ChemSpider 2D Image | 1,5-Pentanedithiol | C5H12S2

1,5-Pentanedithiol

  • Molecular FormulaC5H12S2
  • Average mass136.279 Da
  • Monoisotopic mass136.038040 Da
  • ChemSpider ID63421

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,5-Dimercaptopentane
1,5-Pentandithiol [German] [ACD/IUPAC Name]
1,5-Pentanedithiol [ACD/Index Name] [ACD/IUPAC Name]
1,5-Pentanedithiol [French] [ACD/Index Name] [ACD/IUPAC Name]
213-194-9 [EINECS]
928-98-3 [RN]
Pentane-1,5-dithiol
"PENTANE-1,5-DITHIOL"
(E)-Hex-3-en-1-ol
[928-98-3]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

R8RC3Q7T1W [DBID]
242551_ALDRICH [DBID]
76920_FLUKA [DBID]
NSC51699 [DBID]
UNII:R8RC3Q7T1W [DBID]
UNII-R8RC3Q7T1W [DBID]
W507970_ALDRICH [DBID]
ZINC03861696 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a very unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/22 Alfa Aesar B25665
      9 Alfa Aesar B25665
      9/1/1936 12:00:00 AM Alfa Aesar B25665
      9-36 Alfa Aesar B25665
      H302-H332 Alfa Aesar B25665
      Irritant/Stench SynQuest 5161-1-03
      P280f-P403 Alfa Aesar B25665
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Sep-36 Alfa Aesar B25665
      Warning Alfa Aesar B25665
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B25665
  • Gas Chromatography
    • Retention Index (Kovats):

      1125 (estimated with error: 46) NIST Spectra mainlib_239145, replib_73787
      1147 (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: 928983; Active phase: OV-101; Carrier gas: Ar; Substrate: Gas-Chrom Q; Data type: Kovats RI; Authors: Zygmunt, B.; Wardencki, W.; Staszewski, R., Gas chromatographic identification of thiols in the naphta cut from Libyan crude oil, J. Chromatogr., 265, 1983, 136-138.) NIST Spectra nist ri
      1152 (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: 928983; Active phase: OV-101; Carrier gas: Ar; Substrate: Gas-Chrom Q; Data type: Kovats RI; Authors: Zygmunt, B.; Wardencki, W.; Staszewski, R., Gas chromatographic identification of thiols in the naphta cut from Libyan crude oil, J. Chromatogr., 265, 1983, 136-138.) NIST Spectra nist ri
      1167 (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: 928983; 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: 928983; 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
      1672 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 928983; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 229.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 95.0±0.0 °C
Index of Refraction: 1.501
Molar Refractivity: 41.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.36
ACD/KOC (pH 5.5): 352.09
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.31
ACD/KOC (pH 7.4): 351.46
Polar Surface Area: 78 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 139.2±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.29  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  442.5
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-004  atm-m3/mole
   Group Method:   5.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -1.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8980  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5538
   Biowin6 (MITI Non-Linear Model):   0.6768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9660
 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):  35.5 Pa (0.266 mm Hg)
  Log Koa (Koawin est  ): 4.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-008 
       Octanol/air (Koa) model:  9.98E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.06E-006 
       Mackay model           :  6.77E-006 
       Octanol/air (Koa) model:  7.98E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.1607 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.91E-006 (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 = 1.367 (BCF = 23.28)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.12  hours
    Half-Life from Model Lake :        241  hours   (10.04 days)

 Removal In Wastewater Treatment:
    Total removal:               6.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.55  percent
    Total to Air:                2.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.39            2.94         1000       
   Water     24.6            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.232           3.24e+003    0          
     Persistence Time: 417 hr




                    

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