Cycloheptanone C7H12O structure

C7H12O structure
Molecular Formula C7H12O
Average mass 112.170 Da
Density 0.9±0.1 g/cm3
Boiling Point 180.0±0.0 °C at 760 mmHg
Flash Point 55.6±0.0 °C
Molar Refractivity 32.4±0.3 cm3
Polarizability 12.8±0.5 10-24cm3
Surface Tension 31.5±3.0 dyne/cm
Molar Volume 120.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1011 (estimated with error: 57) NIST Spectra mainlib_230264, replib_113983, replib_20195, replib_62222
      1009 (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: 502421; 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.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      979 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 75 C; CAS no: 502421; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      985 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 90 C; CAS no: 502421; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      992 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 105 C; CAS no: 502421; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 1216, 2009, 1630-1639.) NIST Spectra nist ri
      1008 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 502421; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      981 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 502421; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      989 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 502421; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      999 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 502421; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      987 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 502421; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Non-Traditional Criteria for Gas-Chromatographic and Chromato-Mass-Spectrometric Identification of Organic Compounds, Zh. Anal. Khim., 53(8), 1998, 828-835, In original 828-835.) NIST Spectra nist ri
      989.4 (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: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 502421; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1010 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 502421; 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
      1015 (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: 502421; Active phase: RTX-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Adamova, M.; Orinak, A.; Halas, L., Retention indices as identification tool in pyrolysis-capillary gas chromatography, J. Chromatogr. A, 1087, 2005, 131-141.) NIST Spectra nist ri
      1495 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 502421; 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):

      1005.1 (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: 40 C; End T: 300 C; End time: 10 min; Start time: 2 min; CAS no: 502421; Active phase: RTX-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adamova, M.; Orinak, A.; Halas, L., Retention indices as identification tool in pyrolysis-capillary gas chromatography, J. Chromatogr. A, 1087, 2005, 131-141.) NIST Spectra nist ri
      1015.5 (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: 40 C; End T: 300 C; End time: 10 min; Start time: 2 min; CAS no: 502421; Active phase: RTX-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adamova, M.; Orinak, A.; Halas, L., Retention indices as identification tool in pyrolysis-capillary gas chromatography, J. Chromatogr. A, 1087, 2005, 131-141.) 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: 180.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 55.6±0.0 °C
Index of Refraction: 1.450
Molar Refractivity: 32.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.79
ACD/KOC (pH 5.5): 106.80
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.79
ACD/KOC (pH 7.4): 106.80
Polar Surface Area: 17 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 120.7±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) = 1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 178.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): -18.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.42 (Mean VP of Antoine & Grain methods)
 MP (exp database): < 25 deg C
 BP (exp database): 178.5 deg C
 VP (exp database): 1.25E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4450
 log Kow used: 1.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 23483 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: 1.81E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.710E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.62 (KowWin est)
 Log Kaw used: -2.557 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.177
 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) : 0.6145
 Biowin6 (MITI Non-Linear Model): 0.8235
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2759
 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): 167 Pa (1.25 mm Hg)
 Log Koa (Koawin est ): 4.177
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.8E-008 
 Octanol/air (Koa) model: 3.69E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.5E-007 
 Mackay model : 1.44E-006 
 Octanol/air (Koa) model: 2.95E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.5101 E-12 cm3/molecule-sec
 Half-Life = 0.792 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.500 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 27.94
 Log Koc: 1.446 

 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 = 0.545 (BCF = 3.508)
 log Kow used: 1.62 (estimated)

 Volatilization from Water:
 Henry LC: 1.81E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 35.34 hours (1.472 days)
 Half-Life from Model Lake : 474.3 hours (19.76 days)

 Removal In Wastewater Treatment:
 Total removal: 2.99 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.90 percent
 Total to Air: 0.99 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.28 19 1000 
 Water 36.5 360 1000 
 Soil 61.1 720 1000 
 Sediment 0.0931 3.24e+003 0 
 Persistence Time: 368 hr




 

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