ChemSpider 2D Image | Oxalic acid | C2H2O4

Oxalic acid

  • Molecular FormulaC2H2O4
  • Average mass90.035 Da
  • Monoisotopic mass89.995308 Da
  • ChemSpider ID946

More details:

Featured data source

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

144-62-7 [RN]
218-181-1 [EINECS]
231-791-2 [EINECS]
Acide oxalique [French] [ACD/IUPAC Name]
Acido ossalico [Italian]
ethane-1,2-dioic acid
Kyselina stavelova [Czech]
MFCD00002573 [MDL number]
Oxaalzuur [Dutch]

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

3679436 [DBID]
9E7R5L6H31 [DBID]
RO2450000 [DBID]
04621_FLUKA [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless, odorless powder or granular solid. [Note: The anhydrous form (COOH)2 is an odorless, white solid.] NIOSH RO2450000
      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but moisture sensitive. Incompatible with metals. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound; Reducing Agent Toxin, Toxin-Target Database T3D0856
      ORL-RAT LD50 7500 mg kg-1, IPR-MUS LD50 270 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      21/22 Alfa Aesar 44410
      21/22-34 Alfa Aesar 35617, 35619, 35622
      24/25 Alfa Aesar 44410, 35617, 35619, 35622
      36/38 Alfa Aesar 35617, 35619, 35622
      8 Alfa Aesar 44410
      CAUTION: May irritate skin and eyes Alfa Aesar 35622
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar 44410, 35617, 35619
      H302-H312 Alfa Aesar 44410
      P280-P301+P312-P312-P363-P322-P501a Alfa Aesar 44410
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 44410
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH RO2450000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH RO2450000
    • Symptoms:

      Irritation eyes, skin, mucous membrane; eye burns; localized pain, cyanosis; shock, collapse, convulsions; kidney damage NIOSH RO2450000
    • Target Organs:

      Eyes, skin, respiratory system, kidneys NIOSH RO2450000
    • Incompatibility:

      Strong oxidizers, silver compounds, strong alkalis, chlorites [Note: Gives off water of crystallization at 215F and begins to sublime.] NIOSH RO2450000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash NIOSH RO2450000
    • Exposure Limits:

      NIOSH REL : TWA 1 mg/m 3 ST 2 mg/m 3 OSHA PEL ?: TWA 1 mg/m 3 NIOSH RO2450000
    • Chemical Class:

      An <locant>alpha</locant>,<locant>omega</locant>-dicarboxylic acid that is ethane substituted by carboxyl groups at positions 1 and 2. ChEBI CHEBI:16995
  • Gas Chromatography
    • Retention Index (Kovats):

      933 (estimated with error: 51) NIST Spectra mainlib_229396, replib_288359, replib_752
    • Retention Index (Normal Alkane):

      748 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 50 K/min; Start T: 40 C; End T: 275 C; End time: 0.5 min; Start time: 0.5 min; CAS no: 144627; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Setkova, L.; Risticevic, S.; Pawliszyn, J., Rapid headspace solid-phase microextraction-gas chromatographic?time-of-flight mass spectrometric method for qualitative profiling of ice wine volatile fraction II: Classification of Canadian and Czech ice wines using statistical evaluation of the data, J. Chromatogr. A, 1147, 2007, 224-240.) NIST Spectra nist ri

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

Density: 1.8±0.1 g/cm3
Boiling Point: 365.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.1±6.0 kJ/mol
Flash Point: 188.8±19.7 °C
Index of Refraction: 1.480
Molar Refractivity: 14.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.19
ACD/LogD (pH 5.5): -5.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 5.7±0.5 10-24cm3
Surface Tension: 87.4±3.0 dyne/cm
Molar Volume: 50.8±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) =  -1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0056  (Modified Grain method)
    MP  (exp database):  101.5 deg C
    VP  (exp database):  2.34E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00134 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):  1e+006
       log Kow used: -1.74 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.2e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1350 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  220000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  1350.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.43E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.635E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.74  (KowWin est)
  Log Kaw used:  -8.233  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8501
   Biowin2 (Non-Linear Model)     :   0.9533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7294  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4890  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8066
   Biowin6 (MITI Non-Linear Model):   0.8999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2096
 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):  0.179 Pa (0.00134 mm Hg)
  Log Koa (Koawin est  ): 6.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  7.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000606 
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  6.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0400 E-12 cm3/molecule-sec
      Half-Life =    10.285 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.895
      Log Koc:  0.278 

 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: -1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.885E+006  hours   (1.619E+005 days)
    Half-Life from Model Lake : 4.238E+007  hours   (1.766E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00504         247          1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr


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