(Z)-Aconitic Acid C6H6O6 structure Flashcard

C6H6O6 structure
Molecular FormulaC6H6O6
Average mass174.108 Da
Density1.7±0.1 g/cm3
Boiling Point542.6±50.0 °C at 760 mmHg
Flash Point296.0±26.6 °C
Molar Refractivity34.4±0.3 cm3
Polarizability13.7±0.5 10-24cm3
Surface Tension86.3±3.0 dyne/cm
Molar Volume104.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      122 °C (Literature) Indofine
      115-120 °C Alfa Aesar
      118 °C Jean-Claude Bradley Open Melting Point Dataset 6669
      115-120 °C Alfa Aesar A16010
      122 °C (Literature) Indofine
      125 °C FooDB FDB008306
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A16010
      36/37/38 Alfa Aesar A16010
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A16010
      H315-H319-H335 Alfa Aesar A16010
      P280g-P305+P351+P338 Alfa Aesar A16010
      Warning Alfa Aesar A16010
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A16010
  • Gas Chromatography
    • Retention Index (Kovats):

      1672 (estimated with error: 51) NIST Spectra mainlib_233684, mainlib_185909

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

Density: 1.7±0.1 g/cm3
Boiling Point: 542.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 89.8±6.0 kJ/mol
Flash Point: 296.0±26.6 °C
Index of Refraction: 1.571
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -4.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 112 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 86.3±3.0 dyne/cm
Molar Volume: 104.9±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) = -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 384.88 (Adapted Stein & Brown method)
 Melting Pt (deg C): 158.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.35E-007 (Modified Grain method)
 Subcooled liquid VP: 1.93E-005 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): 1.938e+005
 log Kow used: -0.14 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3.33e+005 mg/L (15 deg C)
 Exper. Ref: BEILSTEIN
 Water Sol (Exper. database match) = 4e+005 mg/L (25 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 333000.00
 Exper. Ref: BEILSTEIN
 Wat Sol (Exper. database match) = 400000.00
 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 : 1.58E-017 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.871E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.14 (KowWin est)
 Log Kaw used: -15.190 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.050
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8827
 Biowin2 (Non-Linear Model) : 0.9217
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.9082 (days )
 Biowin4 (Primary Survey Model) : 4.7532 (hours )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7933
 Biowin6 (MITI Non-Linear Model): 0.7959
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3489
 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): 0.00257 Pa (1.93E-005 mm Hg)
 Log Koa (Koawin est ): 15.050
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00117 
 Octanol/air (Koa) model: 275 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0404 
 Mackay model : 0.0853 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.9058 E-12 cm3/molecule-sec
 Half-Life = 0.829 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.945 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 57.51
 Log Koc: 1.760 

 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: -0.14 (estimated)

 Volatilization from Water:
 Henry LC: 1.58E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.89E+013 hours (2.037E+012 days)
 Half-Life from Model Lake : 5.334E+014 hours (2.223E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.84e-009 10.9 1000 
 Water 26.7 55.9 1000 
 Soil 73.3 112 1000 
 Sediment 0.0344 503 0 
 Persistence Time: 123 hr


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