3-Decanone C10H20O structure

Flashcard maker : Jay Barber

C10H20O structure
Molecular FormulaC10H20O
Average mass156.265 Da
Density0.8±0.1 g/cm3
Boiling Point209.1±3.0 °C at 760 mmHg
Flash Point26.7±0.0 °C
Molar Refractivity48.4±0.3 cm3
Polarizability19.2±0.5 10-24cm3
Surface Tension27.1±3.0 dyne/cm
Molar Volume190.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -4 °C Alfa Aesar
      2.5 °C Jean-Claude Bradley Open Melting Point Dataset 18774
      -4 °C Jean-Claude Bradley Open Melting Point Dataset 3877
      -4 °C Alfa Aesar B20909
      2.5 °C FooDB FDB009269
    • Experimental Boiling Point:

      204-205 °C Alfa Aesar
      204-205 °C Food and Agriculture Organization of the United Nations 3-Decanone
      204-205 °C Alfa Aesar B20909
    • Experimental Flash Point:

      81 °C Alfa Aesar
      81 °C Alfa Aesar
      81 °F (27.2222 °C)
      Alfa Aesar B20909
    • Experimental Gravity:

      0.82 g/mL Alfa Aesar B20909
    • Experimental Refraction Index:

      1.424 Alfa Aesar B20909
      1.421-1.427 Food and Agriculture Organization of the United Nations 3-Decanone
  • Miscellaneous
    • Appearance:

      Colourless liquid; citrus, orange, floral, slightly fatty odour Food and Agriculture Organization of the United Nations 3-Decanone
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20909
      Irritant SynQuest 2117-1-07
  • Gas Chromatography
    • Retention Index (Kovats):

      1151 (estimated with error: 57) NIST Spectra mainlib_114022, replib_61754, replib_232387
      1176 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 130 C; CAS no: 928803; Active phase: SE-30; Data type: Kovats RI; Authors: Bierl, B.A.; Beroza, M.; Aldridge, M.H., Effect of functional-group position on retention indices of six classes of compounds on four stationary phases, J. Chromatogr. Sci., 10, 1972, 712-715.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1168 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 928803; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Bravo, A.; Hotchkiss, J.H., Identification of volatile compounds resulting from the thermal oxidation of polyethylene, J. Appl. Polym. Sci., 47, 1993, 1741-1748., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 928803; 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
      1165 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 928803; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      1177 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 928803; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Ventura, K., Gas Chromatographic Identification of Volatile Products of Thermal Degradation of Bitumen, Zh. Prikl. Khim. (Rus.), , 1991, 1974-1979, In original 1974-1979.) NIST Spectra nist ri
      1168.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 250 C; CAS no: 928803; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Raymer, J.; Wiesler, D.; Novotny, M., Structure-retention studies of model ketones by capillary gas chromatography, J. Chromatogr., 325, 1985, 13-22.) NIST Spectra nist ri
      1187 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; CAS no: 928803; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.53 um; Data type: Normal alkane RI; Authors: Velickovic, D.T.; Randjelovic, N.V.; Ristic, M.S.; Velickovic, A.S.; Smelcerovic, A.A., Chemical constituents and antimicrobial activity of the ethanol extracts obtained from the flower, leaf, and stem of Salvia officinalis L., J. Serb. Chem. Soc., 68(1), 2003, 17-24.) NIST Spectra nist ri
      1188 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; CAS no: 928803; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.53 um; Data type: Normal alkane RI; Authors: Velickovic, D.T.; Randjelovic, N.V.; Ristic, M.S.; Velickovic, A.S.; Smelcerovic, A.A., Chemical constituents and antimicrobial activity of the ethanol extracts obtained from the flower, leaf, and stem of Salvia officinalis L., J. Serb. Chem. Soc., 68(1), 2003, 17-24.) NIST Spectra nist ri
      1455 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 928803; 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
    • Retention Index (Linear):

      1195 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; Start time: 5 min; CAS no: 928803; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dickschat, J.S.; Wenzel, S.C.; Bode, H.B.; Muller, R.; Schulz, S., Biosynthesis of Volatiles by the Myxobacterium Myxococcus xanthus, ChemBioChem, 5, 2004, 778-787.) NIST Spectra nist ri
      1455 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 928803; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri
      1491 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 928803; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brunton, N.P.; Cronin, D.A.; Monahan, F.J., Volatile components associated with freshly cooked and oxidized off-flavours in turkey breast meat, Flavour Fragr. J., 17, 2002, 327-334.) 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: 209.1±3.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 26.7±0.0 °C
Index of Refraction: 1.421
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 320.29
ACD/KOC (pH 5.5): 2163.08
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 320.29
ACD/KOC (pH 7.4): 2163.08
Polar Surface Area: 17 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 190.7±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) = 3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 204.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): -7.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.449 (Mean VP of Antoine & Grain methods)
 MP (exp database): 2.5 deg C
 BP (exp database): 203 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 131
 log Kow used: 3.20 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 125.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.60E-004 atm-m3/mole
 Group Method: 4.45E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.048E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.20 (KowWin est)
 Log Kaw used: -1.832 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.032
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7884
 Biowin2 (Non-Linear Model) : 0.8985
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1297 (weeks )
 Biowin4 (Primary Survey Model) : 3.8691 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7117
 Biowin6 (MITI Non-Linear Model): 0.8691
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1492
 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): 55.1 Pa (0.413 mm Hg)
 Log Koa (Koawin est ): 5.032
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.45E-008 
 Octanol/air (Koa) model: 2.64E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.97E-006 
 Mackay model : 4.36E-006 
 Octanol/air (Koa) model: 2.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.1282 E-12 cm3/molecule-sec
 Half-Life = 0.882 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.583 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.16E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 157.8
 Log Koc: 2.198 

 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 = 1.766 (BCF = 58.36)
 log Kow used: 3.20 (estimated)

 Volatilization from Water:
 Henry LC: 0.000445 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.92 hours
 Half-Life from Model Lake : 136.7 hours (5.695 days)

 Removal In Wastewater Treatment:
 Total removal: 22.64 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 7.01 percent
 Total to Air: 15.51 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.9 21.2 1000 
 Water 19.1 360 1000 
 Soil 77.6 720 1000 
 Sediment 0.466 3.24e+003 0 
 Persistence Time: 393 hr




 

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