2-Methyl-2-hexanol C7H16O structure – Flashcards

Flashcard maker : Kolby Cobb

C7H16O structure
Molecular Formula C7H16O
Average mass 116.201 Da
Density 0.8±0.1 g/cm3
Boiling Point 143.0±0.0 °C at 760 mmHg
Flash Point 40.6±0.0 °C
Molar Refractivity 36.0±0.3 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 26.9±3.0 dyne/cm
Molar Volume 141.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      -1.08 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Gas Chromatography
    • Retention Index (Kovats):

      809 (estimated with error: 41) NIST Spectra mainlib_231744, replib_27539, replib_114317
      817 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 120 C; CAS no: 625230; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. – Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri
      818 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 625230; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. – Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri
      822 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 625230; Active phase: SE-30; Carrier gas: Ar; Substrate: Chromosorb W AW DMCS HP (80-100 mesh); Data type: Kovats RI; Authors: Pias, J.B.; Gasco, L., GC Retention Data of Alcohols and Benzoyl Derivatives of Alcohols, J. Chromatogr. – Chrom. Data, , 1975, d14-d16.) NIST Spectra nist ri
      785.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 625230; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242.) NIST Spectra nist ri
      786.1 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 625230; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      787 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 625230; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri
      782.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 70 C; CAS no: 625230; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      788.3 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 625230; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      1180 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 140 C; CAS no: 625230; 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
      1188 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 120 C; CAS no: 625230; 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
      1196 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 100 C; CAS no: 625230; 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
      1204 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 80 C; CAS no: 625230; 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):

      822 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 625230; Active phase: SE-30; Data type: Normal alkane RI; Authors: Zhou, L.; Wu, Q., Model of artificial neural network for quantitative structure-retention relations of saturated alcohols, J. Southwest Univ. (Nat. Sci. Edn.), 33(6), 2007, 1369-1372., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 625230; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 625230; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Fu, S.-P.; Wang, Y.-Q., Estimation and prediction of gas chromatographic retention indices of alcohols by molecular electronegativity-distance vector, J. Chongqing Univ., 27(6), 2004, 106-109., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 625230; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Kou, J.; Zhang, S.; Hu, Y.; Qiao, H.; Li, J., Stidy on the relationships between structures and gas chromatographic retention indices of alcohols, Comput. Appl. Chem. (Chinese), 23(7), 2006, 651-654.) NIST Spectra nist ri
      817 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 625230; 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: 625230; 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: 625230; 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.) 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: 143.0±0.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.5 mmHg at 25°C
Enthalpy of Vaporization: 44.3±6.0 kJ/mol
Flash Point: 40.6±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.67
ACD/KOC (pH 5.5): 260.79
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.67
ACD/KOC (pH 7.4): 260.79
Polar Surface Area: 20 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 141.6±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) = 2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 141.69 (Adapted Stein & Brown method)
 Melting Pt (deg C): -36.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2 (Mean VP of Antoine & Grain methods)
 BP (exp database): 143 deg C
 VP (exp database): 2.07E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4403
 log Kow used: 2.20 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 9700 mg/L (25 deg C)
 Exper. Ref: BARTON,AFM (1984)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5800.4 mg/L
 Wat Sol (Exper. database match) = 9700.00
 Exper. Ref: BARTON,AFM (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.34E-005 atm-m3/mole
 Group Method: 2.94E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.946E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.20 (KowWin est)
 Log Kaw used: -3.019 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.219
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6167
 Biowin2 (Non-Linear Model) : 0.8144
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0286 (weeks )
 Biowin4 (Primary Survey Model) : 3.7957 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5835
 Biowin6 (MITI Non-Linear Model): 0.7144
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0234
 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): 276 Pa (2.07 mm Hg)
 Log Koa (Koawin est ): 5.219
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.09E-008 
 Octanol/air (Koa) model: 4.06E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.93E-007 
 Mackay model : 8.7E-007 
 Octanol/air (Koa) model: 3.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.2683 E-12 cm3/molecule-sec
 Half-Life = 1.294 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.523 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.31E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 9.943
 Log Koc: 0.998 

 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 = 0.996 (BCF = 9.919)
 log Kow used: 2.20 (estimated)

 Volatilization from Water:
 Henry LC: 2.34E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 28.07 hours (1.17 days)
 Half-Life from Model Lake : 396.6 hours (16.53 days)

 Removal In Wastewater Treatment:
 Total removal: 3.72 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.36 percent
 Total to Air: 1.27 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.78 31.1 1000 
 Water 28.8 360 1000 
 Soil 68.3 720 1000 
 Sediment 0.129 3.24e+003 0 
 Persistence Time: 417 hr




 

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