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Ethyl(trimethyl)silane C5H14Si structure – Flashcards

Flashcard maker : Lewis Gardner

Contents

Experimental Boiling Point:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₅H₁₄Si
Average mass	102.250 Da
Density	0.7±0.1 g/cm³
Boiling Point	58.7±3.0 °C at 760 mmHg
Flash Point	-26.2±10.6 °C
Molar Refractivity	33.9±0.3 cm³
Polarizability	13.5±0.5 10^-24cm³
Surface Tension	15.3±3.0 dyne/cm
Molar Volume	146.8±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  63-64 °C Fluorochem
  [S18605]

Gas Chromatography

Retention Index (Kovats):

428 (estimated with error: 89) NIST Spectra mainlib_61670

550 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 3439381; Active phase: Apiezon L; Data type: Kovats RI; Authors: Peetre, I.-B.; Smith, B.E.F., Gas chromatographic investigation of organometallic compounds and their carbon analogues. IV. determination, calculation and correlation of Kovats retention indices for tetraalkylsilanes, J. Chromatogr., 90, 1974, 41-55.) NIST Spectra nist ri

Retention Index (Normal Alkane):

571 (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: 3439381; 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.) NIST Spectra nist ri

573 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 3439381; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions’ Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106.) NIST Spectra nist ri

555.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 3439381; Active phase: E-301; Substrate: Silocel C.22 (60-65 mesh); Data type: Normal alkane RI; Authors: Pollard, F.H.; Nickless, G.; Uden, P.C., Chromatographic studies on group IVB elements. Part I. Redistribution reactions of the tetraalkyls, J. Chromatogr., 19, 1965, 28-56.) NIST Spectra nist ri

550 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 3439381; Active phase: Apieson M; Substrate: Chromosorb G AW DMCS (80-100 mesh); Data type: Normal alkane RI; Authors: Ellren, O.; Peetre, I.B.; Smith, B.E.F., Gas chromatographic investigation of organometallic compounds and their carbon analogues. V. Use of refractive index in conjunction with Kovats retention index for the identification of organosilicon compounds, J. Chromatogr., 93, 1974, 383-392.) NIST Spectra nist ri

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

Density:	0.7±0.1 g/cm³
Boiling Point:	58.7±3.0 °C at 760 mmHg
Vapour Pressure:	219.9±0.1 mmHg at 25°C
Enthalpy of Vaporization:	28.9±3.0 kJ/mol
Flash Point:	-26.2±10.6 °C
Index of Refraction:	1.379
Molar Refractivity:	33.9±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	3.37
ACD/LogD (pH 5.5):	3.54
ACD/BCF (pH 5.5):	290.65
ACD/KOC (pH 5.5):	2017.82
ACD/LogD (pH 7.4):	3.54
ACD/BCF (pH 7.4):	290.65
ACD/KOC (pH 7.4):	2017.82
Polar Surface Area:	0 Å²
Polarizability:	13.5±0.5 10^-24cm³
Surface Tension:	15.3±3.0 dyne/cm
Molar Volume:	146.8±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) = 3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 45.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): -103.17 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 350 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 209
 log Kow used: 3.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11.267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.94E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.253E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.21 (KowWin est)
 Log Kaw used: 1.080 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.130
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6989
 Biowin2 (Non-Linear Model) : 0.8259
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9732 (weeks )
 Biowin4 (Primary Survey Model) : 3.7002 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4590
 Biowin6 (MITI Non-Linear Model): 0.5202
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5438
 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): 4.64E+004 Pa (348 mm Hg)
 Log Koa (Koawin est ): 2.130
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.47E-011 
 Octanol/air (Koa) model: 3.31E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.34E-009 
 Mackay model : 5.17E-009 
 Octanol/air (Koa) model: 2.65E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.6435 E-12 cm3/molecule-sec
 Half-Life = 6.508 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 78.098 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.75E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 96.63
 Log Koc: 1.985 

 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 = 1.771 (BCF = 59.08)
 log Kow used: 3.21 (estimated)

 Volatilization from Water:
 Henry LC: 0.294 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.034 hours
 Half-Life from Model Lake : 96.07 hours (4.003 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.15 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 3.88 percent
 Total to Air: 95.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 45.3 156 1000 
 Water 49.3 360 1000 
 Soil 4.12 720 1000 
 Sediment 1.23 3.24e+003 0 
 Persistence Time: 125 hr

Click to predict properties on the Chemicalize site

Ethyl(trimethyl)silane C5H14Si structure – Flashcards

Experimental Boiling Point:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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