ChemSpider 2D Image | Hydroquinone | C6H6O2

Hydroquinone

  • Molecular FormulaC6H6O2
  • Average mass110.111 Da
  • Monoisotopic mass110.036781 Da
  • ChemSpider ID764

More details:



Featured data source



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

1,4-Benzenediol [ACD/Index Name]
1,4-Benzoquinol
1,4-benzosemiquinone
1,4-Dihydroxy-benzeen [Dutch]
1,4-Dihydroxybenzen
1,4-Dihydroxybenzen [Czech]
1,4-dihydroxybenzene
1,4-Dihydroxy-benzol [German]
1,4-Diidrobenzene [Italian]
123-31-9 [RN]
More...

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

AI3-00072 [DBID]
AIDS000964 [DBID]
AIDS-000964 [DBID]
AIDS220864 [DBID]
AIDS-220864 [DBID]
bmse000293 [DBID]
BSPBio_002291 [DBID]
C00530 [DBID]
c0091 [DBID]
C031927 [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light-tan, light-gray, or colorless crystals. NIOSH MX3500000
    • Safety:

      22-40-41-43-50-68 LKT Labs [H9618]
      22-40-41-43-68-50 Alfa Aesar A11411
      26-36/37/39-61 Alfa Aesar A11411
      9 Alfa Aesar A11411
      Danger Alfa Aesar A11411
      H302 H351 H318 H317 H341 H400 LKT Labs [H9618]
      H318-H341-H351-H400-H302-H317 Alfa Aesar A11411
      N, Muta., Carc., Xn, Xi LKT Labs [H9618]
      P280-P273-P305+P351+P338 Alfa Aesar A11411
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A11411
      Xn,N Abblis Chemicals AB1002199
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush Breathing: Respiratory support Swallow: Medical attention immediately NIOSH MX3500000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH MX3500000
    • Symptoms:

      Irritation eyes: conjunctivitis; keratitis (inflammation of the cornea); central nervous system excitement; colored urine, nausea, dizziness, suffocation, rapid breathing; muscle twitching, delirium; collapse; skin irritation, sensitization, dermatitis NIOSH MX3500000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH MX3500000
      ROS inhibitor TargetMol T0673
    • Incompatibility:

      Strong oxidizers, alkalis NIOSH MX3500000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash (>7%) NIOSH MX3500000
    • Exposure Limits:

      NIOSH REL : C 2 mg/m 3 [15-minute] OSHA PEL : TWA 2 mg/m 3 NIOSH MX3500000
    • Chemical Class:

      A benzenediol comprising benzene core carrying two hydroxy substituents <ital>para</ital> to each other. ChEBI CHEBI:17594, CHEBI:17977
      A member of the class of benzosemiquinones which results from the removal of one hydrogen atom with its electron from hydroquinone (or from the addition of one hydrogen atom with its electron to <ital >p</ital>-benzoquinone). ChEBI CHEBI:17594, CHEBI:17977
    • Compound Source:

      synthetic Microsource [01504237]
    • Bio Activity:

      Antioxidant TargetMol T0673
      Hydroquinone is an inhibitor and antioxidant, also is an intermediate in the synthesis of dyes, motor fuels, and oils. MedChem Express http://www.medchemexpress.com/2-Aminoheptane.html, HY-B0951
      Immunology/Inflammation TargetMol T0673
      Others MedChem Express HY-B0951
  • Gas Chromatography
    • Retention Index (Kovats):

      1122 (estimated with error: 70) NIST Spectra mainlib_228148, replib_378089, replib_220980, replib_150465
      1334 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 123319; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri
      1327 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 180 C; CAS no: 123319; Active phase: OV-1; Substrate: Chromosorb W HMDS (100-120 mesh); Data type: Kovats RI; Authors: Radecki, A.; Grzybowski, J., Linear relationship between retention indices and chemical structure of phenols, J. Chromatogr., 152, 1978, 211-213.) NIST Spectra nist ri
    • Retention Index (Lee):

      220.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 123319; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
      207.49 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 270 C; Start time: 2 min; CAS no: 123319; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Williams, P.T.; Horne, P.A., Analysis of aromatic hydrocarbons in pyrolytic oil derived from biomass, J. Anal. Appl. Pyrolysis, 31, 1995, 15-37.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1334 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 123319; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri
      1241 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (3 min) ^ 6 0C/min -> 150 0C (1 min) ^ 10 0C/min -> 250 0C (10 min); CAS no: 123319; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Xian, Q.-M.; Chen, H.-D.; Zou, H.-H., Allelopathic activity of volatile substance from submerged macrophytes on Microcystin aeruginosa, Acta Ecologica Sinica, 26(11), 2006, 3549-3554.) NIST Spectra nist ri
    • Retention Index (Linear):

      2693 (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: 50 C; End T: 230 C; End time: 30 min; Start time: 4 min; CAS no: 123319; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Minegishi, Y.; Osajima, Y., Isolation and identification of volatile flavor compounds in nonfermented coarse-cut sausage. Flavor as a quality factor of nonfermented sausage. 1, J. Agric. Food Chem., 41(4), 1993, 647-652.) 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: 286.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 141.6±14.4 °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: 0.64
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.48
ACD/KOC (pH 5.5): 46.05
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 46.00
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) =  0.59
       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):  1.64E-005  (Modified Grain method)
    MP  (exp database):  172.3 deg C
    BP  (exp database):  287 deg C
    VP  (exp database):  2.40E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000687 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):  1.295e+005
       log Kow used: 0.59 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.2e+004 mg/L (25 deg C)
        Exper. Ref:  GRANGER,FS & NELSON,JM (1921)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1003e+005 mg/L
    Wat Sol (Exper. database match) =  72000.00
       Exper. Ref:  GRANGER,FS & NELSON,JM (1921)

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

 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: 4.73E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (exp database)
  Log Kaw used:  -8.714  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.304
      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):  0.0916 Pa (0.000687 mm Hg)
  Log Koa (Koawin est  ): 9.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-005 
       Octanol/air (Koa) model:  0.000494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00118 
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  0.038 

 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): 0.0019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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: 0.59 (expkow database)

 Volatilization from Water:
    Henry LC:  4.73E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.299E+007  hours   (5.412E+005 days)
    Half-Life from Model Lake : 1.417E+008  hours   (5.904E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00113         11.1         1000       
   Water     37.1            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form