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Cetone C14H22O structure – Flashcards

Flashcard maker : Brooke Sharp

Contents

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

Molecular Formula	C₁₄H₂₂O
Average mass	206.324 Da
Density	0.9±0.1 g/cm³
Boiling Point	285.3±29.0 °C at 760 mmHg
Flash Point	122.1±17.5 °C
Molar Refractivity	66.2±0.3 cm³
Polarizability	26.2±0.5 10^-24cm³
Surface Tension	32.1±3.0 dyne/cm
Molar Volume	222.0±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  2 °C / 105 mmHg (55.4141 °C / 760 mmHg)
  FooDB FDB008406, FDB008407
- Experimental Gravity:
  
  0.93 g/mL Fluorochem
  
  0.93 g/l Fluorochem 241698

Gas Chromatography

Retention Index (Kovats):

1506 (estimated with error: 57) NIST Spectra mainlib_196736, replib_285401, replib_108884

1471.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 127515; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri

1877 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 127515; Active phase: Carbowax 20M; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1476 (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: 60 C; End T: 999 C; CAS no: 127515; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri

1481 (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: 60 C; End T: 999 C; CAS no: 127515; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri

1482 (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: 60 C; End T: 999 C; CAS no: 127515; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri

1484 (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: 100 C; End T: 999 C; CAS no: 127515; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri

1486 (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: 60 C; End T: 999 C; CAS no: 127515; Active phase: BPX-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bieri, S.; Marriott, P.J., Dual-injection system with multiply injections for determining sidimentional retention indexes in comprehensive two-dimensional gas chromatography, Anal. Chem., 80, 2008, 760-768.) NIST Spectra nist ri

1473 (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: 1.5 K/min; Start T: 40 C; End T: 260 C; CAS no: 127515; Active phase: Equity-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mondello, L.; Casilli, A.; Tranchida, Q.; Sciarrone, D.; Dugo, P.; Dugo, G., Analysis of allergens in fragrances using multiple heart-cut multidimentional gas chromatography – mass spectrometry, LC-GC Europe, 21, 2008, 130.) NIST Spectra nist ri

1471 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 127515; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri

1508 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 127515; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri

1479 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 127515; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598.) NIST Spectra nist ri

1484.5 (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: 127515; 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

1848 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C(3min) =>10C/min =>90C =>2C/min =>230C (37min); CAS no: 127515; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Loskos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V., Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions, J. Agric. Food Chem., 55, 2007, 6674-6684.) NIST Spectra nist ri

Retention Index (Linear):

1478 (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: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 127515; Active phase: SE-30; Data type: Linear RI; Authors: Paramonov, E.A.; Khalilova, A.Z.; Odinokov, V.N.; Khalilov, L.M., Identification and biological activity of volatile organic compounds isolated from plants and insects. III. Chromatography-mass spectrometry of volatile compoundsof Aegopodium podagraria, Chem. Nat. Compd. (Engl. Transl.), 36(6), 2000, 584-586, In original 466-467.) NIST Spectra nist ri

1490 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 26 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 250 C; CAS no: 127515; Active phase: CP Sil 5 CB; Phase thickness: 1.25 um; Data type: Linear RI; Authors: Halket, J.M.; Schulten, H.-R., Thick-film capillary column gas chromatography-field ionization mass spectrometry: A complementary technique for the rapid analysis of volatiles, J. Chromatogr., 322, 1985, 200-205.) NIST Spectra nist ri

1494 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 26 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 250 C; CAS no: 127515; Active phase: CP Sil 5 CB; Phase thickness: 1.25 um; Data type: Linear RI; Authors: Halket, J.M.; Schulten, H.-R., Thick-film capillary column gas chromatography-field ionization mass spectrometry: A complementary technique for the rapid analysis of volatiles, J. Chromatogr., 322, 1985, 200-205.) NIST Spectra nist ri

1473 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 127515; Active phase: SLB-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Sciarrone, D.; Casilli, A.; Tranchida, P.Q.; Dugo, P.; Dugo, G., Fast gas chromatography-full scan quadrupole mass spectrometry for the determination of allergens in fragrances, J. Sep. Sci., 30, 2007, 1905-1911., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 7 K/min; Start T: 50 C; End T: 325 C; End time: 10 min; CAS no: 127515; Active phase: SLB-5ms; Data type: Linear RI; Authors: Mondello, L.; Costa, R., A new generation of GC capillary columns: SLB-5ms, The Reporter (Europe), 20(March), 2006, 17-19.) NIST Spectra nist ri

1480 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.1 mm; Column length: 10 m; Column type: Capillary; Heat rate: 40 K/min; Start T: 40 C; End T: 250 C; CAS no: 127515; Active phase: SLB-5MS; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Mondello, L.; Sciarrone, D.; Casilli, A.; Tranchida, P.Q.; Dugo, P.; Dugo, G., Fast gas chromatography-full scan quadrupole mass spectrometry for the determination of allergens in fragrances, J. Sep. Sci., 30, 2007, 1905-1911.) NIST Spectra nist ri

1481 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.1 mm; Column length: 10 m; Column type: Capillary; Heat rate: 40 K/min; Start T: 40 C; End T: 250 C; CAS no: 127515; Active phase: SLB-5MS; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Mondello, L.; Sciarrone, D.; Casilli, A.; Tranchida, P.Q.; Dugo, P.; Dugo, G., Fast gas chromatography-full scan quadrupole mass spectrometry for the determination of allergens in fragrances, J. Sep. Sci., 30, 2007, 1905-1911.) NIST Spectra nist ri

1470 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 7 K/min; Start T: 50 C; End T: 325 C; End time: 10 min; CAS no: 127515; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Mondello, L.; Costa, R., A new generation of GC capillary columns: SLB-5ms, The Reporter (Europe), 20(March), 2006, 17-19.) NIST Spectra nist ri

1474 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 7 K/min; Start T: 50 C; End T: 325 C; End time: 10 min; CAS no: 127515; Active phase: SLB-5ms; Data type: Linear RI; Authors: Mondello, L.; Costa, R., A new generation of GC capillary columns: SLB-5ms, The Reporter (Europe), 20(March), 2006, 17-19.) 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:	285.3±29.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	52.4±3.0 kJ/mol
Flash Point:	122.1±17.5 °C
Index of Refraction:	1.508
Molar Refractivity:	66.2±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	4.41
ACD/LogD (pH 5.5):	4.22
ACD/BCF (pH 5.5):	947.63
ACD/KOC (pH 5.5):	4701.95
ACD/LogD (pH 7.4):	4.22
ACD/BCF (pH 7.4):	947.63
ACD/KOC (pH 7.4):	4701.95
Polar Surface Area:	17 Å²
Polarizability:	26.2±0.5 10^-24cm³
Surface Tension:	32.1±3.0 dyne/cm
Molar Volume:	222.0±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) = 4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 271.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): 45.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00972 (Modified Grain method)
 Subcooled liquid VP: 0.0149 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): 2.98
 log Kow used: 4.84 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.9473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.83E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.855E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.84 (KowWin est)
 Log Kaw used: -1.937 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.777
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4722
 Biowin2 (Non-Linear Model) : 0.1094
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3744 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3500
 Biowin6 (MITI Non-Linear Model): 0.1544
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6355
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.99 Pa (0.0149 mm Hg)
 Log Koa (Koawin est ): 6.777
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.51E-006 
 Octanol/air (Koa) model: 1.47E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.45E-005 
 Mackay model : 0.000121 
 Octanol/air (Koa) model: 0.000118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 170.7666 E-12 cm3/molecule-sec
 Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.752 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 62.963127 E-17 cm3/molecule-sec
 Half-Life = 0.018 Days (at 7E11 mol/cm3)
 Half-Life = 26.210 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 8.77E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1034
 Log Koc: 3.014 

 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 = 3.028 (BCF = 1066)
 log Kow used: 4.84 (estimated)

 Volatilization from Water:
 Henry LC: 0.000283 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.437 hours
 Half-Life from Model Lake : 168.9 hours (7.036 days)

 Removal In Wastewater Treatment:
 Total removal: 73.43 percent
 Total biodegradation: 0.61 percent
 Total sludge adsorption: 69.87 percent
 Total to Air: 2.95 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0201 0.338 1000 
 Water 9.15 900 1000 
 Soil 76.1 1.8e+003 1000 
 Sediment 14.7 8.1e+003 0 
 Persistence Time: 1.13e+003 hr

Click to predict properties on the Chemicalize site

Cetone C14H22O structure – Flashcards

Experimental Boiling Point:

Experimental Gravity:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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