2-Methyl-2-heptanol C8H18O structure

Flashcard maker : Adrien Vincent

C8H18O structure
Molecular FormulaC8H18O
Average mass130.228 Da
Density0.8±0.1 g/cm3
Boiling Point156.0±0.0 °C at 760 mmHg
Flash Point60.6±8.6 °C
Molar Refractivity40.6±0.3 cm3
Polarizability16.1±0.5 10-24cm3
Surface Tension27.5±3.0 dyne/cm
Molar Volume158.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -50 °C Jean-Claude Bradley Open Melting Point Dataset 13673
      -50.4 °C Jean-Claude Bradley Open Melting Point Dataset 19118
    • Experimental Solubility:

      -1.72 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Gas Chromatography
    • Retention Index (Kovats):

      908 (estimated with error: 41) NIST Spectra mainlib_27544, replib_20743, replib_164106
      919 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 120 C; CAS no: 625252; 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
      920 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 625252; 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., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 140 C; CAS no: 625252; 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
      885 (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: 625252; 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
      879.9 (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: 625252; 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
      885.8 (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: 625252; 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
    • Retention Index (Normal Alkane):

      920 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 625252; Active phase: SE-30; Carrier gas: Argon; Substrate: Chromosorb W AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: Pias Barbeira, J.B.; Gasco, L., Indice de retencion de algunos alcoholes y de sus derivados benzoilados a partir de datos de selectividad, Quimica Analitica, 29(6), 1975, 354-359., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 625252; 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: 625252; 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: 625252; 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: 625252; 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
      916 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 625252; 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: 625252; 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: 625252; 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: 156.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.6 mmHg at 25°C
Enthalpy of Vaporization: 45.7±6.0 kJ/mol
Flash Point: 60.6±8.6 °C
Index of Refraction: 1.427
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.50
ACD/KOC (pH 5.5): 761.54
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.50
ACD/KOC (pH 7.4): 761.54
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 158.1±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) = 2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 163.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): -24.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.964 (Mean VP of Antoine & Grain methods)
 MP (exp database): -50.4 deg C
 BP (exp database): 156 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1485
 log Kow used: 2.69 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2500 mg/L (30 deg C)
 Exper. Ref: BARTON,AFM (1984)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1887.7 mg/L
 Wat Sol (Exper. database match) = 2500.00
 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 : 3.10E-005 atm-m3/mole
 Group Method: 4.15E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.112E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.69 (KowWin est)
 Log Kaw used: -2.897 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.587
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6100
 Biowin2 (Non-Linear Model) : 0.7824
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9976 (weeks )
 Biowin4 (Primary Survey Model) : 3.7755 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5912
 Biowin6 (MITI Non-Linear Model): 0.7194
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0494
 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): 115 Pa (0.862 mm Hg)
 Log Koa (Koawin est ): 5.587
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.61E-008 
 Octanol/air (Koa) model: 9.48E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.43E-007 
 Mackay model : 2.09E-006 
 Octanol/air (Koa) model: 7.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.6813 E-12 cm3/molecule-sec
 Half-Life = 1.105 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.258 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.52E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 18.34
 Log Koc: 1.263 

 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 = 1.375 (BCF = 23.69)
 log Kow used: 2.69 (estimated)

 Volatilization from Water:
 Henry LC: 3.1E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 22.72 hours
 Half-Life from Model Lake : 343.5 hours (14.31 days)

 Removal In Wastewater Treatment:
 Total removal: 5.36 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.62 percent
 Total to Air: 1.63 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.32 26.5 1000 
 Water 25 360 1000 
 Soil 72.5 720 1000 
 Sediment 0.239 3.24e+003 0 
 Persistence Time: 441 hr




 

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