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benzylthiol C7H8S structure – Flashcards

Flashcard maker : Ben Russell

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	195.3±9.0 °C at 760 mmHg
Flash Point	70.0±0.0 °C
Molar Refractivity	39.1±0.3 cm³
Polarizability	15.5±0.5 10^-24cm³
Surface Tension	37.3±3.0 dyne/cm
Molar Volume	119.8±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

-30 °C Alfa Aesar

-29 °C Jean-Claude Bradley Open Melting Point Dataset 27851, 27852

-29.2 °C Jean-Claude Bradley Open Melting Point Dataset 27851, 27852

-30 °C Jean-Claude Bradley Open Melting Point Dataset 26533, 6489

-30 °C Alfa Aesar B20081

-30 °C SynQuest 5661-1-01

-29 °C LabNetwork LN00164270

-30 °C FooDB FDB000803

Experimental Boiling Point:

194-195 °C Food and Agriculture Organization of the United Nations Phenylmethanethiol

195 °C Oxford University Chemical Safety Data (No longer updated) More details

194-195 °C Alfa Aesar

194-195 °C Alfa Aesar B20081

194-195 °C SynQuest 5661-1-01

194-195 °C LabNetwork LN00164270

194-195 °C FooDB FDB000803

Experimental Flash Point:

70 °C Alfa Aesar

70 °C Oxford University Chemical Safety Data (No longer updated) More details

70 °C Alfa Aesar

70 °F (21.1111 °C)
Alfa Aesar B20081

70 °C SynQuest 5661-1-01

158 °C LabNetwork LN00164270

Experimental Gravity:

20 g/mL Merck Millipore 1341

20 g/l Merck Millipore 1341, 802226

1.053 g/mL Alfa Aesar B20081

1.058 g/mL SynQuest 5661-1-01
Experimental Refraction Index:

1.576 Alfa Aesar B20081

1.573-1.578 Food and Agriculture Organization of the United Nations Phenylmethanethiol

1.5751 SynQuest 5661-1-01

20 FooDB FDB000803

Miscellaneous

Appearance:

colourless liquid with a leek or garlic-like odour Oxford University Chemical Safety Data (No longer updated) More details

colourless or pale-straw-colored mobile liquid with repulsive garlic-like odour Food and Agriculture Organization of the United Nations Phenylmethanethiol

Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

ORL-RAT LD50 493 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

22-23-50/53 Alfa Aesar B20081

22-36/37/38 Alfa Aesar 44466

23-36-45-60-61 Alfa Aesar B20081

26-36/37-60 Alfa Aesar 44466

6.1 Alfa Aesar B20081

Danger Alfa Aesar B20081

DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B20081

H302-H315-H319-H335 Alfa Aesar 44466

H330-H400-H410-H302 Alfa Aesar B20081

P260-P280f-P273-P304+P340-P310-P501a Alfa Aesar B20081

P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar 44466

Safety glasses. Adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details

Toxic SynQuest 5661-1-01

Very Toxic/Harmful/Stench/Air Sensitive/Store under Argon SynQuest 5661-1-01

Warning Alfa Aesar 44466

Gas Chromatography

Retention Index (Kovats):

1097 (estimated with error: 46) NIST Spectra mainlib_233945, replib_34691, replib_62108, replib_249923

1104 (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: 100538; 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: 100538; 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):

1067 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100538; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

1080 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 100538; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Khan, I.A.; Kobaisy, M.; Schrader, K.K.; Dayan, F.E.; Osbrink, W., Composition of the essential oil of Lepidium meyenii (Walp.), Phytochemistry, 61, 2002, 149-155.) NIST Spectra nist ri

1631 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 100538; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

Retention Index (Linear):

1615 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) => 40C/min => 60(2min)C =>5C/min =>240C; CAS no: 100538; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Majcher, M.A.; Jelen, H.H., Identification of potent odorants formed during the preparation of extruded potato snacks, J. Agric. Food Chem., 53, 2005, 6432-6437., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C(2min) =>5C/min =>240C; CAS no: 100538; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Majcher, M.A.; Jelen, H.H., Effect of Cysteine and Cystine Addition on Sensory Profile and Potent Odorants of Extruded Potato Snacks, J. Agric. Food Chem., 55, 2007, 5754-5760.) NIST Spectra nist ri

1626 (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: 100538; 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:	195.3±9.0 °C at 760 mmHg
Vapour Pressure:	0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization:	41.4±3.0 kJ/mol
Flash Point:	70.0±0.0 °C
Index of Refraction:	1.566
Molar Refractivity:	39.1±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	2.74
ACD/LogD (pH 5.5):	2.57
ACD/BCF (pH 5.5):	53.01
ACD/KOC (pH 5.5):	596.89
ACD/LogD (pH 7.4):	2.57
ACD/BCF (pH 7.4):	52.74
ACD/KOC (pH 7.4):	593.83
Polar Surface Area:	39 Å²
Polarizability:	15.5±0.5 10^-24cm³
Surface Tension:	37.3±3.0 dyne/cm
Molar Volume:	119.8±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) = 2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 200.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): -19.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.474 (Mean VP of Antoine & Grain methods)
 MP (exp database): -30 deg C
 BP (exp database): 194.5 deg C
 VP (exp database): 4.13E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 732.2
 log Kow used: 2.48 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 158.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.11E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.058E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.48 (KowWin est)
 Log Kaw used: -2.064 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.544
 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) : 0.3280
 Biowin6 (MITI Non-Linear Model): 0.3581
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5698
 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): 55.1 Pa (0.413 mm Hg)
 Log Koa (Koawin est ): 4.544
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.45E-008 
 Octanol/air (Koa) model: 8.59E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.97E-006 
 Mackay model : 4.36E-006 
 Octanol/air (Koa) model: 6.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 44.6303 E-12 cm3/molecule-sec
 Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.876 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.16E-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 = 1.213 (BCF = 16.32)
 log Kow used: 2.48 (estimated)

 Volatilization from Water:
 Henry LC: 0.000211 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.23 hours
 Half-Life from Model Lake : 139.6 hours (5.816 days)

 Removal In Wastewater Treatment:
 Total removal: 11.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.75 percent
 Total to Air: 9.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.12 5.75 1000 
 Water 25.2 360 1000 
 Soil 73.6 720 1000 
 Sediment 0.17 3.24e+003 0 
 Persistence Time: 344 hr

Click to predict properties on the Chemicalize site

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benzylthiol 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):

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