2-Phenylethyl formate C9H10O2 structure

C9H10O2 structure
Molecular Formula C9H10O2
Average mass 150.174 Da
Density 1.1±0.1 g/cm3
Boiling Point 235.3±19.0 °C at 760 mmHg
Flash Point 119.1±12.1 °C
Molar Refractivity 42.4±0.3 cm3
Polarizability 16.8±0.5 10-24cm3
Surface Tension 37.4±3.0 dyne/cm
Molar Volume 142.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid; colourless to slightly yellow liquid; powerful, green-herbaceous, rosy odour Food and Agriculture Organization of the United Nations 2-Phenylethyl formate
  • Gas Chromatography
    • Retention Index (Kovats):

      1257 (estimated with error: 89) NIST Spectra mainlib_21469, replib_235026
    • Retention Index (Normal Alkane):

      1156 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 104621; 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
      1149 (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: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 104621; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M., Identification of some ester compounds in bourbon vanilla beans, Lebensm. Wiss. Technol., 30(4), 1997, 429-431.) NIST Spectra nist ri
      1178 (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: 2 K/min; Start T: 60 C; End T: 200 C; End time: 60 min; CAS no: 104621; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rout, P.K.; Naik, S.N.; Rao, Y.R., Composition of the concrete, absolute, headspace and essential oil of the flowers of Michelia champaca Linn., Flavour Fragr. J., 21, 2006, 906-911.) NIST Spectra nist ri
      1176 (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: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 104621; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1752 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 104621; 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
      1773 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 45C(5min)=> 20C/min => 100C(1min)=> 3C/min => 190C(40min); CAS no: 104621; Active phase: Nukol; Carrier gas: N2; Data type: Normal alkane RI; Authors: Lopez, M.G.; Dufour, J.P., Chapter 6. Tequilas: charm analysis of Blanco, Teposado, and Anejo tequilas, Am. Chem. Soc. Symp. Ser., 782, 2001, 62-72.) NIST Spectra nist ri
      1768 (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; CAS no: 104621; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wei, A.; Mura, K.; Shibamoto, T., Antioxidative activity of volatile chemicals extracted from beer, J. Agric. Food Chem., 49, 2001, 4097-4101.) NIST Spectra nist ri
      1768.1 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) =>1C/min =>200C=>20C/min =>210C; CAS no: 104621; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garcia, D.D.L.C.; Reichenbacher, M.; Danzer, K.; Hurlbeck, C.; Bartzsch, C.; Feller, K.-H., Investigations on wine bouquet components by solid-phase microextraction-capillary gas chromatography (SPME-CGC) using different fibers, J. Hi. Res. Chromatogr., 20, 1997, 665-668.) NIST Spectra nist ri
      1784 (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: 104621; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M., Identification of some ester compounds in bourbon vanilla beans, Lebensm. Wiss. Technol., 30(4), 1997, 429-431.) NIST Spectra nist ri
      1806 (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: 40 C; End T: 200 C; End time: 30 min; Start time: 3 min; CAS no: 104621; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, K.C.; Lai, F.Y., Volatile constituents from the fruits of four Syzygium species grown in Malaysia, Flavour Fragr. J., 11, 1996, 61-66.) NIST Spectra nist ri
      1750 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 104621; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A.; Kator, K., Volatile constituents of Rooibos tea (Aspalathus linearis) as affected by extraction process, J. Agric. Food Chem., 41(4), 1993, 633-636.) NIST Spectra nist ri
    • Retention Index (Linear):

      1156 (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: 104621; 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
      1138.5 (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: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 104621; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1141.9 (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: 2 K/min; Start T: 50 C; End T: 300 C; CAS no: 104621; Active phase: DB-1; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1750 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 104621; Active phase: Stabilwax; Carrier gas: N2; Phase thickness: 1 um; Data type: Linear RI; Authors: Fang, Y.; Qian, M., Aroma compounds in Oregon Pinot Noir wine determined by aroma extract dilution analysis (AEDA), Flavour Fragr. J., 20, 2005, 22-29.) NIST Spectra nist ri
      1775 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 104621; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) NIST Spectra nist ri
      1778.7 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 240 C; CAS no: 104621; Active phase: DB-Wax; Data type: Linear RI; Authors: Chang, L.P.; Sheng, L.S.; Yang, M.Z.; An, D.K., Retention index of essential oil in temperature-programmed capillary column gas chromatography, Acta Pharm. Sin., 24(11), 1989, 847-852.) 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: 235.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 119.1±12.1 °C
Index of Refraction: 1.507
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.06
ACD/KOC (pH 5.5): 242.50
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.06
ACD/KOC (pH 7.4): 242.50
Polar Surface Area: 26 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 142.4±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) = 2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 217.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): 8.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.15 (Mean VP of Antoine & Grain methods)
 BP (exp database): 94 @ 9 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1413
 log Kow used: 2.02 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 510.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.57E-005 atm-m3/mole
 Group Method: 5.73E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.098E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.02 (KowWin est)
 Log Kaw used: -2.979 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.999
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0330
 Biowin2 (Non-Linear Model) : 0.9993
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9547 (weeks )
 Biowin4 (Primary Survey Model) : 3.7964 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6439
 Biowin6 (MITI Non-Linear Model): 0.8237
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6532
 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): 18.5 Pa (0.139 mm Hg)
 Log Koa (Koawin est ): 4.999
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.62E-007 
 Octanol/air (Koa) model: 2.45E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.85E-006 
 Mackay model : 1.29E-005 
 Octanol/air (Koa) model: 1.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.8320 E-12 cm3/molecule-sec
 Half-Life = 1.366 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.388 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.4E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 159.5
 Log Koc: 2.203 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.828E+001 L/mol-sec
 Kb Half-Life at pH 8: 10.532 hours 
 Kb Half-Life at pH 7: 4.388 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.859 (BCF = 7.228)
 log Kow used: 2.02 (estimated)

 Volatilization from Water:
 Henry LC: 5.73E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 126.5 hours (5.27 days)
 Half-Life from Model Lake : 1482 hours (61.77 days)

 Removal In Wastewater Treatment:
 Total removal: 2.58 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.16 percent
 Total to Air: 0.32 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.62 32.8 1000 
 Water 31 360 1000 
 Soil 66.3 720 1000 
 Sediment 0.112 3.24e+003 0 
 Persistence Time: 424 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 217.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): 8.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.15 (Mean VP of Antoine & Grain methods)
 BP (exp database): 94 @ 9 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1413
 log Kow used: 2.02 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 510.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.57E-005 atm-m3/mole
 Group Method: 5.73E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.098E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.02 (KowWin est)
 Log Kaw used: -2.979 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.999
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0330
 Biowin2 (Non-Linear Model) : 0.9993
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9547 (weeks )
 Biowin4 (Primary Survey Model) : 3.7964 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6439
 Biowin6 (MITI Non-Linear Model): 0.8237
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6532
 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): 18.5 Pa (0.139 mm Hg)
 Log Koa (Koawin est ): 4.999
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.62E-007 
 Octanol/air (Koa) model: 2.45E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.85E-006 
 Mackay model : 1.29E-005 
 Octanol/air (Koa) model: 1.96E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.8320 E-12 cm3/molecule-sec
 Half-Life = 1.366 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.388 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.4E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 159.5
 Log Koc: 2.203 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.828E+001 L/mol-sec
 Kb Half-Life at pH 8: 10.532 hours 
 Kb Half-Life at pH 7: 4.388 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.859 (BCF = 7.228)
 log Kow used: 2.02 (estimated)

 Volatilization from Water:
 Henry LC: 5.73E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 126.5 hours (5.27 days)
 Half-Life from Model Lake : 1482 hours (61.77 days)

 Removal In Wastewater Treatment:
 Total removal: 2.58 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.16 percent
 Total to Air: 0.32 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.62 32.8 1000 
 Water 31 360 1000 
 Soil 66.3 720 1000 
 Sediment 0.112 3.24e+003 0 
 Persistence Time: 424 hr




 

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