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Valerophenone C11H14O structure – Flashcards

Flashcard maker : Michael Seabolt

Contents

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

Molecular Formula	C₁₁H₁₄O
Average mass	162.228 Da
Density	1.0±0.1 g/cm³
Boiling Point	248.5±0.0 °C at 760 mmHg
Flash Point	102.8±0.0 °C
Molar Refractivity	50.2±0.3 cm³
Polarizability	19.9±0.5 10^-24cm³
Surface Tension	34.0±3.0 dyne/cm
Molar Volume	170.5±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

-9 °C Alfa Aesar

-9.4 °C Jean-Claude Bradley Open Melting Point Dataset 22980

-9 °C Jean-Claude Bradley Open Melting Point Dataset 8720

-9 °C Alfa Aesar A10525

-9 °C LabNetwork LN00196142

-9.4 °C FooDB FDB003231

Experimental Boiling Point:

244-245 °C Alfa Aesar

244-245 C / 94 mmHg (343.8412-345.0167 °C / 760 mmHg)
Oxford University Chemical Safety Data (No longer updated) More details

244-245 °C Alfa Aesar A10525

105-107 °C / 5 mmHg (282.2108-285.063 °C / 760 mmHg)
SynQuest 6868, 2617-1-15

244-245 °C LabNetwork LN00196142

25 °C / 135 mmHg (75.2387 °C / 760 mmHg)
FooDB FDB003231

Experimental LogP:

3.259 Vitas-M STL146566

Experimental Flash Point:

102 °C Oxford University Chemical Safety Data (No longer updated) More details

102 °C Alfa Aesar

102 °F (38.8889 °C)
Alfa Aesar A10525

102 °C SynQuest 6868, 2617-1-15

217 °C LabNetwork LN00196142

Experimental Gravity:

25 g/mL SynQuest 2617-1-15

0.978 g/mL Alfa Aesar A10525

0.988 g/mL SynQuest 2617-1-15

0.98 g/mL Fluorochem

0.98 g/l Fluorochem 242807
Experimental Refraction Index:

1.5143 Alfa Aesar A10525

Miscellaneous

Appearance:

colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
Stability:

Stable. Flammable. Incompatible with strong oxidizing agents, acids, bases, plastics. Oxford University Chemical Safety Data (No longer updated) More details

Safety:

CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10525

Irritant SynQuest 2617-1-15, 6868

Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details

Gas Chromatography

Retention Index (Kovats):

1327 (estimated with error: 57) NIST Spectra mainlib_134076, replib_164906, replib_229808

Retention Index (Normal Alkane):

1327 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1009149; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

1364 (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: 4 min; CAS no: 1009149; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, M.R.; Abd El-Aty, A.M.; Kim, I.S.; Shim, J.H., Determination of volatile flavor components in danggui cultivars by solvent free injection and hydrodistillation followed by gas chromatographic-mass spectrometric analysis, J. Chromatogr. A, 1116, 2006, 259-264.) NIST Spectra nist ri

Retention Index (Linear):

1355.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 333.16 K; CAS no: 1009149; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri

1365.7 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 333.16 K; CAS no: 1009149; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri

1366.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 393.16 K; CAS no: 1009149; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri

1372.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 393.16 K; CAS no: 1009149; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri

1373.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 333.16 K; CAS no: 1009149; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) NIST Spectra nist ri

1378.7 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 393.16 K; CAS no: 1009149; Active phase: Ultra-2; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 504, 1990, 269-278.) 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:	248.5±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	48.6±3.0 kJ/mol
Flash Point:	102.8±0.0 °C
Index of Refraction:	1.500
Molar Refractivity:	50.2±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.26
ACD/LogD (pH 5.5):	3.17
ACD/BCF (pH 5.5):	151.08
ACD/KOC (pH 5.5):	1263.26
ACD/LogD (pH 7.4):	3.17
ACD/BCF (pH 7.4):	151.08
ACD/KOC (pH 7.4):	1263.26
Polar Surface Area:	17 Å²
Polarizability:	19.9±0.5 10^-24cm³
Surface Tension:	34.0±3.0 dyne/cm
Molar Volume:	170.5±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) = 3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 246.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): 23.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0355 (Mean VP of Antoine & Grain methods)
 MP (exp database): -9.4 deg C
 BP (exp database): 245 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 137.3
 log Kow used: 3.15 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 203.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.30E-005 atm-m3/mole
 Group Method: 3.08E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.519E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.15 (KowWin est)
 Log Kaw used: -3.027 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.177
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9137
 Biowin2 (Non-Linear Model) : 0.9801
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1385 (weeks )
 Biowin4 (Primary Survey Model) : 3.8654 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5370
 Biowin6 (MITI Non-Linear Model): 0.6420
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1341
 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): 4.59 Pa (0.0344 mm Hg)
 Log Koa (Koawin est ): 6.177
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.54E-007 
 Octanol/air (Koa) model: 3.69E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.36E-005 
 Mackay model : 5.23E-005 
 Octanol/air (Koa) model: 2.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.4356 E-12 cm3/molecule-sec
 Half-Life = 1.268 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.216 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.8E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 303.7
 Log Koc: 2.482 

 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 = 0.883 (BCF = 7.64)
 log Kow used: 3.15 (estimated)

 Volatilization from Water:
 Henry LC: 3.08E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 25.51 hours (1.063 days)
 Half-Life from Model Lake : 385.1 hours (16.05 days)

 Removal In Wastewater Treatment:
 Total removal: 8.69 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.99 percent
 Total to Air: 1.56 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.41 30.4 1000 
 Water 23.4 360 1000 
 Soil 73.6 720 1000 
 Sediment 0.521 3.24e+003 0 
 Persistence Time: 458 hr

Click to predict properties on the Chemicalize site

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Valerophenone C11H14O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Stability:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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