o-Toluic acid C8H8O2 structure – Flashcards

Flashcard maker : Stephen Sanchez
Molecular Formula C8H8O2
Average mass 136.148 Da
Density 1.2±0.1 g/cm3
Boiling Point 260.9±9.0 °C at 760 mmHg
Flash Point 118.8±13.4 °C
Molar Refractivity 38.0±0.3 cm3
Polarizability 15.1±0.5 10-24cm3
Surface Tension 45.5±3.0 dyne/cm
Molar Volume 118.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      104 °C TCI T0292
      103-106 °C Alfa Aesar
      105 °C Oxford University Chemical Safety Data (No longer updated) More details
      101-104 °C Merck Millipore 3720, 821901
      103.7 °C Jean-Claude Bradley Open Melting Point Dataset 20282, 27530, 27531
      108 °C Jean-Claude Bradley Open Melting Point Dataset 27530, 27531
      105 °C Jean-Claude Bradley Open Melting Point Dataset 13772, 15289, 8201
      103-106 °C Alfa Aesar A13856
      104-105 °C LabNetwork LN00194453
    • Experimental Boiling Point:

      258-259 °C Alfa Aesar
      259 °C Oxford University Chemical Safety Data (No longer updated) More details
      258-259 °C Alfa Aesar A13856
      258-259 °C LabNetwork LN00194453
    • Experimental LogP:

      2.355 Vitas-M STK498487
      2.46 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
    • Experimental Flash Point:

      148 °C Alfa Aesar
      148 °C Alfa Aesar
      148 °F (64.4444 °C)
      Alfa Aesar A13856
      148 °C LabNetwork LN00194453
    • Experimental Gravity:

      1.06 g/mL Alfa Aesar A13856
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      104 °C TCI
      104 °C TCI T0292
  • Miscellaneous
    • Appearance:

      yellow crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 400 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar A13856
      36/37/38 Alfa Aesar A13856
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13856
      H315-H319-H335 Alfa Aesar A13856
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13856
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A13856
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13856
      Xi Abblis Chemicals AB1003901
  • Gas Chromatography
    • Retention Index (Kovats):

      1263 (estimated with error: 51) NIST Spectra mainlib_290981, replib_229377, replib_113044, replib_149439
    • Retention Index (Normal Alkane):

      1229.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 118901; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) 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: 260.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.7±3.0 kJ/mol
Flash Point: 118.8±13.4 °C
Index of Refraction: 1.556
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.61
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 118.2±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) = 2.08
 Log Kow (Exper. database match) = 2.46
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 266.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): 63.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00285 (Modified Grain method)
 MP (exp database): 103.7 deg C
 BP (exp database): 259 deg C
 VP (exp database): 6.57E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00394 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): 688.7
 log Kow used: 2.46 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1180 mg/L (25 deg C)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2247.3 mg/L
 Wat Sol (Exper. database match) = 1180.00

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.20E-007 atm-m3/mole
 Group Method: 4.88E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.413E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.46 (exp database)
 Log Kaw used: -5.309 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.769
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9143
 Biowin2 (Non-Linear Model) : 0.9833
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9113 (weeks )
 Biowin4 (Primary Survey Model) : 3.5905 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7584
 Biowin6 (MITI Non-Linear Model): 0.8615
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3482
 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): 0.525 Pa (0.00394 mm Hg)
 Log Koa (Koawin est ): 7.769
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.71E-006 
 Octanol/air (Koa) model: 1.44E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000206 
 Mackay model : 0.000457 
 Octanol/air (Koa) model: 0.00115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.5408 E-12 cm3/molecule-sec
 Half-Life = 4.210 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 50.517 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000331 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.96
 Log Koc: 1.379 

 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: 2.46 (expkow database)

 Volatilization from Water:
 Henry LC: 4.88E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.4E+004 hours (583.3 days)
 Half-Life from Model Lake : 1.528E+005 hours (6368 days)

 Removal In Wastewater Treatment:
 Total removal: 2.99 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.89 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 0.714 101 1000 
 Water 20.3 360 1000 
 Soil 78.9 720 1000 
 Sediment 0.133 3.24e+003 0 
 Persistence Time: 679 hr
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