ChemSpider 2D Image | 4-Acetylbenzoic acid | C9H8O3

4-Acetylbenzoic acid

  • Molecular FormulaC9H8O3
  • Average mass164.158 Da
  • Monoisotopic mass164.047348 Da
  • ChemSpider ID10986

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

4-Acetylbenzoesäure [German] [ACD/IUPAC Name]
4-Acetylbenzoic acid [ACD/IUPAC Name]
4'-Carboxyacetohenone
586-89-0 [RN]
Acide 4-acétylbenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-acetyl- [ACD/Index Name]
209-588-5 [EINECS]
4'-ACETOPHENONECARBOXYLIC ACID
4-Acetyl benzoic acid
4-AcetYl-Benzoic Acid
More...

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

00932_FLUKA [DBID]
177458_ALDRICH [DBID]
AIDS169338 [DBID]
AIDS-169338 [DBID]
MFCD00002561 [DBID]
NSC16644 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      210 °C TCI A1024
      208-212 °C Alfa Aesar
      207-210 °C Merck Millipore 4127, 841664
      209 °C Jean-Claude Bradley Open Melting Point Dataset 14112
      208 °C Jean-Claude Bradley Open Melting Point Dataset 19451
      210 °C Jean-Claude Bradley Open Melting Point Dataset 4529
      208-212 °C Alfa Aesar A15239
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1499 (estimated with error: 89) NIST Spectra mainlib_340705, replib_257623, replib_238881, replib_211671
    • Retention Index (Normal Alkane):

      1236 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 65 C; End T: 260 C; CAS no: 586890; Active phase: OV-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wang, Y.; Yi, L.; Liang, Y.; Li, H.; Yuan, D.; Gao, H.; Zeng, M., Comparative analysis of essential oil components in Pericarpium Citri Reticulatae Viride and Pericarpium Citri Reticulatae by GC-MS combined with chemometric resolution method, J. Pharmaceutical and Biomedical Anal., 46, 2008, 66-74.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 173.6±19.7 °C
Index of Refraction: 1.561
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.41
ACD/LogD (pH 7.4): -1.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 133.5±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) =  1.55
    Log Kow (Exper. database match) =  1.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-005  (Modified Grain method)
    MP  (exp database):  208 deg C
    Subcooled liquid VP: 0.00105 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):  2762
       log Kow used: 1.61 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5984.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-010  atm-m3/mole
   Group Method:   9.30E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.385E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (exp database)
  Log Kaw used:  -8.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8531
   Biowin2 (Non-Linear Model)     :   0.9338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9018  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7518
   Biowin6 (MITI Non-Linear Model):   0.8270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2485
 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):  0.14 Pa (0.00105 mm Hg)
  Log Koa (Koawin est  ): 9.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-005 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000773 
       Mackay model           :  0.00171 
       Octanol/air (Koa) model:  0.0904 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1069 E-12 cm3/molecule-sec
      Half-Life =     9.663 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   115.955 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.61 (expkow database)

 Volatilization from Water:
    Henry LC:  9.3E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.066E+006  hours   (3.361E+005 days)
    Half-Life from Model Lake : 8.799E+007  hours   (3.666E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00194         232          1000       
   Water     27.7            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 664 hr




                    

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