Home Page Flashcards UNII:U3TIX8Z92N C6H14OS structure - Flashcards

UNII:U3TIX8Z92N C6H14OS structure – Flashcards

Flashcard maker : Aiden Simmons

Contents

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

Molecular Formula	C₆H₁₄OS
Average mass	134.240 Da
Density	1.0±0.1 g/cm³
Boiling Point	212.4±23.0 °C at 760 mmHg
Flash Point	82.3±22.6 °C
Molar Refractivity	39.2±0.3 cm³
Polarizability	15.6±0.5 10^-24cm³
Surface Tension	34.0±3.0 dyne/cm
Molar Volume	139.5±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Boiling Point:

250 °C Alfa Aesar

198 °C Food and Agriculture Organization of the United Nations 3-Mercapto-1-hexanol

250 °C Alfa Aesar B21965

250 °C LabNetwork LN00222561

198 °C FooDB FDB019850, FDB019851, FDB019853, FDB019855, FDB019857

Experimental Optical Rotation:

20 FooDB FDB019850, FDB019851, FDB019853, FDB019855, FDB019857
Experimental Flash Point:

100 °C Alfa Aesar

100 °C Alfa Aesar

100 °F (37.7778 °C)
Alfa Aesar B21965

100 °C LabNetwork LN00222561
Experimental Gravity:

0.974 g/mL Alfa Aesar B21965
Experimental Refraction Index:

1.48 Alfa Aesar B21965

1.479-1.489 Food and Agriculture Organization of the United Nations 3-Mercapto-1-hexanol

Miscellaneous

Appearance:

clear liquid Food and Agriculture Organization of the United Nations 3-Mercapto-1-hexanol

Safety:

23-24-26-37-45-60 Alfa Aesar B21965

36/37/38-42/43 Alfa Aesar B21965

Danger Alfa Aesar B21965

H334-H335-H315-H319-H317 Alfa Aesar B21965

P285-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar B21965

WARNING: Irritates lungs, eyes, skin Alfa Aesar B21965

Xi Abblis Chemicals AB1006087

Gas Chromatography

Retention Index (Kovats):

1100 (estimated with error: 89) NIST Spectra mainlib_293189, replib_281167

Retention Index (Normal Alkane):

1096 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 36C =>20C/min =>85C=>1C/min =>145C=>3C/min =>250C; CAS no: 51755830; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Bailly, S.; Jerkovic, V.; Marchand-Brynaert, J.; Collin, S., Aroma Extraction Dilution Analysis of Sauternes Wines. Key Role of Polyfunctional Thiols, J. Agric. Food Chem., 54, 2006, 7227-7234.) NIST Spectra nist ri

1095 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(4min) =>2C/min =>132C =>10C/min =>250C (15min); CAS no: 51755830; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S., Occurrence of polyfunctional thiols in fresh lager beers, J. Agric. Food Chem., 54, 2006, 5061-5068., Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(4min)=>2C/min=>132C=>10C/min=>250C(45min); CAS no: 51755830; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Guyot-Declerck, C.; Collin, S., Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues, J. Agric. Food Chem., 51, 2003, 3623-3628.) NIST Spectra nist ri

1125 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) => 2C/min => 120C => 10C/min => 210C (30min); CAS no: 51755830; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marti, M.P.; Mestres, M.; Sala, C.; Busto, O.; Guasch, J., Solid-phase microextraction and gas chromatography olfactometry analysis of successively diluted samples. A new approach of the aroma extract dilution analysis applied to the characterization of wine aroma, J. Agric. Food Chem., 51, 2003, 7861-7865.) NIST Spectra nist ri

1126 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 290 C; CAS no: 51755830; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lin, J.; Rouseff, R.L.; Barros, S.; Naim, M., Aroma composition changes in early season grapefruit juice produced from thermal concentration, J. Agric. Food Chem., 50, 2002, 813-819.) NIST Spectra nist ri

1130 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 51755830; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Kotseridis, Y.; Baumes, R., Identification of impact odorants in Bordeaux red grape juice, in the commercial yeast used for its fermentation, and in the produced wine, J. Agric. Food Chem., 48, 2000, 400-406.) NIST Spectra nist ri

1853 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 36C =>20C/min =>85C=>1C/min =>145C=>3C/min =>250C; CAS no: 51755830; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Bailly, S.; Jerkovic, V.; Marchand-Brynaert, J.; Collin, S., Aroma Extraction Dilution Analysis of Sauternes Wines. Key Role of Polyfunctional Thiols, J. Agric. Food Chem., 54, 2006, 7227-7234., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(4min) =>2C/min =>132C =>10C/min =>250C (15min); CAS no: 51755830; Active phase: FFAP; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Lejeune, I.; Tran, T.T.H.; Collin, S., Occurrence of polyfunctional thiols in fresh lager beers, J. Agric. Food Chem., 54, 2006, 5061-5068., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 40C(4min)=>2C/min=>132C=>10C/min=>250C(15min); CAS no: 51755830; Active phase: FFAP; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Vermeulen, C.; Guyot-Declerck, C.; Collin, S., Combinatorial synthesis and sensorial properties of mercapto primary alcohols and analogues, J. Agric. Food Chem., 51, 2003, 3623-3628.) NIST Spectra nist ri

1825 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 230 C; End time: 20 min; CAS no: 51755830; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kishimoto, T.; Wanikawa, A.; Kono, K.; Shibata, K., Comparison of the Odor-Active Compounds in Unhopped Beer and Beers Hopped with Different Hop Varieties, J. Agric. Food Chem., 54, 2006, 8855-8861.) NIST Spectra nist ri

1872 (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: 200 C; Start time: 5 min; CAS no: 51755830; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Cullere, L.; Escudero, A.; Cacho, J.; Ferreira, V., Gas chromatography-olfactometry and chemical quantitative study of the aroma of six premium auality Spanish aged red wines, J. Agric. Food Chem., 52, 2004, 1653-1660.) NIST Spectra nist ri

1866 (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: 220 C; Start time: 5 min; CAS no: 51755830; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lopez, R.; Ezpeleta, E.; Sanchez, I.; Cacho, J.; Ferreira, V., Analysis of the aroma intensities of volatile compounds released from mild acid hydrolysates of odourless precursors extracted from Tempranillo and Grenache grapes using gas chromatography-olfactometry, Food Chem., 88, 2004, 95-103.) NIST Spectra nist ri

1875 (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: 200 C; Start time: 5 min; CAS no: 51755830; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lopez, R.; Ortin, N.; Perez-Trujillo, J.P.; Cacho, J.; Ferreira, V., Impact odorants of different young white wines from the Canary islands, J. Agric. Food Chem., 51, 2003, 3419-3425.) NIST Spectra nist ri

1871 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min) => 5C/min => 100C => 3C/min => 180C =>20C/min => 210C (10min); CAS no: 51755830; Active phase: CP-WAX 57CB; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Marti, M.P.; Mestres, M.; Sala, C.; Busto, O.; Guasch, J., Solid-phase microextraction and gas chromatography olfactometry analysis of successively diluted samples. A new approach of the aroma extract dilution analysis applied to the characterization of wine aroma, J. Agric. Food Chem., 51, 2003, 7861-7865.) NIST Spectra nist ri

1870 (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: 200 C; Start time: 5 min; CAS no: 51755830; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Ferreira, V.; Ortin, N.; Escudero, A.; Lopez, R.; Cacho, J., Chemical characterization of the aroma of grenache Rose wines: aroma extract dilution analysis, quantitative determination, and sensory reconstitution studies, J. Agric. Food Chem., 50, 2002, 4048-4054.) NIST Spectra nist ri

1835 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 51755830; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Kotseridis, Y.; Baumes, R., Identification of impact odorants in Bordeaux red grape juice, in the commercial yeast used for its fermentation, and in the produced wine, J. Agric. Food Chem., 48, 2000, 400-406., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 240 C; End time: 5 min; CAS no: 51755830; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lin, J.; Rouseff, R.L.; Barros, S.; Naim, M., Aroma composition changes in early season grapefruit juice produced from thermal concentration, J. Agric. Food Chem., 50, 2002, 813-819.) NIST Spectra nist ri

1863 (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: 200 C; End time: 60 min; Start time: 5 min; CAS no: 51755830; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Aznar, M.; Lopez, R.; Cacho, J.F.; Ferreira, V., Identification and quantification of impact odorants of aged red wines from Rioja. GC-olfactometry, quantitative GC-MS, and odor evaluation of HPLC fractions, J. Agric. Food Chem., 49, 2001, 2924-2929., 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: 200 C; End time: 60 min; Start time: 5 min; CAS no: 51755830; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Ferreira, V.; Aznar, M.; Lopez, R.; Cacho, J., Quantitative gas chromatography-olfactometry carried out at different dilutions of an extract. Differences in the odor profiles of four high-quality spanish aged red wines, J. Agric. Food Chem., 49, 2001, 4818-4824.) NIST Spectra nist ri

1836 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 51755830; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri

Retention Index (Linear):

1127 (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: 4 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 51755830; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A., Volatile constituents and character impact compounds of selected Florida’s tropical fruit, Proc. Fla. State Hort. Soc., 118, 2005, 414-418.) NIST Spectra nist ri

1131 (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: 4 K/min; Start T: 50 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 51755830; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mahattanatawee, K.; Goodner, K.L.; Baldwin, E.A., Volatile constituents and character impact compounds of selected Florida’s tropical fruit, Proc. Fla. State Hort. Soc., 118, 2005, 414-418.) NIST Spectra nist ri

1857 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 230 C; End time: 20 min; Start time: 10 min; CAS no: 51755830; Active phase: BP-20; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sarrazin E.; Shinkaruk S.; Bennetau B.; Frerot E.; Dubourdieu D., Odorous impact of volatile thiols on the aroma of young botrytized sweet wines: Identification and quantification of new sulfanyl alcohols, J. Agric. Food Chem., 55, 2007, 1437-1444.) NIST Spectra nist ri

1869 (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: 10 min; Start time: 2 min; CAS no: 51755830; Active phase: Stabilwax; Carrier gas: N2; Phase thickness: 1 um; Data type: Linear RI; Authors: Fang, Y.; Qian, M., Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA), Flavour Fragr. J., 20, 2005, 22-29.) 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:	212.4±23.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization:	52.2±6.0 kJ/mol
Flash Point:	82.3±22.6 °C
Index of Refraction:	1.474
Molar Refractivity:	39.2±0.3 cm³
#H bond acceptors:	1
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	1.64
ACD/LogD (pH 5.5):	1.53
ACD/BCF (pH 5.5):	8.60
ACD/KOC (pH 5.5):	162.39
ACD/LogD (pH 7.4):	1.53
ACD/BCF (pH 7.4):	8.60
ACD/KOC (pH 7.4):	162.29
Polar Surface Area:	59 Å²
Polarizability:	15.6±0.5 10^-24cm³
Surface Tension:	34.0±3.0 dyne/cm
Molar Volume:	139.5±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) = 1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 217.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): -10.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0254 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3166
 log Kow used: 1.69 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3919.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.94E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.417E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.69 (KowWin est)
 Log Kaw used: -4.793 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.483
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8424
 Biowin2 (Non-Linear Model) : 0.9021
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0625 (weeks )
 Biowin4 (Primary Survey Model) : 3.7835 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6213
 Biowin6 (MITI Non-Linear Model): 0.7845
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8274
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.09 Pa (0.0232 mm Hg)
 Log Koa (Koawin est ): 6.483
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.7E-007 
 Octanol/air (Koa) model: 7.46E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.5E-005 
 Mackay model : 7.76E-005 
 Octanol/air (Koa) model: 5.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 63.6963 E-12 cm3/molecule-sec
 Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.015 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.63E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.46
 Log Koc: 1.129 

 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 = 0.604 (BCF = 4.017)
 log Kow used: 1.69 (estimated)

 Volatilization from Water:
 Henry LC: 3.94E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1723 hours (71.79 days)
 Half-Life from Model Lake : 1.889E+004 hours (787.2 days)

 Removal In Wastewater Treatment:
 Total removal: 2.06 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.95 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.459 4.03 1000 
 Water 35.5 360 1000 
 Soil 64 720 1000 
 Sediment 0.0948 3.24e+003 0 
 Persistence Time: 402 hr

Click to predict properties on the Chemicalize site

UNII:U3TIX8Z92N C6H14OS structure – Flashcards

Experimental Boiling Point:

Experimental Optical Rotation:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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