ChemSpider 2D Image | Chlorotrimethylsilane | C3H9ClSi

Chlorotrimethylsilane

  • Molecular FormulaC3H9ClSi
  • Average mass108.642 Da
  • Monoisotopic mass108.016205 Da
  • ChemSpider ID6157

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

(CH3)3SiCl [Formula]
20395-57-7 [RN]
243-785-7 [EINECS]
Chlor(trimethyl)silan [German] [ACD/IUPAC Name]
Chloro(trimethyl)silane [ACD/IUPAC Name]
Chloro(triméthyl)silane [French] [ACD/IUPAC Name]
Chlorotrimethyl silane
Chlorotrimethylsilane [Wiki]
Me3SiCl [Formula]
Silane, chlorotrimethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

384410_ALDRICH [DBID]
385433_ALDRICH [DBID]
386529_ALDRICH [DBID]
85120_FLUKA [DBID]
92361_FLUKA [DBID]
95541_FLUKA [DBID]
BRN 1209232 [DBID]
C72854_ALDRICH [DBID]
CCRIS 790 [DBID]
HSDB 1009 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable - note low flash point. Reacts violently with water. Incompatible with water, moisture, strong oxidizing agents,strong acids, strong bases, aldehydes, alcohols, amines, ester s, ketones. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-14-21-34 Alfa Aesar A13651
      3 Alfa Aesar A13651
      8-16-26-30-36/37/39-45-60 Alfa Aesar A13651
      Danger Alfa Aesar A13651
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A13651
      H225-H314-H312-EUH014 Alfa Aesar A13651
      Highly Flammable/Corrosive/Harmful/Irritant/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 5181-5-01, 56328
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A13651
      R11,R14,R15,R21, R23,R34R36/37/38 SynQuest 5181-5-01, 56328
      R11,R14,R22/21/22,R35,R37 SynQuest 5181-5-01
      S16,S23,S24/25,S26,S30,S36/37/39,S45 SynQuest 5181-5-01, 56328
      S7/9,S16,S23,S24/25,S26,S30,S36/37/39,S45 SynQuest 5181-5-01
      Safety glasses, gloves, good ventilation. Remove sources ofignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      406 (estimated with error: 89) NIST Spectra mainlib_133318, replib_1444, replib_45219, replib_233897
      552 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 70 C; CAS no: 75774; Active phase: SE-30; Carrier gas: Ar; Data type: Kovats RI; Authors: Kirichenko, E.A.; Markov, B.A.; Kochetov, V.A.; Kuznetsova, T.I., Chromatographic retention indices of alkylchlorosilanes, Zh. Anal. Khim., 30(6), 1975, 1038-1040, In original 1232-1235.) NIST Spectra nist ri
      555 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 100 C; CAS no: 75774; Active phase: SE-30; Carrier gas: Ar; Data type: Kovats RI; Authors: Kirichenko, E.A.; Markov, B.A.; Kochetov, V.A.; Kuznetsova, T.I., Chromatographic retention indices of alkylchlorosilanes, Zh. Anal. Khim., 30(6), 1975, 1038-1040, In original 1232-1235.) NIST Spectra nist ri
      552.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 50 C; CAS no: 75774; Active phase: Polymethylsiloxane, (PMS-20000); Carrier gas: He; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Ainshtein, A.A.; Shulyatieva, T.I., Retention indices of alkyl- and arylchlorosilanes, Zh. Anal. Khim., 27, 1972, 816-821.) NIST Spectra nist ri
      553 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 40 C; CAS no: 75774; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Garzo, G.; Fekete, J.; Blazso, M., Determination of the gas chromatographic retention indices of various organometallic compounds, Acta Chim. Acad. Sci. Hung., 51(4), 1967, 359-369.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      560 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 75774; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75774; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds, Zh. Anal. Khim., 56(9), 2001, 915-924, In original 915-924., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75774; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Hydroxy Compounds for GC Analysis, Marcel Dekker, Inc., New York - Basel, 2001, 237.) NIST Spectra nist ri
      550.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 75774; Active phase: Lucopren G (silicone elastomer); Carrier gas: N2; Substrate: Celite 545 (0.12-0.15 mm); Data type: Normal alkane RI; Authors: Wurst, M.; Churacek, J., Analyse von organosiliciumverbindungen. VI. Retentionsindices der organosiliciumverbindungen bie der gaschromatographie, Collect. Czech. Chem. Commun., 36, 1971, 3497-3506.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 58.7±9.0 °C at 760 mmHg
Vapour Pressure: 219.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.9±3.0 kJ/mol
Flash Point: -27.8±0.0 °C
Index of Refraction: 1.388
Molar Refractivity: 29.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 206.42
ACD/KOC (pH 5.5): 1579.47
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 206.42
ACD/KOC (pH 7.4): 1579.47
Polar Surface Area: 0 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 15.7±3.0 dyne/cm
Molar Volume: 125.2±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  32.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -103.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  197  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -40 deg C
    BP  (exp database):  60 deg C
    VP  (exp database):  2.34E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  835.4
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.587 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.39E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.371E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  0.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6958
   Biowin2 (Non-Linear Model)     :   0.8124
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9591  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3902
   Biowin6 (MITI Non-Linear Model):   0.3653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  3.12E+004 Pa (234 mm Hg)
  Log Koa (Koawin est  ): 2.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-011 
       Octanol/air (Koa) model:  2.84E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.47E-009 
       Mackay model           :  7.69E-009 
       Octanol/air (Koa) model:  2.27E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4488 E-12 cm3/molecule-sec
      Half-Life =    23.832 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.58E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 1.211 (BCF = 16.25)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.0639 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.073  hours
    Half-Life from Model Lake :       99.1  hours   (4.129 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.13  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.03  percent
    Total to Air:               95.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       52.1            572          1000       
   Water     44.2            360          1000       
   Soil      3.44            720          1000       
   Sediment  0.298           3.24e+003    0          
     Persistence Time: 140 hr




                    

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