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3-Buten-2-ol C4H8O structure

Flashcard maker : Alexander Barker

C4H8O structure
Molecular Formula C4H8O
Average mass 72.106 Da
Density 0.8±0.1 g/cm3
Boiling Point 97.3±0.0 °C at 760 mmHg
Flash Point 16.7±0.0 °C
Molar Refractivity 21.8±0.3 cm3
Polarizability 8.6±0.5 10-24cm3
Surface Tension 24.3±3.0 dyne/cm
Molar Volume 87.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      <-100 °C Alfa Aesar L14787
    • Experimental Boiling Point:

      96-98 °C Matrix Scientific
      96-98 °C Alfa Aesar L14787
      96-98 °C Matrix Scientific 007660
      96-97 °C LabNetwork LN00116632
    • Experimental Optical Rotation:

      1.414 Matrix Scientific 007660
    • Experimental Flash Point:

      20 °C Alfa Aesar
      20 °F (-6.6667 °C)
      Alfa Aesar L14787
      16 °C LabNetwork LN00116632
    • Experimental Gravity:

      20 g/mL Merck Millipore 1277
      20 g/l Merck Millipore 1277, 801607
      0.838 g/mL Alfa Aesar L14787
      0.838 g/mL Matrix Scientific 007660
    • Experimental Refraction Index:

      1.414 Alfa Aesar L14787
      1.414 Matrix Scientific 007660
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-42391]
    • Safety:

      11-24/25-41-51/53 Alfa Aesar L14787
      20/21/22 Novochemy
      [NC-42391]
      20/21/36/37/39 Novochemy
      [NC-42391]
      20-26-27-36/37/39-45-57 Alfa Aesar L14787
      3 Alfa Aesar L14787
      Danger Alfa Aesar L14787
      F,Xn Abblis Chemicals AB1008278
      FLAMMABLE / HARMFUL TO THE ENVIRONMENT / TOXIC Alfa Aesar L14787
      GHS07; GHS09 Novochemy
      [NC-42391]
      H225-H301-H311-H318-H411 Alfa Aesar L14787
      H332; H403 Novochemy
      [NC-42391]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-42391]
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501a Alfa Aesar L14787
      TOXIC, FLAMMABLE Matrix Scientific 007660
      Warning Novochemy
      [NC-42391]
      Xn Novochemy
      [NC-42391]
  • Gas Chromatography
    • Retention Index (Kovats):

      571 (estimated with error: 41) NIST Spectra mainlib_228214, replib_63615, replib_249622, replib_286
      542 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 598323; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      543 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 598323; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      536.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 598323; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1022 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 180 C; End time: 40 min; CAS no: 598323; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Shibamoto, T., Antioxidant properties of aroma compounds isolated from soybeans and mung beans, J. Agric. Food Chem., 48, 2000, 4290-4293., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 598323; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 97.3±0.0 °C at 760 mmHg
Vapour Pressure: 24.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±6.0 kJ/mol
Flash Point: 16.7±0.0 °C
Index of Refraction: 1.412
Molar Refractivity: 21.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.48
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 43.63
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.37
ACD/KOC (pH 7.4): 43.63
Polar Surface Area: 20 Å2
Polarizability: 8.6±0.5 10-24cm3
Surface Tension: 24.3±3.0 dyne/cm
Molar Volume: 87.5±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) = 0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 89.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): -77.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 24.7 (Mean VP of Antoine & Grain methods)
 BP (exp database): 96-97 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.259e+005
 log Kow used: 0.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0355e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.44E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.861E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.63 (KowWin est)
 Log Kaw used: -3.517 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.147
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8719
 Biowin2 (Non-Linear Model) : 0.9570
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1998 (weeks )
 Biowin4 (Primary Survey Model) : 3.8732 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6271
 Biowin6 (MITI Non-Linear Model): 0.8105
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5029
 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): 3.11E+003 Pa (23.3 mm Hg)
 Log Koa (Koawin est ): 4.147
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.66E-010 
 Octanol/air (Koa) model: 3.44E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.49E-008 
 Mackay model : 7.73E-008 
 Octanol/air (Koa) model: 2.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.3973 E-12 cm3/molecule-sec
 Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.843 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 5.61E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.048
 Log Koc: 0.311 

 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: 0.63 (estimated)

 Volatilization from Water:
 Henry LC: 7.44E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 67.69 hours (2.82 days)
 Half-Life from Model Lake : 809.7 hours (33.74 days)

 Removal In Wastewater Treatment:
 Total removal: 2.27 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.42 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.822 5.29 1000 
 Water 46.6 360 1000 
 Soil 52.5 720 1000 
 Sediment 0.0886 3.24e+003 0 
 Persistence Time: 330 hr




 

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