ChemSpider 2D Image | Neopentyl alcohol | C5H12O

Neopentyl alcohol

  • Molecular FormulaC5H12O
  • Average mass88.148 Da
  • Monoisotopic mass88.088814 Da
  • ChemSpider ID6164

More details:



Featured data source



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

1-Propanol, 2,2-dimethyl- [ACD/Index Name]
2,2-Dimethyl-1-propanol [ACD/IUPAC Name]
2,2-Dimethyl-1-propanol [German] [ACD/IUPAC Name]
2,2-Diméthyl-1-propanol [French] [ACD/IUPAC Name]
2,2-dimethylpropan-1-ol [Wiki]
2,2-Dimethylpropyl alcohol
75-84-3 [RN]
Neoamyl alcohol
neopentanol
Neopentyl alcohol [Wiki]
More...

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

41520_FLUKA [DBID]
AI3-20879 [DBID]
HSDB 103 [DBID]
MFCD00004682 [DBID]
N7206_ALDRICH [DBID]
ZINC02041291 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      676 (estimated with error: 41) NIST Spectra mainlib_19479, replib_19478, replib_230735, replib_298463
      633 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 75843; 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
      638 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 75843; 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):

      657 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75843; 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
      652.6 (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: 75843; 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
      631 (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: 75843; 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.) 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: 113.1±0.0 °C at 760 mmHg
Vapour Pressure: 10.8±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.0±6.0 kJ/mol
Flash Point: 36.7±0.0 °C
Index of Refraction: 1.407
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.52
ACD/KOC (pH 5.5): 85.72
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.52
ACD/KOC (pH 7.4): 85.72
Polar Surface Area: 20 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 108.6±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) =  1.22
    Log Kow (Exper. database match) =  1.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  113.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11  (Modified Grain method)
    MP  (exp database):  52.5 deg C
    BP  (exp database):  113.5 deg C
    VP  (exp database):  1.60E+01 mm Hg at 20 deg C
    Subcooled liquid VP: 29.9 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.096e+004
       log Kow used: 1.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.5e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52180 mg/L
    Wat Sol (Exper. database match) =  35000.00
       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 :   1.33E-005  atm-m3/mole
   Group Method:   1.65E-005  atm-m3/mole
   Exper Database: 5.30E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.914E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (exp database)
  Log Kaw used:  -2.664  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6804
   Biowin2 (Non-Linear Model)     :   0.7598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9522  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7293
   Biowin6 (MITI Non-Linear Model):   0.8667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4219
 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):  3.99E+003 Pa (29.9 mm Hg)
  Log Koa (Koawin est  ): 3.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-010 
       Octanol/air (Koa) model:  2.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.72E-008 
       Mackay model           :  6.02E-008 
       Octanol/air (Koa) model:  1.85E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6627 E-12 cm3/molecule-sec
      Half-Life =     2.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.37E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.923
      Log Koc:  0.466 

 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 = 0.309 (BCF = 2.036)
       log Kow used: 1.31 (expkow database)

 Volatilization from Water:
    Henry LC:  5.3E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      11.33  hours
    Half-Life from Model Lake :      202.3  hours   (8.43 days)

 Removal In Wastewater Treatment:
    Total removal:               4.64  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                2.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.01            46.4         1000       
   Water     40.2            360          1000       
   Soil      53.6            720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 313 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form