butanethiol C4H10S structure

C4H10S structure
Molecular Formula C4H10S
Average mass 90.187 Da
Density 0.8±0.1 g/cm3
Boiling Point 98.2±3.0 °C at 760 mmHg
Flash Point 12.8±0.0 °C
Molar Refractivity 28.5±0.3 cm3
Polarizability 11.3±0.5 10-24cm3
Surface Tension 25.1±3.0 dyne/cm
Molar Volume 108.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a strong, garlic-, cabbage-, or skunk-like odor. NIOSH EK6300000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
      colourless to pale yellow liquid with garlic or skunk-like odour Food and Agriculture Organization of the United Nations 1-Butanethiol
    • Stability:

      Stable. Incompatible with oxidizing agents, bases, alkali metals.Highly flammable. May discolour on exposure to air. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1500 mg kg-1, ORL-MUS LD50 3000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-20/22-36/37 Alfa Aesar 43421
      3 Alfa Aesar 43421
      9-16-23-26-36 Alfa Aesar 43421
      Danger Alfa Aesar 43421
      DANGER: FLAMMABLE, causes narcosis, irritation Alfa Aesar 43421
      H225-H302-H332-H319-H335 Alfa Aesar 43421
      P210-P260-P280h-P305+P351+P338-P403 Alfa Aesar 43421
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH EK6300000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH EK6300000
    • Symptoms:

      Irritation eyes, skin; muscle weakness, malaise (vague feeling of discomfort), sweating, nausea, vomiting, headache, confusion; in animals: narcosis, incoordination, lassitude (weakness, exhaustion);
      cyanosis, pulmonary irritation; liver, kidney damage NIOSH EK6300000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, liver, kidneys NIOSH EK6300000
    • Incompatibility:

      Strong oxidizers (such as dry bleaches), acids NIOSH EK6300000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH EK6300000
    • Exposure Limits:

      NIOSH REL : C 0.5 ppm (1.8 mg/m 3 ) [15-minute] OSHA PEL ?: TWA 10 ppm (35 mg/m 3 ) NIOSH EK6300000
  • Gas Chromatography
    • Retention Index (Kovats):

      701 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 109795; Active phase: Squalane; Data type: Kovats RI; Authors: Agr, X.X.; Tesaric, K.; Janak, J., Will be entered later, J. Chromatogr., 95, 1973, 207-215., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 60 C; CAS no: 109795; Active phase: SE-30; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen’ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra nist ri
      703 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 60 C; CAS no: 109795; Active phase: DC-200; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen’ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra nist ri
      713 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 120 C; CAS no: 109795; Active phase: DC-200; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen’ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra nist ri
      718 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 130 C; CAS no: 109795; Active phase: SE-30; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen’ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra nist ri
      726 (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: 109795; 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: 109795; 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
      714.8 (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: 109795; 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
      716.9 (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: 109795; 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
      721.3 (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: 109795; 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
      729.7 (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: 109795; 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
      716.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 109795; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242.) NIST Spectra nist ri
      718.9 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 109795; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      722 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 109795; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra mainlib_133166, replib_19562, replib_233869, nist ri
      691 (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: 109795; 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
      693 (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: 109795; 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., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 86 C; CAS no: 109795; Active phase: Squalane; Data type: Kovats RI; Authors: Agr, X.X.; Tesaric, K.; Janak, J., Will be entered later, J. Chromatogr., 95, 1973, 207-215.) NIST Spectra nist ri
      724 (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: 109795; 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
      673 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 109795; Active phase: Apiezon L; Data type: Kovats RI; Authors: Agr, X.X.; Tesaric, K.; Janak, J., Will be entered later, J. Chromatogr., 95, 1973, 207-215.) NIST Spectra nist ri
      960 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 109795; 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
      938 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 110 C; CAS no: 109795; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      742 (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: 170 C; CAS no: 109795; Active phase: PONA; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.T.; Yang, H.Y.; Zong, B.N.; Lu, W.Z., determination and distribution of sulfur compounds in gasoline by gas chromatography-atomic emission detector, Chinise J. Anal. Chem. (Fenxi Huaxue), 31(10), 2003, 1153-1158.) NIST Spectra nist ri
      705 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 109795; 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
      712.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 ft; Column type: Packed; CAS no: 109795; Active phase: SE-30; Substrate: Chromosorb P; Data type: Normal alkane RI; Authors: Holloway, C.J.; Tegtmeier, F.; Brunner, G.; Trautschold, I., Gas Chromatographic Method for the Quantitative Assay of Alkane Thiol S-Methyltransferase, J. Chromatogr., 202, 1980, 423-429.) NIST Spectra nist ri
      718 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 160 C; Start time: 5 min; CAS no: 109795; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Macku, C.; Shibamoto, T., Volatile sulfur-containing compounds generated from the thermal interaction of corn oil and cysteine, J. Agric. Food Chem., 39(11), 1991, 1987-1989.) NIST Spectra nist ri
      677 (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: 109795; 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
      944 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 109795; 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):

      699 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; CAS no: 109795; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhang, Y.; Ho, C.-T., Volatile compounds formed from thermnal interaction of 2,4-decadienal with cysteine and glutathione, J. Agric. Food Chem., 37(4), 1989, 1016-1020.) NIST Spectra nist ri
      919 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 4 min; CAS no: 109795; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds produced from peanut oil heated with different amounts of cysteine, J. Agric. Food Chem., 42(8), 1994, 1743-1746.) 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: 98.2±3.0 °C at 760 mmHg
Vapour Pressure: 46.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.2±0.0 kJ/mol
Flash Point: 12.8±0.0 °C
Index of Refraction: 1.437
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 22.06
ACD/KOC (pH 5.5): 318.67
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.04
ACD/KOC (pH 7.4): 318.44
Polar Surface Area: 39 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 108.6±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) = 2.25
 Log Kow (Exper. database match) = 2.28
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 107.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): -76.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 39.9 (Mean VP of Antoine & Grain methods)
 MP (exp database): -115.7 deg C
 BP (exp database): 98.5 deg C
 VP (exp database): 4.55E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1404
 log Kow used: 2.28 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 597 mg/L (20 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 767.06 mg/L
 Wat Sol (Exper. database match) = 597.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 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: 5.87E-003 atm-m3/mole
 Exper Database: 9.08E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.372E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.28 (exp database)
 Log Kaw used: -0.430 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.710
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8130
 Biowin2 (Non-Linear Model) : 0.9727
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2982 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9867 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5925
 Biowin6 (MITI Non-Linear Model): 0.7738
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5168
 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): 6.07E+003 Pa (45.5 mm Hg)
 Log Koa (Koawin est ): 2.710
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.95E-010 
 Octanol/air (Koa) model: 1.26E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.79E-008 
 Mackay model : 3.96E-008 
 Octanol/air (Koa) model: 1.01E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 44.1899 E-12 cm3/molecule-sec
 Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.905 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.87E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 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 = 1.056 (BCF = 11.37)
 log Kow used: 2.28 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00908 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.03 hours
 Half-Life from Model Lake : 90.87 hours (3.786 days)

 Removal In Wastewater Treatment:
 Total removal: 78.22 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 1.10 percent
 Total to Air: 77.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.98 5.03 1000 
 Water 67.8 208 1000 
 Soil 25 416 1000 
 Sediment 0.297 1.87e+003 0 
 Persistence Time: 73.2 hr




 

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