2,3,4-Trihydroxybenzoic acid C7H6O5 structure

Flashcard maker : Lily Taylor

C7H6O5 structure
Molecular Formula C7H6O5
Average mass 170.120 Da
Density 1.7±0.1 g/cm3
Boiling Point 437.5±45.0 °C at 760 mmHg
Flash Point 232.5±25.2 °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:

      210 °C (Decomposes) Alfa Aesar
      221 °C Jean-Claude Bradley Open Melting Point Dataset 19283
      210 °C (Decomposes) Alfa Aesar B20371
      205 °C (Decomposes, Literature) LabNetwork LN00186069
      205 °C Indofine
      [CS-930]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-20773]
    • Safety:

      20/21/22 Novochemy
      [NC-20773]
      20/21/36/37/39 Novochemy
      [NC-20773]
      26-37 Alfa Aesar B20371
      36/37/38 Alfa Aesar B20371
      GHS07 Biosynth W-105210
      GHS07; GHS09 Novochemy
      [NC-20773]
      H304; H403 Novochemy
      [NC-20773]
      H315; H319; H335 Biosynth W-105210
      H315-H319-H335 Alfa Aesar B20371
      IRRITANT Matrix Scientific 087910
      P261; P305+P351+P338 Biosynth W-105210
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20371
      P309+P311; P211; P242 Novochemy
      [NC-20773]
      R22 Novochemy
      [NC-20773]
      Warning Alfa Aesar B20371
      Warning Biosynth W-105210
      Warning Novochemy
      [NC-20773]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20371
  • Gas Chromatography
    • Retention Index (Kovats):

      1812 (estimated with error: 89) NIST Spectra mainlib_230948
    • Retention Index (Normal Alkane):

      1529 (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: 610026; 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: 437.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 232.5±25.2 °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: 1.47
ACD/LogD (pH 5.5): -1.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.97
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) = 1.10
 Log Kow (Exper. database match) = 1.05
 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): 1.96E-008 (Modified Grain method)
 MP (exp database): 221 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): 2.962e+004
 log Kow used: 1.05 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1000 mg/L (13 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1643 mg/L
 Wat Sol (Exper. database match) = 1000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.54E-016 atm-m3/mole
 Group Method: 8.48E-020 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.481E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.05 (exp database)
 Log Kaw used: -14.201 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.251
 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 ): 15.251
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00922 
 Octanol/air (Koa) model: 438 
 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 = 146.1445 E-12 cm3/molecule-sec
 Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.878 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 : 65.49
 Log Koc: 1.816 

 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: 1.05 (expkow database)

 Volatilization from Water:
 Henry LC: 1.54E-016 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.959E+012 hours (2.066E+011 days)
 Half-Life from Model Lake : 5.41E+013 hours (2.254E+012 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 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 1.19e-008 1.76 1000 
 Water 34.2 360 1000 
 Soil 65.8 720 1000 
 Sediment 0.0691 3.24e+003 0 
 Persistence Time: 613 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member