ChemSpider 2D Image | Thiophenol | C6H6S

Thiophenol

  • Molecular FormulaC6H6S
  • Average mass110.177 Da
  • Monoisotopic mass110.019020 Da
  • ChemSpider ID7681

More details:



Featured data source



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

108-98-5 [RN]
203-635-3 [EINECS]
7K011JR4T0
Benzenethiol [ACD/Index Name] [ACD/IUPAC Name]
Benzènethiol [French] [ACD/IUPAC Name]
Benzolthiol [German] [ACD/IUPAC Name]
Phenol, thio-
Phenylmercaptan
Phenylsulfide
PhSH [Formula]
More...

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

09286_FLUKA [DBID]
240249_ALDRICH [DBID]
AI3-15418 [DBID]
AI3-24110 [DBID]
BRN 0506523 [DBID]
CCRIS 1722 [DBID]
CCRIS 8922 [DBID]
CHEBI:32546 [DBID]
FEMA 3616 [DBID]
FEMA No. 3616 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to water white or pale yellow mobile liquid with repulsive, penetrating, garlic-like odour Food and Agriculture Organization of the United Nations Benzenethiol
      Water-white liquid with an offensive, garlic-like odor. [Note: A solid below 5F.] NIOSH DC0525000
    • Safety:

      10-24/25-26-37/38-41-63 Alfa Aesar A15916
      23-26-28-36/37/39-45 Alfa Aesar A15916
      4-9-20-23-26-27/28-36/37/39-45-60 Alfa Aesar A15916
      6.1 Alfa Aesar A15916
      Danger Alfa Aesar A15916
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar A15916
      H300-H310-H330-H318-H226-H361-H315-H335 Alfa Aesar A15916
      P260-P280-P305+P351+P338-P309-P310-P302+P352 Alfa Aesar A15916
      R10,R24/25,R26,R36/37/38,R41 SynQuest 5661-1-X0, 64070
      S23,S24/25,S26,S28,S36/37/39,S45 SynQuest 5661-1-X0, 64070
      Toxic/Flammable SynQuest 5661-1-X0, 64070
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH DC0525000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH DC0525000
    • Symptoms:

      Irritation eyes, skin, respiratory system; dermatitis; cyanosis; cough, wheezing, dyspnea (breathing difficulty), pulmonary edema, pneumonitis; headache, dizziness, central nervous system depression; nausea, vomiting; kidney, liver, spleen damage NIOSH DC0525000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, kidneys, liver, spleen NIOSH DC0525000
    • Incompatibility:

      Strong acids & bases, calcium hypochlorite, alkali metals [Note: Oxidizes on exposure to air.] NIOSH DC0525000
    • 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 DC0525000
    • Exposure Limits:

      NIOSH REL : C 0.1 ppm (0.5 mg/m 3 ) [15-minute] OSHA PEL ?: none NIOSH DC0525000
    • Chemical Class:

      A thiol in which the sulfanyl group is attached to a phenyl group. ChEBI CHEBI:48498
  • Gas Chromatography
    • Retention Index (Kovats):

      1000 (estimated with error: 46) NIST Spectra mainlib_227774, replib_20162, replib_118606, replib_288499
      999 (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: 108985; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Salt/Mix CASNO: 930-69-8; 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: 108985; Active phase: Apiezon M; Substrate: Chromosorb W, AW/DMS; Salt/Mix CASNO: 930-69-8; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Gas chromatographic characterization of sulfur-containing compounds. 5. Thiophene, furan, and benzene derivatives, Izv. Akad. Nauk SSSR Ser. Khim., 11, 1978, 2271-2274, In original 2543-2547.) NIST Spectra nist ri
      933 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.01 in; Column length: 50 m; Column type: Capillary; Start T: 86 C; CAS no: 108985; Active phase: Squalane; Carrier gas: N2; Substrate: Celite 545; Salt/Mix CASNO: 930-69-8; Data type: Kovats RI; Authors: Agrawal, B.B.; Tesarik, K.; Janak, J., Gas chromatographic characterization of sulphur compounds in the 93-162 gasoline cut from Romashkino crude oil using Kovats retention indices, J. Chromatogr., 65, 1972, 207-215.) NIST Spectra nist ri
      942 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.01 in; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 108985; Active phase: Squalane; Carrier gas: N2; Substrate: Celite 545; Salt/Mix CASNO: 930-69-8; Data type: Kovats RI; Authors: Agrawal, B.B.; Tesarik, K.; Janak, J., Gas chromatographic characterization of sulphur compounds in the 93-162 gasoline cut from Romashkino crude oil using Kovats retention indices, J. Chromatogr., 65, 1972, 207-215.) NIST Spectra nist ri
      966 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.01 in; Column length: 100 m; Column type: Capillary; Start T: 120 C; CAS no: 108985; Active phase: Apiezon L; Carrier gas: N2; Salt/Mix CASNO: 930-69-8; Data type: Kovats RI; Authors: Agrawal, B.B.; Tesarik, K.; Janak, J., Gas chromatographic characterization of sulphur compounds in the 93-162 gasoline cut from Romashkino crude oil using Kovats retention indices, J. Chromatogr., 65, 1972, 207-215.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      949.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 108985; Active phase: RTX-1; Carrier gas: He; Salt/Mix CASNO: 930-69-8; Phase thickness: 3 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

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

Density: 1.1±0.1 g/cm3
Boiling Point: 169.1±0.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±0.0 kJ/mol
Flash Point: 50.6±0.0 °C
Index of Refraction: 1.590
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.08
ACD/KOC (pH 5.5): 398.85
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 4.72
ACD/KOC (pH 7.4): 60.57
Polar Surface Area: 39 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 102.0±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) =  2.69
    Log Kow (Exper. database match) =  2.52
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -14.9 deg C
    BP  (exp database):  169.1 deg C
    VP  (exp database):  1.93E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  765.5
       log Kow used: 2.52 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  835 mg/L (25 deg C)
        Exper. Ref:  WAKITA,K ET AL (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.88 mg/L
    Wat Sol (Exper. database match) =  835.00
       Exper. Ref:  WAKITA,K ET AL (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-004  atm-m3/mole
   Group Method:   3.38E-004  atm-m3/mole
   Exper Database: 3.35E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.087E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (exp database)
  Log Kaw used:  -1.863  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8232
   Biowin2 (Non-Linear Model)     :   0.9624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9777  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6937  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4255
   Biowin6 (MITI Non-Linear Model):   0.4864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  257 Pa (1.93 mm Hg)
  Log Koa (Koawin est  ): 4.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-008 
       Octanol/air (Koa) model:  5.93E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-007 
       Mackay model           :  9.33E-007 
       Octanol/air (Koa) model:  4.74E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3188 E-12 cm3/molecule-sec
      Half-Life =     0.945 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.77E-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 = 1.240 (BCF = 17.39)
       log Kow used: 2.52 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000335 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.905  hours
    Half-Life from Model Lake :      119.7  hours   (4.988 days)

 Removal In Wastewater Treatment:
    Total removal:              16.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.78  percent
    Total to Air:               13.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.09            22.9         1000       
   Water     24.6            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.177           3.24e+003    0          
     Persistence Time: 328 hr




                    

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