Home Page Flashcards Tiglic acid, allyl ester C8H12O2 structure - Flashcards

Tiglic acid, allyl ester C8H12O2 structure – Flashcards

Flashcard maker : Alicia Bennett

Contents

Experimental Boiling Point:
Experimental Refraction Index:
Appearance:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₈H₁₂O₂
Average mass	140.180 Da
Density	0.9±0.1 g/cm³
Boiling Point	173.4±9.0 °C at 760 mmHg
Flash Point	60.0±0.0 °C
Molar Refractivity	40.5±0.3 cm³
Polarizability	16.1±0.5 10^-24cm³
Surface Tension	26.9±3.0 dyne/cm
Molar Volume	152.6±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  153 °C Food and Agriculture Organization of the United Nations 2-Propenyl trans-2-methyl-2-butenoate
- Experimental Refraction Index:
  
  1.451-1.454 Food and Agriculture Organization of the United Nations 2-Propenyl trans-2-methyl-2-butenoate
Miscellaneous
- Appearance:
  
  Colourless to pale yellow liquid with mild green fruity/green berry odour Food and Agriculture Organization of the United Nations 2-Propenyl trans-2-methyl-2-butenoate

Gas Chromatography

Retention Index (Kovats):

959 (estimated with error: 47) NIST Spectra mainlib_284938, replib_3700

Retention Index (Normal Alkane):

1002 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7493712; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

1022 (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: 7493712; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Isidorov, V.A.; Zenkevich, I.G.; Krajewska, U.; Dubis, E.N.; Jaroszynska, J.; Bal, K., Gas chromatographic analysis of essential oils with preliminary partition of components, Phytochem. Anal., 12, 2001, 87-90.) NIST Spectra nist ri

1370 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 7493712; 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):

1021 (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: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 7493712; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Isidorov, V.A.; Zenkevich, I.G.; Krajewska, U.; Dubis, E.N.; Jaroszynska, J.; Bal, K., Gas chromatographic analysis of essential oils with preliminary partition of components, Phytochem. Anal., 12, 2001, 87-90.) NIST Spectra nist ri

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

Density:	0.9±0.1 g/cm³
Boiling Point:	173.4±9.0 °C at 760 mmHg
Vapour Pressure:	1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization:	41.0±3.0 kJ/mol
Flash Point:	60.0±0.0 °C
Index of Refraction:	1.444
Molar Refractivity:	40.5±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.62
ACD/LogD (pH 5.5):	2.64
ACD/BCF (pH 5.5):	59.65
ACD/KOC (pH 5.5):	649.50
ACD/LogD (pH 7.4):	2.64
ACD/BCF (pH 7.4):	59.65
ACD/KOC (pH 7.4):	649.50
Polar Surface Area:	26 Å²
Polarizability:	16.1±0.5 10^-24cm³
Surface Tension:	26.9±3.0 dyne/cm
Molar Volume:	152.6±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) = 2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 169.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): -43.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.62 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 573.6
 log Kow used: 2.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1657.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.98E-004 atm-m3/mole
 Group Method: 3.97E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.209E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.53 (KowWin est)
 Log Kaw used: -1.914 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.444
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8550
 Biowin2 (Non-Linear Model) : 0.9939
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0296 (weeks )
 Biowin4 (Primary Survey Model) : 3.8744 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7138
 Biowin6 (MITI Non-Linear Model): 0.8187
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5807
 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): 196 Pa (1.47 mm Hg)
 Log Koa (Koawin est ): 4.444
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.53E-008 
 Octanol/air (Koa) model: 6.82E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.53E-007 
 Mackay model : 1.22E-006 
 Octanol/air (Koa) model: 5.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 58.4814 E-12 cm3/molecule-sec
 Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.195 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec
 Half-Life = 0.133 Days (at 7E11 mol/cm3)
 Half-Life = 3.200 Hrs
 Fraction sorbed to airborne particulates (phi): 8.89E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 66.63
 Log Koc: 1.824 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.607E-003 L/mol-sec
 Kb Half-Life at pH 8: 3.917 years 
 Kb Half-Life at pH 7: 39.173 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.251 (BCF = 17.81)
 log Kow used: 2.53 (estimated)

 Volatilization from Water:
 Henry LC: 0.000397 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.954 hours
 Half-Life from Model Lake : 131.5 hours (5.479 days)

 Removal In Wastewater Treatment:
 Total removal: 17.83 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.77 percent
 Total to Air: 14.97 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.477 1.85 1000 
 Water 25.7 360 1000 
 Soil 73.7 720 1000 
 Sediment 0.188 3.24e+003 0 
 Persistence Time: 304 hr

Click to predict properties on the Chemicalize site

Tiglic acid, allyl ester C8H12O2 structure – Flashcards

Experimental Boiling Point:

Experimental Refraction Index:

Appearance:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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