benzoquinone C6H4O2 structure – Flashcards

Flashcard maker : Alexandra Robertson

Molecular Formula C6H4O2
Average mass 108.095 Da
Density 1.3±0.1 g/cm3
Boiling Point 174.0±15.0 °C at 760 mmHg
Flash Point 59.3±17.4 °C
Molar Refractivity 27.1±0.3 cm3
Polarizability 10.8±0.5 10-24cm3
Surface Tension 47.8±3.0 dyne/cm
Molar Volume 86.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      113 °C TCI B0887, B0089
      112-115 °C Alfa Aesar
      113-115 °C Oxford University Chemical Safety Data (No longer updated) More details
      115.7 °C LKT Labs
      [B1853]
      112-115 °C Merck Millipore 1360, 802410
      115.7 °C Jean-Claude Bradley Open Melting Point Dataset 21672
      114 °C Jean-Claude Bradley Open Melting Point Dataset 13404, 14961, 8217
      112-115 °C Alfa Aesar A13162
      113-115 °C Oakwood 094629
      113 °C Biosynth J-503966
      107-111 °C (Decomposes) LabNetwork LN00194634
      115.7 °C FooDB FDB005755
    • Experimental Boiling Point:

      180 °C (Sublimes) Alfa Aesar
      180 °C Oxford University Chemical Safety Data (No longer updated) More details
      180 °C (Sublimes) Alfa Aesar A13162
      174 °C Biosynth J-503966
      293 °C LabNetwork LN00194634
    • Experimental Ionization Potent:

      9.68 Ev NIOSH DK2625000
    • Experimental LogP:

      0.265 Vitas-M STK398389
    • Experimental Flash Point:

      77 °C Alfa Aesar
      100-200 F (37.7778-93.3333 °C)
      NIOSH DK2625000
      77 °C Alfa Aesar
      77 °F (25 °C)
      Alfa Aesar A13162
      38 °C LabNetwork LN00194634
    • Experimental Gravity:

      1.318 g/mL Alfa Aesar A13162
      59.3 g/mL Biosynth J-503966
    • Experimental Solubility:

      -0.99 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
      Slight NIOSH DK2625000
      Slightly soluble in water. Soluble in alcohol, ether or alkalies. LKT Labs
      [B1853]
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      113 °C TCI
      113 °C TCI B0887, B0089
  • 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      gold powder Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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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