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Home Page Flashcards Cyclopentanethiol C5H10S structure - Flashcards

Cyclopentanethiol C5H10S structure – Flashcards

Flashcard maker : Sara Edwards

C5H10S structure
Molecular Formula C5H10S
Average mass 102.198 Da
Density 1.0±0.1 g/cm3
Boiling Point 131.6±9.0 °C at 760 mmHg
Flash Point 25.0±0.0 °C
Molar Refractivity 31.0±0.4 cm3
Polarizability 12.3±0.5 10-24cm3
Surface Tension 30.5±5.0 dyne/cm
Molar Volume 107.0±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      131-132 °C Alfa Aesar
      131 °C Food and Agriculture Organization of the United Nations Cyclopentanethiol
      129-131 °C Matrix Scientific
      131-132 °C Alfa Aesar L03577
      129-131 °C Matrix Scientific 037579
      129-131 °C / 745 mm (129.7648-131.7683 °C / 760 mmHg)
      Oakwood 075248
      129-131 °C / 745 mm (129.7648-131.7683 °C / 760 mmHg)
      LabNetwork LN00142025
      745 °C / 129 mmHg (902.4255 °C / 760 mmHg)
      FooDB FDB019419

    • Experimental Flash Point:

      25 °C Alfa Aesar
      25 °C Alfa Aesar
      25 °F (-3.8889 °C)
      Alfa Aesar L03577
      25 °C Oakwood 075248
      25 °C LabNetwork LN00142025

    • Experimental Gravity:

      0.957 g/mL Alfa Aesar L03577
      0.955 g/mL Matrix Scientific 037579
      0.955 g/mL Oakwood 075248
      0.955 g/mL Fluorochem
      0.955 g/l Fluorochem 075248

    • Experimental Refraction Index:

      1.4902 Alfa Aesar L03577
      1.488 Food and Agriculture Organization of the United Nations Cyclopentanethiol
      20 FooDB FDB019419
  • Miscellaneous

    • Appearance:

      colourless liquid Food and Agriculture Organization of the United Nations Cyclopentanethiol

    • Safety:

      10 Alfa Aesar L03577
      16-23 Alfa Aesar L03577
      3 Alfa Aesar L03577
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L03577
      H226 Alfa Aesar L03577
      IRRITANT Matrix Scientific 037579
      P261 Alfa Aesar L03577
      Warning Alfa Aesar L03577
  • Gas Chromatography

    • Retention Index (Kovats):

      865 (estimated with error: 46) NIST Spectra mainlib_231224, replib_19977, replib_1218

    • Retention Index (Normal Alkane):

      829 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 1679078; 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
      1133 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 200 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 225 C; End time: 5 min; CAS no: 1679078; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Katz, I., Isolation and identification of some sulfur chemicals present in two model systems approximating cooked meat, J. Agric. Food Chem., 21(1), 1973, 43-45.) NIST Spectra nist ri
      1139.1 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 200 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 225 C; End time: 5 min; CAS no: 1679078; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Katz, I., Isolation and identification of some sulfur chemicals present in two model systems approximating cooked meat, J. Agric. Food Chem., 21(1), 1973, 43-45.) NIST Spectra nist ri

    • Retention Index (Linear):

      1107 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(8min) =>4C/min =>60C =>6C/min =>160C=>20C/min =>200C(1min); CAS no: 1679078; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri
      1111 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min) =>10C/min =>120C =>15C/min =>200C (1min); CAS no: 1679078; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchi, F.; Careri, M.; Mangia, A.; Musci, M., Retention indices in the analysis of food aroma volatile compounds in temperature-programmed gas chromatography: Database creation and evaluation of precision and robustness, J. Sep. Sci., 39, 2007, 563-572.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 131.6±9.0 °C at 760 mmHg
Vapour Pressure: 11.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 25.0±0.0 °C
Index of Refraction: 1.491
Molar Refractivity: 31.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.38
ACD/KOC (pH 5.5): 419.47
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.37
ACD/KOC (pH 7.4): 419.33
Polar Surface Area: 39 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 30.5±5.0 dyne/cm
Molar Volume: 107.0±5.0 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) = 2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 138.64 (Adapted Stein & Brown method)
 Melting Pt (deg C): -56.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.1 (Mean VP of Antoine & Grain methods)
 BP (exp database): 132.1 deg C
 VP (exp database): 1.14E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 758.1
 log Kow used: 2.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1046.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.58E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.614E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.55 (KowWin est)
 Log Kaw used: -0.835 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.385
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6989
 Biowin2 (Non-Linear Model) : 0.8260
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9733 (weeks )
 Biowin4 (Primary Survey Model) : 3.7003 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4995
 Biowin6 (MITI Non-Linear Model): 0.5968
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3955
 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): 1.52E+003 Pa (11.4 mm Hg)
 Log Koa (Koawin est ): 3.385
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.97E-009 
 Octanol/air (Koa) model: 5.96E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.13E-008 
 Mackay model : 1.58E-007 
 Octanol/air (Koa) model: 4.77E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 50.7691 E-12 cm3/molecule-sec
 Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.528 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.15E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 145.3
 Log Koc: 2.162 

 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 = 1.267 (BCF = 18.5)
 log Kow used: 2.55 (estimated)

 Volatilization from Water:
 Henry LC: 0.00358 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.197 hours
 Half-Life from Model Lake : 97.82 hours (4.076 days)

 Removal In Wastewater Treatment:
 Total removal: 59.49 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.93 percent
 Total to Air: 57.51 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.67 5.06 1000 
 Water 46.4 360 1000 
 Soil 49.6 720 1000 
 Sediment 0.35 3.24e+003 0 
 Persistence Time: 138 hr

Click to predict properties on the Chemicalize site

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