Home Page Flashcards 5,5-DIMETHYL-2-FURANONE C6H8O2 structure - Flashcards

5,5-DIMETHYL-2-FURANONE C6H8O2 structure – Flashcards

Flashcard maker : Maisie Clarke

Contents

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

Molecular Formula	C₆H₈O₂
Average mass	112.127 Da
Density	1.0±0.1 g/cm³
Boiling Point	202.8±9.0 °C at 760 mmHg
Flash Point	72.9±16.1 °C
Molar Refractivity	29.1±0.3 cm³
Polarizability	11.5±0.5 10^-24cm³
Surface Tension	28.8±3.0 dyne/cm
Molar Volume	108.0±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  10 °C / 80 mmHg (72.2121 °C / 760 mmHg)
  FooDB FDB019977
- Experimental Refraction Index:
  
  18 FooDB FDB019977

Gas Chromatography

Retention Index (Kovats):

942 (estimated with error: 47) NIST Spectra mainlib_154373, replib_71952

1583 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 20019641; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Gas chromatographic–mass spectrometric investigation of hop aroma constituents in beer, J. Agric. Food Chem., 26(6), 1978, 1422-1426., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 20019641; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Studies of the volatile composition of hops during storage, J. Agric. Food Chem., 26(6), 1978, 1426-1430.) NIST Spectra nist ri

Retention Index (Normal Alkane):

910 (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: 20019641; 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

904 (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: 20019641; 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: 20019641; 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

946 (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: 0 C; End T: 250 C; CAS no: 20019641; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254., 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: 50 C; End T: 250 C; CAS no: 20019641; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri

960 (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: 7 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 1 min; CAS no: 20019641; Active phase: HP-5MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zouari, S.; Zouari, N.; Fakhfakh, N.; Bougatel, A.; Ayadi, M.A.; Neffati, M., Chemical composition and biological activities of a new essential oil chemotype of Tunisian Artemisia herba alba Asso, J. Medicinal Plants Res., 4(10), 2010, 871-880.) NIST Spectra nist ri

945 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 3 0C/min -> 250 0C (1 min) ^ 10 0C/min -> 300 0C (5 min); CAS no: 20019641; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82.) NIST Spectra nist ri

958 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 20019641; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Coronel, A. del.C.; Cerda-Garcia-Rojas, C.M.; Joseph-Nathan, P.; Catalan, C.A.N., Chemical composition, seasonal variation and a new sesquiterpene alcohol from the essential oil of Lippia integrifolia, Flavour Fragr. J., 21, 2006, 839-847.) NIST Spectra nist ri

962.1 (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: 20019641; 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

948.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C ^ 8 K/min -> 115 0C (2 min) ^ 5K/min -> 280 0C (20 min); CAS no: 20019641; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Loloiu, T.; Radulescu, V., Capillary GC-MS investigation of chemical composition of Hypericum perforatum, 2000.) NIST Spectra nist ri

1587 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 60C => 2C/min =>150C =>4C/min => 220C; CAS no: 20019641; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.2 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

1590 (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: 40 C; End T: 200 C; CAS no: 20019641; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wei, A.; Mura, K.; Shibamoto, T., Antioxidative activity of volatile chemicals extracted from beer, J. Agric. Food Chem., 49, 2001, 4097-4101.) NIST Spectra nist ri

Retention Index (Linear):

907.5 (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; CAS no: 20019641; Active phase: DB-Petro; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pang T.; Zhu S.; Lu X.; Xu G., Identification of unknown compounds on the basis of retention index data in comprehensive two-dimensional gas chromatography, J. Sep. Sci., 30, 2007, 868-874.) NIST Spectra nist ri

952 (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: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 20019641; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Salido, S.; Altarejos, J.; Nogueras, M.; Sanchez, A., Chemical composition of the essential oil of Artemisia herba-alba Asso ssp. valentina (Lam.) Marcl., J. Essent. Oil Res., 13(4), 2001, 221-224., 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: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 20019641; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Salido, S.; Valenzuela, L.R.; Altarejos, J.; Nogueras, M.; Sanchez, A.; Cano, E., Composition and infraspecific variability of Artemisia herba-alba from southern Spain, Biochem. Syst. Ecol., 32, 2004, 265-277.) NIST Spectra nist ri

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

Density:	1.0±0.1 g/cm³
Boiling Point:	202.8±9.0 °C at 760 mmHg
Vapour Pressure:	0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization:	43.9±3.0 kJ/mol
Flash Point:	72.9±16.1 °C
Index of Refraction:	1.452
Molar Refractivity:	29.1±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	0.20
ACD/LogD (pH 5.5):	0.79
ACD/BCF (pH 5.5):	2.35
ACD/KOC (pH 5.5):	64.08
ACD/LogD (pH 7.4):	0.79
ACD/BCF (pH 7.4):	2.35
ACD/KOC (pH 7.4):	64.08
Polar Surface Area:	26 Å²
Polarizability:	11.5±0.5 10^-24cm³
Surface Tension:	28.8±3.0 dyne/cm
Molar Volume:	108.0±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) = 0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 203.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): -12.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.301 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.375e+004
 log Kow used: 0.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8425.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.48E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.262E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.35 (KowWin est)
 Log Kaw used: -2.460 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.810
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6844
 Biowin2 (Non-Linear Model) : 0.9775
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8795 (weeks )
 Biowin4 (Primary Survey Model) : 3.7615 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8031
 Biowin6 (MITI Non-Linear Model): 0.9029
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3675
 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): 36.8 Pa (0.276 mm Hg)
 Log Koa (Koawin est ): 2.810
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.15E-008 
 Octanol/air (Koa) model: 1.58E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.94E-006 
 Mackay model : 6.52E-006 
 Octanol/air (Koa) model: 1.27E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.6146 E-12 cm3/molecule-sec
 Half-Life = 0.921 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.051 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 4.73E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 16.96
 Log Koc: 1.229 

 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: 0.35 (estimated)

 Volatilization from Water:
 Henry LC: 8.48E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.392 hours
 Half-Life from Model Lake : 180.3 hours (7.514 days)

 Removal In Wastewater Treatment:
 Total removal: 6.01 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.70 percent
 Total to Air: 4.23 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.87 19.4 1000 
 Water 48.8 360 1000 
 Soil 46.2 720 1000 
 Sediment 0.0912 3.24e+003 0 
 Persistence Time: 244 hr

Click to predict properties on the Chemicalize site

5,5-DIMETHYL-2-FURANONE C6H8O2 structure – Flashcards

Experimental Boiling Point:

Experimental Refraction Index:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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