ChemSpider 2D Image | catechol | C6H6O2

catechol

  • Molecular FormulaC6H6O2
  • Average mass110.111 Da
  • Monoisotopic mass110.036781 Da
  • ChemSpider ID13837760

More details:



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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2-Benzenediol [ACD/Index Name]
1,2-Benzènediol [French]
1,2-Benzoldiol [German]
1,2-dihydroxybenzene
120-80-9 [RN]
benzenediol
Benzol-1,2-diol [German]
Brenzcatechin [German] [ACD/IUPAC Name]
catechol [Wiki]
dihydroxybenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

135011_SIAL [DBID]
430749_ALDRICH [DBID]
AB-131/40235236 [DBID]
AI3-03995 [DBID]
AIDS108194 [DBID]
AIDS-108194 [DBID]
bmse000385 [DBID]
BRN 0471401 [DBID]
C.I. 76500 [DBID]
C00090 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless, crystalline solid with a faint odor. [Note: Discolors to brown in air & light.] NIOSH UX1050000
      white to tan solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Substances to be avoided include acid chlorides, acid anhydrides,bases, oxidizing agents, nitric acid. Light sensitive; maydiscolour on exposure to air. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 260 mg kg-1, ORL-MUS LD50 260 mg kg-1, SKN-RBT LD50 800 mg kg-1, ORL-GPG LD50 210 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      21/22-36/38 Alfa Aesar A10164
      22-26-37 Alfa Aesar A10164
      6.1 Alfa Aesar A10164
      DANGER: CORROSIVE, causes CNS injury, skin and eye burns Alfa Aesar A10164
      DANGER: POISON, causes CNS injury, birth defects, irritation Alfa Aesar A10164
      GHS07 Biosynth W-109068
      H302; H312; H315; H319 Biosynth W-109068
      H302-H312-H315-H319 Alfa Aesar A10164
      P280; P305+P351+P338 Biosynth W-109068
      P280-P305+P351+P338-P362-P301+P312-P312-P501a Alfa Aesar A10164
      Safety glasses. Suitable ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10164
      Warning Biosynth W-109068
      Xn Abblis Chemicals AB1002105
    • First-Aid:

      Eye: Irrigate immediately Skin: Water wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH UX1050000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH UX1050000
    • Symptoms:

      Irritation eyes, skin, respiratory system; skin sensitization, dermatitis; lacrimation (discharge of tears), burns eyes; convulsions, increased blood pressure, kidney injury NIOSH UX1050000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, kidneys NIOSH UX1050000
    • Incompatibility:

      Strong oxidizers, nitric acid NIOSH UX1050000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash NIOSH UX1050000
    • Exposure Limits:

      NIOSH REL : TWA 5 ppm (20 mg/m 3 ) [skin] OSHA PEL ?: none NIOSH UX1050000
  • Gas Chromatography
    • Retention Index (Kovats):

      1122 (estimated with error: 70) NIST Spectra mainlib_227771, replib_156240, replib_290636
    • Retention Index (Normal Alkane):

      1210 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 9 min; Start time: 1 min; CAS no: 120809; Active phase: ZB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production - influence of geographical source and extraction depth, J. Agric. Food Chem., 57(6), 2009, 2385-2391.) NIST Spectra nist ri
      1209.1 (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: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 120809; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri
      1208.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 4 0C/min -> 240 0C ^ 39 0C/min -> 280 0C; CAS no: 120809; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Faix, O.; Meier, D.; Fortmann, I., Thermal degradation products of wood. Gas chromatographic separation and mass spectrometric characterization of monomeric lignin derived products, Holz Roh- Werkst., 48, 1990, 281-285.) NIST Spectra nist ri
      1215 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 140 C; CAS no: 120809; Active phase: Apieson L; Carrier gas: Nitrogen; Substrate: Chromosorb W HMDS (60-80 mesh); Data type: Normal alkane RI; Authors: Hedin, P.A.; Minyard, J.P.; Thompson, A.C., Chromatographic and spectral analysis of phenolic acids and related compounds, J. Chromatogr., 30, 1967, 43-53.) NIST Spectra nist ri
      2718 (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: 210 C; End time: 70 min; Start time: 5 min; CAS no: 120809; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Moon, J.-K.; Shibamoto, T., Role of roasting conditions in the profile of volatile flavor chemicals formed from coffee beans, J. Agric. Food Chem., 57(13), 2009, 5823-5831.) NIST Spectra nist ri
    • Retention Index (Linear):

      1199.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min) =>15C/min =>180C =>5C/min =>280C (10min); CAS no: 120809; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Re-Poppi, N.; Santiago-Silva, M., Polycyclic aromatic hydrocarbons and other selected organic compounds in ambient air of Campo Grande City, Brazil, Atmos. Environ., 39, 2005, 2839-2850.) NIST Spectra nist ri
      1200.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=>15C/min=>180C=>5C/min=>280C(5min); CAS no: 120809; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) NIST Spectra nist ri
      1197 (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: 4 K/min; Start T: 50 C; End T: 290 C; CAS no: 120809; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: da Silva, U.F.; Borba, E.L.; Semir, J.; Marsaioli, A.J., A simple solid injection device for the analyses of Bulbophyllum (Orchidaceae) volatiles, Phytochemistry, 50, 1999, 31-34.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 245.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 137.2±0.0 °C
Index of Refraction: 1.612
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.58
ACD/KOC (pH 5.5): 86.75
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.55
ACD/KOC (pH 7.4): 86.08
Polar Surface Area: 40 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 86.3±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) =  1.03
    Log Kow (Exper. database match) =  0.88
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00114  (Modified Grain method)
    MP  (exp database):  105 deg C
    BP  (exp database):  245 deg C
    VP  (exp database):  3.66E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0226 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):  7.323e+004
       log Kow used: 0.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.61e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1003e+005 mg/L
    Wat Sol (Exper. database match) =  461000.00
       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 :   5.83E-011  atm-m3/mole
   Group Method:   8.10E-011  atm-m3/mole
   Exper Database: 3.14E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.255E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (exp database)
  Log Kaw used:  -6.892  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9267
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7683  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5459
   Biowin6 (MITI Non-Linear Model):   0.6909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6158
 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):  3.01 Pa (0.0226 mm Hg)
  Log Koa (Koawin est  ): 7.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-007 
       Octanol/air (Koa) model:  1.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.6E-005 
       Mackay model           :  7.96E-005 
       Octanol/air (Koa) model:  0.00116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2235 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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: 0.88 (expkow database)

 Volatilization from Water:
    Henry LC:  3.14E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.957E+005  hours   (8152 days)
    Half-Life from Model Lake : 2.135E+006  hours   (8.894E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0582          2.47         1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0727          3.24e+003    0          
     Persistence Time: 538 hr




                    

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