Phthalic anhydride C8H4O3 structure – Flashcards

Flashcard maker : Steven Colyer

Molecular Formula C8H4O3
Average mass 148.116 Da
Density 1.4±0.1 g/cm3
Boiling Point 295.0±0.0 °C at 760 mmHg
Flash Point 139.7±15.9 °C
Molar Refractivity 35.7±0.3 cm3
Polarizability 14.1±0.5 10-24cm3
Surface Tension 58.1±3.0 dyne/cm
Molar Volume 102.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      131-133 °C Alfa Aesar
      130-134 °C Alfa Aesar
      129-133 °C Merck Millipore 1922, 800592
      130.8 °C Jean-Claude Bradley Open Melting Point Dataset 21060
      132 °C Jean-Claude Bradley Open Melting Point Dataset 8284
      131-133 °C Alfa Aesar 41771
      130-134 °C Alfa Aesar A14955
      131-134 °C SynQuest 56195, 2H26-1-01
      130-132 °C LabNetwork LN00196238
    • Experimental Boiling Point:

      295 °C (Sublimes) Alfa Aesar
      563 F (295 °C)
      NIOSH TI3150000
      295 °C (Sublimes) Alfa Aesar 41771, A14955
      284 °C SynQuest 56195, 2H26-1-01
      284 °C LabNetwork LN00196238
    • Experimental Ionization Potent:

      10 Ev NIOSH TI3150000
    • Experimental Vapor Pressure:

      0.0015 mmHg NIOSH TI3150000
    • Experimental Flash Point:

      152 °C Alfa Aesar
      305 F (151.6667 °C)
      NIOSH TI3150000
      152 °C Alfa Aesar
      152 °F (66.6667 °C)
      Alfa Aesar 41771, A14955
      152 °C LabNetwork LN00196238
    • Experimental Gravity:

      20 g/mL SynQuest 2H26-1-01
      1.53 g/mL Alfa Aesar 41771, A14955
      1.53 g/mL SynQuest 2H26-1-01
      1.53 g/l Fluorochem 093917
    • Experimental Solubility:

      0.6% NIOSH TI3150000
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      131-134 °C J&K Scientific 906637, 510421
      131 °C TCI
      131 °C TCI P1614
  • Miscellaneous
    • Appearance:

      White solid (flake) or a clear, colorless, mobile liquid (molten) with a characteristic, acrid odor. NIOSH TI3150000
    • Safety:

      22-37/38-41-42/43 Alfa Aesar 41771, A14955
      23-24/25-26-37/39-46 Alfa Aesar 41771, A14955
      8 Alfa Aesar 41771, A14955
      Danger Alfa Aesar 41771, A14955
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A14955
      H334-H318-H302-H335-H315-H317 Alfa Aesar 41771, A14955
      Harmful/Irritant/Dangerous for the Environment/Skin and respiratory sensitizer SynQuest 2H26-1-01, 56195
      IRRITANT Matrix Scientific 099103
      P285-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar 41771, A14955
      R20/21/22,R36/37/38,R42,R43,R52 SynQuest 2H26-1-01, 56195
      S13,S22,S24/25,S26,S36/37/39,S45,S61 SynQuest 2H26-1-01, 56195
      WARNING: Irritates skin and eyes Alfa Aesar 41771
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar 41771, A14955
      Xn Abblis Chemicals AB1002188
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TI3150000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH TI3150000
    • Symptoms:

      Irritation eyes, skin, upper respiratory system; conjunctivitis; nasal ulcer bleeding; bronchitis, bronchial asthma; dermatitis; in animals: liver, kidney damage NIOSH TI3150000
    • Target Organs:

      Eyes, skin, respiratory system, liver, kidneys NIOSH TI3150000
    • Incompatibility:

      Strong oxidizers, water [Note: Converted to phthalic acid in hot water.] NIOSH TI3150000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily NIOSH TI3150000
    • Exposure Limits:

      NIOSH REL : TWA 6 mg/m 3 (1 ppm) OSHA PEL ?: TWA 12 mg/m 3 (2 ppm) NIOSH TI3150000
  • Gas Chromatography
    • Retention Index (Kovats):

      1443 (estimated with error: 89) NIST Spectra mainlib_133911, replib_160694, replib_227884
    • Retention Index (Lee):

      225.33 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 310 C; End time: 10 min; Start time: 1.5 min; CAS no: 85449; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 39(24), 2005, 9547-9560.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1308 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 85449; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) 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: 295.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 139.7±15.9 °C
Index of Refraction: 1.613
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.10
ACD/KOC (pH 5.5): 141.53
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.10
ACD/KOC (pH 7.4): 141.53
Polar Surface Area: 43 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 102.6±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) = 2.07
 Log Kow (Exper. database match) = 1.60
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 253.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 21.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000222 (Modified Grain method)
 MP (exp database): 130.8 deg C
 BP (exp database): 295 deg C
 VP (exp database): 5.17E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00575 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): 3326
 log Kow used: 1.60 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6200 mg/L (25 deg C)
 Exper. Ref: TOWLE,PH ET AL. (1968)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 24982 mg/L
 Wat Sol (Exper. database match) = 6200.00
 Exper. Ref: TOWLE,PH ET AL. (1968)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.35E-006 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 1.63E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.301E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.60 (exp database)
 Log Kaw used: -6.176 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.776
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6770
 Biowin2 (Non-Linear Model) : 0.7121
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8718 (weeks )
 Biowin4 (Primary Survey Model) : 3.6340 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3044
 Biowin6 (MITI Non-Linear Model): 0.2193
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4544
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.767 Pa (0.00575 mm Hg)
 Log Koa (Koawin est ): 7.776
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.91E-006 
 Octanol/air (Koa) model: 1.47E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000141 
 Mackay model : 0.000313 
 Octanol/air (Koa) model: 0.00117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.7492 E-12 cm3/molecule-sec
 Half-Life = 14.276 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000227 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10.84
 Log Koc: 1.035 

 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 = 0.532 (BCF = 3.404)
 log Kow used: 1.60 (expkow database)

 Volatilization from Water:
 Henry LC: 1.63E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 4.372E+004 hours (1822 days)
 Half-Life from Model Lake : 4.77E+005 hours (1.988E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.01 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 0.321 343 1000 
 Water 28.2 360 1000 
 Soil 71.4 720 1000 
 Sediment 0.0709 3.24e+003 0 
 Persistence Time: 645 hr


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