hexanethiol C6H14S structure

C6H14S structure
Molecular Formula C6H14S
Average mass 118.240 Da
Density 0.8±0.1 g/cm3
Boiling Point 152.3±3.0 °C at 760 mmHg
Flash Point 20.6±0.0 °C
Molar Refractivity 37.7±0.3 cm3
Polarizability 15.0±0.5 10-24cm3
Surface Tension 27.0±3.0 dyne/cm
Molar Volume 141.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with an unpleasant odor. NIOSH MO4550000
      colourless liquid with earthy odour Food and Agriculture Organization of the United Nations 1-Hexanethiol
    • Safety:

      10/20/2022 Alfa Aesar L09659
      10/20/2022 12:00:00 AM Alfa Aesar L09659
      10-20/22 Alfa Aesar L09659
      6.1 Alfa Aesar L09659
      9/23/1936 Alfa Aesar L09659
      9/23/1936 12:00:00 AM Alfa Aesar L09659
      9-23-36 Alfa Aesar L09659
      Danger Alfa Aesar L09659
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar L09659
      Flammable/Harmful/Stench SynQuest 5161-1-02
      H331-H226-H302 Alfa Aesar L09659
      HARMFUL / IRRITANT Alfa Aesar L09659
      P260-P280f-P309-P310-P403 Alfa Aesar L09659
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH MO4550000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH MO4550000
    • Symptoms:

      Irritation eyes, skin, nose, throat; lassitude (weakness, exhaustion), cyanosis, increased respiration, nausea, drowsiness, headache, vomiting NIOSH MO4550000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, blood NIOSH MO4550000
    • Incompatibility:

      Oxidizers, reducing agents, strong acids & bases, alkali metals NIOSH MO4550000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH MO4550000
    • Exposure Limits:

      NIOSH REL : C 0.5 ppm (2.7 mg/m 3 ) [15-minute] OSHA PEL : none NIOSH MO4550000
  • Gas Chromatography
    • Retention Index (Kovats):

      921 (estimated with error: 46) NIST Spectra mainlib_20430, replib_20431, replib_162532, replib_234077
      918 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 170 C; CAS no: 111319; Active phase: SE-30; Carrier gas: He; Substrate: Chromaton N Super (75-100 mesh); Data type: Kovats RI; Authors: Voelkel, A., Retention Indices and Thermodynamic Functions of Solution for Model Non-Ionic Surfactants in Standard Stationary Phases Determined by Gas Chromatography, J. Chromatogr., 387, 1987, 95-104., 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: 111319; 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
      904 (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: 111319; 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., 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: 111319; 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
      917 (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: 111319; 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
      930 (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: 111319; 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: 111319; 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
      912.5 (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: 60 C; CAS no: 111319; 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
      916.4 (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: 111319; 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
      920.9 (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: 100 C; CAS no: 111319; 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
      927.3 (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: 120 C; CAS no: 111319; 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
      920.4 (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: 111319; 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
      922 (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: 111319; 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
      925 (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: 111319; 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 nist ri
      929 (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: 111319; 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
      1165 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 111319; 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
      1153.2 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 93 C; CAS no: 111319; Active phase: PEG-20M; Data type: Kovats RI; Authors: Morishita, F.; Murakita, H.; Kojima, T., Prediction of retention indices of thiols and sulfides under different conditions of capillary gas chromatography, Bunseki Kagaku, 34, 1985, 800-802.) NIST Spectra nist ri
      1148 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 111319; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Morishita, F.; Murakita, H.; Takemura, Y.; Kojima, T., Prediction of molecular structures of thiols and sulphides by retention indices, J. Chromatogr., 239, 1982, 483-492.) NIST Spectra nist ri
      1140 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 110 C; CAS no: 111319; 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):

      910 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111319; 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
      920 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111319; 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
      901 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 111319; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Tamura, H.; Nakamoto, H.; Yang, R.-H.; Sugisawa, H., Characteristic aroma compounds in green algae (Ulva pertusa) volatiles, Nippon Shokuhin Kagaku Kogaku Kaishi, 42(11), 1995, 887-891.) NIST Spectra nist ri
      908 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 111319; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Tamura, H.; Nakamoto, H.; Yang, R.-H.; Sugisawa, H., Characteristic aroma compounds in green algae (Ulva pertusa) volatiles, Nippon Shokuhin Kagaku Kogaku Kaishi, 42(11), 1995, 887-891.) NIST Spectra nist ri
      909 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 200 C; CAS no: 111319; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Sugisawa, H.; Nakamura, K.; Tamura, H., The aroma profile of the volatile in marine green algae (Ulva pertusa), Food Reviews International, 6(4), 1990, 573-589., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 111319; Active phase: OV-101; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Sugisawa, H.; Nakamura, K.; Tamura, H., The aroma profile of the volatile in marine green algae (Ulva pertusa), Food Reviews International, 6(4), 1990, 573-589.) NIST Spectra nist ri
      914.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 ft; Column type: Packed; CAS no: 111319; 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
      903 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 111319; Active phase: DC-200; Carrier gas: Argon; Data type: Normal alkane RI; Authors: Leppin, E.; Gollnick, K.; Schomburg, G., Gas chromatographic identification of isomeric mercaptans, Chromatographia, 2, 1969, 535-540.) NIST Spectra nist ri
      1145 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 111319; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 152.3±3.0 °C at 760 mmHg
Vapour Pressure: 4.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.3±3.0 kJ/mol
Flash Point: 20.6±0.0 °C
Index of Refraction: 1.446
Molar Refractivity: 37.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.91
ACD/KOC (pH 5.5): 1582.13
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.76
ACD/KOC (pH 7.4): 1581.01
Polar Surface Area: 39 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 141.6±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) = 3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 153.02 (Adapted Stein & Brown method)
 Melting Pt (deg C): -51.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.83 (Mean VP of Antoine & Grain methods)
 MP (exp database): -81 deg C
 BP (exp database): 151 deg C
 VP (exp database): 4.20E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 177.1
 log Kow used: 3.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 84.805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.08E-002 atm-m3/mole
 Group Method: 1.17E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.365E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.23 (KowWin est)
 Log Kaw used: -0.355 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.585
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7997
 Biowin2 (Non-Linear Model) : 0.9598
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2362 (weeks )
 Biowin4 (Primary Survey Model) : 3.9462 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6079
 Biowin6 (MITI Non-Linear Model): 0.7823
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5687
 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): 560 Pa (4.2 mm Hg)
 Log Koa (Koawin est ): 3.585
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.36E-009 
 Octanol/air (Koa) model: 9.44E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.93E-007 
 Mackay model : 4.29E-007 
 Octanol/air (Koa) model: 7.55E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 47.0160 E-12 cm3/molecule-sec
 Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.730 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.11E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 274.7
 Log Koc: 2.439 

 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 = 1.788 (BCF = 61.43)
 log Kow used: 3.23 (estimated)

 Volatilization from Water:
 Henry LC: 0.0117 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.164 hours
 Half-Life from Model Lake : 103.9 hours (4.328 days)

 Removal In Wastewater Treatment:
 Total removal: 82.67 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 4.76 percent
 Total to Air: 77.87 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.39 5.46 1000 
 Water 39.5 360 1000 
 Soil 56.1 720 1000 
 Sediment 1.02 3.24e+003 0 
 Persistence Time: 158 hr




 

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