Gallic acid C7H6O5 structure – Flashcards

Flashcard maker : Jaxon Wilson

Molecular Formula C7H6O5
Average mass 170.120 Da
Density 1.7±0.1 g/cm3
Boiling Point 501.1±50.0 °C at 760 mmHg
Flash Point 271.0±26.6 °C
Molar Refractivity 38.8±0.3 cm3
Polarizability 15.4±0.5 10-24cm3
Surface Tension 109.3±3.0 dyne/cm
Molar Volume 97.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      251 °C (Decomposes) SynQuest
      251 °C (Decomposes) Alfa Aesar
      251 °C (Decomposes) Oxford University Chemical Safety Data (No longer updated) More details
      235 °C (Decomposes) LKT Labs
      251 °C (Decomposes) Alfa Aesar B24887
      251 °C (Decomposes) SynQuest 57110, 2629-1-X0
      251 °C Biosynth Q-201146
      252 °C Indofine
    • Experimental LogP:

      0.911 Vitas-M STK298718
    • Experimental Flash Point:

      271 °C Biosynth Q-201146
    • Experimental Gravity:

      1.694 g/mL Alfa Aesar B24887
      1.694 g/mL SynQuest 2629-1-X0
      271 g/mL Biosynth Q-201146
    • Experimental Solubility:

      -1.16 Egon Willighagen
      Soluble in ethanol or acetone. Slightly soluble in water (11.5 mg/ml). DMSO, methanol. LKT Labs
      Soluble in water and DMSO Axon Medchem 2208
  • 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      white powder Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 IPR-MUS LD50 4300 mg kg-1, IVN-MUS LD50 320 mg kg-1, ORL-RBT LD50 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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
      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
      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
    • Target Organs:

      Others TargetMol T0877
    • Compound Source:

      insect galls Microsource
      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)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 21675 mg/L
 Wat Sol (Exper. database match) = 11900.00

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

 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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