ChemSpider 2D Image | benzylthiol | C7H8S

benzylthiol

  • Molecular FormulaC7H8S
  • Average mass124.203 Da
  • Monoisotopic mass124.034668 Da
  • ChemSpider ID13851383

More details:



Featured data source



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

100-53-8 [RN]
202-862-5 [EINECS]
Benzenemethanethiol [ACD/Index Name]
Benzyl mercaptan
benzyl thiol
benzylmercaptan
benzylthiol
mercaptomethylbenzene
Phenylmethanethiol [ACD/IUPAC Name]
Phénylméthanethiol [French] [ACD/IUPAC Name]
More...

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

OS34A21OBZ [DBID]
13540_FLUKA [DBID]
543934_ALDRICH [DBID]
589985_ALDRICH [DBID]
63767_FLUKA [DBID]
AI3-22955 [DBID]
B25401_ALDRICH [DBID]
BRN 0605864 [DBID]
c0895 [DBID]
FEMA No. 2147 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a leek or garlic-like odour Oxford University Chemical Safety Data (No longer updated) More details
      colourless or pale-straw-colored mobile liquid with repulsive garlic-like odour Food and Agriculture Organization of the United Nations Phenylmethanethiol
    • Stability:

      Stable. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 493 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-23-50/53 Alfa Aesar B20081
      22-36/37/38 Alfa Aesar 44466
      23-36-45-60-61 Alfa Aesar B20081
      26-36/37-60 Alfa Aesar 44466
      6.1 Alfa Aesar B20081
      Danger Alfa Aesar B20081
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B20081
      H302-H315-H319-H335 Alfa Aesar 44466
      H330-H400-H410-H302 Alfa Aesar B20081
      P260-P280f-P273-P304+P340-P310-P501a Alfa Aesar B20081
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar 44466
      Safety glasses. Adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic SynQuest 5661-1-01
      Very Toxic/Harmful/Stench/Air Sensitive/Store under Argon SynQuest 5661-1-01
      Warning Alfa Aesar 44466
    • Chemical Class:

      A thiol that is toluene in which one of the methyl hydrogens has been replaced by a sulfanyl group. ChEBI CHEBI:137674
  • Gas Chromatography
    • Retention Index (Kovats):

      1097 (estimated with error: 46) NIST Spectra mainlib_233945, replib_34691, replib_62108, replib_249923
      1104 (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: 100538; 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: 100538; Active phase: Apiezon M; Substrate: Chromosorb W, AW/DMS; 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
    • Retention Index (Normal Alkane):

      1067 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100538; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1080 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 100538; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Khan, I.A.; Kobaisy, M.; Schrader, K.K.; Dayan, F.E.; Osbrink, W., Composition of the essential oil of Lepidium meyenii (Walp.), Phytochemistry, 61, 2002, 149-155.) NIST Spectra nist ri
      1631 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 100538; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1615 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) => 40C/min => 60(2min)C =>5C/min =>240C; CAS no: 100538; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Majcher, M.A.; Jelen, H.H., Identification of potent odorants formed during the preparation of extruded potato snacks, J. Agric. Food Chem., 53, 2005, 6432-6437., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C(2min) =>5C/min =>240C; CAS no: 100538; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Majcher, M.A.; Jelen, H.H., Effect of Cysteine and Cystine Addition on Sensory Profile and Potent Odorants of Extruded Potato Snacks, J. Agric. Food Chem., 55, 2007, 5754-5760.) NIST Spectra nist ri
      1626 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) => 6C/min=> 180C=>10C/min => 240C (10min); CAS no: 100538; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Huynh-Ba, T.; Matthey-Doret, W.; Fay, L.B.; Rhlid, R.B., Generation of thiols by biotransformation of cysteine-aldehyde conjugates with Baker's yeast, J. Agric. Food Chem., 51, 2003, 3629-3635.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 195.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 70.0±0.0 °C
Index of Refraction: 1.566
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.01
ACD/KOC (pH 5.5): 596.89
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.74
ACD/KOC (pH 7.4): 593.83
Polar Surface Area: 39 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 119.8±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.474  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -30 deg C
    BP  (exp database):  194.5 deg C
    VP  (exp database):  4.13E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  732.2
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -2.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8165
   Biowin2 (Non-Linear Model)     :   0.9545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9467  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6734  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3280
   Biowin6 (MITI Non-Linear Model):   0.3581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5698
 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):  55.1 Pa (0.413 mm Hg)
  Log Koa (Koawin est  ): 4.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-008 
       Octanol/air (Koa) model:  8.59E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-006 
       Mackay model           :  4.36E-006 
       Octanol/air (Koa) model:  6.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6303 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.213 (BCF = 16.32)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.000211 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4.23  hours
    Half-Life from Model Lake :      139.6  hours   (5.816 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.75  percent
    Total to Air:                9.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.12            5.75         1000       
   Water     25.2            360          1000       
   Soil      73.6            720          1000       
   Sediment  0.17            3.24e+003    0          
     Persistence Time: 344 hr




                    

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