4-Octanone C8H16O structure

Flashcard maker : Kate Moore

C8H16O structure
Molecular Formula C8H16O
Average mass 128.212 Da
Density 0.8±0.1 g/cm3
Boiling Point 163.0±0.0 °C at 760 mmHg
Flash Point 53.7±14.0 °C
Molar Refractivity 39.1±0.3 cm3
Polarizability 15.5±0.5 10-24cm3
Surface Tension 25.8±3.0 dyne/cm
Molar Volume 157.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      163 °C (Oil) FooDB FDB005915
  • Gas Chromatography
    • Retention Index (Kovats):

      952 (estimated with error: 57) NIST Spectra mainlib_114358, replib_2676, replib_159937, replib_376344
      953 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 589639; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Tamura, H.; Kihara, S.; Nakahara, K.; Sugisawa, H., A program for predicting aliphatic compounds using linear equations of GC retention index value, Nippon Shokuhin Kogyo Gakkaishi, 38(10), 1991, 934-939.) NIST Spectra nist ri
      1236 (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: 80 C; End T: 180 C; CAS no: 589639; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Tamura, H.; Kihara, S.; Nakahara, K.; Sugisawa, H., A program for predicting aliphatic compounds using linear equations of GC retention index value, Nippon Shokuhin Kogyo Gakkaishi, 38(10), 1991, 934-939.) NIST Spectra nist ri
      1224 (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; Start time: 10 min; CAS no: 589639; Active phase: DB-Wax; Carrier gas: He; Data type: Kovats RI; Authors: Umano, K.; Shibamoto, T., Analysis of headspace volatiles from overheated beef fat, J. Agric. Food Chem., 35(1), 1987, 14-18.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      959 (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: 589639; 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
      958 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 589639; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      953 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 589639; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Tamura, H.; Kihara, S.; Sugisawa, H., A New Identification Method for Aliphatic Compounds Using Linear Equation of the GC Retention Index Value, Agric. Biol. Chem., 54(12), 1990, 3171-3176.) NIST Spectra nist ri
      965 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 589639; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      984 (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: 50 C; End T: 280 C; End time: 10 min; Start time: 4 min; CAS no: 589639; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, M.R.; Abd El-Aty, A.M.; Kim, I.S.; Shim, J.H., Determination of volatile flavor components in danggui cultivars by solvent free injection and hydrodistillation followed by gas chromatographic-mass spectrometric analysis, J. Chromatogr. A, 1116, 2006, 259-264.) NIST Spectra nist ri
      977 (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: 2 K/min; Start T: 40 C; End T: 160 C; Start time: 5 min; CAS no: 589639; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Headspace volatile compounds formed from heated corn oil and corn oil with glycine, J. Agric. Food Chem., 39(7), 1991, 1265-1269.) NIST Spectra nist ri
      1231 (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: 589639; 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
      1236 (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: 80 C; End T: 180 C; CAS no: 589639; Active phase: Carbowax 20M; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Tamura, H.; Kihara, S.; Sugisawa, H., A New Identification Method for Aliphatic Compounds Using Linear Equation of the GC Retention Index Value, Agric. Biol. Chem., 54(12), 1990, 3171-3176.) NIST Spectra nist ri
      1250 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 589639; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      974 (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: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 589639; Active phase: SPB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 1154, 2007, 331-341.) NIST Spectra nist ri
      1197 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; Start time: 3 min; CAS no: 589639; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Schreier, P., Volatile Constituents of Loquat (Eriobotrya japonica Lindl.) Fruit, J. Food Sci., 55(1), 1990, 176-180.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 163.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 53.7±14.0 °C
Index of Refraction: 1.411
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.68
ACD/KOC (pH 5.5): 403.52
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.68
ACD/KOC (pH 7.4): 403.52
Polar Surface Area: 17 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 157.7±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) = 2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 163.60 (Adapted Stein & Brown method)
 Melting Pt (deg C): -30.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.87 (Mean VP of Antoine & Grain methods)
 BP (exp database): 163 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1186
 log Kow used: 2.22 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1219.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.04E-004 atm-m3/mole
 Group Method: 2.23E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.083E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.22 (KowWin est)
 Log Kaw used: -2.079 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.299
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8018
 Biowin2 (Non-Linear Model) : 0.9295
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1917 (weeks )
 Biowin4 (Primary Survey Model) : 3.9096 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6963
 Biowin6 (MITI Non-Linear Model): 0.8634
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0973
 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): 351 Pa (2.63 mm Hg)
 Log Koa (Koawin est ): 4.299
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.56E-009 
 Octanol/air (Koa) model: 4.89E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.09E-007 
 Mackay model : 6.84E-007 
 Octanol/air (Koa) model: 3.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.3296 E-12 cm3/molecule-sec
 Half-Life = 0.944 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.329 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.97E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 46.4
 Log Koc: 1.666 

 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 = 1.010 (BCF = 10.23)
 log Kow used: 2.22 (estimated)

 Volatilization from Water:
 Henry LC: 0.000223 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.128 hours
 Half-Life from Model Lake : 140 hours (5.833 days)

 Removal In Wastewater Treatment:
 Total removal: 11.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.23 percent
 Total to Air: 9.57 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.25 22.7 1000 
 Water 28.3 360 1000 
 Soil 67.3 720 1000 
 Sediment 0.13 3.24e+003 0 
 Persistence Time: 312 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member