
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.48E-010 
 Octanol/air (Koa) model: 8.22E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.35E-009 
 Mackay model : 1.18E-008 
 Octanol/air (Koa) model: 6.58E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 105.8652 E-12 cm3/molecule-sec
 Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.212 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 8.59E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 145.3
 Log Koc: 2.162 

 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 = 0.771 (BCF = 5.898)
 log Kow used: 1.91 (estimated)

 Volatilization from Water:
 Henry LC: 0.00593 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.014 hours
 Half-Life from Model Lake : 87.04 hours (3.627 days)

 Removal In Wastewater Treatment:
 Total removal: 70.26 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 0.93 percent
 Total to Air: 69.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.75 2.75 1000 
 Water 77.6 360 1000 
 Soil 18.4 720 1000 
 Sediment 0.25 3.24e+003 0 
 Persistence Time: 81.4 hr

Click to predict properties on the Chemicalize site

3-Methylfuran C5H6O structure – Flashcards

Experimental Boiling Point:

Experimental Gravity:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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