pentanethiol C5H12S structure

C5H12S structure
Molecular Formula C5H12S
Average mass 104.214 Da
Density 0.8±0.1 g/cm3
Boiling Point 126.3±3.0 °C at 760 mmHg
Flash Point 18.3±0.0 °C
Molar Refractivity 33.1±0.3 cm3
Polarizability 13.1±0.5 10-24cm3
Surface Tension 26.2±3.0 dyne/cm
Molar Volume 125.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid; Meaty aroma Food and Agriculture Organization of the United Nations Pentane-1-thiol
      Water-white to yellowish liquid with a strong, garlic-like odor. NIOSH SA3150000
    • Safety:

      11-20/22-36/37/38 Alfa Aesar L04330
      16-26-36/37 Alfa Aesar L04330
      3 Alfa Aesar L04330
      Danger Alfa Aesar L04330
      DANGER: FLAMMABLE, harmful if swallowed or inhaled. Alfa Aesar L04330
      FLAMMABLE / HARMFUL Alfa Aesar L04330
      H225-H302-H332-H315-H319-H335 Alfa Aesar L04330
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L04330
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH SA3150000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH SA3150000
    • Symptoms:

      Irritation eyes, skin, nose, throat, respiratory system; headache, nausea, dizziness; vomiting, diarrhea; dermatitis, skin sensitization NIOSH SA3150000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH SA3150000
    • Incompatibility:

      Oxidizers, reducing agents, alkali metals, calcium hypochlorite, concentrated nitric acid NIOSH SA3150000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH SA3150000
    • Exposure Limits:

      NIOSH REL : C 0.5 ppm (2.1 mg/m 3 ) [15-minute] OSHA PEL : none NIOSH SA3150000
  • Gas Chromatography
    • Retention Index (Kovats):

      822 (estimated with error: 46) NIST Spectra mainlib_1288, replib_288458, replib_20014, replib_234078
      828 (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: 110667; 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: 110667; 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
      814 (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: 110667; 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
      817 (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: 110667; 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
      821.7 (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: 100 C; CAS no: 110667; 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
      828.8 (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: 120 C; CAS no: 110667; 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
      818.9 (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: 110667; 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
      821.1 (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: 110667; 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
      824 (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: 110667; 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
      827 (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: 110667; 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
      1063 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 110667; 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
      1052.9 (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: 110667; 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
      1047.9 (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: 110667; 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
      1039 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 110 C; CAS no: 110667; 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):

      819 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 33C (16.5min) =>2C/min => 160C => 20C/min => 200C (9min); CAS no: 110667; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Gijs, L.; Piraprez, G.; Perpete, P.; Spinnler, E.; Collin, S., Retention of sulfur flavours by food matrix and determination of sensorial data independent of the medium composition, Food Chem., 69, 2000, 319-330.) NIST Spectra nist ri
      822 (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: 110667; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110667; 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
      811.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 ft; Column type: Packed; CAS no: 110667; 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
      803 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 110667; 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
      825.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 110667; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri
    • Retention Index (Linear):

      816 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 5 min; CAS no: 110667; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ames, J.M.; Guy, R.C.E.; Kipping, G.J., Effect of pH and temperature on the formation of volatile compounds in cysteine/reducing sugar/starch mixtures during extrusion cooking, J. Agric. Food Chem., 49, 2001, 1885-1894.) NIST Spectra nist ri
      826 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: oC(5min) =>60C/min => 60C (5min) =>4C/min =>250C; CAS no: 110667; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Parker, J.K.; Hassell, G.M.E.; Mottram, D.S.; Guy, R.C.E., Sensory and instrumental analyses of volatiles generated during the extrusion cooking of oat flours, J. Agric. Food Chem., 48, 2000, 3497-3506.) 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: 126.3±3.0 °C at 760 mmHg
Vapour Pressure: 14.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±3.0 kJ/mol
Flash Point: 18.3±0.0 °C
Index of Refraction: 1.442
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.11
ACD/KOC (pH 5.5): 1084.69
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.02
ACD/KOC (pH 7.4): 1083.85
Polar Surface Area: 39 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 125.1±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) = 2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 130.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): -63.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 11.7 (Mean VP of Antoine & Grain methods)
 MP (exp database): -75.7 deg C
 BP (exp database): 126.6 deg C
 VP (exp database): 1.38E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 518.5
 log Kow used: 2.74 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 156 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 257.39 mg/L
 Wat Sol (Exper. database match) = 156.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.12E-003 atm-m3/mole
 Group Method: 8.29E-003 atm-m3/mole
 Exper Database: 1.21E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.094E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.74 (KowWin est)
 Log Kaw used: -0.306 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 3.046
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8064
 Biowin2 (Non-Linear Model) : 0.9668
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2672 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9665 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6002
 Biowin6 (MITI Non-Linear Model): 0.7781
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5427
 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): 1.84E+003 Pa (13.8 mm Hg)
 Log Koa (Koawin est ): 3.046
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.63E-009 
 Octanol/air (Koa) model: 2.73E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.89E-008 
 Mackay model : 1.3E-007 
 Octanol/air (Koa) model: 2.18E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.6030 E-12 cm3/molecule-sec
 Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.815 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.47E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 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 = 1.410 (BCF = 25.72)
 log Kow used: 2.74 (estimated)

 Volatilization from Water:
 Henry LC: 0.0121 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.091 hours
 Half-Life from Model Lake : 97.5 hours (4.062 days)

 Removal In Wastewater Treatment:
 Total removal: 82.76 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 1.94 percent
 Total to Air: 80.78 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.25 5.63 1000 
 Water 56.1 208 1000 
 Soil 37.1 416 1000 
 Sediment 0.471 1.87e+003 0 
 Persistence Time: 87.9 hr




 

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