Home Page Flashcards Thioanisole C7H8S structure - Flashcards

Thioanisole C7H8S structure – Flashcards

Flashcard maker : Darren Farr

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Gravity:
Experimental Refraction Index:
Appearance:
Stability:
Toxicity:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₇H₈S
Average mass	124.203 Da
Density	1.0±0.1 g/cm³
Boiling Point	193.0±0.0 °C at 760 mmHg
Flash Point	57.2±0.0 °C
Molar Refractivity	39.4±0.4 cm³
Polarizability	15.6±0.5 10^-24cm³
Surface Tension	36.8±5.0 dyne/cm
Molar Volume	120.2±5.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

-15 °C Alfa Aesar

-15 °C Oxford University Chemical Safety Data (No longer updated) More details

-15 °C Jean-Claude Bradley Open Melting Point Dataset 15918

-15 °C Alfa Aesar A14846

-15 °C SynQuest 77864, 5666-1-02

-15 °C Oakwood 002945

-15 °C LabNetwork LN00221864

-15 °C FooDB FDB012855

Experimental Boiling Point:

188-189 °C Alfa Aesar

188-193 °C Food and Agriculture Organization of the United Nations Methyl phenyl sulfide

194-196 °C Oxford University Chemical Safety Data (No longer updated) More details

188-189 °C Alfa Aesar A14846

188 °C SynQuest 77864, 5666-1-02

188 °C Oakwood 002945

251.5 °C Biosynth J-620006

188 °C LabNetwork LN00221864

6 °C / 58 mmHg (76.0223 °C / 760 mmHg)
FooDB FDB012855

Experimental Flash Point:

57 °C Alfa Aesar

72 °C Oxford University Chemical Safety Data (No longer updated) More details

57 °C Alfa Aesar

57 °F (13.8889 °C)
Alfa Aesar A14846

57 °C SynQuest 77864, 5666-1-02

57 °C Oakwood 002945

57 °C LabNetwork LN00221864

Experimental Gravity:

20 g/mL Merck Millipore 3548

20 g/l Merck Millipore 3548, 820825

1.058 g/mL Alfa Aesar A14846

1.057 g/mL SynQuest 5666-1-02

1.058 g/mL Oakwood 002945

1.058 g/mL Fluorochem

110.2 g/mL Biosynth J-620006

1.058 g/l Fluorochem 002945

Experimental Refraction Index:

1.5865 Alfa Aesar A14846

1.532-1.551 Food and Agriculture Organization of the United Nations Methyl phenyl sulfide

1.587 SynQuest 77864, 5666-1-02

20 FooDB FDB012855

Miscellaneous

Appearance:

colourless or slightly yellow liquid with unpleasant odour Food and Agriculture Organization of the United Nations Methyl phenyl sulfide

liquid with an extremely unpleasant odour Oxford University Chemical Safety Data (No longer updated) More details

Stability:

Stable. Combustible. Incompatible with strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
Toxicity:

ORL-RAT LD50 891 mg kg-1, IVN-MUS LD50 56 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

22-36/37/38 Alfa Aesar A14846

26-36/37 Alfa Aesar A14846

3 Alfa Aesar A14846

DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A14846

DANGER: FLAMMABLE, POISON, severe irritant Alfa Aesar A14846

Flammable/Harmful/Irritant/Stench SynQuest 5666-1-02, 77864

Good ventilation, gloves, safety glasses. Do not workwith this material in the open lab! Oxford University Chemical Safety Data (No longer updated) More details

H226-H302-H315-H319-H335 Alfa Aesar A14846

P261-P280f-P405-P403+P233-P403+P235 Alfa Aesar A14846

Warning Alfa Aesar A14846

Gas Chromatography

Retention Index (Kovats):

1044 (estimated with error: 46) NIST Spectra mainlib_227860, replib_154370, replib_2385

1061 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 100 C; CAS no: 100685; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Kovats RI; Authors: West, S.D.; Hall, R.C., Substituent contributions to the Kovats retention indices of benzene derivatives, J. Chromatogr. Sci., 13, 1975, 5-11.) NIST Spectra nist ri

1106 (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: 100685; 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: 100685; 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):

1071.1 (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: 100685; 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

Retention Index (Linear):

1574 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 100685; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) 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:	193.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization:	41.2±3.0 kJ/mol
Flash Point:	57.2±0.0 °C
Index of Refraction:	1.569
Molar Refractivity:	39.4±0.4 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	2.70
ACD/LogD (pH 5.5):	2.80
ACD/BCF (pH 5.5):	79.06
ACD/KOC (pH 5.5):	794.66
ACD/LogD (pH 7.4):	2.80
ACD/BCF (pH 7.4):	79.06
ACD/KOC (pH 7.4):	794.66
Polar Surface Area:	25 Å²
Polarizability:	15.6±0.5 10^-24cm³
Surface Tension:	36.8±5.0 dyne/cm
Molar Volume:	120.2±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) = 2.59
 Log Kow (Exper. database match) = 2.74
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 188.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): -23.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.511 (Mean VP of Antoine & Grain methods)
 BP (exp database): 193 deg C
 VP (exp database): 4.85E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 442.6
 log Kow used: 2.74 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 506 mg/L (25 deg C)
 Exper. Ref: SUZUKI,T ET AL (1991)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 239.26 mg/L
 Wat Sol (Exper. database match) = 506.00
 Exper. Ref: SUZUKI,T ET AL (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.57E-004 atm-m3/mole
 Group Method: 2.56E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.887E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.74 (exp database)
 Log Kaw used: -2.193 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.933
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8165
 Biowin2 (Non-Linear Model) : 0.9545
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9467 (weeks )
 Biowin4 (Primary Survey Model) : 3.6734 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3841
 Biowin6 (MITI Non-Linear Model): 0.3918
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4975
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5852
 BioHC Half-Life (days) : 3.8481

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 64.7 Pa (0.485 mm Hg)
 Log Koa (Koawin est ): 4.933
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.64E-008 
 Octanol/air (Koa) model: 2.1E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.68E-006 
 Mackay model : 3.71E-006 
 Octanol/air (Koa) model: 1.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.6315 E-12 cm3/molecule-sec
 Half-Life = 0.785 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.416 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.69E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 517.8
 Log Koc: 2.714 

 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 = 1.410 (BCF = 25.69)
 log Kow used: 2.74 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000256 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.686 hours
 Half-Life from Model Lake : 133.7 hours (5.569 days)

 Removal In Wastewater Treatment:
 Total removal: 14.25 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.63 percent
 Total to Air: 10.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.81 18.8 1000 
 Water 22.2 360 1000 
 Soil 74.7 720 1000 
 Sediment 0.232 3.24e+003 0 
 Persistence Time: 373 hr

Click to predict properties on the Chemicalize site

1-Click Docking
1-Click Scaffold Hop

Thioanisole C7H8S structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Stability:

Toxicity:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards