ChemSpider 2D Image | 1-Dodecanethiol | C12H26S

1-Dodecanethiol

  • Molecular FormulaC12H26S
  • Average mass202.400 Da
  • Monoisotopic mass202.175522 Da
  • ChemSpider ID7903

More details:

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

112-55-0 [RN]
1-Dodecanethiol [ACD/Index Name] [ACD/IUPAC Name]
1-Dodécanethiol [French] [ACD/IUPAC Name]
1-Dodecanthiol [German] [ACD/IUPAC Name]
203-984-1 [EINECS]
Dodecane-1-thiol
n-Dodecanethiol
n-Dodecyl mercaptan
SH12 [Beilstein] [WLN]
[112-55-0] [RN]
More...

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

969337 [Beilstein] [DBID]
S8ZJB6X253 [DBID]
471364_ALDRICH [DBID]
AI3-07577 [DBID]
AIDS018220 [DBID]
AIDS-018220 [DBID]
BRN 0969337 [DBID]
CCRIS 743 [DBID]
HSDB 1074 [DBID]
Jsp000967 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Colorless, water-white, or pale-yellow, oily liquid with a mild, skunk-like odor. [Note: A solid below 15F.] NIOSH JR3155000
      colourless liquid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with bases, oxidizing and reducing agents, alkali metals. OU Chemical Safety Data (No longer updated) More details

    • Safety:

      24-26-37-61 Alfa Aesar A12741
      36/37/38-43-52/53 Alfa Aesar A12741
      H315-H319-H317-H335-H412 Alfa Aesar A12741
      P280g-P262-P273-P305+P351+P338 Alfa Aesar A12741
      Safeyty glasses, good ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A12741
      WARNING: Causes CNS effects, skin, eye, & lung irritation Alfa Aesar A12741

    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH JR3155000

    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH JR3155000

    • Symptoms:

      Irritation eyes, skin, respiratory system; cough; dizziness, dyspnea (breathing difficulty), lassitude (weakness, exhaustion), confusion, cyanosis; abdominal pain, nausea; skin sensitization NIOSH JR3155000

    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, blood NIOSH JR3155000

    • Incompatibility:

      Strong oxidizers & acids, strong bases, reducing agents, alkali metals, water, steam NIOSH JR3155000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash NIOSH JR3155000

    • Exposure Limits:

      NIOSH REL : C 0.5 ppm (4.1 mg/m 3 ) [15-minute] OSHA PEL : none NIOSH JR3155000
  • Gas Chromatography

    • Retention Index (Kovats):

      1518 (estimated with error: 46) NIST Spectra mainlib_118616, replib_47367, replib_233946
      1520 (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: 112550; 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 nist ri
      1536 (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: 112550; 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: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 112550; 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
      1773 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 112550; 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, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 275.3±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30306.81
ACD/KOC (pH 5.5): 56165.52
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30282.73
ACD/KOC (pH 7.4): 56120.89
Polar Surface Area: 39 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 240.7±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00741  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -8 deg C
    BP  (exp database):  274 deg C
    VP  (exp database):  8.53E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2251
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-002  atm-m3/mole
   Group Method:   9.30E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.767E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  0.382  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7596
   Biowin2 (Non-Linear Model)     :   0.8785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0502  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8248  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6540
   Biowin6 (MITI Non-Linear Model):   0.8063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7247
 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):  1.14 Pa (0.00853 mm Hg)
  Log Koa (Koawin est  ): 5.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E-006 
       Octanol/air (Koa) model:  1.54E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.53E-005 
       Mackay model           :  0.000211 
       Octanol/air (Koa) model:  1.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4943 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.082E+004
      Log Koc:  4.034 

 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 = 2.557 (BCF = 360.8)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.093 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.461  hours
    Half-Life from Model Lake :      135.2  hours   (5.634 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.57  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    74.63  percent
    Total to Air:               21.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.291           4.62         1000       
   Water     6.04            360          1000       
   Soil      38.5            720          1000       
   Sediment  55.2            3.24e+003    0          
     Persistence Time: 876 hr

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