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Benzyl Methyl Sulfide C8H10S structure – Flashcards

Flashcard maker : Kaiya Hebert

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Refraction Index:
Appearance:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₈H₁₀S
Average mass	138.230 Da
Density	1.0±0.1 g/cm³
Boiling Point	198.4±9.0 °C at 760 mmHg
Flash Point	73.3±0.0 °C
Molar Refractivity	43.8±0.3 cm³
Polarizability	17.4±0.5 10^-24cm³
Surface Tension	36.4±3.0 dyne/cm
Molar Volume	136.2±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -30 °C Jean-Claude Bradley Open Melting Point Dataset 18872
  
  -30 °C FooDB FDB003371
- Experimental Boiling Point:
  
  197 °C / 4 mm Hg (422.3836 °C / 760 mmHg)
  Food and Agriculture Organization of the United Nations Benzyl methyl sulfide
  
  4 °C / 70 mmHg (68.5763 °C / 760 mmHg)
  FooDB FDB003371
- Experimental Refraction Index:
  
  1.563-1.573 Food and Agriculture Organization of the United Nations Benzyl methyl sulfide
  
  20 FooDB FDB003371
Miscellaneous
- Appearance:
  
  colourless liquid Food and Agriculture Organization of the United Nations Benzyl methyl sulfide

Gas Chromatography

Retention Index (Kovats):

1144 (estimated with error: 46) NIST Spectra mainlib_231858, replib_3572, replib_191685

1176 (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: 766927; 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: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 766927; Active phase: Apiezon M; Substrate: Chromosorb W, AW/DMS; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Gas chromatographic characterization of sulfur-containing compounds. 5. Thiophene, furan, and benzene derivatives, Izv. Akad. Nauk SSSR Ser. Khim., 11, 1978, 2271-2274, In original 2543-2547.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1131 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 766927; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

1155.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 766927; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri

1665 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; CAS no: 766927; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chyau, C.-C.; Mau, J.-L., Release of volatile compounds from microwave heating of garlic juice with 2,4-decadienals, Food Chem., 64, 1999, 531-535.) NIST Spectra nist ri

1675.3 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 1000 ft; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; Start time: 5 min; CAS no: 766927; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Mussinan, C.J.; Walradt, J.P., Volatile constituents of pressure cooked pork liver, J. Agric. Food Chem., 22(5), 1974, 827-831.) NIST Spectra nist ri

1653.4 (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: 766927; 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

1654.4 (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: 766927; 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):

1167 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; CAS no: 766927; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B., Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein, Food Chem., 90, 2005, 861-873.) NIST Spectra nist ri

1176 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C=>rapidly =>40C(8min) =>4C/min => 250C(10min); CAS no: 766927; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oruna-Concha, M.J.; Bakker, J.; Ames, J.M., Comparison of the volatile components of two cultivars of potato cooked by boiling, conventional baking and microwave baking, J. Sci. Food Agric., 82, 2002, 1080-1087.) NIST Spectra nist ri

1184 (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: 35 C; End T: 250 C; End time: 10 min; Start time: 3 min; CAS no: 766927; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oruna-Concha, M.J.; Duckham, S.C.; Ames, J.M., Comparison of volatile compounds isolated from the skin and flesh of four potato cultivars after baking, J. Agric. Food Chem., 49, 2001, 2414-2421.) NIST Spectra nist ri

1185 (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: 35 C; End T: 250 C; End time: 10 min; Start time: 3 min; CAS no: 766927; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Oruna-Concha, M.J.; Duckham, S.C.; Ames, J.M., Comparison of volatile compounds isolated from the skin and flesh of four potato cultivars after baking, J. Agric. Food Chem., 49, 2001, 2414-2421.) NIST Spectra nist ri

1200 (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: 40 C; End T: 280 C; CAS no: 766927; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Aaslyng, M.D.; Elmore, J.S.; Mottram, D.S., Comparison of the aroma characteristics of acid-hydrolyzed and enzyme-hydrolyzed vegetable proteins produced from soy, J. Agric. Food Chem., 46(12), 1998, 5225-5231.) NIST Spectra nist ri

1680 (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: 766927; 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

1664 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min) => 6C/min=> 180C=>10C/min => 240C (10min); CAS no: 766927; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Huynh-Ba, T.; Matthey-Doret, W.; Fay, L.B.; Rhlid, R.B., Generation of thiols by biotransformation of cysteine-aldehyde conjugates with Baker’s yeast, J. Agric. Food Chem., 51, 2003, 3629-3635.) 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:	198.4±9.0 °C at 760 mmHg
Vapour Pressure:	0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization:	41.7±3.0 kJ/mol
Flash Point:	73.3±0.0 °C
Index of Refraction:	1.556
Molar Refractivity:	43.8±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	2.56
ACD/LogD (pH 5.5):	2.97
ACD/BCF (pH 5.5):	106.88
ACD/KOC (pH 5.5):	986.02
ACD/LogD (pH 7.4):	2.97
ACD/BCF (pH 7.4):	106.88
ACD/KOC (pH 7.4):	986.02
Polar Surface Area:	25 Å²
Polarizability:	17.4±0.5 10^-24cm³
Surface Tension:	36.4±3.0 dyne/cm
Molar Volume:	136.2±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) = 2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 208.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): -12.31 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.218 (Mean VP of Antoine & Grain methods)
 MP (exp database): -30 deg C
 BP (exp database): 210 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 486.3
 log Kow used: 2.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 163.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.34E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.153E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.63 (KowWin est)
 Log Kaw used: -2.586 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.216
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8098
 Biowin2 (Non-Linear Model) : 0.9451
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9157 (weeks )
 Biowin4 (Primary Survey Model) : 3.6532 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2867
 Biowin6 (MITI Non-Linear Model): 0.2750
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4902
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.7627
 BioHC Half-Life (days) : 5.7897

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 26.8 Pa (0.201 mm Hg)
 Log Koa (Koawin est ): 5.216
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.12E-007 
 Octanol/air (Koa) model: 4.04E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.04E-006 
 Mackay model : 8.96E-006 
 Octanol/air (Koa) model: 3.23E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.8911 E-12 cm3/molecule-sec
 Half-Life = 0.718 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.619 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 6.5E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 955
 Log Koc: 2.980 

 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 = 1.323 (BCF = 21.02)
 log Kow used: 2.63 (estimated)

 Volatilization from Water:
 Henry LC: 6.34E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 12.06 hours
 Half-Life from Model Lake : 230.1 hours (9.588 days)

 Removal In Wastewater Treatment:
 Total removal: 6.64 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.35 percent
 Total to Air: 3.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.92 17.2 1000 
 Water 24.5 360 1000 
 Soil 73.3 720 1000 
 Sediment 0.212 3.24e+003 0 
 Persistence Time: 419 hr

Click to predict properties on the Chemicalize site

Benzyl Methyl Sulfide C8H10S structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Refraction Index:

Appearance:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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