Hydroquinone C6H6O2 structure

C6H6O2 structure
Molecular Formula C6H6O2
Average mass 110.111 Da
Density 1.3±0.1 g/cm3
Boiling Point 286.0±0.0 °C at 760 mmHg
Flash Point 141.6±14.4 °C
Molar Refractivity 30.0±0.3 cm3
Polarizability 11.9±0.5 10-24cm3
Surface Tension 57.2±3.0 dyne/cm
Molar Volume 86.3±3.0 cm3
  • 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
    • 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




 

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