Home Page Flashcards 4-Methyl-2,3-dihydrofuran C5H8O structure - Flashcards

4-Methyl-2,3-dihydrofuran C5H8O structure – Flashcards

Flashcard maker : Kael Dunlap

Contents

Experimental Boiling Point:
Experimental Refraction Index:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₅H₈O
Average mass	84.116 Da
Density	0.9±0.1 g/cm³
Boiling Point	98.4±10.0 °C at 760 mmHg
Flash Point	2.1±14.7 °C
Molar Refractivity	24.4±0.3 cm³
Polarizability	9.7±0.5 10^-24cm³
Surface Tension	25.6±3.0 dyne/cm
Molar Volume	91.0±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  20 °C / 63 mmHg (90.8833 °C / 760 mmHg)
  FooDB FDB020366
- Experimental Refraction Index:
  
  20 FooDB FDB020366

Gas Chromatography

Retention Index (Kovats):

660 (estimated with error: 68) NIST Spectra mainlib_38689

Retention Index (Normal Alkane):

755 (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: 5 K/min; Start T: 35 C; End T: 280 C; End time: 4 min; Start time: 2 min; CAS no: 34314835; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dhanda, J.S.; Pegg, R.B.; Shand, P.J., Saskatchewan specialty livestock value-added program – Saskatchewan agri-food innovation fund (AFIF) Project #98000016, 2003.) NIST Spectra nist ri

1202 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 34314835; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 41, 2008, 838-848., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 34314835; Active phase: Supelcowax-10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Study of the precision in the purge-and-trap-gas-chromatography-mass-spectrometry analysis of volatile compounds in honey, J. Chromatogr. A., 1216, 2009, 3300-3304.) NIST Spectra nist ri

1206 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 34314835; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri

1201 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 34314835; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Gonzalez, M.; de Lorenzo, C.; Martinez-Castro, I.; Sanza, J., Characterization of artisanal honeys from Madrid (Central Spain) on the basis of their melissopalynological, physicochemical and volatile composition data, Food Chem., 85, 2004, 121-130.) NIST Spectra nist ri

1196 (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: 200 C; Start time: 10 min; CAS no: 34314835; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Solid-phase microextraction in the analysis of virgin olive oil volatile fraction: modifications induced by oxidation and suitable markers of oxidative status, J. Agric. Food Chem., 51, 2003, 6564-6571.) NIST Spectra nist ri

1170 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 34314835; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 34314835; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A.; Kator, K., Volatile constituents of Rooibos tea (Aspalathus linearis) as affected by extraction process, J. Agric. Food Chem., 41(4), 1993, 633-636., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 5 min; Start time: 1 min; CAS no: 34314835; Active phase: HP-FFAP; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Qian, M.; Reineccius, G., Identification of aroma compounds in Parmigiano-Reggiano cheese by gas chromatography/olfactometry, J. Dairy Sci., 85(6), 2002, 1362-1369.) NIST Spectra nist ri

1214.1 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 34314835; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) NIST Spectra nist ri

1195.1 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 40 C; End T: 180 C; End time: 15 min; Start time: 5 min; CAS no: 34314835; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Ramos, E.; Valero, E.; Ibanez, E.; Reglero, G.; Tabera, J., Obtention of a brewed coffee aroma extract by an optimized supercritical CO2-based process, J. Agric. Food Chem., 46, 1998, 4011-4016.) NIST Spectra nist ri

1187 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C=> 2C/min =>150C=> 10C/min =>250C; CAS no: 34314835; Active phase: CP-Wax 52CB; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Luning, P.A.; de Rijk, T.; Wichers, H.J.; Roozen, J.P., Gas chromatography, mass spectrometry, and sniffing port analyses of volatile compounds of fresh bell peppers (Capsicum annuum) at different ripening stages, J. Agric. Food Chem., 42(4), 1994, 977-983.) NIST Spectra nist ri

Retention Index (Linear):

766 (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: 5 K/min; Start T: 40 C; End T: 270 C; End time: 14 min; Start time: 1 min; CAS no: 34314835; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Baloga, D.W.; Reineccius, G.A.; Miller, J.W., Characterization of ham flavor using an atomic emission detector, J. Agric. Food Chem., 38, 1990, 2021-2026.) NIST Spectra nist ri

1212 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(8min) => 4C/min =>60C =>6C/min => 160C => 20C/min =>200C(1min); CAS no: 34314835; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Radovic, B.S.; Careri, M.; Mangia, A.; Musci, M.; Gerboles, M.; Anklam, E., Analytical, nutritional, and clinical methods section. Contribution of dynamic headspace GC-MS analysis of aroma compounds to authenticity testing of honey, Food Chem., 72, 2001, 511-520.) 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:	98.4±10.0 °C at 760 mmHg
Vapour Pressure:	46.0±0.2 mmHg at 25°C
Enthalpy of Vaporization:	32.4±3.0 kJ/mol
Flash Point:	2.1±14.7 °C
Index of Refraction:	1.448
Molar Refractivity:	24.4±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	1.11
ACD/LogD (pH 5.5):	0.91
ACD/BCF (pH 5.5):	2.90
ACD/KOC (pH 5.5):	74.64
ACD/LogD (pH 7.4):	0.91
ACD/BCF (pH 7.4):	2.90
ACD/KOC (pH 7.4):	74.64
Polar Surface Area:	9 Å²
Polarizability:	9.7±0.5 10^-24cm³
Surface Tension:	25.6±3.0 dyne/cm
Molar Volume:	91.0±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) = 1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 95.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): -65.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 52.6 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.059e+004
 log Kow used: 1.27 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 54521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.21E-003 atm-m3/mole
 Group Method: 7.92E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.498E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.27 (KowWin est)
 Log Kaw used: -0.595 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.865
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3601
 Biowin2 (Non-Linear Model) : 0.1659
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0046 (weeks )
 Biowin4 (Primary Survey Model) : 3.7166 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5094
 Biowin6 (MITI Non-Linear Model): 0.6251
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1857
 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): 6.71E+003 Pa (50.3 mm Hg)
 Log Koa (Koawin est ): 1.865
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.47E-010 
 Octanol/air (Koa) model: 1.8E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.62E-008 
 Mackay model : 3.58E-008 
 Octanol/air (Koa) model: 1.44E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 119.6832 E-12 cm3/molecule-sec
 Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.072 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 36.968750 E-17 cm3/molecule-sec
 Half-Life = 0.031 Days (at 7E11 mol/cm3)
 Half-Life = 44.639 Min
 Fraction sorbed to airborne particulates (phi): 2.6E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.906
 Log Koc: 0.898 

 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 = 0.277 (BCF = 1.893)
 log Kow used: 1.27 (estimated)

 Volatilization from Water:
 Henry LC: 0.000792 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.614 hours
 Half-Life from Model Lake : 94.51 hours (3.938 days)

 Removal In Wastewater Treatment:
 Total removal: 26.60 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.44 percent
 Total to Air: 25.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.514 0.552 1000 
 Water 63.8 360 1000 
 Soil 35.5 720 1000 
 Sediment 0.137 3.24e+003 0 
 Persistence Time: 115 hr

Click to predict properties on the Chemicalize site

4-Methyl-2,3-dihydrofuran C5H8O structure – Flashcards

Experimental Boiling Point:

Experimental Refraction Index:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards