ChemSpider 2D Image | Cyclohexanethiol | C6H12S


  • Molecular FormulaC6H12S
  • Average mass116.225 Da
  • Monoisotopic mass116.065971 Da
  • ChemSpider ID14555

More details:

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

1569-69-3 [RN]
216-378-7 [EINECS]
Cicloexanotiol [Portuguese]
Cyclohexanethiol [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Cyclohexanethiol [French] [ACD/Index Name] [ACD/IUPAC Name]
Cyclohexanthiol [German] [ACD/IUPAC Name]

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

BRN 1236342 [DBID]
HSDB 5840 [DBID]
NSC 59723 [DBID]
NSC59723 [DBID]
UN3054 [DBID]
ZINC04619394 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a strong, offensive odor. NIOSH GV7525000
    • Safety:

      10-20/22-36/37/38-51/53 Alfa Aesar B21656
      3 Alfa Aesar B21656
      9-23-26-36/37-57 Alfa Aesar B21656
      9-23-26-36/37-57-60 Alfa Aesar B21656
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B21656
      Flammable/Harmful/Irritant/Stench/Air Sensitive SynQuest 5261-1-04
      Flammable/Harmful/Stench/Air Sensitive SynQuest 5261-1-04
      H226-H302-H332-H315-H319-H335-H411 Alfa Aesar B21656
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B21656
      Warning Alfa Aesar B21656
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH GV7525000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH GV7525000
    • Symptoms:

      Irritation eyes, skin, respiratory system; headache, dizziness, lassitude (weakness, exhaustion), nausea, vomiting, convulsions; cough, wheezing, laryngitis, dyspnea (breathing difficulty) NIOSH GV7525000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH GV7525000
    • Incompatibility:

      Oxidizers, reducing agents, strong acids, alkali metals NIOSH GV7525000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH GV7525000
    • Exposure Limits:

      NIOSH REL : C 0.5 ppm (2.4 mg/m 3 ) [15-minute] OSHA PEL : none NIOSH GV7525000
  • Gas Chromatography
    • Retention Index (Kovats):

      985 (estimated with error: 46) NIST Spectra mainlib_1964, replib_20371, replib_233896
      983 (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: 1569693; 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: 1569693; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 157.9±9.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.1±0.0 kJ/mol
Flash Point: 43.3±0.0 °C
Index of Refraction: 1.487
Molar Refractivity: 35.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 64.83
ACD/KOC (pH 5.5): 689.40
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.81
ACD/KOC (pH 7.4): 689.22
Polar Surface Area: 39 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 30.8±5.0 dyne/cm
Molar Volume: 123.8±5.0 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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  158.9 deg C
    VP  (exp database):  3.97E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  259.5
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  555.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.562E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -0.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.7955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4775
   Biowin6 (MITI Non-Linear Model):   0.5557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2755
 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):  529 Pa (3.97 mm Hg)
  Log Koa (Koawin est  ): 3.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-009 
       Octanol/air (Koa) model:  1.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-007 
       Mackay model           :  4.53E-007 
       Octanol/air (Koa) model:  1.14E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4584 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.29E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  268
      Log Koc:  2.428 

 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 = 1.645 (BCF = 44.18)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.00475 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.233  hours
    Half-Life from Model Lake :      103.8  hours   (4.327 days)

 Removal In Wastewater Treatment:
    Total removal:              66.40  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     3.92  percent
    Total to Air:               62.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.02            4.11         1000       
   Water     32.9            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.605           3.24e+003    0          
     Persistence Time: 192 hr


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