4-Hydroxybenzoic acid C7H6O3 structure

Flashcard maker : Niamh Mitchell

C7H6O3 structure
Molecular FormulaC7H6O3
Average mass138.121 Da
Density1.4±0.1 g/cm3
Boiling Point336.2±25.0 °C at 760 mmHg
Flash Point171.3±19.7 °C
Molar Refractivity35.1±0.3 cm3
Polarizability13.9±0.5 10-24cm3
Surface Tension64.4±3.0 dyne/cm
Molar Volume100.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Spectroscopy
    • Lambda Max:

      255 FooDB FDB010508
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      215 °C TCI H0207
      213-217 °C (Literature) Indofine
      [026099]
      214-215 °C Alfa Aesar
      214-217 °C Merck Millipore 3700, 821814
      217 °C Jean-Claude Bradley Open Melting Point Dataset 13813
      214.5 °C Jean-Claude Bradley Open Melting Point Dataset 22510, 27681, 27682
      216 °C Jean-Claude Bradley Open Melting Point Dataset 27681, 27682
      215 °C Jean-Claude Bradley Open Melting Point Dataset 5227
      214-215 °C Alfa Aesar A13700
      213-218 °C Alfa Aesar A13700
      213-217 °C Oakwood 094430
      215 °C Biosynth W-100004
      213-217 °C (Literature) LabNetwork
      213-217 °C LabNetwork LN00194527
      213-217 °C (Literature) Indofine
      [026099]
      ,
      [026099]
      213-214 °C FooDB FDB010508
    • Experimental Boiling Point:

      336 °C Biosynth W-100004
    • Experimental LogP:

      1.419 Vitas-M STL138745
      1.56 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
    • Experimental Flash Point:

      199 °C Alfa Aesar
      199 °C Alfa Aesar
      171 °C Biosynth W-100004
      199 °F (92.7778 °C)
      Alfa Aesar A13700
      199 °C LabNetwork LN00194527
    • Experimental Gravity:

      171 g/mL Biosynth W-100004
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      215 °C TCI
      215 °C TCI H0207
  • Miscellaneous
    • Appearance:

      White crystalline powder; faint nutty odour Food and Agriculture Organization of the United Nations 4-Hydroxybenzoic acid
    • Safety:

      26-37 Alfa Aesar A13700
      26-37-60 Alfa Aesar A13700
      36/37/38 Alfa Aesar A13700
      GHS07 Biosynth W-100004
      H315; H319; H335 Biosynth W-100004
      H315-H319-H335 Alfa Aesar A13700
      P261; P305+P351+P338 Biosynth W-100004
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13700
      Warning Alfa Aesar A13700
      Warning Biosynth W-100004
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13700
      Xi Abblis Chemicals AB1002080
    • Target Organs:

      Others TargetMol T2989
    • Bio Activity:

      Others TargetMol T2989
  • Gas Chromatography
    • Retention Index (Kovats):

      1371 (estimated with error: 89) NIST Spectra mainlib_352453, replib_190049, replib_228366
    • Retention Index (Normal Alkane):

      1577 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(3min)=> 2C/min=>180C=>10C/min=>250C(5min); CAS no: 99967; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Alissandrakis, E.; Kibaris, A.C.; Tarantilis, P.A.; Harizanis, P.C.; Polissiou, M., Flavour compounds of Greek cotton honey, J. Sci. Food Agric., 85, 2005, 1444-1452.) NIST Spectra nist ri
      1580.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 4 0C/min -> 240 0C ^ 39 0C/min -> 280 0C; CAS no: 99967; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Faix, O.; Meier, D.; Fortmann, I., Thermal degradation products of wood. Gas chromatographic separation and mass spectrometric characterization of monomeric lignin derived products, Holz Roh- Werkst., 48, 1990, 281-285.) NIST Spectra nist ri
      1534.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 180 0C (4 min) ^ 4 0C/min -> 200 0C (2 min) ^ 5 oC/min -> 230 0C; CAS no: 99967; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Fritz, J.O.; Moore, K.J., Separation and quantification of lignin-derived phenolic monomers using high-resolution gas chromatography, J. Agric. Food Chem., 35(5), 1987, 710-713.) NIST Spectra nist ri
    • Retention Index (Linear):

      1537.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 99967; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 336.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 171.3±19.7 °C
Index of Refraction: 1.616
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.38
ACD/LogD (pH 7.4): -1.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 100.4±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) = 1.39
 Log Kow (Exper. database match) = 1.58
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 298.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 93.83 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.03E-006 (Modified Grain method)
 MP (exp database): 214.5 deg C
 VP (exp database): 1.92E-07 mm Hg at 25 deg C
 Subcooled liquid VP: 1.44E-005 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): 1.45e+004
 log Kow used: 1.58 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 5000 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4872.4 mg/L
 Wat Sol (Exper. database match) = 5000.00
 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 : 1.13E-011 atm-m3/mole
 Group Method: 5.60E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.811E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.58 (exp database)
 Log Kaw used: -9.335 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.915
 Log Koa (experimental database): 8.080

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9745
 Biowin2 (Non-Linear Model) : 0.9876
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0382 (weeks )
 Biowin4 (Primary Survey Model) : 3.6959 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7753
 Biowin6 (MITI Non-Linear Model): 0.8757
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8007
 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): 0.00192 Pa (1.44E-005 mm Hg)
 Log Koa (Exp database): 8.080
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00156 
 Octanol/air (Koa) model: 2.95E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0534 
 Mackay model : 0.111 
 Octanol/air (Koa) model: 0.00236 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.0001 E-12 cm3/molecule-sec
 Half-Life = 0.823 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.873 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0823 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.47
 Log Koc: 1.371 

 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: 1.58 (expkow database)

 Volatilization from Water:
 Henry LC: 5.6E-012 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.229E+008 hours (5.12E+006 days)
 Half-Life from Model Lake : 1.34E+009 hours (5.585E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 2.00 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.91 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 0.000119 19.7 1000 
 Water 28.1 360 1000 
 Soil 71.9 720 1000 
 Sediment 0.0698 3.24e+003 0 
 Persistence Time: 661 hr




 

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