ChemSpider 2D Image | Octylthiol | C8H18S

Octylthiol

  • Molecular FormulaC8H18S
  • Average mass146.294 Da
  • Monoisotopic mass146.112915 Da
  • ChemSpider ID7852

More details:






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

111-88-6 [RN]
1-Octanethiol [ACD/IUPAC Name] [ACD/Index Name]
1-Octanethiol [French] [ACD/IUPAC Name] [ACD/Index Name]
1-Octanthiol [German] [ACD/IUPAC Name]
203-918-1 [EINECS]
Mercaptan C8
MFCD00004912 [MDL number]
n-octanethiol
n-Octyl mercaptan
n-octylmercaptan
More...

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

42GO2PA46L [DBID]
471836_ALDRICH [DBID]
662208_ALDRICH [DBID]
AI3-06557 [DBID]
AIDS018219 [DBID]
AIDS-018219 [DBID]
HSDB 5552 [DBID]
NSC 41903 [DBID]
NSC151955 [DBID]
NSC41903 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1120 (estimated with error: 46) NIST Spectra mainlib_63642, replib_118615, replib_227930
      1140 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 170 C; CAS no: 111886; Active phase: SE-30; Carrier gas: He; Substrate: Chromaton N Super (75-100 mesh); Data type: Kovats RI; Authors: Voelkel, A., Retention Indices and Thermodynamic Functions of Solution for Model Non-Ionic Surfactants in Standard Stationary Phases Determined by Gas Chromatography, J. Chromatogr., 387, 1987, 95-104.) NIST Spectra nist ri
      1132 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 111886; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 111886; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 7, 1974, 1519-1521, In original 1599-1601., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 111886; Active phase: Apiezon M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri
      1369 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 111886; Active phase: PEG-20M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) 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: 199.0±3.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 68.9±0.0 °C
Index of Refraction: 1.451
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1586.77
ACD/KOC (pH 5.5): 6800.25
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1585.66
ACD/KOC (pH 7.4): 6795.50
Polar Surface Area: 39 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 174.6±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.377  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -49.2 deg C
    BP  (exp database):  199.1 deg C
    VP  (exp database):  4.25E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.84
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.848 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-002  atm-m3/mole
   Group Method:   2.34E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.658E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -0.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7863
   Biowin2 (Non-Linear Model)     :   0.9413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1742  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9057  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6232
   Biowin6 (MITI Non-Linear Model):   0.7906
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6207
 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):  56.7 Pa (0.425 mm Hg)
  Log Koa (Koawin est  ): 4.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.29E-008 
       Octanol/air (Koa) model:  5.13E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.91E-006 
       Mackay model           :  4.24E-006 
       Octanol/air (Koa) model:  4.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8421 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.6
      Log Koc:  2.971 

 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 = 1.545 (BCF = 35.05)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.0234 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.264  hours
    Half-Life from Model Lake :      115.2  hours   (4.8 days)

 Removal In Wastewater Treatment:
    Total removal:              92.17  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    25.70  percent
    Total to Air:               66.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.45            5.15         1000       
   Water     21.1            360          1000       
   Soil      73.2            720          1000       
   Sediment  4.25            3.24e+003    0          
     Persistence Time: 292 hr




                    

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