Home Page Flashcards Phenethyl isobutyrate C12H16O2 structure - Flashcards

Phenethyl isobutyrate C12H16O2 structure – Flashcards

Flashcard maker : Kevin Stewart

Contents

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

Molecular Formula	C₁₂H₁₆O₂
Average mass	192.254 Da
Density	1.0±0.1 g/cm³
Boiling Point	264.0±9.0 °C at 760 mmHg
Flash Point	108.3±0.0 °C
Molar Refractivity	56.1±0.3 cm³
Polarizability	22.2±0.5 10^-24cm³
Surface Tension	34.3±3.0 dyne/cm
Molar Volume	192.1±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Boiling Point:

265 °C Food and Agriculture Organization of the United Nations 2-Phenylethyl 2-methylpropanoate

230 °C Food and Agriculture Organization of the United Nations 2-Phenylethyl isobutyrate

250 °C (Literature) LabNetwork LN00193577

230 °C FooDB FDB013620

Experimental Flash Point:

108 °C LabNetwork LN00193577

Experimental Refraction Index:

1.491-1.496 Food and Agriculture Organization of the United Nations 2-Phenylethyl 2-methylpropanoate

1.485-1.49 Food and Agriculture Organization of the United Nations 2-Phenylethyl isobutyrate

20 FooDB FDB013620

Miscellaneous

Appearance:

Colourless oily liqud; honey, rose-like odour Food and Agriculture Organization of the United Nations 2-Phenylethyl 2-methylpropanoate

Colourless to slighty yellow liquid; fruity-rosy odour Food and Agriculture Organization of the United Nations 2-Phenylethyl isobutyrate

Gas Chromatography

Retention Index (Kovats):

1394 (estimated with error: 47) NIST Spectra mainlib_8332, replib_249868

1375 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 150 C; CAS no: 103480; Active phase: SE-30; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D., Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation, J. Chromatogr., 848, 1999, 215-227.) NIST Spectra nist ri

1375.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 103480; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri

1395 (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: 4 K/min; Start T: 60 C; End T: 200 C; End time: 30 min; CAS no: 103480; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Gauvin, A.; Lecomte, H.; Smadja, J., Comparative investigations of the essential oils of two scented geranium (Pelargonium spp.) cultivars grown on Reunion Island, Flavour Fragr. J., 19, 2004, 455-460.) NIST Spectra nist ri

1900 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 150 C; CAS no: 103480; Active phase: Carbowax 20M; Phase thickness: 0.45 um; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D.; Zarna, N., Temperature dependence of the retention index for perfumery compounds on two carbowax-20M glass capillary columns with different film thickness. 2, Rev. Roum. Chim., 44(7), 1999, 665-675.) NIST Spectra nist ri

1883 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 200 C; End time: 20 min; Start time: 5 min; CAS no: 103480; Active phase: Supelcowax-10; Carrier gas: He; Data type: Kovats RI; Authors: Wong, K.C.; Teng, Y.E., Volatile Components of Mimusops elengi L. Flowers, J. Essent. Oil Res., 6, 1994, 453-458.) NIST Spectra nist ri

1935 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 103480; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Gas chromatographic–mass spectrometric investigation of hop aroma constituents in beer, J. Agric. Food Chem., 26(6), 1978, 1422-1426.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1368 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 230 C; CAS no: 103480; Active phase: ZB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctulatus), Flavour Fragr. J., 18, 2003, 510-514., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 230 C; CAS no: 103480; Active phase: ZB-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mierendorff, H.-G.; Stahl-Biskup, E.; Posthumus, M.A.; van Beek, T.A., Composition of commercial Cape chamomile oil (Eriocephalus punctuatus / Eriocephalus tenuifolius), 2008.) NIST Spectra nist ri

1371 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 2 min; CAS no: 103480; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Audino, P.G.; Alzogaray, R.A.; Vassena, C.; Masuh, H.; Fontan, A.; Gatti, P.; Martinez, A.; Camps, F.; Cork, A.; Zerba, E., Volatile compounds secreted by Brindley’s glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds, Journal of Vector Ecology, 32(1), 2007, 75-82.) NIST Spectra nist ri

1380.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 65 C; End T: 280 C; End time: 30 min; Start time: 10 min; CAS no: 103480; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Joulain, D.; Casazza, A.; Laurent, R.; Portier, D.; Guillamon, N.; Pandya, R.; Le, M.; Viljoen, A., Volatile flavor constituents of fruits from Southern Africa: mobola plum (Parinari curatellifolia), J. Agric. Food Chem., 52, 2004, 2322-2325.) NIST Spectra nist ri

1374 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 103480; 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

1875 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 2 min; CAS no: 103480; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Audino, P.G.; Alzogaray, R.A.; Vassena, C.; Masuh, H.; Fontan, A.; Gatti, P.; Martinez, A.; Camps, F.; Cork, A.; Zerba, E., Volatile compounds secreted by Brindley’s glands of adult Triatoma infestans: identification and biological activity of previously unidentified compounds, Journal of Vector Ecology, 32(1), 2007, 75-82.) NIST Spectra nist ri

1855 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 103480; 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

1896 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C (10min) => 4C/min => 220C (10min) => 1C/min => 240C; CAS no: 103480; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Baser, K.H.C.; Yildiz, B.; Bahcecioglu, Z., Composition of the essential oils of six endemic Salvia spp. from Turkey, Flavour Fragr. J., 18, 2003, 116-121., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 103480; Active phase: Innowax; Carrier gas: He; Data type: Normal alkane RI; Authors: Suleimenov, E.M.; Atazharova, G.A.; Demirchi, B.; Baser, K.H.C.; Adekenov, S.M., Essential oil composition of Artemisia Lercheana and A. Sieversiana of Kazakhstan flora, in Recent problems of development of new medicines of natural origin, Proceedings of symposium, St.Petersburg – Pushkin, 2003, 382-385.) NIST Spectra nist ri

1877 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 103480; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile chemicals identified in extracts from leaves of Japanese mugwort (Artemisia princeps Pamp.), J. Agric. Food Chem., 48, 2000, 3463-3469.) NIST Spectra nist ri

1916 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 190 C; Start time: 5 min; CAS no: 103480; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lopez, R.; Ferreira, V.; Hernandez, P.; Cacho, J.F., Identification of impact odorants of young red wines made with Merlot, Cabernet Sauvignon and Grenache grape varieties: a comparative study, J. Sci. Food Agric., 79, 1999, 1461-1467.) NIST Spectra nist ri

1850 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 103480; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Kawakami, M.; Ganguly, S.N.; Banerjee, J.; Kobayashi, A., Aroma composition of oolong tea and black tea by brewed extraction method and characterizing compounds of Darjeeling tea aroma, J. Agric. Food Chem., 43, 1995, 200-207.) NIST Spectra nist ri

Retention Index (Linear):

1375 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 13 min; CAS no: 103480; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Raina, V.K.; Kumar, A.; Srivastava, S.K.; Syamsundar, K.V.; Kahol, A.P., Essential oil composition of ‘kewda’ (Pandanus odoratissimus) from India, Flavour Fragr. J., 19, 2004, 434-436.) NIST Spectra nist ri

1400 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 22 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; CAS no: 103480; Active phase: SE-30; Carrier gas: N2; Phase thickness: 1.0 um; Data type: Linear RI; Authors: de Frutos, M.; Sanz, J.; Martinez-Castro, I., Characterization of artisanal cheeses by GC and GC/MS analysis of their medium volatility (SDE) fraction, J. Agric. Food Chem., 39(3), 1991, 524-530.) NIST Spectra nist ri

1396 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; End time: 60 min; CAS no: 103480; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rout, P.K.; Rao, Y.R.; Sree., A.; Naik, S.N., Composition of essential oil, concrete, absolute, wax and headspace volatiles of Murrarya paniculata (Linn.) Jack flowers, Flavour Fragr. J., 22, 2007, 352-357.) 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:	264.0±9.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	50.2±3.0 kJ/mol
Flash Point:	108.3±0.0 °C
Index of Refraction:	1.495
Molar Refractivity:	56.1±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	0

ACD/LogP:	3.18
ACD/LogD (pH 5.5):	3.24
ACD/BCF (pH 5.5):	169.64
ACD/KOC (pH 5.5):	1372.45
ACD/LogD (pH 7.4):	3.24
ACD/BCF (pH 7.4):	169.64
ACD/KOC (pH 7.4):	1372.45
Polar Surface Area:	26 Å²
Polarizability:	22.2±0.5 10^-24cm³
Surface Tension:	34.3±3.0 dyne/cm
Molar Volume:	192.1±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) = 3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 258.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 21.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0272 (Mean VP of Antoine & Grain methods)
 BP (exp database): 250 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 51.02
 log Kow used: 3.48 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 44.104 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.31E-005 atm-m3/mole
 Group Method: 1.02E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.349E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.48 (KowWin est)
 Log Kaw used: -2.869 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.349
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0130
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8617 (weeks )
 Biowin4 (Primary Survey Model) : 3.7357 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4689
 Biowin6 (MITI Non-Linear Model): 0.5662
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3282
 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): 3.55 Pa (0.0266 mm Hg)
 Log Koa (Koawin est ): 6.349
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.46E-007 
 Octanol/air (Koa) model: 5.48E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.06E-005 
 Mackay model : 6.77E-005 
 Octanol/air (Koa) model: 4.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.7680 E-12 cm3/molecule-sec
 Half-Life = 1.220 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.639 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.91E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 752
 Log Koc: 2.876 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.390E-002 L/mol-sec
 Kb Half-Life at pH 8: 148.827 days 
 Kb Half-Life at pH 7: 4.075 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.980 (BCF = 95.53)
 log Kow used: 3.48 (estimated)

 Volatilization from Water:
 Henry LC: 1.02E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 81 hours (3.375 days)
 Half-Life from Model Lake : 1000 hours (41.66 days)

 Removal In Wastewater Treatment:
 Total removal: 13.05 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 12.37 percent
 Total to Air: 0.50 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.13 29.3 1000 
 Water 23.8 360 1000 
 Soil 73 720 1000 
 Sediment 1.01 3.24e+003 0 
 Persistence Time: 472 hr

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