Tert-Butylthiol C4H10S structure

Flashcard maker : Karen Combs

Molecular Formula C4H10S
Average mass 90.187 Da
Density 0.8±0.1 g/cm3
Boiling Point 67.0±8.0 °C at 760 mmHg
Flash Point -24.4±0.0 °C
Molar Refractivity 28.4±0.3 cm3
Polarizability 11.3±0.5 10-24cm3
Surface Tension 23.1±3.0 dyne/cm
Molar Volume 108.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      <-79 °C Oxford University Chemical Safety Data (No longer updated) More details
      1 °C Jean-Claude Bradley Open Melting Point Dataset 13261
      -0.5 °C Jean-Claude Bradley Open Melting Point Dataset 21278
      -0.5 °C (Literature) LabNetwork LN01268702
    • Experimental Boiling Point:

      64 °C Oxford University Chemical Safety Data (No longer updated) More details
      62-65 °C (Literature) LabNetwork LN01268702
    • Experimental Flash Point:

      -26 °C Oxford University Chemical Safety Data (No longer updated) More details
      -24 °C LabNetwork LN01268702
    • Experimental Gravity:

      20 g/mL Merck Millipore 3705
      20 g/l Merck Millipore 3705, 821837
  • Miscellaneous
    • Appearance:

      liquid with an exceedingly unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable – note low flashpoint. Incompatible withstrong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 4729 mg kg-1, IPN-RAT LD50 590 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Danger Biosynth W-109267
      GHS02; GHS05 Biosynth W-109267
      H225; H318 Biosynth W-109267
      P210; P280; P305+P351+P338 Biosynth W-109267
      Safety glasses, gloves, good ventilation. Do not use in the open lab. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      638 (estimated with error: 46) NIST Spectra mainlib_231054, replib_19558, replib_118706
      602 (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: 75661; 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: 75661; 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
      599.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 75661; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      602.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 75661; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      605.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 75661; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      617 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 75661; Active phase: DB-5; Phase thickness: 0.1 um; Data type: Kovats RI; Authors: Miller, K.E.; Bruno, T.J., Isothermal Kovats retention indices of sulfur compounds on a poly(5% diphenyl-95% dimethylsiloxane) stationary phase, J. Chromatogr. A, 1007, 2003, 117-125.) NIST Spectra nist ri
      586 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 60 C; CAS no: 75661; Active phase: Apiezon M; Substrate: Chromosorb WAW; Data type: Kovats RI; Authors: Mikhailova, T.V.; Gren, A.I.; Vysotskaja, L.E.; Misharina, T.A.; Vitt, S.V.; Golovnya, R.V., Identification of sulphur-organic compounds obtained by thermal treatment of the meat broths in the presence of alkyl-mercaptopropanol, Nahrung, 29(7), 1985, 671-680.) NIST Spectra nist ri
      574 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 60 C; CAS no: 75661; Active phase: Squalane; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Zygmunt, B.; Staszewski, R., Retention index and gas chromatographic-mass spectrometric identification of thiols in liquified gas, Chem. Anal. (Warsaw), 26, 1981, 109-113.) NIST Spectra nist ri
      577 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Start T: 80 C; CAS no: 75661; Active phase: Squalane; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Zygmunt, B.; Staszewski, R., Retention index and gas chromatographic-mass spectrometric identification of thiols in liquified gas, Chem. Anal. (Warsaw), 26, 1981, 109-113.) NIST Spectra nist ri
      603 (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: 75661; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 7, 1974, 1519-1521, In original 1599-1601.) NIST Spectra nist ri
      779 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 75661; 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
    • Retention Index (Normal Alkane):

      584 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 170 C; CAS no: 75661; Active phase: PONA; Carrier gas: N2; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.; Wang, Z.; Zong, B.; Yang, H., Determination of sulfur compounds in fluid catalytic cracking gasoline by gas chromatography with a sulfur chemiluminiscence detector, Chin. J. Chromatogr., 22(3), 2004, 216-219.) NIST Spectra nist ri
      594 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 150 C; CAS no: 75661; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y., Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography – Atomic emission detector, Petrochemical Technology (Shiyou Huagong), 32(11), 2003, 995-998.) NIST Spectra nist ri
      595 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; CAS no: 75661; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, Z.; Han. J.-H.; Tian, H.-P.; Yang, H.-Y., Determination of sulfur compounds in gasoline fraction of microreactor products by gas chromatography – Atomic emission detector, Petrochemical Technology (Shiyou Huagong), 32(11), 2003, 995-998.) NIST Spectra nist ri
      587 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75661; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds, Zh. Anal. Khim. (Rus.), 53(1), 1998, 43-49, In original 43-49.) NIST Spectra nist ri
      589 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75661; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Kuznetsova, L.M., Logic Criteria on Prediction of Gas Chromatographic Retention Indices from Physico-Chemical Properties of Organic Compounds, Dokl. Akad. Nauk SSSR, 315(4), 1990, 881-885, In original 881-885.) NIST Spectra nist ri
      600 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 3.5 m; Column type: Packed; Heat rate: 8 K/min; Start T: 220 C; CAS no: 75661; Active phase: Porapack Q; Carrier gas: Helium; Substrate: Porapak Q; Data type: Normal alkane RI; Authors: Guevas A.P.; Tellez, J.V.G., Determination de mercaptanos de C2 a C4 an muestras gaseosas de hydrocarburos de C4 a C5 por chromatographia en fase vapor, Revista de Instituto Mexicano di Petroleo, 9(1), 1977, 85-88.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 67.0±8.0 °C at 760 mmHg
Vapour Pressure: 160.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.5±0.0 kJ/mol
Flash Point: -24.4±0.0 °C
Index of Refraction: 1.437
Molar Refractivity: 28.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.36
ACD/KOC (pH 5.5): 409.95
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.36
ACD/KOC (pH 7.4): 409.91
Polar Surface Area: 39 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 108.7±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) = 2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 83.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): -82.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 168 (Mean VP of Antoine & Grain methods)
 MP (exp database): -0.5 deg C
 BP (exp database): 64 deg C
 VP (exp database): 1.81E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1855
 log Kow used: 2.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.11E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.075E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.14 (KowWin est)
 Log Kaw used: -0.602 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.742
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5207
 Biowin2 (Non-Linear Model) : 0.5012
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7878 (weeks )
 Biowin4 (Primary Survey Model) : 3.5642 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5127
 Biowin6 (MITI Non-Linear Model): 0.5937
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2631
 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): 2.41E+004 Pa (181 mm Hg)
 Log Koa (Koawin est ): 2.742
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.24E-010 
 Octanol/air (Koa) model: 1.36E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.49E-009 
 Mackay model : 9.94E-009 
 Octanol/air (Koa) model: 1.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.0018 E-12 cm3/molecule-sec
 Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.889 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.22E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.64
 Log Koc: 1.687 

 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 = 0.947 (BCF = 8.842)
 log Kow used: 2.14 (estimated)

 Volatilization from Water:
 Henry LC: 0.00611 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.06 hours
 Half-Life from Model Lake : 91.19 hours (3.8 days)

 Removal In Wastewater Treatment:
 Total removal: 70.90 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 1.08 percent
 Total to Air: 69.78 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.63 7.75 1000 
 Water 68.2 360 1000 
 Soil 22.9 720 1000 
 Sediment 0.283 3.24e+003 0 
 Persistence Time: 92.6 hr




 

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