ChemSpider 2D Image | 3,5-Dihydroxybenzaldehyde | C7H6O3


  • Molecular FormulaC7H6O3
  • Average mass138.121 Da
  • Monoisotopic mass138.031693 Da
  • ChemSpider ID85163

More details:

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

26153-38-8 [RN]
3,5-Dihydroxybenzaldehyd [German] [ACD/IUPAC Name]
3,5-Dihydroxybenzaldehyde [ACD/IUPAC Name]
3,5-Dihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3,5-dihydroxy- [ACD/Index Name]
247-479-4 [EINECS]

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

37523_FLUKA [DBID]
MFCD00016611 [DBID]
ZINC02566024 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      158-161 °C Alfa Aesar
      153-158 °C Manchester Organics G17769
      160 °C Jean-Claude Bradley Open Melting Point Dataset 3470
      159-160 °C Matrix Scientific
      158-161 °C Alfa Aesar A15338
      159-160 °C Matrix Scientific 011209
      153-161 °C SynQuest 77896, 2615-1-06
      161-162 °C Oakwood [043665]
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A15338
      36/37/38 Alfa Aesar A15338
      H315-H319-H335 Alfa Aesar A15338
      IRRITANT, AIR SENSITIVE Matrix Scientific 011209
      Irritant/Air Sensitive/Keep Cold/Store under Argon SynQuest 2615-1-06
      Irritant/Air Sensitive/Store under Argon SynQuest 2615-1-06, 77896
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15338
      Warning Alfa Aesar A15338
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15338
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point: 324.3±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 164.1±16.1 °C
Index of Refraction: 1.674
Molar Refractivity: 36.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.92
ACD/KOC (pH 5.5): 92.45
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 3.74
ACD/KOC (pH 7.4): 88.36
Polar Surface Area: 58 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 69.0±3.0 dyne/cm
Molar Volume: 98.0±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) =  0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000116  (Modified Grain method)
    Subcooled liquid VP: 0.000472 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.42e+004
       log Kow used: 0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2297e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-013  atm-m3/mole
   Group Method:   4.25E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.841E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.75  (KowWin est)
  Log Kaw used:  -11.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1980
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0290  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9245  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8657
   Biowin6 (MITI Non-Linear Model):   0.9321
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8338
 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):  0.0629 Pa (0.000472 mm Hg)
  Log Koa (Koawin est  ): 11.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-005 
       Octanol/air (Koa) model:  0.233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.0038 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.1580 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.7
      Log Koc:  1.933 

 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: 0.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.619E+009  hours   (6.746E+007 days)
    Half-Life from Model Lake : 1.766E+010  hours   (7.359E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       9.72e-006       1.18         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 597 hr


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