Pyrogallol C6H6O3 structure – Flashcards

Flashcard maker : Ewan Knight

C6H6O3 structure
Molecular Formula C6H6O3
Average mass 126.110 Da
Density 1.5±0.1 g/cm3
Boiling Point 309.0±0.0 °C at 760 mmHg
Flash Point 164.3±16.9 °C
Molar Refractivity 31.9±0.3 cm3
Polarizability 12.6±0.5 10-24cm3
Surface Tension 78.7±3.0 dyne/cm
Molar Volume 84.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Spectroscopy
    • Lambda Max:

      275 FooDB FDB008735
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      133 °C TCI P0570
      131-135 °C Alfa Aesar
      132 °C Oxford University Chemical Safety Data (No longer updated) More details
      132-135 °C Merck Millipore 3834, 822302
      134 °C Jean-Claude Bradley Open Melting Point Dataset 13615
      132 °C Jean-Claude Bradley Open Melting Point Dataset 15596
      133 °C Jean-Claude Bradley Open Melting Point Dataset 26445, 8366
      131-135 °C Alfa Aesar A13405, 44152
      131-135 °C SynQuest 2605-1-01
      131 °C LabNetwork LN00176893
    • Experimental Boiling Point:

      309 °C Alfa Aesar
      309 °C (Decomposes) Oxford University Chemical Safety Data (No longer updated) More details
      309 °C Alfa Aesar A13405, 44152
      309 °C SynQuest 2605-1-01
      309 °C LabNetwork LN00176893
      12 °C / 171.5 mmHg (53.6556 °C / 760 mmHg)
      FooDB FDB008735
    • Experimental LogP:

      0.294 Vitas-M STL163335
    • Experimental Flash Point:

      230 °C LabNetwork LN00176893
    • Experimental Gravity:

      1.45 g/mL Alfa Aesar A13405, 44152
      1.45 g/mL SynQuest 2605-1-01
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      133-134 °C J&K Scientific 944187
      133 °C TCI
      133 °C TCI P0570
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-29846]
      white crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but decolourises in light. Combustible. Incompatible with strong oxidising agents,alkalies, metal oxides, ammonia, antipyrine, phenol, iodine, lime water,menthol, potassium permanganate, stron
      g bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 789 mg kg-1, IPR-MUS LD50 400 mg kg-1, ORL-RBT LD50 1600 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-29846]
      20/21/22-68-52/53 Alfa Aesar 44152, A13405
      20/21/36/37/39 Novochemy
      [NC-29846]
      36/37-61 Alfa Aesar 44152, A13405
      6.1 Alfa Aesar 44152, A13405
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar 44152, A13405
      GHS07; GHS08 Biosynth W-104009
      GHS07; GHS09 Novochemy
      [NC-29846]
      H302; H312; H332; H341; H412 Biosynth W-104009
      H332; H403 Novochemy
      [NC-29846]
      H341-H302-H312-H332-H412 Alfa Aesar 44152, A13405
      IRRITANT Matrix Scientific 076126
      Irritant SynQuest 2605-1-01, 78543
      P261-P280-P281-P304+P340-P405-P501a Alfa Aesar 44152, A13405
      P273; P280 Biosynth W-104009
      P332+P313; P305+P351+P338 Novochemy
      [NC-29846]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Harmful/Mutagenic/Air Sensitive/Light Sensitive/Store under Argon SynQuest 2605-1-01
      Warning Alfa Aesar 44152, A13405
      Warning Biosynth W-104009
      Warning Novochemy
      [NC-29846]
      Xn Abblis Chemicals AB1002307
      Xn Novochemy
      [NC-29846]
  • Gas Chromatography
    • Retention Index (Kovats):

      1342 (estimated with error: 70) NIST Spectra mainlib_352473, replib_229604, replib_221120
    • Retention Index (Normal Alkane):

      1329 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 87661; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 19, 2004, 287-292.) NIST Spectra nist ri
      1341 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 87661; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Park, B.-S.; Lee, K.-G.; Takeoka, G.R., Comparison of three sample preparation methods on the recovery of volatiles from taheebo (Tabebuia impetiginosa Martius ex DC), Flavour Fragr. J., 19, 2004, 287-292.) NIST Spectra nist ri
    • Retention Index (Linear):

      1385.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 87661; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 309.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 164.3±16.9 °C
Index of Refraction: 1.677
Molar Refractivity: 31.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 41.94
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 41.17
Polar Surface Area: 61 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 78.7±3.0 dyne/cm
Molar Volume: 84.7±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) = 0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 281.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): 96.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.17E-005 (Modified Grain method)
 MP (exp database): 133 deg C
 BP (exp database): 309 deg C
 VP (exp database): 4.79E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0056 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.331e+004
 log Kow used: 0.97 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5.07e+005 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.2194e+005 mg/L
 Wat Sol (Exper. database match) = 507000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.07E-015 atm-m3/mole
 Group Method: 9.96E-015 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.642E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.97 (KowWin est)
 Log Kaw used: -12.605 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.575
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0349
 Biowin2 (Non-Linear Model) : 0.9810
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0896 (weeks )
 Biowin4 (Primary Survey Model) : 3.7849 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5543
 Biowin6 (MITI Non-Linear Model): 0.6705
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7920
 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): 0.747 Pa (0.0056 mm Hg)
 Log Koa (Koawin est ): 13.575
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.02E-006 
 Octanol/air (Koa) model: 9.23 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000145 
 Mackay model : 0.000321 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.4200 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.640 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000233 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 732.5
 Log Koc: 2.865 

 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: 0.97 (estimated)

 Volatilization from Water:
 Henry LC: 9.96E-015 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 6.601E+010 hours (2.751E+009 days)
 Half-Life from Model Lake : 7.201E+011 hours (3.001E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 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 2.27e-007 1.28 1000 
 Water 34.8 360 1000 
 Soil 65.1 720 1000 
 Sediment 0.0693 3.24e+003 0 
 Persistence Time: 608 hr




 

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