Home Page Flashcards 2-Isobutylthiazole C7H11NS structure - Flashcards

2-Isobutylthiazole C7H11NS structure – Flashcards

Flashcard maker : Joan Grant

Contents

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

Molecular Formula	C₇H₁₁NS
Average mass	141.234 Da
Density	1.0±0.1 g/cm³
Boiling Point	182.7±9.0 °C at 760 mmHg
Flash Point	57.8±0.0 °C
Molar Refractivity	41.5±0.3 cm³
Polarizability	16.5±0.5 10^-24cm³
Surface Tension	35.7±3.0 dyne/cm
Molar Volume	138.3±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Boiling Point:

172-173 °C Alfa Aesar

178-180 °C Food and Agriculture Organization of the United Nations 2-Isobutylthiazole

172-173 °C Alfa Aesar A13759

180 °C Oakwood
[009620]

180 °C Biosynth Q-100222

180 °C LabNetwork LN00222925

10 °C / 66 mmHg (77.4331 °C / 760 mmHg)
FooDB FDB008546

Experimental Flash Point:

58 °C Alfa Aesar

58 °C Alfa Aesar

58 °C Biosynth Q-100222

58 °F (14.4444 °C)
Alfa Aesar A13759

57 °C Oakwood
[009620]

136 °C LabNetwork LN00222925
Experimental Gravity:

0.995 g/mL Biosynth Q-100222

0.998 g/mL Alfa Aesar A13759

0.995 g/mL Oakwood
[009620]

0.995 g/mL Fluorochem

58 g/mL Biosynth Q-100222

0.995 g/l Fluorochem 009620
Experimental Refraction Index:

1.496 Alfa Aesar A13759

1.49-1.499 Food and Agriculture Organization of the United Nations 2-Isobutylthiazole

25 FooDB FDB008546

Miscellaneous

Appearance:

Colourless liquid; odour of tomato leaves Food and Agriculture Organization of the United Nations 2-Isobutylthiazole

Not Available Novochemy
[NC-34248]

Safety:

20/21/22 Novochemy
[NC-34248]

20/21/36/37/39 Novochemy
[NC-34248]

26-37 Alfa Aesar A13759

3 Alfa Aesar A13759

36/37/38 Alfa Aesar A13759

DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13759

GHS07 Biosynth Q-100222

GHS07; GHS09 Novochemy
[NC-34248]

H226-H315-H319-H335 Alfa Aesar A13759

H315; H319; H335 Biosynth Q-100222

H332; H403 Novochemy
[NC-34248]

Irritant SynQuest 7H70-1-28

P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A13759

P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100222

P332+P313; P305+P351+P338 Novochemy
[NC-34248]

R52/53 Novochemy
[NC-34248]

Warning Alfa Aesar A13759

Warning Biosynth Q-100222

Warning Novochemy
[NC-34248]

Gas Chromatography

Retention Index (Kovats):

1067 (estimated with error: 89) NIST Spectra mainlib_118621, replib_160547, replib_285088, replib_249176

Retention Index (Normal Alkane):

1010 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; CAS no: 18640749; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Chantreau, A.; Rochat, S.; de Saint Laumer, J.-Y., Re-investigation of sulfur impact odorants in roast beef using comprehensive two-dimensional GC-TOF-MS and the GC-SNIF, Developments Food. Sci., 43, 2006, 601-604.) NIST Spectra nist ri

1020 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18640749; 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

1013 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 200 C; End time: 5 min; Start time: 25 min; CAS no: 18640749; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Buttery, R.G.; Teranishi, R.; Ling, L.C.; Turnbaugh, J.G., Quantitative and sensory studies on tomato paste volatiles, J. Agric. Food Chem., 38(1), 1990, 336-340.) NIST Spectra nist ri

1017.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18640749; Active phase: SE-30; Data type: Normal alkane RI; Authors: Pittet, A.O.; Hruza, D.E., Comparative study of flavor properties of thiazole derivatives, J. Agric. Food Chem., 22(2), 1974, 264-269.) NIST Spectra nist ri

1043 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 18640749; Active phase: DB-5; Data type: Normal alkane RI; Authors: Acree, T.; Arn, H., Flavornet, 2004.) NIST Spectra nist ri

1406 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 18640749; Active phase: CP Wax 52 CB; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D., Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines, J. Agric. Food Chem., 57(2), 2009, 591-598.) NIST Spectra nist ri

1404 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 18640749; 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

1402 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 18640749; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Pittet, A.O.; Hruza, D.E., Comparative study of flavor properties of thiazole derivatives, J. Agric. Food Chem., 22(2), 1974, 264-269.) NIST Spectra nist ri

Retention Index (Linear):

1010 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 18640749; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 1147, 2007, 85-94.) NIST Spectra nist ri

1396 (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: 18640749; 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

1378 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min) =>3C/min =>150C =>5C/min =>250C(10 min); CAS no: 18640749; Active phase: SOLGel-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aubert, C.; Baumann, S.; Arguel, H., Optimization of the Analysis of Flavor Volatile Compounds by Liquid-Liquid Microextraction (LLME). Application to the Aroma Analysis of Melons, Peaches, Grapes, Strawberries, and Tomatoes, J. Agric. Food Chem., 53, 2005, 8881-8895., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min)=>3C/min=>150C => 5C/min => 250C (10min); CAS no: 18640749; Active phase: SOLGel-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aubert, C.; Baumann, S.; Arguel, H., Optimization of the Analysis of Flavor Volatile Compounds by Liquid-Liquid Microextraction (LLME). Application to the Aroma Analysis of Melons, Peaches, Grapes, Strawberries, and Tomatoes, J. Agric. Food Chem., 53, 2005, 8881-8895.) 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:	182.7±9.0 °C at 760 mmHg
Vapour Pressure:	1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization:	40.2±3.0 kJ/mol
Flash Point:	57.8±0.0 °C
Index of Refraction:	1.512
Molar Refractivity:	41.5±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	2.51
ACD/LogD (pH 5.5):	2.36
ACD/BCF (pH 5.5):	36.26
ACD/KOC (pH 5.5):	454.15
ACD/LogD (pH 7.4):	2.36
ACD/BCF (pH 7.4):	36.46
ACD/KOC (pH 7.4):	456.60
Polar Surface Area:	41 Å²
Polarizability:	16.5±0.5 10^-24cm³
Surface Tension:	35.7±3.0 dyne/cm
Molar Volume:	138.3±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) = 2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 198.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 20.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.399 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 255.2
 log Kow used: 2.94 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.89E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.905E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.94 (KowWin est)
 Log Kaw used: -3.393 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.333
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7350
 Biowin2 (Non-Linear Model) : 0.8292
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8122 (weeks )
 Biowin4 (Primary Survey Model) : 3.5754 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2029
 Biowin6 (MITI Non-Linear Model): 0.1829
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1984
 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): 48.5 Pa (0.364 mm Hg)
 Log Koa (Koawin est ): 6.333
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.18E-008 
 Octanol/air (Koa) model: 5.28E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.23E-006 
 Mackay model : 4.95E-006 
 Octanol/air (Koa) model: 4.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.3484 E-12 cm3/molecule-sec
 Half-Life = 1.456 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.467 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.59E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 800.5
 Log Koc: 2.903 

 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 = 1.564 (BCF = 36.63)
 log Kow used: 2.94 (estimated)

 Volatilization from Water:
 Henry LC: 9.89E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 71.57 hours (2.982 days)
 Half-Life from Model Lake : 880.4 hours (36.68 days)

 Removal In Wastewater Treatment:
 Total removal: 5.73 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.08 percent
 Total to Air: 0.53 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.45 34.9 1000 
 Water 24.8 360 1000 
 Soil 72.4 720 1000 
 Sediment 0.371 3.24e+003 0 
 Persistence Time: 464 hr

Click to predict properties on the Chemicalize site

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2-Isobutylthiazole C7H11NS structure – Flashcards

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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