ChemSpider 2D Image | Acrylic acid | C3H4O2

Acrylic acid

  • Molecular FormulaC3H4O2
  • Average mass72.063 Da
  • Monoisotopic mass72.021126 Da
  • ChemSpider ID6333

More details:



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

2-Propenoic acid [ACD/Index Name]
79-10-7 [RN]
Acide acrylique [French] [ACD/IUPAC Name]
Ácido acrílico [Spanish]
Acrylic acid [ACD/IUPAC Name]
Acrylsäure [German] [ACD/IUPAC Name]
Acrylzuur [Dutch]
Akrilik asit [Turkish]
Kyselina akrylova [Czech]
MFCD00004367 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC4765 [DBID]
UN 2218 [DBID]
01730_FLUKA [DBID]
147230_ALDRICH [DBID]
181285_ALDRICH [DBID]
181293_ALDRICH [DBID]
192023_ALDRICH [DBID]
192031_ALDRICH [DBID]
192058_ALDRICH [DBID]
306215_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid or solid (below 55F) with a distinctive, acrid odor. [Note: Shipped with an inhibitor (e.g., hydroquinone) since it readily polymerizes.] NIOSH AS4375000
    • Safety:

      10-20/21/22-35-50 Alfa Aesar 43359, 45779, L04280
      26-36/37/39-45-61 Alfa Aesar 43359, 45779, L04280
      8 Alfa Aesar 43359, 45779, L04280
      Danger Alfa Aesar 43359, 45779, L04280
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar 43359
      DANGER: CORROSIVE, FLAMMABLE, burns skin and eyes Alfa Aesar 43359, L04280
      H314-H226-H400-H302-H312-H332 Alfa Aesar 43359, 45779, L04280
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 43359, 45779, L04280
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AS4375000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH AS4375000
    • Symptoms:

      Irritation eyes, skin, respiratory system; eye, skin burns; skin sensitization; in animals: lung, liver, kidney injury NIOSH AS4375000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH AS4375000
    • Incompatibility:

      Oxidizers, amines, alkalis, ammonium hydroxide, chloro-sulfonic acid, oleum, ethylene diamine, ethyleneimine, 2-aminoethanol [Note: Corrosive to many metals.] NIOSH AS4375000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH AS4375000
    • Exposure Limits:

      NIOSH REL : TWA 2 ppm (6 mg/m 3 ) [skin] OSHA PEL ?: none NIOSH AS4375000
  • Gas Chromatography
    • Retention Index (Kovats):

      666 (estimated with error: 51) NIST Spectra mainlib_291362, replib_228604, replib_149284
    • Retention Index (Normal Alkane):

      1659.7 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 40C=> 10C/min =>60C=> 3C/min =>200C (15min); CAS no: 79107; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Diaz, P.; Ibanez, E.; Senorans, F.J.; Reglero, G., Truffle aroma characterization by headspace solid-phase microextraction, J. Chromatogr. A, 1017, 2003, 207-214.) NIST Spectra nist ri
      1638.8 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 79107; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1625.7 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 220 C; End time: 50 min; Start time: 3 min; CAS no: 79107; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 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: 1.1±0.1 g/cm3
Boiling Point: 141.0±0.0 °C at 760 mmHg
Vapour Pressure: 3.4±0.5 mmHg at 25°C
Enthalpy of Vaporization: 41.7±6.0 kJ/mol
Flash Point: 54.4±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 17.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.13
ACD/LogD (pH 7.4): -2.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 6.8±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 67.8±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) =  0.44
    Log Kow (Exper. database match) =  0.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  13.5 deg C
    BP  (exp database):  141.2 deg C
    VP  (exp database):  3.97E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.68e+005
       log Kow used: 0.35 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53468 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-007  atm-m3/mole
   Group Method:   1.17E-007  atm-m3/mole
   Exper Database: 3.70E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.398E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (exp database)
  Log Kaw used:  -4.820  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7859
   Biowin2 (Non-Linear Model)     :   0.9327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4045  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1293  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6975
   Biowin6 (MITI Non-Linear Model):   0.8410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8023
 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):  529 Pa (3.97 mm Hg)
  Log Koa (Koawin est  ): 5.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-009 
       Octanol/air (Koa) model:  3.63E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-007 
       Mackay model           :  4.53E-007 
       Octanol/air (Koa) model:  2.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7250 E-12 cm3/molecule-sec
      Half-Life =     1.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.198 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): 3.29E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.201
      Log Koc:  0.079 

 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: 0.35 (expkow database)

 Volatilization from Water:
    Henry LC:  3.7E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       1344  hours   (56.01 days)
    Half-Life from Model Lake : 1.473E+004  hours   (613.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.82            22.6         1000       
   Water     40.4            208          1000       
   Soil      56.7            416          1000       
   Sediment  0.0714          1.87e+003    0          
     Persistence Time: 260 hr




                    

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