UNII:56E8224ZFJ C7H12O structure

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C7H12O structure
Molecular Formula C7H12O
Average mass 112.170 Da
Density 0.9±0.1 g/cm3
Boiling Point 163.7±8.0 °C at 760 mmHg
Flash Point 46.7±0.0 °C
Molar Refractivity 32.5±0.3 cm3
Polarizability 12.9±0.5 10-24cm3
Surface Tension 28.4±3.0 dyne/cm
Molar Volume 122.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -14 °C Alfa Aesar
      -14 °C Jean-Claude Bradley Open Melting Point Dataset 2919
      -14 °C Alfa Aesar A14741
      -13.9 °C FooDB FDB008147, FDB008148
    • Experimental Boiling Point:

      162-163 °C Alfa Aesar
      325 F (162.7778 °C)
      NIOSH GW1750000
      162-163 °C Food and Agriculture Organization of the United Nations 2-Methylcyclohexanone
      162-163 °C Alfa Aesar A14741
      20 °C / 89 mmHg (81.2066 °C / 760 mmHg)
      FooDB FDB008147, FDB008148
    • Experimental Vapor Pressure:

      1 mmHg NIOSH GW1750000
    • Experimental LogP:

      1.254 Vitas-M STL146528
    • Experimental Flash Point:

      46 °C Alfa Aesar
      118 F (47.7778 °C)
      NIOSH GW1750000
      46 °C Alfa Aesar
      46 °F (7.7778 °C)
      Alfa Aesar A14741
      48 °C LabNetwork LN00009182
    • Experimental Freezing Point:

      7 F (-13.8889 °C)
      NIOSH GW1750000
    • Experimental Gravity:

      20 g/mL Merck Millipore 3533
      20 g/l Merck Millipore 3533, 820787
      0.925 g/mL Alfa Aesar A14741
    • Experimental Refraction Index:

      1.448 Alfa Aesar A14741
      1.444-1.45 Food and Agriculture Organization of the United Nations 2-Methylcyclohexanone
      20 FooDB FDB008147, FDB008148
    • Experimental Solubility:

      Insoluble NIOSH GW1750000
  • Miscellaneous
    • Appearance:

      Colorless liquid with a weak, peppermint-like odor. NIOSH GW1750000
      Colourless liquid; weak peppermint scent Food and Agriculture Organization of the United Nations 2-Methylcyclohexanone
    • Safety:

      10/20/2013 12:00:00 AM Alfa Aesar A14741
      10-20 Alfa Aesar A14741
      20-Oct Alfa Aesar A14741
      25 Alfa Aesar A14741
      3 Alfa Aesar A14741
      DANGER: FLAMMABLE, harmful if swallowed or inhaled. Alfa Aesar A14741
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A14741
      H226-H332 Alfa Aesar A14741
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar A14741
      Warning Alfa Aesar A14741
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH GW1750000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH GW1750000
    • Symptoms:

      In animals: irritation eyes, mucous membrane; narcosis; dermatitis NIOSH GW1750000
    • Target Organs:

      Skin, respiratory system, liver, kidneys, central nervous system NIOSH GW1750000
    • Incompatibility:

      Strong oxidizers NIOSH GW1750000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH GW1750000
    • Exposure Limits:

      NIOSH REL : TWA 50 ppm (230 mg/m 3 ) ST 75 ppm (345 mg/m 3 ) [skin] OSHA PEL ?: TWA 100 ppm (460 mg/m 3 ) [skin] NIOSH GW1750000
  • Gas Chromatography
    • Retention Index (Kovats):

      952 (estimated with error: 57) NIST Spectra mainlib_114309, replib_20191, replib_49858, replib_228425, replib_162075
      929 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 583608; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(2), 1997, 314-318, In original 328-332.) NIST Spectra nist ri
      932 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 90 C; CAS no: 583608; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(2), 1997, 314-318, In original 328-332.) NIST Spectra nist ri
      935 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 583608; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(2), 1997, 314-318, In original 328-332.) NIST Spectra nist ri
      937 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 583608; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 110 C; CAS no: 583608; Active phase: SE-30; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Syomina, L.A.; Samusenko, A.L., Temperature changes of sorption parameters of di-n-alkylketones and methylcyclohexanones in capillary gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(2), 1997, 314-318, In original 328-332.) NIST Spectra nist ri
      954 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 583608; Active phase: Apiezon L; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Paris, C.; Alexandre, P., Stereochemical Investigation of Cyclohexane and Terpene Compounds by Gas Chromatography, J. Chromatogr. Sci., 10, 1972, 402-411.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      914 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 583608; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003.) NIST Spectra nist ri
      924 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 80 C; CAS no: 583608; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003.) NIST Spectra nist ri
      930 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 583608; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air – Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      953.1 (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: 583608; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 163.7±8.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 46.7±0.0 °C
Index of Refraction: 1.442
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 5.09
ACD/KOC (pH 5.5): 111.47
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 5.09
ACD/KOC (pH 7.4): 111.47
Polar Surface Area: 17 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 122.9±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) = 1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 170.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): -21.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.01 (Mean VP of Antoine & Grain methods)
 BP (exp database): 162-163 deg C
 VP (exp database): 2.25E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5142
 log Kow used: 1.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 15228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.79E-005 atm-m3/mole
 Group Method: 2.81E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.640E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.54 (KowWin est)
 Log Kaw used: -2.557 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.097
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7010
 Biowin2 (Non-Linear Model) : 0.7237
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9288 (weeks )
 Biowin4 (Primary Survey Model) : 3.6637 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5879
 Biowin6 (MITI Non-Linear Model): 0.7225
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0760
 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): 300 Pa (2.25 mm Hg)
 Log Koa (Koawin est ): 4.097
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1E-008 
 Octanol/air (Koa) model: 3.07E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.61E-007 
 Mackay model : 8E-007 
 Octanol/air (Koa) model: 2.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.5555 E-12 cm3/molecule-sec
 Half-Life = 0.789 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.469 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.81E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 25.05
 Log Koc: 1.399 

 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 = 0.488 (BCF = 3.08)
 log Kow used: 1.54 (estimated)

 Volatilization from Water:
 Henry LC: 2.81E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 23.15 hours
 Half-Life from Model Lake : 341.3 hours (14.22 days)

 Removal In Wastewater Treatment:
 Total removal: 3.48 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.87 percent
 Total to Air: 1.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.56 18.9 1000 
 Water 37.7 360 1000 
 Soil 59.6 720 1000 
 Sediment 0.0916 3.24e+003 0 
 Persistence Time: 349 hr




 

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