Home Page Flashcards Allyl caproate C9H16O2 structure - Flashcards

Allyl caproate C9H16O2 structure – Flashcards

Flashcard maker : Emily Kemp

Contents

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

Molecular Formula	C₉H₁₆O₂
Average mass	156.222 Da
Density	0.9±0.1 g/cm³
Boiling Point	186.0±0.0 °C at 760 mmHg
Flash Point	66.1±0.0 °C
Molar Refractivity	45.2±0.3 cm³
Polarizability	17.9±0.5 10^-24cm³
Surface Tension	28.0±3.0 dyne/cm
Molar Volume	175.7±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  185 °C Food and Agriculture Organization of the United Nations 2-Propenyl hexanoate
  
  75-76 °C (Literature) LabNetwork LN00235836
  
  15 °C / 75 mmHg (79.9889 °C / 760 mmHg)
  FooDB FDB019922
- Experimental Flash Point:
  
  151 °C LabNetwork LN00235836
- Experimental Gravity:
  
  20 g/mL Merck Millipore 2233
  
  20 g/l Merck Millipore 2233, 814990
- Experimental Refraction Index:
  
  1.422-1.426 Food and Agriculture Organization of the United Nations 2-Propenyl hexanoate
  
  20 FooDB FDB019922
Miscellaneous
- Appearance:
  
  Colourless to light yellow stable mobile liquid with fatty-fruity pineapple odour Food and Agriculture Organization of the United Nations 2-Propenyl hexanoate

Gas Chromatography

Retention Index (Kovats):

1073 (estimated with error: 47) NIST Spectra mainlib_228456, replib_279281, replib_159210

1056 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 123682; Active phase: SE-30; Substrate: Celite 560 silanized; Data type: Kovats RI; Authors: Allen, I.D.; Haken, J.K., Gas chromatography of homologous esters. Part IV. Influence of stationary phase polarity on retention of unsaturated esters, J. Chromatogr., 51, 1970, 415-422.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1057 (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: 5 K/min; Start T: 30 C; End T: 210 C; CAS no: 123682; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T., A new approach to estimate the in-mouth release characteristics of odorants in chewing gum, Food Science and Technology Research, 14(3), 2008, 269-276., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 123682; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

1065 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 123682; Active phase: OV-101; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 123682; 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

1371 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 210 C; CAS no: 123682; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T., A new approach to estimate the in-mouth release characteristics of odorants in chewing gum, Food Science and Technology Research, 14(3), 2008, 269-276.) NIST Spectra nist ri

1356 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 80 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 170 C; CAS no: 123682; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Egolf, L.M.; Jurs, P.C., Quantitative structure-retention and structure-odor intensity relationships for a diverse group of odor-active compounds, Anal. Chem., 65, 1993, 3119-3126., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 123682; 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):

1061 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 123682; Active phase: ZB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Herbrand K.; Hammerschmidt F.J.; Brennecke S.; Liebig M.; Losing G.; Schmidt C.O.; Gatfield I.; Krammer G.; Bertram H.J., Identification of allyl esters in garlic cheese, J. Agric. Food Chem., 55, 2007, 7874-7878.) NIST Spectra nist ri

1062 (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: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 123682; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 123682; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri

1080 (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: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 123682; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri

1370 (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: 240 C; CAS no: 123682; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Herbrand K.; Hammerschmidt F.J.; Brennecke S.; Liebig M.; Losing G.; Schmidt C.O.; Gatfield I.; Krammer G.; Bertram H.J., Identification of allyl esters in garlic cheese, J. Agric. Food Chem., 55, 2007, 7874-7878.) NIST Spectra nist ri

1358 (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: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 123682; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882.) NIST Spectra nist ri

1360 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Packed; Heat rate: 4.6 K/min; Start T: 75 C; End T: 228 C; CAS no: 123682; Active phase: Carbowax 20M; Substrate: Celite 545; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) 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:	186.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.7±0.3 mmHg at 25°C
Enthalpy of Vaporization:	42.2±3.0 kJ/mol
Flash Point:	66.1±0.0 °C
Index of Refraction:	1.429
Molar Refractivity:	45.2±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	3.12
ACD/LogD (pH 5.5):	3.36
ACD/BCF (pH 5.5):	208.96
ACD/KOC (pH 5.5):	1593.36
ACD/LogD (pH 7.4):	3.36
ACD/BCF (pH 7.4):	208.96
ACD/KOC (pH 7.4):	1593.36
Polar Surface Area:	26 Å²
Polarizability:	17.9±0.5 10^-24cm³
Surface Tension:	28.0±3.0 dyne/cm
Molar Volume:	175.7±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) = 3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 189.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): -22.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.721 (Mean VP of Antoine & Grain methods)
 BP (exp database): 186 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 136.1
 log Kow used: 3.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 147.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.15E-004 atm-m3/mole
 Group Method: 6.43E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.089E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.18 (KowWin est)
 Log Kaw used: -1.534 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.714
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9558
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2925 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1204 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8572
 Biowin6 (MITI Non-Linear Model): 0.9379
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5200
 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): 87.5 Pa (0.656 mm Hg)
 Log Koa (Koawin est ): 4.714
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.43E-008 
 Octanol/air (Koa) model: 1.27E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.24E-006 
 Mackay model : 2.74E-006 
 Octanol/air (Koa) model: 1.02E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.2927 E-12 cm3/molecule-sec
 Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.975 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 1.99E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 137.1
 Log Koc: 2.137 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec
 Kb Half-Life at pH 8: 44.625 days 
 Kb Half-Life at pH 7: 1.222 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.751 (BCF = 56.38)
 log Kow used: 3.18 (estimated)

 Volatilization from Water:
 Henry LC: 0.000643 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.414 hours
 Half-Life from Model Lake : 131.1 hours (5.464 days)

 Removal In Wastewater Treatment:
 Total removal: 27.09 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 6.58 percent
 Total to Air: 20.40 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.52 5.9 1000 
 Water 22.9 208 1000 
 Soil 75.1 416 1000 
 Sediment 0.391 1.87e+003 0 
 Persistence Time: 239 hr

Click to predict properties on the Chemicalize site

Allyl caproate C9H16O2 structure – Flashcards

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards