1-Cyclohexenecarboxylic Acid C7H10O2 structure

Flashcard maker : Judith Simpson

Molecular Formula C7H10O2
Average mass 126.153 Da
Density 1.1±0.1 g/cm3
Boiling Point 244.3±19.0 °C at 760 mmHg
Flash Point 111.0±16.2 °C
Molar Refractivity 33.4±0.3 cm3
Polarizability 13.2±0.5 10-24cm3
Surface Tension 46.2±3.0 dyne/cm
Molar Volume 110.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      30-34 °C Alfa Aesar
      32 °C Jean-Claude Bradley Open Melting Point Dataset 226
      38 °C Jean-Claude Bradley Open Melting Point Dataset 23463
      30-34 °C Alfa Aesar A10741
      37 °C LabNetwork LN00183224
    • Experimental Boiling Point:

      138-140 deg C / 14 mm (290.9628-293.6391 °C / 760 mmHg)
      Alfa Aesar
      138-140 °C / 14 mm (290.9628-293.6391 °C / 760 mmHg)
      Alfa Aesar A10741
      128 °C / 6 mm (308.3936 °C / 760 mmHg)
      LabNetwork LN00183224
    • Experimental Flash Point:

      37 °C TCI C1296
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar A10741
    • Experimental Gravity:

      1.1 g/mL Alfa Aesar A10741
    • Experimental Refraction Index:

      1.499 Alfa Aesar A10741
  • Miscellaneous
    • Appearance:

      White Powder Novochemy
      [NC-38305]
    • Safety:

      20/21/22 Novochemy
      [NC-38305]
      20/21/36/37/39 Novochemy
      [NC-38305]
      26-36/37/39-45 Alfa Aesar A10741
      34 Alfa Aesar A10741
      8 Alfa Aesar A10741
      Danger Alfa Aesar A10741
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A10741
      GHS07; GHS09 Novochemy
      [NC-38305]
      H304; H332 Novochemy
      [NC-38305]
      H314 Alfa Aesar A10741
      IRRITANT Matrix Scientific 082912
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A10741
      P332+P313; P305+P351+P338 Novochemy
      [NC-38305]
      R22 Novochemy
      [NC-38305]
      Warning Novochemy
      [NC-38305]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10741
  • Gas Chromatography
    • Retention Index (Kovats):

      1148 (estimated with error: 51) NIST Spectra mainlib_2528, replib_133284, replib_265790

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

Density: 1.1±0.1 g/cm3
Boiling Point: 244.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.0±6.0 kJ/mol
Flash Point: 111.0±16.2 °C
Index of Refraction: 1.519
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 3.25
ACD/KOC (pH 5.5): 54.02
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 110.0±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) = 2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 241.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 45.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0322 (Modified Grain method)
 MP (exp database): 38 deg C
 BP (exp database): 241 deg C
 Subcooled liquid VP: 0.0422 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2716
 log Kow used: 2.27 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 7000 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5783.9 mg/L
 Wat Sol (Exper. database match) = 7000.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.51E-007 atm-m3/mole
 Group Method: 2.39E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.968E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.27 (KowWin est)
 Log Kaw used: -4.647 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.917
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7602
 Biowin2 (Non-Linear Model) : 0.8653
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2850 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0513 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6031
 Biowin6 (MITI Non-Linear Model): 0.7297
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4693
 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): 5.63 Pa (0.0422 mm Hg)
 Log Koa (Koawin est ): 6.917
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.33E-007 
 Octanol/air (Koa) model: 2.03E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.93E-005 
 Mackay model : 4.27E-005 
 Octanol/air (Koa) model: 0.000162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 36.0587 E-12 cm3/molecule-sec
 Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.560 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 3.1E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.49
 Log Koc: 1.161 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 2.27 (estimated)

 Volatilization from Water:
 Henry LC: 2.39E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2753 hours (114.7 days)
 Half-Life from Model Lake : 3.012E+004 hours (1255 days)

 Removal In Wastewater Treatment:
 Total removal: 2.60 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.49 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.402 2.44 1000 
 Water 30 208 1000 
 Soil 69.5 416 1000 
 Sediment 0.13 1.87e+003 0 
 Persistence Time: 275 hr




 

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