Home Page Flashcards Acetone peroxide C9H18O6 structure - Flashcards

Acetone peroxide C9H18O6 structure – Flashcards

Flashcard maker : Tommy Mason

Contents

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

Molecular Formula	C₉H₁₈O₆
Average mass	222.236 Da
Density	1.0±0.1 g/cm³
Boiling Point	184.9±30.0 °C at 760 mmHg
Flash Point	51.5±24.4 °C
Molar Refractivity	51.4±0.3 cm³
Polarizability	20.4±0.5 10^-24cm³
Surface Tension	29.8±3.0 dyne/cm
Molar Volume	221.2±3.0 cm³

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

Gas Chromatography

Retention Index (Kovats):

1417 (estimated with error: 68) NIST Spectra mainlib_318739, replib_332724

Retention Index (Normal Alkane):

1094 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 185 C; End time: 15 min; CAS no: 17088378; Active phase: ZB-1; Carrier gas: Helium; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Harvey, S.D.; Wenzel, T.J., Selective retention of explosives and related compounds on gas-chromatographic capillary columns coated with lanthanide(III) beta-diketonate polymers, J. Chromatogr. A, 1216, 2009, 6417-6423.) NIST Spectra nist ri

1115 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 17088378; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Staples, E.J., Analysis of odors from explosives using an electronic nose, 2004.) NIST Spectra nist ri

Retention Index (Linear):

1105.8 (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: 10 K/min; Start T: 60 C; End T: 300 C; Start time: 5 min; CAS no: 17088378; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Barreto, G.P.; Canizo, A.I.; Eyler, G.N., Use of Retention Data as the First Step in the Identification of Cyclic Organic Peroxides in Temperature-Programmed Gas Chromatography, Chromatographia, 63, 2006, 261-266.) NIST Spectra nist ri

1111.9 (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: 10 K/min; Start T: 60 C; End T: 300 C; CAS no: 17088378; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Barreto, G.P.; Canizo, A.I.; Eyler, G.N., Use of Retention Data as the First Step in the Identification of Cyclic Organic Peroxides in Temperature-Programmed Gas Chromatography, Chromatographia, 63, 2006, 261-266.) NIST Spectra nist ri

1115.3 (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: 5 K/min; Start T: 60 C; End T: 300 C; Start time: 5 min; CAS no: 17088378; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Barreto, G.P.; Canizo, A.I.; Eyler, G.N., Use of Retention Data as the First Step in the Identification of Cyclic Organic Peroxides in Temperature-Programmed Gas Chromatography, Chromatographia, 63, 2006, 261-266.) NIST Spectra nist ri

1120.6 (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: 5 K/min; Start T: 60 C; End T: 300 C; Start time: 5 min; CAS no: 17088378; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Barreto, G.P.; Canizo, A.I.; Eyler, G.N., Use of Retention Data as the First Step in the Identification of Cyclic Organic Peroxides in Temperature-Programmed Gas Chromatography, Chromatographia, 63, 2006, 261-266.) NIST Spectra nist ri

1122.6 (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: 10 K/min; Start T: 60 C; End T: 300 C; Start time: 5 min; CAS no: 17088378; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Barreto, G.P.; Canizo, A.I.; Eyler, G.N., Use of Retention Data as the First Step in the Identification of Cyclic Organic Peroxides in Temperature-Programmed Gas Chromatography, Chromatographia, 63, 2006, 261-266.) NIST Spectra nist ri

1125.8 (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: 20 K/min; Start T: 60 C; End T: 300 C; Start time: 5 min; CAS no: 17088378; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Barreto, G.P.; Canizo, A.I.; Eyler, G.N., Use of Retention Data as the First Step in the Identification of Cyclic Organic Peroxides in Temperature-Programmed Gas Chromatography, Chromatographia, 63, 2006, 261-266.) NIST Spectra nist ri

1128.1 (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: 20 K/min; Start T: 60 C; End T: 300 C; Start time: 5 min; CAS no: 17088378; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Barreto, G.P.; Canizo, A.I.; Eyler, G.N., Use of Retention Data as the First Step in the Identification of Cyclic Organic Peroxides in Temperature-Programmed Gas Chromatography, Chromatographia, 63, 2006, 261-266.) 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:	184.9±30.0 °C at 760 mmHg
Vapour Pressure:	1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization:	40.4±3.0 kJ/mol
Flash Point:	51.5±24.4 °C
Index of Refraction:	1.382
Molar Refractivity:	51.4±0.3 cm³
#H bond acceptors:	6
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	2.09
ACD/LogD (pH 5.5):	2.16
ACD/BCF (pH 5.5):	25.73
ACD/KOC (pH 5.5):	355.80
ACD/LogD (pH 7.4):	2.16
ACD/BCF (pH 7.4):	25.73
ACD/KOC (pH 7.4):	355.80
Polar Surface Area:	55 Å²
Polarizability:	20.4±0.5 10^-24cm³
Surface Tension:	29.8±3.0 dyne/cm
Molar Volume:	221.2±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) = 4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 263.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): 64.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00944 (Modified Grain method)
 Subcooled liquid VP: 0.0221 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.725
 log Kow used: 4.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.2621 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.49E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.411E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.63 (KowWin est)
 Log Kaw used: -3.846 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.476
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0900
 Biowin2 (Non-Linear Model) : 0.0049
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0717 (months )
 Biowin4 (Primary Survey Model) : 3.0668 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2563
 Biowin6 (MITI Non-Linear Model): 0.0707
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6440
 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): 2.95 Pa (0.0221 mm Hg)
 Log Koa (Koawin est ): 8.476
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.02E-006 
 Octanol/air (Koa) model: 7.35E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.68E-005 
 Mackay model : 8.14E-005 
 Octanol/air (Koa) model: 0.00584 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.0037 E-12 cm3/molecule-sec
 Half-Life = 10.657 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.91E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.394E+004
 Log Koc: 4.144 

 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 = 2.865 (BCF = 732.6)
 log Kow used: 4.63 (estimated)

 Volatilization from Water:
 Henry LC: 3.49E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 251.6 hours (10.48 days)
 Half-Life from Model Lake : 2870 hours (119.6 days)

 Removal In Wastewater Treatment:
 Total removal: 62.69 percent
 Total biodegradation: 0.57 percent
 Total sludge adsorption: 62.05 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.23 256 1000 
 Water 10.9 1.44e+003 1000 
 Soil 73.4 2.88e+003 1000 
 Sediment 14.5 1.3e+004 0 
 Persistence Time: 1.98e+003 hr

Click to predict properties on the Chemicalize site

Acetone peroxide C9H18O6 structure – Flashcards

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards