Home Page Flashcards Diisopropyl Disulfide C6H14S2 structure - Flashcards

Diisopropyl Disulfide C6H14S2 structure – Flashcards

Flashcard maker : John Smith

Contents

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

Molecular Formula	C₆H₁₄S₂
Average mass	150.305 Da
Density	1.0±0.1 g/cm³
Boiling Point	178.2±9.0 °C at 760 mmHg
Flash Point	18.3±0.0 °C
Molar Refractivity	45.8±0.3 cm³
Polarizability	18.1±0.5 10^-24cm³
Surface Tension	30.4±3.0 dyne/cm
Molar Volume	156.3±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -69 °C Jean-Claude Bradley Open Melting Point Dataset 24019
  
  -69 °C FooDB FDB000734
- Experimental Boiling Point:
  
  177.2 °C Food and Agriculture Organization of the United Nations Di-isopropyl disulfide
  
  56 °C / 95 mmHg (121.9348 °C / 760 mmHg)
  FooDB FDB000734
- Experimental Refraction Index:
  
  1.441-1.451 Food and Agriculture Organization of the United Nations Di-isopropyl disulfide

Miscellaneous

Appearance:

colourless liquid with a sulfurous, oniony odour Food and Agriculture Organization of the United Nations Di-isopropyl disulfide

Not Available Novochemy
[NC-30362]

Safety:

20/21/22 Novochemy
[NC-30362]

20/21/36/37/39 Novochemy
[NC-30362]

GHS07; GHS09 Novochemy
[NC-30362]

H304; H403 Novochemy
[NC-30362]

P309+P311; P211; P242 Novochemy
[NC-30362]

R22 Novochemy
[NC-30362]

Warning Novochemy
[NC-30362]

Gas Chromatography

Retention Index (Kovats):

991 (estimated with error: 46) NIST Spectra mainlib_239170, replib_75513, replib_249701, replib_21489

1023 (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: 4253898; 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.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1014 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4253898; 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

1018 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 4253898; Active phase: HP-5; Data type: Normal alkane RI; Authors: Riahi, S.; Pourbasheer, E.; Ganjali, M.R.; Norouzi, P., Investigation of different linear and non-linear chemometric methods for modeling of retention index of essential oil components: Concerns to support vector mashine, J. Hazard. Mat., 166, 2009, 853-859., 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: 2 K/min; Start T: 70 C; End T: 210 C; End time: 60 min; CAS no: 4253898; Active phase: HP-5; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Mookdasanit, J.; Tamura, H.; Yoshizawa T.; Tokunaga T.; Nakanishi, K., Trace Volatile Compounds in Essential Oil of Citrus Sudachi by Means of Modified Solvent Extraction Method, Food Sci Technol. Res., 9(1), 2003, 54-61.) NIST Spectra nist ri

1030 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40 0C (5 min) ^ 20 0C/min -> 60 0C (5 min) ^ 4 0C/min -> 250 0C (10 min); CAS no: 4253898; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Madruga, M.S.; Arruda, S.G.B.; Narain, N.; Souza, J.G., Castration and slaughter age effects on panel assessment and aroma compounds of the “mestico” goat meat, Meat Sci., 56, 2000, 117-125.) NIST Spectra nist ri

1248 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(10min) =>2C/min =>200C(1min) =>2C/min =>250C (10min); CAS no: 4253898; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bosch-Fuste, J.; Riu-Aumatell, M.; Guadayol, J.M.; Caixach, J.; Lopez-Tamames, E.; Buxaderas, S., Volatile profiles of sparkling wines obtained by three extraction methods and gas chromatography-mass spectrometry (GC-MS) analysis, Food Chem., 105, 2007, 428-435.) NIST Spectra nist ri

1260 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30 0C (5 min) ^ 5 0C/min -> 100 0C (5 min) ^ 1 0C/min -> 130 0C ^ 10 0C/min -> 195 0C (45 min); CAS no: 4253898; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Narain, N.; Galvao, M. deS.; Ferreira, D.DaS.; Navarro, D.M.A.F., Flavor biogeneration in Mangaba (Hancornia speciosa Gomes) fruit, BioEng. Campinas, 1(1), 2007, 25-31.) NIST Spectra nist ri

1268 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 210 C; End time: 60 min; CAS no: 4253898; Active phase: DB-Wax; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Mookdasanit, J.; Tamura, H.; Yoshizawa T.; Tokunaga T.; Nakanishi, K., Trace Volatile Compounds in Essential Oil of Citrus Sudachi by Means of Modified Solvent Extraction Method, Food Sci Technol. Res., 9(1), 2003, 54-61.) NIST Spectra nist ri

1252 (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: 4253898; 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):

1016 (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: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 4253898; Active phase: CP Sil 8 CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) NIST Spectra nist ri

1238 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 4253898; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Mahadevan, K.; Farmer, L., Key Odor Impact Compounds in Three Yeast Extract Pastes, J. Agric. Food Chem., 54, 2006, 7242-7250.) 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:	178.2±9.0 °C at 760 mmHg
Vapour Pressure:	1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization:	39.7±3.0 kJ/mol
Flash Point:	18.3±0.0 °C
Index of Refraction:	1.497
Molar Refractivity:	45.8±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	3.53
ACD/LogD (pH 5.5):	3.30
ACD/BCF (pH 5.5):	188.56
ACD/KOC (pH 5.5):	1480.37
ACD/LogD (pH 7.4):	3.30
ACD/BCF (pH 7.4):	188.56
ACD/KOC (pH 7.4):	1480.37
Polar Surface Area:	51 Å²
Polarizability:	18.1±0.5 10^-24cm³
Surface Tension:	30.4±3.0 dyne/cm
Molar Volume:	156.3±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) = 3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 175.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): -44.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.12 (Mean VP of Antoine & Grain methods)
 MP (exp database): -69 deg C
 BP (exp database): 177 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 53.32
 log Kow used: 3.69 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 91.387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.77E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.154E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.69 (KowWin est)
 Log Kaw used: -0.812 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.502
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6760
 Biowin2 (Non-Linear Model) : 0.7057
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8670 (weeks )
 Biowin4 (Primary Survey Model) : 3.6309 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1653
 Biowin6 (MITI Non-Linear Model): 0.1262
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1861
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8170
 BioHC Half-Life (days) : 6.5615

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 135 Pa (1.01 mm Hg)
 Log Koa (Koawin est ): 4.502
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.23E-008 
 Octanol/air (Koa) model: 7.8E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.05E-007 
 Mackay model : 1.78E-006 
 Octanol/air (Koa) model: 6.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 255.9331 E-12 cm3/molecule-sec
 Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.502 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.29E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 356
 Log Koc: 2.551 

 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 = 2.142 (BCF = 138.6)
 log Kow used: 3.69 (estimated)

 Volatilization from Water:
 Henry LC: 0.00377 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.441 hours
 Half-Life from Model Lake : 118.5 hours (4.938 days)

 Removal In Wastewater Treatment:
 Total removal: 64.77 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 13.31 percent
 Total to Air: 51.33 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.246 1 1000 
 Water 19.3 360 1000 
 Soil 79.1 720 1000 
 Sediment 1.27 3.24e+003 0 
 Persistence Time: 328 hr

Click to predict properties on the Chemicalize site

Diisopropyl Disulfide C6H14S2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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