ChemSpider 2D Image | benzoquinone | C6H4O2

benzoquinone

  • Molecular FormulaC6H4O2
  • Average mass108.095 Da
  • Monoisotopic mass108.021126 Da
  • ChemSpider ID4489

More details:



Featured data source



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

1,4-Benzochinon [German] [ACD/IUPAC Name]
1,4-Benzoquinone [ACD/IUPAC Name]
1,4-Benzoquinone [French] [ACD/IUPAC Name]
1,4-Dihydrobenzoquinone
106-51-4 [RN]
2,5-Cyclohexadiene-1,4-dione [ACD/Index Name]
benzoquinone [Wiki]
Cyclohexadiene-1,4-dione
para-benzoquinone
para-quinone
More...

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

12309_FLUKA [DBID]
AI3-09068 [DBID]
AIDS000153 [DBID]
AIDS-000153 [DBID]
B10358_ALDRICH [DBID]
C004532 [DBID]
C00472 [DBID]
c0261 [DBID]
C15602 [DBID]
Caswell No. 719C [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      gold powder Oxford University Chemical Safety Data (No longer updated) More details
      Pale-yellow solid with an acrid, chlorine-like odor. NIOSH DK2625000
    • Stability:

      Stable, but light sensitive. Incompatible with strong oxidizing agents.Flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/25-36/37/38-50 Alfa Aesar A13162
      23/25-36/37/38-50 LKT Labs [B1853]
      26-28-45-61 Alfa Aesar A13162
      6.1 Alfa Aesar A13162
      Danger Alfa Aesar A13162
      DANGER: POISON, severe eye, skin and lung irritant Alfa Aesar A13162
      H301-H331-H400-H315-H319-H335 Alfa Aesar A13162
      H331 H301 H315 H319 H335 LKT Labs [B1853]
      P280h-P273-P305+P351+P338-P309-P310-P302+P352 Alfa Aesar A13162
      Safety glasses, gloves. Effective ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      T, N LKT Labs [B1853]
      T,N Abblis Chemicals AB1002099
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH DK2625000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH DK2625000
    • Symptoms:

      Eye irritation, conjunctivitis; keratitis (inflammation of the cornea); skin irritation NIOSH DK2625000
    • Target Organs:

      Eyes, skin NIOSH DK2625000
    • Incompatibility:

      Strong oxidizers NIOSH DK2625000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH DK2625000
    • Exposure Limits:

      NIOSH REL : TWA 0.4 mg/m 3 (0.1 ppm) OSHA PEL : TWA 0.4 mg/m 3 (0.1 ppm) NIOSH DK2625000
  • Gas Chromatography
    • Retention Index (Kovats):

      1026 (estimated with error: 57) NIST Spectra mainlib_227766, replib_291109, replib_1437, replib_379808
      905 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 106514; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      912 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 106514; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      919 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 106514; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      923 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 210 C; CAS no: 106514; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb P AW DMCS; Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1562 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 106514; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb P AW DMCS (60-80 mesh); Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1570 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 190 C; CAS no: 106514; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb P AW DMCS (60-80 mesh); Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1579 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 106514; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb P AW DMCS (60-80 mesh); Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
      1587 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 210 C; CAS no: 106514; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Chromosorb P AW DMCS (60-80 mesh); Data type: Kovats RI; Authors: Llobera, A.; Garcia-Raso, A., Gas chromatographic behaviour of several p-quinones, J. Chromatogr., 393, 1987, 305-311.) NIST Spectra nist ri
    • Retention Index (Lee):

      143.19 (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: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 106514; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      147.33 (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: 40 C; End T: 310 C; Start time: 1 min; CAS no: 106514; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      888 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 106514; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) 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: 174.0±15.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 59.3±17.4 °C
Index of Refraction: 1.543
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.09
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.09
Polar Surface Area: 34 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 86.0±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) =  0.25
    Log Kow (Exper. database match) =  0.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0256  (Modified Grain method)
    MP  (exp database):  115.7 deg C
    VP  (exp database):  9.00E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.71 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):  7.448e+004
       log Kow used: 0.20 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.11e+004 mg/L (18 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11100 mg/L
    Wat Sol (Exper. database match) =  11100.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.79E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.889E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (exp database)
  Log Kaw used:  -2.708  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7097
   Biowin2 (Non-Linear Model)     :   0.6382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9153  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6508
   Biowin6 (MITI Non-Linear Model):   0.7660
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2418
 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):  94.7 Pa (0.71 mm Hg)
  Log Koa (Koawin est  ): 2.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-008 
       Octanol/air (Koa) model:  1.99E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.14E-006 
       Mackay model           :  2.54E-006 
       Octanol/air (Koa) model:  1.59E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5120 E-12 cm3/molecule-sec
      Half-Life =     2.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.447 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 1.84E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.387
      Log Koc:  0.142 

 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: 0.20 (expkow database)

 Volatilization from Water:
    Henry LC:  4.79E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      13.77  hours
    Half-Life from Model Lake :      237.4  hours   (9.891 days)

 Removal In Wastewater Treatment:
    Total removal:               4.33  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                2.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.5             32.6         1000       
   Water     47.4            360          1000       
   Soil      47              720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 281 hr




                    

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