2-Methyl-3-pentanol C6H14O structure

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C6H14O structure
Molecular Formula C6H14O
Average mass 102.175 Da
Density 0.8±0.1 g/cm3
Boiling Point 126.5±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 25.4±3.0 dyne/cm
Molar Volume 125.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      127-129 °C Alfa Aesar
      127-129 °C Alfa Aesar L08015
    • Experimental Flash Point:

      46 °C Alfa Aesar
      46 °C Alfa Aesar
      46 °F (7.7778 °C)
      Alfa Aesar L08015
    • Experimental Gravity:

      0.83 g/mL Alfa Aesar L08015
    • Experimental Refraction Index:

      1.417 Alfa Aesar L08015
  • Miscellaneous
    • Safety:

      10 Alfa Aesar L08015
      3 Alfa Aesar L08015
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L08015
      H226 Alfa Aesar L08015
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L08015
      Warning Alfa Aesar L08015
  • Gas Chromatography
    • Retention Index (Kovats):

      716 (estimated with error: 41) NIST Spectra mainlib_69037, replib_19900, replib_235432, replib_333928
      748.1 (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: 565673; 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
      749.5 (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: 565673; 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
      751 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 565673; 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
      763 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 565673; 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):

      758 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 565673; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 858, 1999, 187-199., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 565673; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 24(2), 2007, 161-168., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 565673; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 565673; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds, Zh. Anal. Khim. (Rus.), 53(1), 1998, 43-49, In original 43-49.) NIST Spectra nist ri
      777 (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: 565673; 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: 565673; 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
      755 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 565673; 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
      753.5 (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: 565673; 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
      781.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(2min) =>7C/min =>90C=>3.5C/min =>170C 17.5C/min =>230C; CAS no: 565673; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Seitz, L.M.; Ram, M.S., Metabolites of lesser grain borer in grains, J. Agric. Food Chem., 52, 2004, 898-908.) NIST Spectra nist ri
      774 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (1 min) ^ 120 0C/min -> 60 0C ^ 2 0C/min -> 280 0C; CAS no: 565673; Active phase: MDN-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Turchimi, G.N.; Mentasti, T.; Carpino, F.; Panseri, S.; Moretti, V.M.; Valfre, F., Effects of dietary lipid sources on flavour volatile compounds of brown trout (Salmo trurra L.) fillet, J. Appl. Ichtyol., 20, 2004, 71-75.) NIST Spectra nist ri
      1121 (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: 565673; 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: 565673; 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):

      775.3 (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: 565673; 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: 126.5±0.0 °C at 760 mmHg
Vapour Pressure: 5.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±6.0 kJ/mol
Flash Point: 46.1±0.0 °C
Index of Refraction: 1.412
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): 1.61
ACD/BCF (pH 5.5): 9.82
ACD/KOC (pH 5.5): 178.61
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.82
ACD/KOC (pH 7.4): 178.61
Polar Surface Area: 20 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 125.8±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) = 1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 124.88 (Adapted Stein & Brown method)
 Melting Pt (deg C): -62.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.93 (Mean VP of Antoine & Grain methods)
 BP (exp database): 126.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.38e+004
 log Kow used: 1.68 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.01e+004 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 20042 mg/L
 Wat Sol (Exper. database match) = 20100.00
 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: 3.88E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.803E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.68 (KowWin est)
 Log Kaw used: -3.143 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.823
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8576
 Biowin2 (Non-Linear Model) : 0.9356
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1333 (weeks )
 Biowin4 (Primary Survey Model) : 3.8298 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5186
 Biowin6 (MITI Non-Linear Model): 0.7044
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4244
 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): 600 Pa (4.5 mm Hg)
 Log Koa (Koawin est ): 4.823
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5E-009 
 Octanol/air (Koa) model: 1.63E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.81E-007 
 Mackay model : 4E-007 
 Octanol/air (Koa) model: 1.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.4495 E-12 cm3/molecule-sec
 Half-Life = 0.740 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.883 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.9E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.245
 Log Koc: 0.795 

 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 = 0.591 (BCF = 3.896)
 log Kow used: 1.68 (estimated)

 Volatilization from Water:
 Henry LC: 1.76E-005 atm-m3/mole (estimated by Bond SAR Method)
 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: 2.99 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.93 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 2.12 17.8 1000 
 Water 35.7 360 1000 
 Soil 62.1 720 1000 
 Sediment 0.0947 3.24e+003 0 
 Persistence Time: 373 hr




 

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