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Ethyl isobutyl ether C6H14O structure – Flashcards

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Contents

Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₆H₁₄O
Average mass	102.175 Da
Density	0.8±0.1 g/cm³
Boiling Point	83.8±8.0 °C at 760 mmHg
Flash Point	-5.7±10.2 °C
Molar Refractivity	31.5±0.3 cm³
Polarizability	12.5±0.5 10^-24cm³
Surface Tension	21.1±3.0 dyne/cm
Molar Volume	134.3±3.0 cm³

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

Gas Chromatography

Retention Index (Kovats):

629 (estimated with error: 68) NIST Spectra mainlib_1184, replib_61395, replib_114654

628 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 80 C; CAS no: 627021; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Fernandez-Sanchez, E.; Garcia-Dominguez, J.A.; Garcia-Munoz, J.; Menendez, V.; Molera, M.J., Prediction of gas chromatographic retention indices on binary mixed stationary phases, An. Quim., 83, 1987, 56-58.) NIST Spectra nist ri

640 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 627021; Active phase: Silicon High Vacuum Grease (obsolete); Carrier gas: H2; Data type: Kovats RI; Authors: Jonas, J.; Janak, J.; Kratochvil, M., Structural investigations with the aid of Kovats retention index system on one (nonpolar) stationary phase, J. Gas Chromatogr., , 1966, 332-335.) NIST Spectra nist ri

Retention Index (Normal Alkane):

646 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 627021; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel’eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 627021; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) NIST Spectra nist ri

1364 (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: 40 C; End T: 210 C; End time: 70 min; Start time: 5 min; CAS no: 627021; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Moon, J.-K.; Shibamoto, T., Role of roasting conditions in the profile of volatile flavor chemicals formed from coffee beans, J. Agric. Food Chem., 57(13), 2009, 5823-5831.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	0.8±0.1 g/cm³
Boiling Point:	83.8±8.0 °C at 760 mmHg
Vapour Pressure:	82.9±0.1 mmHg at 25°C
Enthalpy of Vaporization:	31.1±3.0 kJ/mol
Flash Point:	-5.7±10.2 °C
Index of Refraction:	1.386
Molar Refractivity:	31.5±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	1.86
ACD/LogD (pH 5.5):	1.92
ACD/BCF (pH 5.5):	17.08
ACD/KOC (pH 5.5):	265.35
ACD/LogD (pH 7.4):	1.92
ACD/BCF (pH 7.4):	17.08
ACD/KOC (pH 7.4):	265.35
Polar Surface Area:	9 Å²
Polarizability:	12.5±0.5 10^-24cm³
Surface Tension:	21.1±3.0 dyne/cm
Molar Volume:	134.3±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) = 1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 82.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): -87.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 92.8 (Mean VP of Antoine & Grain methods)
 BP (exp database): 81 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2452
 log Kow used: 1.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.68E-003 atm-m3/mole
 Group Method: 2.18E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.088E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.96 (KowWin est)
 Log Kaw used: -0.960 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.920
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3515
 Biowin2 (Non-Linear Model) : 0.1334
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9647 (weeks )
 Biowin4 (Primary Survey Model) : 3.6906 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4590
 Biowin6 (MITI Non-Linear Model): 0.5711
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2262
 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): 1.2E+004 Pa (89.9 mm Hg)
 Log Koa (Koawin est ): 2.920
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.5E-010 
 Octanol/air (Koa) model: 2.04E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.04E-009 
 Mackay model : 2E-008 
 Octanol/air (Koa) model: 1.63E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.3058 E-12 cm3/molecule-sec
 Half-Life = 0.527 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.321 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.45E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 12.53
 Log Koc: 1.098 

 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 = 0.808 (BCF = 6.421)
 log Kow used: 1.96 (estimated)

 Volatilization from Water:
 Henry LC: 0.00218 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.303 hours
 Half-Life from Model Lake : 98.97 hours (4.124 days)

 Removal In Wastewater Treatment:
 Total removal: 47.63 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.34 percent
 Total to Air: 46.23 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.1 12.6 1000 
 Water 56.3 360 1000 
 Soil 33.4 720 1000 
 Sediment 0.191 3.24e+003 0 
 Persistence Time: 117 hr

Click to predict properties on the Chemicalize site

Ethyl isobutyl ether C6H14O structure – Flashcards

Retention Index (Kovats):

Retention Index (Normal Alkane):

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