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ChemSpider 2D Image | Gallic acid | C7H6O5

Gallic acid

  • Molecular FormulaC7H6O5
  • Average mass170.120 Da
  • Monoisotopic mass170.021530 Da
  • ChemSpider ID361

More details:



Featured data source



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

149-91-7 [RN]
205-749-9 [EINECS]
3,4,5-Trihydroxybenzoesäure [German] [ACD/IUPAC Name]
3,4,5-Trihydroxybenzoic acid [ACD/IUPAC Name]
3,4,5-Trihydroxy-benzoic acid
3-10-00-02070 (Beilstein Handbook Reference) [Beilstein]
Acid, Gallic
Acide 3,4,5-trihydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy- [ACD/Index Name]
More...

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

27645_RIEDEL [DBID]
398225_SIAL [DBID]
AI3-16412 [DBID]
AIDS001349 [DBID]
AIDS-001349 [DBID]
AIDS059239 [DBID]
AIDS-059239 [DBID]
bmse000389 [DBID]
BRN 2050274 [DBID]
C01424 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may discolour upon exposure to light. Incompatible with strong oxidizing agents, strong bases, acidchlorides, acid anhydrides. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 4300 mg kg-1, IVN-MUS LD50 320 mg kg-1, ORL-RBT LD50 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar B24887
      36/37/38 Alfa Aesar B24887
      5 Axon Medchem 2208
      GHS07 Biosynth Q-201146
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2208
      H315 H319 H335 LKT Labs [G0145]
      H315; H319; H335 Biosynth Q-201146
      H315-H319-H335 Alfa Aesar B24887
      Irritant/Light Sensitive/Hygroscopic SynQuest 2629-1-X0, 57110
      no pictogram Axon Medchem 2208
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2208
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201146
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24887
      R36/37/38 LKT Labs [G0145]
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B24887
      Warning Biosynth Q-201146
      Warning Axon Medchem 2208
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B24887
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24887
      Xi Abblis Chemicals AB1002218
      Xi LKT Labs [G0145]
    • Target Organs:

      Others TargetMol T0877
    • Compound Source:

      insect galls Microsource [00210369]
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from name-to-structure, The Merck Index Online, ChEBI, ChEMBL and Natural Product Updates]
      Pterogyne nitens (Fabaceae), Chrysophyllum marginatum (Sapotaceae), Alchornea glandulosa (Euphorbiaceae) Susan Richardson [Structure found in ChemSpider, confirmed from name-to-structure, The Merck Index Online, ChEBI, ChEMBL and Natural Product Updates]
    • Bio Activity:

      Others TargetMol T0877
  • Gas Chromatography
    • Retention Index (Kovats):

      1812 (estimated with error: 89) NIST Spectra mainlib_76442, replib_254347, replib_227939
    • Retention Index (Normal Alkane):

      1754 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 140 C; CAS no: 149917; Active phase: Apieson L; Carrier gas: Nitrogen; Substrate: Chromosorb W HMDS (60-80 mesh); Data type: Normal alkane RI; Authors: Hedin, P.A.; Minyard, J.P.; Thompson, A.C., Chromatographic and spectral analysis of phenolic acids and related compounds, J. Chromatogr., 30, 1967, 43-53.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 501.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 271.0±26.6 °C
Index of Refraction: 1.730
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.63
ACD/LogD (pH 7.4): -2.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 109.3±3.0 dyne/cm
Molar Volume: 97.3±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) =  0.86
    Log Kow (Exper. database match) =  0.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-009  (Modified Grain method)
    MP  (exp database):  253 dec deg C
    Subcooled liquid VP: 2.44E-006 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):  5.895e+004
       log Kow used: 0.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.19e+004 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21675 mg/L
    Wat Sol (Exper. database match) =  11900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-019  atm-m3/mole
   Group Method:   8.48E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.045E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (exp database)
  Log Kaw used:  -17.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1908
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0802  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7921
   Biowin6 (MITI Non-Linear Model):   0.8538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1530
 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):  0.000325 Pa (2.44E-006 mm Hg)
  Log Koa (Koawin est  ): 18.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00922 
       Octanol/air (Koa) model:  2.47E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.25 
       Mackay model           :  0.425 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.9243 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.189 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  64.16
      Log Koc:  1.807 

 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: 0.70 (expkow database)

 Volatilization from Water:
    Henry LC:  8.48E-020 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.005E+015  hours   (3.752E+014 days)
    Half-Life from Model Lake : 9.824E+016  hours   (4.093E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       1.36e-011       2.38         1000       
   Water     36.6            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 595 hr




                    

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