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Valerolactone C5H8O2 structure – Flashcards

Flashcard maker : Jacoby Flores

Contents

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

Molecular Formula	C₅H₈O₂
Average mass	100.116 Da
Density	1.1±0.1 g/cm³
Boiling Point	218.0±8.0 °C at 760 mmHg
Flash Point	100.0±0.0 °C
Molar Refractivity	24.8±0.3 cm³
Polarizability	9.8±0.5 10^-24cm³
Surface Tension	33.5±3.0 dyne/cm
Molar Volume	94.0±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

-13–12 °C Alfa Aesar

-13 °C Jean-Claude Bradley Open Melting Point Dataset 6763

-13–12 °C Alfa Aesar L04794

-13 °C SynQuest 68091, 2H25-1-X4

-13–12 °C (Literature) LabNetwork LN00010004

Experimental Boiling Point:

58-60 deg C / 0.5 mm (284.2357-287.479 °C / 760 mmHg)
Alfa Aesar

58-60 °C / 0.5 mm (284.2357-287.479 °C / 760 mmHg)
Alfa Aesar L04794

58-60 °C / 0.5 mmHg (284.2357-287.479 °C / 760 mmHg)
SynQuest 68091, 2H25-1-X4

226-229 °C (Literature) LabNetwork LN00010004

Experimental Flash Point:

112 °C Alfa Aesar

112 °C Alfa Aesar

112 °F (44.4444 °C)
Alfa Aesar L04794

112 °C SynQuest 68091, 2H25-1-X4

107 °C LabNetwork LN00010004
Experimental Gravity:

1.056 g/mL Alfa Aesar L04794

1.056 g/mL SynQuest 2H25-1-X4

1.108-1.112 g/l Fluorochem 448260
Experimental Refraction Index:

1.458 Alfa Aesar L04794

1.458 SynQuest 68091, 2H25-1-X4

Miscellaneous

Safety:

26-39 Alfa Aesar L04794

41 Alfa Aesar L04794

Danger Alfa Aesar L04794

Danger Biosynth W-105654

GHS05 Biosynth W-105654

H318 Alfa Aesar L04794

H318 Biosynth W-105654

Irritant/Corrosive/Keep Cold SynQuest 2H25-1-X4, 68091

P280; P305+P351+P338 Biosynth W-105654

P280-P305+P351+P338-P310 Alfa Aesar L04794

WARNING: Irritates lungs, eyes, skin Alfa Aesar L04794

Gas Chromatography

Retention Index (Kovats):

945 (estimated with error: 47) NIST Spectra mainlib_151343, replib_233914, replib_107336

Retention Index (Normal Alkane):

991 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 3 min at 5 C; 5 – 50 C at 3 deg/min; 50 – 220 C at 5 deg/min; CAS no: 542289; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 643, 1993, 55-69., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 542289; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri

1730 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 542289; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

Retention Index (Linear):

1010 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 542289; Active phase: DB-1; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. & P.), J. Agric. Food Chem., 54, 2006, 509-516.) NIST Spectra nist ri

954 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>4C/min =>220C=>20C/min =>280C; CAS no: 542289; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Andrade, M.S.; Sampaio, T.S.; Nogueira, P.C.L.; Ribeiro, A.S.; Bittrich, V.; Amaral, M.C.E., Volatile compounds of the leaves, flowers and fruits of Kielmeyera rugosa Choisy (Clusiaceae), Flavour Fragr. J., 22, 2007, 49-52.) NIST Spectra nist ri

1780 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 4 min; CAS no: 542289; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. & P.), J. Agric. Food Chem., 54, 2006, 509-516.) NIST Spectra nist ri

1784 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 542289; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 37(2), 1989, 421-425.) NIST Spectra nist ri

1785 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 3 min; CAS no: 542289; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 37(2), 1989, 421-425.) 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:	218.0±8.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization:	45.4±3.0 kJ/mol
Flash Point:	100.0±0.0 °C
Index of Refraction:	1.440
Molar Refractivity:	24.8±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	-0.20
ACD/LogD (pH 5.5):	-0.08
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	21.61
ACD/LogD (pH 7.4):	-0.08
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	21.61
Polar Surface Area:	26 Å²
Polarizability:	9.8±0.5 10^-24cm³
Surface Tension:	33.5±3.0 dyne/cm
Molar Volume:	94.0±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) = 0.19
 Log Kow (Exper. database match) = -0.35
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 199.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): -31.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.138 (Mean VP of Antoine & Grain methods)
 MP (exp database): -12.5 deg C
 BP (exp database): 219 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.326e+005
 log Kow used: -0.35 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 31779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.36E-004 atm-m3/mole
 Group Method: 2.56E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.816E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.35 (exp database)
 Log Kaw used: -2.255 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.905
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8741
 Biowin2 (Non-Linear Model) : 0.9966
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1181 (weeks )
 Biowin4 (Primary Survey Model) : 3.9323 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8369
 Biowin6 (MITI Non-Linear Model): 0.9538
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5279
 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): 17.1 Pa (0.128 mm Hg)
 Log Koa (Koawin est ): 1.905
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.76E-007 
 Octanol/air (Koa) model: 1.97E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.35E-006 
 Mackay model : 1.41E-005 
 Octanol/air (Koa) model: 1.58E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.0203 E-12 cm3/molecule-sec
 Half-Life = 2.131 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.566 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.02E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.16
 Log Koc: 1.119 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.35 (expkow database)

 Volatilization from Water:
 Henry LC: 2.56E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 23.91 hours
 Half-Life from Model Lake : 344.7 hours (14.36 days)

 Removal In Wastewater Treatment:
 Total removal: 3.22 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.73 percent
 Total to Air: 1.39 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.89 51.1 1000 
 Water 46.9 360 1000 
 Soil 47.1 720 1000 
 Sediment 0.0862 3.24e+003 0 
 Persistence Time: 311 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.19
 Log Kow (Exper. database match) = -0.35
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 199.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): -31.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.138 (Mean VP of Antoine & Grain methods)
 MP (exp database): -12.5 deg C
 BP (exp database): 219 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.326e+005
 log Kow used: -0.35 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 31779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.36E-004 atm-m3/mole
 Group Method: 2.56E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.816E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.35 (exp database)
 Log Kaw used: -2.255 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 1.905
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8741
 Biowin2 (Non-Linear Model) : 0.9966
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1181 (weeks )
 Biowin4 (Primary Survey Model) : 3.9323 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8369
 Biowin6 (MITI Non-Linear Model): 0.9538
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5279
 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): 17.1 Pa (0.128 mm Hg)
 Log Koa (Koawin est ): 1.905
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.76E-007 
 Octanol/air (Koa) model: 1.97E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.35E-006 
 Mackay model : 1.41E-005 
 Octanol/air (Koa) model: 1.58E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.0203 E-12 cm3/molecule-sec
 Half-Life = 2.131 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.566 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.02E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.16
 Log Koc: 1.119 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.35 (expkow database)

 Volatilization from Water:
 Henry LC: 2.56E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 23.91 hours
 Half-Life from Model Lake : 344.7 hours (14.36 days)

 Removal In Wastewater Treatment:
 Total removal: 3.22 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.73 percent
 Total to Air: 1.39 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.89 51.1 1000 
 Water 46.9 360 1000 
 Soil 47.1 720 1000 
 Sediment 0.0862 3.24e+003 0 
 Persistence Time: 311 hr

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Valerolactone C5H8O2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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