4-Penten-2-ol C5H10O structure – Flashcards

Flashcard maker : Ethan Carter

C5H10O structure
Molecular Formula C5H10O
Average mass 86.132 Da
Density 0.8±0.1 g/cm3
Boiling Point 115.5±0.0 °C at 760 mmHg
Flash Point 25.6±0.0 °C
Molar Refractivity 26.4±0.3 cm3
Polarizability 10.5±0.5 10-24cm3
Surface Tension 25.7±3.0 dyne/cm
Molar Volume 104.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      115-116 °C Alfa Aesar
      115-116 °C Alfa Aesar B20208
    • Experimental Flash Point:

      30 °C Alfa Aesar
      30 °C Alfa Aesar
      30 °F (-1.1111 °C)
      Alfa Aesar B20208
    • Experimental Gravity:

      20 g/mL Merck Millipore 3925
      20 g/l Merck Millipore 3925, 841782
      0.837 g/mL Alfa Aesar B20208
    • Experimental Refraction Index:

      1.424 Alfa Aesar B20208
  • Miscellaneous
    • Safety:

      10 Alfa Aesar B20208
      3 Alfa Aesar B20208
      7-33-43-60 Alfa Aesar B20208
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B20208
      H226 Alfa Aesar B20208
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar B20208
      Warning Alfa Aesar B20208
  • Gas Chromatography
    • Retention Index (Kovats):

      671 (estimated with error: 41) NIST Spectra mainlib_333825, replib_63282, replib_235505
      673 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 625310; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 625310; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353.) NIST Spectra nist ri
      675 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 625310; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 625310; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353.) NIST Spectra nist ri
      679 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 625310; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 625310; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353.) NIST Spectra nist ri
      687 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 625310; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 625310; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353.) NIST Spectra nist ri
      642 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 625310; 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
      647 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 625310; 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
      1154 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 625310; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 80 C; CAS no: 625310; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73.) NIST Spectra nist ri
      1159 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 625310; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 625310; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73.) NIST Spectra nist ri
      1184 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 625310; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas-liquid chromatography of homologous esters. XXIX. Propanoyl and monochlorpropanoyl esters of lower saturated branched-chain and unsaturated alcohols, J. Chromatogr., 324, 1985, 343-353., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 625310; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Madden, B.G.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXXI. Butanoyl and monochlorobutanoyl esters of lower saturated branched chain and unsaturated alcohols on SE-30 and OV-351 capillary columns, J. Chromatogr., 325, 1985, 61-73.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      662 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 250 C; CAS no: 625310; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
    • Retention Index (Linear):

      639 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 625310; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVI. Separation of Unsaturated Alcohols and Their Acetyl and Haloacetyl Derivatives on Capillary Columns Coated with SE-30 and OV-351, J. Chromatogr., 288, 1984, 329-346.) NIST Spectra nist ri
      688.7 (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: 625310; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 115.5±0.0 °C at 760 mmHg
Vapour Pressure: 9.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.2±6.0 kJ/mol
Flash Point: 25.6±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 26.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 2.97
ACD/KOC (pH 5.5): 75.92
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 2.97
ACD/KOC (pH 7.4): 75.92
Polar Surface Area: 20 Å2
Polarizability: 10.5±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 104.0±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) = 1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 113.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): -65.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.66 (Mean VP of Antoine & Grain methods)
 BP (exp database): 116 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.526e+004
 log Kow used: 1.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 35921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.88E-006 atm-m3/mole
 Group Method: 7.22E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.168E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.12 (KowWin est)
 Log Kaw used: -3.394 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.514
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8653
 Biowin2 (Non-Linear Model) : 0.9480
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1688 (weeks )
 Biowin4 (Primary Survey Model) : 3.8529 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6348
 Biowin6 (MITI Non-Linear Model): 0.8143
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5288
 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): 1.07E+003 Pa (7.99 mm Hg)
 Log Koa (Koawin est ): 4.514
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.82E-009 
 Octanol/air (Koa) model: 8.02E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.02E-007 
 Mackay model : 2.25E-007 
 Octanol/air (Koa) model: 6.41E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 36.1078 E-12 cm3/molecule-sec
 Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.555 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): 1.63E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.777
 Log Koc: 0.577 

 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 = 0.164 (BCF = 1.459)
 log Kow used: 1.12 (estimated)

 Volatilization from Water:
 Henry LC: 9.88E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 55.94 hours (2.331 days)
 Half-Life from Model Lake : 688.1 hours (28.67 days)

 Removal In Wastewater Treatment:
 Total removal: 2.44 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 0.55 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.82 5.43 1000 
 Water 43.2 360 1000 
 Soil 55.9 720 1000 
 Sediment 0.0889 3.24e+003 0 
 Persistence Time: 341 hr




 

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