PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


ChemSpider 2D Image | Nonylthiol | C9H20S

Nonylthiol

  • Molecular FormulaC9H20S
  • Average mass160.320 Da
  • Monoisotopic mass160.128571 Da
  • ChemSpider ID14349

More details:






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

1455-21-6 [RN]
1-Nonanethiol [ACD/Index Name] [ACD/IUPAC Name]
1-Nonanethiol [French] [ACD/Index Name] [ACD/IUPAC Name]
1-Nonanthiol [German] [ACD/IUPAC Name]
1-Nonyl mercaptan
215-936-7 [EINECS]
Mercaptan C9
MFCD00004913 [MDL number]
n-Nonylmercaptan
Nonane-1-thiol
More...

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

39LG2ETV2J [DBID]
N31400_ALDRICH [DBID]
NSC 5563 [DBID]
NSC5563 [DBID]
UNII:39LG2ETV2J [DBID]
UNII-39LG2ETV2J [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1218 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 120 C; CAS no: 1455216; Active phase: DC-200; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen'ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 130 C; CAS no: 1455216; Active phase: OV-101; Carrier gas: Ar; Substrate: Gas-Chrom Q; Data type: Kovats RI; Authors: Zygmunt, B.; Wardencki, W.; Staszewski, R., Gas chromatographic identification of thiols in the naphta cut from Libyan crude oil, J. Chromatogr., 265, 1983, 136-138.) NIST Spectra nist ri
      1219 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 130 C; CAS no: 1455216; Active phase: OV-101; Carrier gas: Ar; Substrate: Gas-Chrom Q; Data type: Kovats RI; Authors: Zygmunt, B.; Wardencki, W.; Staszewski, R., Gas chromatographic identification of thiols in the naphta cut from Libyan crude oil, J. Chromatogr., 265, 1983, 136-138., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 130 C; CAS no: 1455216; Active phase: SE-30; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen'ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra mainlib_5719, nist ri
      1233 (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: 1455216; 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: 1455216; 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: 1455216; 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
      1470 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1455216; 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: 220.0±3.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 78.9±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 51.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4601.69
ACD/KOC (pH 5.5): 14571.62
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4598.25
ACD/KOC (pH 7.4): 14560.72
Polar Surface Area: 39 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 191.1±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.131  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -20.1 deg C
    BP  (exp database):  220 deg C
    VP  (exp database):  1.32E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.543
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-002  atm-m3/mole
   Group Method:   3.30E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.223E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  0.013  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7797
   Biowin2 (Non-Linear Model)     :   0.9293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1432  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8855  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6309
   Biowin6 (MITI Non-Linear Model):   0.7946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6467
 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):  17.6 Pa (0.132 mm Hg)
  Log Koa (Koawin est  ): 4.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-007 
       Octanol/air (Koa) model:  1.19E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-006 
       Mackay model           :  1.36E-005 
       Octanol/air (Koa) model:  9.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2552 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.504 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 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 = 1.923 (BCF = 83.72)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.033 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.315  hours
    Half-Life from Model Lake :      120.5  hours   (5.021 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.23  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    43.44  percent
    Total to Air:               51.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            5.01         1000       
   Water     16.5            360          1000       
   Soil      72.8            720          1000       
   Sediment  9.79            3.24e+003    0          
     Persistence Time: 371 hr




                    

Click to predict properties on the Chemicalize site






Advertisement