3,3-Dimethylacrylic acid C5H8O2 structure

Flashcard maker : Niamh Mitchell

C5H8O2 structure
Molecular Formula C5H8O2
Average mass 100.116 Da
Density 1.0±0.1 g/cm3
Boiling Point 194.5±0.0 °C at 760 mmHg
Flash Point 95.9±9.6 °C
Molar Refractivity 26.7±0.3 cm3
Polarizability 10.6±0.5 10-24cm3
Surface Tension 32.3±3.0 dyne/cm
Molar Volume 99.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      65-70 °C SynQuest
      68 °C TCI M0543
      66-68 °C Alfa Aesar
      69.5 °C Jean-Claude Bradley Open Melting Point Dataset 19608, 27811
      67 °C Jean-Claude Bradley Open Melting Point Dataset 3217
      66-68 °C Alfa Aesar A16865
      65-70 °C SynQuest 64470, 2321-1-X4
      65-70 °C Oakwood 208603
      67 °C Biosynth Q-200335
      65-70 °C LabNetwork LN00195349
      70 °C FooDB FDB000736
    • Experimental Boiling Point:

      198-200 °C Alfa Aesar
      198-200 °C Alfa Aesar A16865
      194-195 °C SynQuest 64470, 2321-1-X4
      194-195 °C Oakwood 208603
      194-195 °C LabNetwork LN00195349
      40 °C / 114 mmHg (97.5839 °C / 760 mmHg)
      FooDB FDB000736
    • Experimental Flash Point:

      93 °C Alfa Aesar
      93 °C Alfa Aesar
      93 °C Biosynth Q-200335
      93 °F (33.8889 °C)
      Alfa Aesar A16865
      93.4 °C SynQuest 64470, 2321-1-X4
      93 °C Oakwood 208603
      93 °C LabNetwork LN00195349
    • Experimental Gravity:

      0.969 g/mL Alfa Aesar A16865
      1.969 g/mL SynQuest 2321-1-X4
      93 g/mL Biosynth Q-200335
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      68 °C TCI
      68 °C TCI M0543
  • Miscellaneous
    • Appearance:

      Solid; green, phenolic, dairy aroma Food and Agriculture Organization of the United Nations 3-Methyl-2-butenoic acid
      White Powder Novochemy
      [NC-29926]
    • Safety:

      20/21/36/37/39 Novochemy
      [NC-29926]
      20-26-36/37/39-45-60 Alfa Aesar A16865
      34 Alfa Aesar A16865
      36/37/38 Novochemy
      [NC-29926]
      8 Alfa Aesar A16865
      Corrosive SynQuest 2321-1-X4, 64470
      Danger Alfa Aesar A16865
      Danger Biosynth Q-200335
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A16865
      GHS05; GHS07 Biosynth Q-200335
      GHS07; GHS09 Novochemy
      [NC-29926]
      H314 Alfa Aesar A16865
      H315; H318; H335 Biosynth Q-200335
      H332; H403 Novochemy
      [NC-29926]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A16865
      P261; P280; P305+P351+P338 Biosynth Q-200335
      P305+P351+P338; P376; P270 Novochemy
      [NC-29926]
      R52/53 Novochemy
      [NC-29926]
      Warning Novochemy
      [NC-29926]
  • Gas Chromatography
    • Retention Index (Kovats):

      860 (estimated with error: 51) NIST Spectra mainlib_230321, replib_332791, replib_1105
    • Retention Index (Normal Alkane):

      1801 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 541479; Active phase: CP Wax 52 CB; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D., Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines, J. Agric. Food Chem., 57(2), 2009, 591-598.) NIST Spectra nist ri
      1819 (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: 40 C; End T: 210 C; End time: 70 min; Start time: 5 min; CAS no: 541479; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Moon, J.-K.; Shibamoto, T., Role of roasting conditions in the profile of volatile flavor chemicals formed from coffee beans, J. Agric. Food Chem., 57(13), 2009, 5823-5831.) NIST Spectra nist ri
      1776 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 541479; Active phase: DB-Wax; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gonzalez-Rios, O.; Suarez-Quiroz, M.L.; Boulanger, R.; Barel, M.; Guyot, B.; Guiraud, J.-P.; Schorr-Galindo, S., Impact of “ecological” post-harvest processing of coffee aroma: II Roasted coffee., J. Food Composition & Analysis, 20, 2007, 297-307.) NIST Spectra nist ri
      1802 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 44 0C ^ 3 0C/min -> 170 0C ^ 8 0C/min -> 250 0C; CAS no: 541479; Active phase: DB-Wax; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gonzalez-Rios, O.; Suarez-Quiroz, M.L.; Boulanger, R.; Barel, M.; Guyot, B.; Guiraud, J.-P.; Schorr-Galindo, S., Impact of “ecological” post-harvest processing of coffee aroma: II Roasted coffee., J. Food Composition & Analysis, 20, 2007, 297-307.) NIST Spectra nist ri
      1780 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 210 C; End time: 5 min; Start time: 5 min; CAS no: 541479; Active phase: HP-Innowax; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Wijaya, C.H.; Ulrich, D.; Lestari, R.; Schippel, K.; Ebert, G., Identification of potent odorants in different cultivars of snake fruit [Salacca zalacca (Gaert.) Voss] using gas chromatography-olfactometry, J. Agric. Food Chem., 53, 2005, 1637-1641.) NIST Spectra nist ri
      1793 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 10 min; CAS no: 541479; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 50, 2002, 7627-7633.) NIST Spectra nist ri
      1776.6 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 541479; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) NIST Spectra nist ri
      1784.8 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 541479; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) NIST Spectra nist ri
      1753 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 541479; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279.) NIST Spectra nist ri
      1774 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 240 C; Start time: 5 min; CAS no: 541479; Active phase: FFAP; Carrier gas: He; Data type: Normal alkane RI; Authors: Vernin, G.; Metzger, J.; Obretenov, T.; Suon, K.-N.; Fraisse, D., GC/MS (EI,PCI,SIM)-data bank analysis of volatile compounds arising from thermal degradation of glucose-valine amadori intermediates, in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 999-1028.) NIST Spectra nist ri
    • Retention Index (Linear):

      1027 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 200 C; End time: 10 min; Start time: 2 min; CAS no: 541479; Active phase: HP-101; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Milos, M.; Radonic, A., Gas chromatography mass spectral analysis of free and glycosidically bound volatile compounds from Juniperus oxycedrus L. growing wild in Croatia, Food Chem., 68, 2000, 333-338.) NIST Spectra nist ri
      953 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 541479; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1776 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 20C(30s) =;fast=;60C =;4C/min =; 220C (20min); CAS no: 541479; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri
      1730 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 180 C; End time: 10 min; Start time: 4 min; CAS no: 541479; Active phase: HP-20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Milos, M.; Radonic, A., Gas chromatography mass spectral analysis of free and glycosidically bound volatile compounds from Juniperus oxycedrus L. growing wild in Croatia, Food Chem., 68, 2000, 333-338.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 194.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.5±6.0 kJ/mol
Flash Point: 95.9±9.6 °C
Index of Refraction: 1.451
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 32.27
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 99.1±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) = 1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 188.47 (Adapted Stein & Brown method)
 Melting Pt (deg C): 5.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.146 (Modified Grain method)
 MP (exp database): 69.5 deg C
 BP (exp database): 197 deg C
 Subcooled liquid VP: 0.383 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.845e+004
 log Kow used: 1.40 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 22010 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.09E-007 atm-m3/mole
 Group Method: 1.69E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.042E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.40 (KowWin est)
 Log Kaw used: -4.538 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.938
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7726
 Biowin2 (Non-Linear Model) : 0.9029
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3425 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0889 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6025
 Biowin6 (MITI Non-Linear Model): 0.6979
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7902
 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): 51.1 Pa (0.383 mm Hg)
 Log Koa (Koawin est ): 5.938
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.87E-008 
 Octanol/air (Koa) model: 2.13E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.12E-006 
 Mackay model : 4.7E-006 
 Octanol/air (Koa) model: 1.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.2070 E-12 cm3/molecule-sec
 Half-Life = 0.343 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.113 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 3.41E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.423
 Log Koc: 0.534 

 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: 1.40 (estimated)

 Volatilization from Water:
 Henry LC: 1.69E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3467 hours (144.5 days)
 Half-Life from Model Lake : 3.791E+004 hours (1580 days)

 Removal In Wastewater Treatment:
 Total removal: 1.96 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.85 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.456 2.56 1000 
 Water 37 208 1000 
 Soil 62.5 416 1000 
 Sediment 0.0782 1.87e+003 0 
 Persistence Time: 255 hr




 

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