ChemSpider 2D Image | 3-Ethyl-3-pentanol | C7H16O

3-Ethyl-3-pentanol

  • Molecular FormulaC7H16O
  • Average mass116.201 Da
  • Monoisotopic mass116.120117 Da
  • ChemSpider ID11210

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Ethyl-3-pentanol [ACD/IUPAC Name]
3-Ethyl-3-pentanol [German] [ACD/IUPAC Name]
3-Éthyl-3-pentanol [French] [ACD/IUPAC Name]
3-ethylpentan-3-ol
3-Pentanol, 3-ethyl- [ACD/Index Name]
209-902-0 [EINECS]
3-Aethyl-pentanol-(3) [German]
3-Aethyl-pentanol-(3)
3-Ethyl-3-hydroxypentane
4-01-00-01750 [Beilstein]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

04640_FLUKA [DBID]
111570_ALDRICH [DBID]
AI3-30048 [DBID]
BRN 1731643 [DBID]
NSC 25500 [DBID]
NSC25500 [DBID]
ZINC01622056 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      809 (estimated with error: 41) NIST Spectra mainlib_231615, replib_20295, replib_363991
      847 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 120 C; CAS no: 597499; 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
      853 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 597499; 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
      851 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 597499; 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
      863 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 597499; 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
      1205 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 140 C; CAS no: 597499; 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
      1208 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 120 C; CAS no: 597499; 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
      1212 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 100 C; CAS no: 597499; 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):

      853 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 597499; 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: 597499; 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: 597499; 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
      866 (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: 597499; 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: 597499; 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
      843 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 597499; 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.) NIST Spectra nist ri
      847.5 (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: 597499; 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
      836 (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: 1 K/min; Start T: 30 C; CAS no: 597499; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Guan, Y.; Zheng, P.; Zhou, L., Prediction, optimization of separation, and identification of unknown compounds in capillary gas chromatography, J. Hi. Res. Chromatogr., 15, 1992, 18-23.) NIST Spectra nist ri
      1183 (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: 597499; 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: 597499; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 146.6±8.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.7±6.0 kJ/mol
Flash Point: 40.0±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):  2.11  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -12.5 deg C
    BP  (exp database):  142 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) =  1.68e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5800.4 mg/L
    Wat Sol (Exper. database match) =  16800.00
       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 :   2.34E-005  atm-m3/mole
   Group Method:   2.94E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.328E-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)         :   0.5083
   Biowin2 (Non-Linear Model)     :   0.4098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5835
   Biowin6 (MITI Non-Linear Model):   0.7144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3411
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  253 Pa (1.9 mm Hg)
  Log Koa (Koawin est  ): 5.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-008 
       Octanol/air (Koa) model:  4.06E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-007 
       Mackay model           :  9.47E-007 
       Octanol/air (Koa) model:  3.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2894 E-12 cm3/molecule-sec
      Half-Life =     0.947 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.88E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.53
      Log Koc:  1.062 

 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       1.32            22.7         1000       
   Water     26.7            900          1000       
   Soil      71.9            1.8e+003     1000       
   Sediment  0.134           8.1e+003     0          
     Persistence Time: 779 hr




                    

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