ChemSpider 2D Image | Maleic anhydride | C4H2O3

Maleic anhydride

  • Molecular FormulaC4H2O3
  • Average mass98.057 Da
  • Monoisotopic mass98.000397 Da
  • ChemSpider ID7635

More details:



Featured data source



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

2,5-Furandion [German] [ACD/IUPAC Name]
2,5-Furandione [ACD/Index Name] [ACD/IUPAC Name]
2,5-Furanedione [French] [ACD/IUPAC Name]
cis-butenedioic anhydride
Furan-2,5-dione
Maleic acid anhydride
Maleic anhydride [Wiki]
Maleic anhydride [UN2215] [Corrosive]
Maleinanhydrid [Czech]
108-31-6 [RN]
More...

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

AI3-24283 [DBID]
AIDS189609 [DBID]
AIDS-189609 [DBID]
AIDS189660 [DBID]
AIDS-189660 [DBID]
BRN 0106909 [DBID]
CCRIS 2941 [DBID]
HSDB 183 [DBID]
M188_ALDRICH [DBID]
M625_ALDRICH [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless needles, white lumps, or pellets with an irritating, choking odor. NIOSH ON3675000
      colourless or white solid with an acrid odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with water, strong oxidizing agents,alkali metals, strong bases, amines, most common metals, polymerizationcatalysts and accelerators. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 481 mg kg-1, ORL-MUS LD50 465 mg kg-1, SKN-RBT LD50 2620 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      2-22-26-36/37/39-45 Alfa Aesar A12178
      22-26-36/37/39-45 Alfa Aesar A12178
      22-34-42/43 Alfa Aesar A12178
      8 Alfa Aesar A12178
      C Abblis Chemicals AB1002472
      Corrosive/Harmful/Irritant/Moisture Sensitive SynQuest 2326-1-01
      Danger Alfa Aesar A12178
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A12178
      H334-H314-H302-H317 Alfa Aesar A12178
      IRRITANT Matrix Scientific 099066
      P260-P285-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A12178
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH ON3675000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH ON3675000
    • Symptoms:

      Irritation nose, upper respiratory system; conjunctivitis; photophobia (abnormal visual intolerance to light), double vision; bronchial asthma; dermatitis NIOSH ON3675000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH ON3675000
    • Incompatibility:

      Strong oxidizers, water, alkalis, metals, caustics & amines above 150F [Note: Reacts slowly with water (hydrolyzes) to form maleic acid.] NIOSH ON3675000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash NIOSH ON3675000
    • Exposure Limits:

      NIOSH REL : TWA 1 mg/m 3 (0.25 ppm) OSHA PEL : TWA 1 mg/m 3 (0.25 ppm) NIOSH ON3675000
  • Gas Chromatography
    • Retention Index (Kovats):

      979 (estimated with error: 89) NIST Spectra mainlib_227705, replib_151942, replib_290694
    • Retention Index (Normal Alkane):

      791 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C (5 min) ^ 3 0C/min -> 120 0C ^ 5 0C/min -> 250 0C (3 min) ^ 15 0C/min -> 300 0C (20 min); CAS no: 108316; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 24, 2009, 123-132.) NIST Spectra nist ri
      807 (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: 108316; 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
      790 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C => 2C/min =>130C =>4C/min => 250C; CAS no: 108316; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 13(5), 2001, 314-318.) NIST Spectra nist ri
      830 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 270 C; End time: 5 min; Start time: 4 min; CAS no: 108316; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: van Loon, W.A.M.; Linssen, J.P.H.; Legger, A.; Posthumus, M.A.; Voragen, A.G.J., Identification and olfactometry of French fries flavour extracted at mouth conditions, Food Chem., 90, 2005, 417-425.) NIST Spectra nist ri
      1420.1 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 40 C; End T: 180 C; End time: 15 min; Start time: 5 min; CAS no: 108316; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Ramos, E.; Valero, E.; Ibanez, E.; Reglero, G.; Tabera, J., Obtention of a brewed coffee aroma extract by an optimized supercritical CO2-based process, J. Agric. Food Chem., 46, 1998, 4011-4016.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 202.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 103.3±0.0 °C
Index of Refraction: 1.515
Molar Refractivity: 19.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.37
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.64
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.64
Polar Surface Area: 43 Å2
Polarizability: 7.9±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 66.0±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.166  (Modified Grain method)
    MP  (exp database):  52.8 deg C
    BP  (exp database):  202 deg C
    VP  (exp database):  2.50E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.471 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):  4912
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6025e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.360E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -3.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.414
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7009
   Biowin2 (Non-Linear Model)     :   0.8343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7063  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4328
   Biowin6 (MITI Non-Linear Model):   0.4383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  62.8 Pa (0.471 mm Hg)
  Log Koa (Koawin est  ): 5.414
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-008 
       Octanol/air (Koa) model:  6.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-006 
       Mackay model           :  3.82E-006 
       Octanol/air (Koa) model:  5.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2560 E-12 cm3/molecule-sec
      Half-Life =     4.741 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.894 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.546 (BCF = 3.519)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      148.5  hours   (6.189 days)
    Half-Life from Model Lake :       1703  hours   (70.98 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.53            83.3         1000       
   Water     35.4            360          1000       
   Soil      60              720          1000       
   Sediment  0.0903          3.24e+003    0          
     Persistence Time: 409 hr




                    

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