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L6V BUTJ C1 C7H10O structure – Flashcards

Flashcard maker : Tilly Wilkinson

Contents

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

Molecular Formula	C₇H₁₀O
Average mass	110.154 Da
Density	1.0±0.1 g/cm³
Boiling Point	201.0±0.0 °C at 760 mmHg
Flash Point	68.3±0.0 °C
Molar Refractivity	32.1±0.3 cm³
Polarizability	12.7±0.5 10^-24cm³
Surface Tension	31.1±3.0 dyne/cm
Molar Volume	114.2±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

-21 °C Jean-Claude Bradley Open Melting Point Dataset 18596

201 °C (Literature) BIONET-Key Organics NS-00067

-21 °C FooDB FDB008151

Experimental Boiling Point:

199-200 °C Alfa Aesar

199-200 °C Food and Agriculture Organization of the United Nations 3-Methylcyclohex-2-en-1-one

199-200 °C Alfa Aesar A15704

88-91 °C / 17 mm (217.514-221.4904 °C / 760 mmHg)
LabNetwork LN00221306

12 °C / 78 mmHg (75.3009 °C / 760 mmHg)
FooDB FDB008151

Experimental Flash Point:

68 °C Alfa Aesar

68 °C Alfa Aesar

68 °F (20 °C)
Alfa Aesar A15704

68 °C LabNetwork LN00221306
Experimental Gravity:

0.971 g/mL Alfa Aesar A15704

0.971 g/mL Fluorochem

0.971 g/l Fluorochem 341754
Experimental Refraction Index:

1.494 Alfa Aesar A15704

1.49-1.498 Food and Agriculture Organization of the United Nations 3-Methylcyclohex-2-en-1-one

20 FooDB FDB008151

Miscellaneous

Appearance:

Clear liquid; medicinal, phenolic, mild cherry odour Food and Agriculture Organization of the United Nations 3-Methylcyclohex-2-en-1-one

Safety:

22 Alfa Aesar A15704

36 Alfa Aesar A15704

H302 Alfa Aesar A15704

P264-P270-P301+P312-P330-P501a Alfa Aesar A15704

Warning Alfa Aesar A15704

WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A15704

Gas Chromatography

Retention Index (Kovats):

962 (estimated with error: 57) NIST Spectra mainlib_194224, replib_113077, replib_163682

Retention Index (Normal Alkane):

1010 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 1193186; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

1011 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 1193186; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

1026 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 1193186; Active phase: SE-30; Carrier gas: Helium; Substrate: Supelcoport; Data type: Normal alkane RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L., Radioimpurity identification by retention index in tritium labeling, J. Radioanal. Nucl. Chem., 123(2), 1988, 411-420.) NIST Spectra nist ri

1577 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C(4min) =>2C/min =>170C(25min)=>10C/min =>210C(10min); CAS no: 1193186; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

1583 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C(4min) =>2C/min =>170C(25min)=>10C/min =>210C(10min); CAS no: 1193186; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

1579 (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: 1193186; 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

1595.9 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.03 in; Column length: 500 ft; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; Start time: 2 min; CAS no: 1193186; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kinlin, T.E.; Muralidhara, R.; Pittet, A.O.; Sanderson, A.; Walradt, J.P., Volatile components of roasted filberts, J. Agric. Food Chem., 20(5), 1972, 1021-1028.) NIST Spectra nist ri

Retention Index (Linear):

1039 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 1193186; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri

1592 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C =>5C/min =>60C => 2.5C/min => 155C; CAS no: 1193186; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alasalvar, C.; Shahidi, F.; Cadwallader, K.R., Comparison of natural and roasted Turkish Tombul hazelnut (Corylus avellana L.) volatiles and flavor by DHA/GC/MS and descriptive sensory analysis, J. Agric. Food Chem., 51, 2003, 5067-5072.) 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:	201.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization:	43.7±3.0 kJ/mol
Flash Point:	68.3±0.0 °C
Index of Refraction:	1.474
Molar Refractivity:	32.1±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	1.04
ACD/LogD (pH 5.5):	1.24
ACD/BCF (pH 5.5):	5.11
ACD/KOC (pH 5.5):	111.90
ACD/LogD (pH 7.4):	1.24
ACD/BCF (pH 7.4):	5.11
ACD/KOC (pH 7.4):	111.90
Polar Surface Area:	17 Å²
Polarizability:	12.7±0.5 10^-24cm³
Surface Tension:	31.1±3.0 dyne/cm
Molar Volume:	114.2±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) = 1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 177.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): -10.75 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.493 (Mean VP of Antoine & Grain methods)
 MP (exp database): -21 deg C
 BP (exp database): 201 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3502
 log Kow used: 1.75 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2283.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.76E-005 atm-m3/mole
 Group Method: 3.88E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.041E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.75 (KowWin est)
 Log Kaw used: -2.813 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.563
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7019
 Biowin2 (Non-Linear Model) : 0.7294
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9333 (weeks )
 Biowin4 (Primary Survey Model) : 3.6666 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5679
 Biowin6 (MITI Non-Linear Model): 0.7184
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0689
 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): 60.5 Pa (0.454 mm Hg)
 Log Koa (Koawin est ): 4.563
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.96E-008 
 Octanol/air (Koa) model: 8.97E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.79E-006 
 Mackay model : 3.96E-006 
 Octanol/air (Koa) model: 7.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 84.8368 E-12 cm3/molecule-sec
 Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.513 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 2.88E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 24.54
 Log Koc: 1.390 

 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 = 0.645 (BCF = 4.416)
 log Kow used: 1.75 (estimated)

 Volatilization from Water:
 Henry LC: 3.88E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 159.4 hours (6.644 days)
 Half-Life from Model Lake : 1827 hours (76.14 days)

 Removal In Wastewater Treatment:
 Total removal: 2.29 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.97 percent
 Total to Air: 0.22 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.215 1.67 1000 
 Water 35.3 360 1000 
 Soil 64.4 720 1000 
 Sediment 0.0986 3.24e+003 0 
 Persistence Time: 389 hr

Click to predict properties on the Chemicalize site

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L6V BUTJ C1 C7H10O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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