Home Page Flashcards Isopropyl caproate C9H18O2 structure - Flashcards

Isopropyl caproate C9H18O2 structure – Flashcards

Flashcard maker : Jamie Hutchinson

Contents

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

Molecular Formula	C₉H₁₈O₂
Average mass	158.238 Da
Density	0.9±0.1 g/cm³
Boiling Point	176.5±8.0 °C at 760 mmHg
Flash Point	59.4±8.3 °C
Molar Refractivity	45.5±0.3 cm³
Polarizability	18.0±0.5 10^-24cm³
Surface Tension	27.0±3.0 dyne/cm
Molar Volume	181.0±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  176 °C Food and Agriculture Organization of the United Nations Isopropyl hexanoate
  
  168 °C LabNetwork LN00221921
  
  2 °C / 34 mmHg (85.1379 °C / 760 mmHg)
  FooDB FDB020163
- Experimental Flash Point:
  
  54 °C LabNetwork LN00221921
- Experimental Refraction Index:
  
  1.405 Food and Agriculture Organization of the United Nations Isopropyl hexanoate
Miscellaneous
- Appearance:
  
  colourless liquid Food and Agriculture Organization of the United Nations Isopropyl hexanoate

Gas Chromatography

Retention Index (Kovats):

1019 (estimated with error: 47) NIST Spectra mainlib_232168, replib_160132, replib_5515, replib_279273, replib_285525

1022 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 80 C; CAS no: 2311468; Active phase: OV-101; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Horna, A.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. IV. Separation of homologous series of certain halogenopropyl esters of aliphatic carboxylic acids on OV-101, J. Chromatogr., 281, 1983, 299-303.) NIST Spectra nist ri

1039 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 2311468; Active phase: SE-30; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Haken, J.K.; Srisukh, D., Gas chromatography of homologous esters. XV. Molecular retention indices of aliphatic esters, J. Chromatogr., 219, 1981, 45-52.) NIST Spectra nist ri

1008 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 2311468; Active phase: SE-30; Substrate: Celaton (62-72 mesh); Data type: Kovats RI; Authors: Ashes, J.R.; Haken, J.K., Gas chromatography of homologous esters. VI. Structure-retention increments of aliphatic esters, J. Chromatogr., 101, 1974, 103-123., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 2311468; Active phase: SE-30; Data type: Kovats RI; Authors: Chretien, J.R.; Dubois, J-E., Topological Analysis: A Technique for the Physico-Chemical Exploitation of Retention Data in Gas-Liquid Chromatography, J. Chromatogr., 158, 1978, 43-56.) NIST Spectra nist ri

1020 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 2311468; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW (60-80 mesh); Data type: Kovats RI; Authors: Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d’esters aliphatiques satures. Relations retention-structure et prevision de la retention, Bull. Soc. Chim. Fr., , 1974, 1852-1856.) NIST Spectra nist ri

1018 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 2311468; Active phase: SE-30; Substrate: Celite 560; Data type: Kovats RI; Authors: Germaine, R.W.; Haken, J.K., Gas chromatography of homologous esters. Part 1. Simple aliphatic esters, J. Chromatogr., 43, 1969, 33-42.) NIST Spectra nist ri

1228 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 2311468; Active phase: Carbowax 20M; Substrate: Chromosorb WAW (60-80 mesh); Data type: Kovats RI; Authors: Chastrette, M.; Heintz, M.; Druilhe, A.; Lefort, D., Analyse chromatographique d’esters aliphatiques satures. Relations retention-structure et prevision de la retention, Bull. Soc. Chim. Fr., , 1974, 1852-1856.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1008 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2311468; Active phase: SE-30; Data type: Normal alkane RI; Authors: Liu, F.; Liang, Y.; Cao, C.; Zhou, N., QSPR study of GC retention indices for saturated esters on seven stationary phases based on novel topological indices, Talanta, 72, 2007, 1307-1315.) NIST Spectra nist ri

1021 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.6 mm; Column length: 200 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 220 C; CAS no: 2311468; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Dirinck, P.J.; de Pooter, H.L.; Willaert, G.A.; Schamp, N.M., Flavor quality of cultivated strawberries: the role of the sulfur compounds, J. Agric. Food Chem., 29, 1981, 316-321., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2311468; 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

1034 (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: 7 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 2311468; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Ramirez R.; Cava R., Volatile profiles of dry-cured meat products from three different Iberian x Duroc genotypes, J. Agric. Food Chem., 55, 2007, 1923-1931.) NIST Spectra nist ri

1019 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 190 C; End time: 5 min; CAS no: 2311468; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Azodanlou, R.; Darbellay, C.; Luisier, J.-L.; Villettaz, J.-C.; Amado, R., Quality assessment of strawberries (Fragaria species), J. Agric. Food Chem., 51, 2003, 715-721.) NIST Spectra nist ri

1040 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C(4min)=>2C/min=>130C=>4C/min=>250C; CAS no: 2311468; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Qian, M.; Reineccius, G., Potent aroma compounds in Parmigiano Reggiano cheese studied using a dynamic headspace (purge-trap) method, Flavour Fragr. J., 18, 2003, 252-259.) NIST Spectra nist ri

1223 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 2311468; 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

1236 (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: 2311468; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri

Retention Index (Linear):

1018 (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: 45 C; End T: 240 C; End time: 5 min; Start time: 13 min; CAS no: 2311468; Active phase: SPB-1; Carrier gas: He; Phase thickness: 4 um; Data type: Linear RI; Authors: Larrayoz, P.; Addis, M.; Gauch, R.; Bosset, J.O., Comparison of dynamic headspace and simultaneous distillation extraction techniques used for the analysis of the volatile components in three European PDO ewes milk cheeses, Int. Dairy J., 11, 2001, 911-926.) NIST Spectra nist ri

1026 (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: 3 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 2311468; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brat, P.; Brillouet, J.-M.; Reynes, M.; Cogat, P.-O.; Olle, D., Free volatile components of passion fruit puree obtained by flash vacuum-expansion, J. Agric. Food Chem., 48, 2000, 6210-6214.) NIST Spectra nist ri

1046 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 210 C; CAS no: 2311468; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Linear RI; Authors: Moio, L.; Addeo, F., Grana Padano cheese aroma, J. Dairy Res., 65, 1998, 317-333.) 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:	176.5±8.0 °C at 760 mmHg
Vapour Pressure:	1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization:	41.3±3.0 kJ/mol
Flash Point:	59.4±8.3 °C
Index of Refraction:	1.417
Molar Refractivity:	45.5±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	3.18
ACD/LogD (pH 5.5):	3.10
ACD/BCF (pH 5.5):	134.47
ACD/KOC (pH 5.5):	1162.17
ACD/LogD (pH 7.4):	3.10
ACD/BCF (pH 7.4):	134.47
ACD/KOC (pH 7.4):	1162.17
Polar Surface Area:	26 Å²
Polarizability:	18.0±0.5 10^-24cm³
Surface Tension:	27.0±3.0 dyne/cm
Molar Volume:	181.0±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) = 3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 178.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): -32.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.04 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 117.8
 log Kow used: 3.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 242.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.60E-004 atm-m3/mole
 Group Method: 1.47E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.838E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.25 (KowWin est)
 Log Kaw used: -1.406 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.656
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9548
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2880 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1175 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7333
 Biowin6 (MITI Non-Linear Model): 0.8889
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3896
 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): 126 Pa (0.947 mm Hg)
 Log Koa (Koawin est ): 4.656
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.38E-008 
 Octanol/air (Koa) model: 1.11E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.58E-007 
 Mackay model : 1.9E-006 
 Octanol/air (Koa) model: 8.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.9369 E-12 cm3/molecule-sec
 Half-Life = 1.348 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.172 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.38E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 114.9
 Log Koc: 2.060 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.710E-002 L/mol-sec
 Kb Half-Life at pH 8: 170.326 days 
 Kb Half-Life at pH 7: 4.663 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.800 (BCF = 63.03)
 log Kow used: 3.25 (estimated)

 Volatilization from Water:
 Henry LC: 0.00147 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.785 hours
 Half-Life from Model Lake : 124.9 hours (5.206 days)

 Removal In Wastewater Treatment:
 Total removal: 41.81 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 6.79 percent
 Total to Air: 34.92 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.79 32.4 1000 
 Water 22.2 208 1000 
 Soil 70.6 416 1000 
 Sediment 0.427 1.87e+003 0 
 Persistence Time: 234 hr

Click to predict properties on the Chemicalize site

Isopropyl caproate C9H18O2 structure – Flashcards

Experimental Boiling Point:

Experimental Flash Point:

Experimental Refraction Index:

Appearance:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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