3-Methyl-3-pentanol C6H14O structure – Flashcards

Flashcard maker : Candace Young

Molecular Formula C6H14O
Average mass 102.175 Da
Density 0.8±0.1 g/cm3
Boiling Point 122.4±0.0 °C at 760 mmHg
Flash Point 46.1±0.0 °C
Molar Refractivity 31.3±0.3 cm3
Polarizability 12.4±0.5 10-24cm3
Surface Tension 26.0±3.0 dyne/cm
Molar Volume 125.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -24 °C Jean-Claude Bradley Open Melting Point Dataset 13361
      -23.6 °C Jean-Claude Bradley Open Melting Point Dataset 21214
      -38 °C (Literature) LabNetwork LN00222841
      -23.6 °C FooDB FDB004621
    • Experimental Boiling Point:

      123 °C (Literature) LabNetwork LN00222841
    • Experimental Flash Point:

      24 °C LabNetwork LN00222841
    • Experimental Solubility:

      -0.38 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
      -1.60 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Miscellaneous
    • Safety:

      GHS02; GHS07 Biosynth W-104301
      H226; H302 Biosynth W-104301
      Warning Biosynth W-104301
  • Gas Chromatography
    • Retention Index (Kovats):

      709 (estimated with error: 41) NIST Spectra mainlib_333923, replib_159315, replib_230656
      733.4 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 77747; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri
      733.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 77747; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S., Gas Chromatographic Retention Indices for C6 Alkanols on OV-101 and Carbowax 20M Capillary Columns, Chromatographia, 23(1), 1987, 50-52.) NIST Spectra nist ri
      737 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 77747; 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
      749 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 77747; 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
      1108 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 140 C; CAS no: 77747; Active phase: Polyethylene Glycol 4000; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Bonastre, J.; Grenier, P., Contribution a l’etude de la polarite des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d’activite relatifs et des indices de retention de quelques alcools aliphatiques, Bull. Soc. Chim. Fr., 1, 1968, 118-125.) NIST Spectra nist ri
      1112 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 120 C; CAS no: 77747; Active phase: Polyethylene Glycol 4000; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Bonastre, J.; Grenier, P., Contribution a l’etude de la polarite des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d’activite relatifs et des indices de retention de quelques alcools aliphatiques, Bull. Soc. Chim. Fr., 1, 1968, 118-125.) NIST Spectra nist ri
      1115 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 100 C; CAS no: 77747; Active phase: Polyethylene Glycol 4000; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Bonastre, J.; Grenier, P., Contribution a l’etude de la polarite des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d’activite relatifs et des indices de retention de quelques alcools aliphatiques, Bull. Soc. Chim. Fr., 1, 1968, 118-125.) NIST Spectra nist ri
      1119 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 80 C; CAS no: 77747; Active phase: Polyethylene Glycol 4000; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Bonastre, J.; Grenier, P., Contribution a l’etude de la polarite des phases stationnaires en chromatographie gaz-liquide. III. Calcul des coefficients d’activite relatifs et des indices de retention de quelques alcools aliphatiques, Bull. Soc. Chim. Fr., 1, 1968, 118-125.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      757 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 77747; Active phase: OV-101; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 77747; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      737.4 (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: 77747; 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
      1080 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 77747; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Anker, L.S.; Jurs, P.C.; Edwards, P.A., Quantitative structure-retention relationship studies of odor-active aliphatic compounds with oxygen-containing functional groups, Anal. Chem., 62, 1990, 2676-2684., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 77747; 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
    • Retention Index (Linear):

      755.9 (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: 77747; 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: 122.4±0.0 °C at 760 mmHg
Vapour Pressure: 6.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.0±6.0 kJ/mol
Flash Point: 46.1±0.0 °C
Index of Refraction: 1.415
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.97
ACD/KOC (pH 5.5): 153.83
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.97
ACD/KOC (pH 7.4): 153.83
Polar Surface Area: 20 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 125.1±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) = 1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 118.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): -48.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.15 (Mean VP of Antoine & Grain methods)
 MP (exp database): -23.6 deg C
 BP (exp database): 122.4 deg C
 VP (exp database): 5.56E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.286e+004
 log Kow used: 1.71 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 4.26e+004 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17564 mg/L
 Wat Sol (Exper. database match) = 42600.00
 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 : 1.76E-005 atm-m3/mole
 Group Method: 2.08E-005 atm-m3/mole
 Exper Database: 1.76E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.430E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.71 (KowWin est)
 Log Kaw used: -3.143 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.853
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5150
 Biowin2 (Non-Linear Model) : 0.4587
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7613 (weeks )
 Biowin4 (Primary Survey Model) : 3.5469 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5758
 Biowin6 (MITI Non-Linear Model): 0.7093
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3151
 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): 741 Pa (5.56 mm Hg)
 Log Koa (Koawin est ): 4.853
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.05E-009 
 Octanol/air (Koa) model: 1.75E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.46E-007 
 Mackay model : 3.24E-007 
 Octanol/air (Koa) model: 1.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.0898 E-12 cm3/molecule-sec
 Half-Life = 1.322 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.866 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.35E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.806
 Log Koc: 0.764 

 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 = 0.618 (BCF = 4.153)
 log Kow used: 1.71 (estimated)

 Volatilization from Water:
 Henry LC: 1.76E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 34.66 hours (1.444 days)
 Half-Life from Model Lake : 462.8 hours (19.29 days)

 Removal In Wastewater Treatment:
 Total removal: 3.00 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.94 percent
 Total to Air: 0.97 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.16 31.7 1000 
 Water 35 360 1000 
 Soil 61.8 720 1000 
 Sediment 0.0948 3.24e+003 0 
 Persistence Time: 381 hr




 

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