Home Page Flashcards 1-Indanone C9H8O structure - Flashcards

1-Indanone C9H8O structure – Flashcards

Flashcard maker : Jason Westley

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental LogP:
Experimental Flash Point:
Experimental Gravity:
Predicted Melting Point:
Appearance:
Safety:
Target Organs:
Bio Activity:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₉H₈O
Average mass	132.159 Da
Density	1.1±0.1 g/cm³
Boiling Point	244.0±0.0 °C at 760 mmHg
Flash Point	111.7±0.0 °C
Molar Refractivity	38.6±0.3 cm³
Polarizability	15.3±0.5 10^-24cm³
Surface Tension	44.9±3.0 dyne/cm
Molar Volume	115.0±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

40-42 °C SynQuest

41 °C TCI I0013

38-42 °C Alfa Aesar

39-41 °C Manchester Organics B19871

39-42 °C Merck Millipore 3495, 820699

40 °C Jean-Claude Bradley Open Melting Point Dataset 157

42 °C Jean-Claude Bradley Open Melting Point Dataset 21091

38-42 °C Matrix Scientific

38-42 °C Alfa Aesar A11056

38-42 °C Matrix Scientific 074958

40-42 °C SynQuest 227, 2717-1-01

38-40 °C LabNetwork LN00008483

Experimental Boiling Point:

243-245 °C Alfa Aesar

243-245 °C Matrix Scientific

243-245 °C Alfa Aesar A11056

243-245 °C Matrix Scientific 074958

243-245 °C SynQuest 227, 2717-1-01

243-245 °C LabNetwork LN00008483

Experimental LogP:

2.099 Vitas-M STK290968
Experimental Flash Point:

113 °C Alfa Aesar

113 °C Alfa Aesar

113 °F (45 °C)
Alfa Aesar A11056

113 °C SynQuest 227, 2717-1-01

233 °C LabNetwork LN00008483
Experimental Gravity:

42 g/mL SynQuest 2717-1-01

1.103 g/mL Alfa Aesar A11056

1.103 g/mL Matrix Scientific 074958

1.103 g/mL SynQuest 2717-1-01

1.103 g/mL Fluorochem

1.103 g/l Fluorochem 036208

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  41 °C TCI
  
  41 °C TCI I0013

Miscellaneous

Appearance:

Not Available Novochemy
[NC-39504]

Safety:

20/21/22 Novochemy
[NC-39504]

20/21/36/37/39 Novochemy
[NC-39504]

22 Alfa Aesar A11056

36 Alfa Aesar A11056

CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11056

GHS07; GHS09 Novochemy
[NC-39504]

H302 Alfa Aesar A11056

H304; H332 Novochemy
[NC-39504]

IRRITANT Matrix Scientific 074958

Irritant SynQuest 227, 2717-1-01

P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
[NC-39504]

P264-P270-P301+P312-P330-P501a Alfa Aesar A11056

R22 Novochemy
[NC-39504]

Warning Alfa Aesar A11056

Warning Novochemy
[NC-39504]

WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A11056

Target Organs:

Intermediates TargetMol T0564
Bio Activity:

Others TargetMol T0564

Gas Chromatography

Retention Index (Kovats):

1218 (estimated with error: 57) NIST Spectra mainlib_231942, replib_113046, replib_151525

Retention Index (Lee):

218.86 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 83330; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri

216.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 83330; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Lundstedt, S.; Haglund, P.; Oberg, L., Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil, Environ. Toxicol. Chem., 22(7), 2003, 1413-1420.) NIST Spectra nist ri

218 (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: 40 C; End T: 300 C; Start time: 2 min; CAS no: 83330; Active phase: SPB-5; Data type: Lee RI; Authors: Knobloch, T.; Engewald, W., Identification of some polar polycyclic compounds in emissions from brown-coal-fired residential stoves, J. Hi. Res. Chromatogr., 16, 1993, 239-242.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1282.3 (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: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 83330; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri

1278.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 83330; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri

1320 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C (10min) => 3C/min => 95C =>10C/min => 270C (10min); CAS no: 83330; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mateo, J.; Zumalacarregui, J.M., Volatile compounds in chorizo and their changes during ripening, Meat Sci., 44(4), 1996, 255-273.) NIST Spectra nist ri

1964 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 240 C; Start time: 2 min; CAS no: 83330; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Barrio, M.E.; Lliberia, J.Ll.; Comellas, L.; Broto-Puig, F., Pyrolysis-gas chromatography applied to the study of organic matter evolution in sewage sludge-amended soils using nitrogen-phosphorus, flame ionization and mass spectrometric detection, J. Chromatogr. A, 719, 1996, 131-139.) NIST Spectra nist ri

1973 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 83330; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279.) NIST Spectra nist ri

Retention Index (Linear):

1307 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 70C =>5C/min =>85C(1min) =>3C/min =>165C=> 10C/min => 280C(3min); CAS no: 83330; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Varlet, V.; Serot, T.; Cardinal, M.; Knockaert, C.; Prost, C., Olfactometric Determination of the Most Potent Odor-Active Compounds in Salmon Muscle (Salmo salar) Smoked by Using Four Smoke Generation Techniques, J. Agric. Food Chem., 55, 2007, 4518-4525.) NIST Spectra nist ri

1292 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=>15C/min=>180C=>5C/min=>280C(5min); CAS no: 83330; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) NIST Spectra nist ri

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

Density:	1.1±0.1 g/cm³
Boiling Point:	244.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization:	48.1±3.0 kJ/mol
Flash Point:	111.7±0.0 °C
Index of Refraction:	1.585
Molar Refractivity:	38.6±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	2.10
ACD/LogD (pH 5.5):	2.13
ACD/BCF (pH 5.5):	24.62
ACD/KOC (pH 5.5):	344.72
ACD/LogD (pH 7.4):	2.13
ACD/BCF (pH 7.4):	24.62
ACD/KOC (pH 7.4):	344.72
Polar Surface Area:	17 Å²
Polarizability:	15.3±0.5 10^-24cm³
Surface Tension:	44.9±3.0 dyne/cm
Molar Volume:	115.0±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) = 2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 234.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): 35.39 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0267 (Modified Grain method)
 MP (exp database): 42 deg C
 BP (exp database): 243 deg C
 Subcooled liquid VP: 0.0381 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): 1427
 log Kow used: 2.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1930.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.77E-006 atm-m3/mole
 Group Method: 1.47E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.254E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.11 (KowWin est)
 Log Kaw used: -3.710 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.820
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7461
 Biowin2 (Non-Linear Model) : 0.7784
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8098 (weeks )
 Biowin4 (Primary Survey Model) : 3.5663 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4336
 Biowin6 (MITI Non-Linear Model): 0.5340
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1793
 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): 5.08 Pa (0.0381 mm Hg)
 Log Koa (Koawin est ): 5.820
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.91E-007 
 Octanol/air (Koa) model: 1.62E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.13E-005 
 Mackay model : 4.72E-005 
 Octanol/air (Koa) model: 1.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.2994 E-12 cm3/molecule-sec
 Half-Life = 1.465 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.584 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.43E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 93.11
 Log Koc: 1.969 

 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 = 0.084 (BCF = 1.212)
 log Kow used: 2.11 (estimated)

 Volatilization from Water:
 Henry LC: 1.47E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 459 hours (19.13 days)
 Half-Life from Model Lake : 5104 hours (212.7 days)

 Removal In Wastewater Treatment:
 Total removal: 2.44 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.26 percent
 Total to Air: 0.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.41 35.2 1000 
 Water 29.6 360 1000 
 Soil 67.9 720 1000 
 Sediment 0.118 3.24e+003 0 
 Persistence Time: 447 hr

1-Indanone C9H8O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Predicted Melting Point:

Appearance:

Safety:

Target Organs:

Bio Activity:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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