Thiophenol C6H6S structure

C6H6S structure
Molecular Formula C6H6S
Average mass 110.177 Da
Density 1.1±0.1 g/cm3
Boiling Point 169.1±0.0 °C at 760 mmHg
Flash Point 50.6±0.0 °C
Molar Refractivity 34.4±0.3 cm3
Polarizability 13.6±0.5 10-24cm3
Surface Tension 39.5±3.0 dyne/cm
Molar Volume 102.0±3.0 cm3
  • 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
  • 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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