Cycloheptanol C7H14O structure

C7H14O structure
Molecular Formula C7H14O
Average mass 114.186 Da
Density 0.9±0.1 g/cm3
Boiling Point 181.8±8.0 °C at 760 mmHg
Flash Point 71.1±0.0 °C
Molar Refractivity 33.9±0.3 cm3
Polarizability 13.4±0.5 10-24cm3
Surface Tension 31.5±3.0 dyne/cm
Molar Volume 121.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-42356]
    • Safety:

      20/21/22 Novochemy
      [NC-42356]
      20/21/36/37/39 Novochemy
      [NC-42356]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17857
      Flammable SynQuest 2202-1-X0, 62364
      GHS07; GHS09 Novochemy
      [NC-42356]
      H332; H403 Novochemy
      [NC-42356]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-42356]
      R52/962 Novochemy
      [NC-42356]
      Warning Novochemy
      [NC-42356]
  • Gas Chromatography
    • Retention Index (Kovats):

      1027 (estimated with error: 41) NIST Spectra mainlib_231724, replib_163675, replib_363981
      1028 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 502410; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1040.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 502410; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1022 (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: 502410; 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 (Linear):

      1566 (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: 175 C; End time: 20 min; Start time: 5 min; CAS no: 502410; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) 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: 181.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 48.7±6.0 kJ/mol
Flash Point: 71.1±0.0 °C
Index of Refraction: 1.471
Molar Refractivity: 33.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.89
ACD/KOC (pH 5.5): 228.81
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.89
ACD/KOC (pH 7.4): 228.81
Polar Surface Area: 20 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 121.2±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) = 2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 184.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): -22.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.18 (Mean VP of Antoine & Grain methods)
 MP (exp database): 2 deg C
 BP (exp database): 185 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5184
 log Kow used: 2.13 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 24806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.50E-006 atm-m3/mole
 Group Method: 5.23E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.217E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.13 (KowWin est)
 Log Kaw used: -3.576 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.706
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8519
 Biowin2 (Non-Linear Model) : 0.9245
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1068 (weeks )
 Biowin4 (Primary Survey Model) : 3.8124 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6644
 Biowin6 (MITI Non-Linear Model): 0.8210
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2882
 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): 21.5 Pa (0.161 mm Hg)
 Log Koa (Koawin est ): 5.706
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.4E-007 
 Octanol/air (Koa) model: 1.25E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.05E-006 
 Mackay model : 1.12E-005 
 Octanol/air (Koa) model: 9.98E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.8909 E-12 cm3/molecule-sec
 Half-Life = 0.566 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.794 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.11E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.95
 Log Koc: 1.175 

 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 = 0.939 (BCF = 8.687)
 log Kow used: 2.13 (estimated)

 Volatilization from Water:
 Henry LC: 5.23E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 120.7 hours (5.03 days)
 Half-Life from Model Lake : 1407 hours (58.6 days)

 Removal In Wastewater Treatment:
 Total removal: 2.67 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.28 percent
 Total to Air: 0.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.34 13.6 1000 
 Water 30.2 360 1000 
 Soil 68.4 720 1000 
 Sediment 0.124 3.24e+003 0 
 Persistence Time: 424 hr




 

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