Isopropyl valerate C8H16O2 structure

C8H16O2 structure
Molecular Formula C8H16O2
Average mass 144.211 Da
Density 0.9±0.1 g/cm3
Boiling Point 156.3±8.0 °C at 760 mmHg
Flash Point 46.7±8.3 °C
Molar Refractivity 40.8±0.3 cm3
Polarizability 16.2±0.5 10-24cm3
Surface Tension 26.3±3.0 dyne/cm
Molar Volume 164.4±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      920 (estimated with error: 47) NIST Spectra mainlib_282359, replib_4079, replib_160095
      924 (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: 18362975; 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
      936 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 18362975; 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
      915 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 18362975; 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: 18362975; 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
      919 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 18362975; 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
      921 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 18362975; 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
      1135 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 18362975; 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):

      915 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18362975; 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
      924 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18362975; 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
      1125 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 18362975; 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
      1137.3 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; Start time: 4 min; CAS no: 18362975; Active phase: CP-WAX 57CB; Carrier gas: He; Phase thickness: 1.3 um; Data type: Normal alkane RI; Authors: Maciel, M.I.; Hansen, T.J.; Aldinger, S.B.; Labows, J.N., Flavor chemistry of cashew apple juice, J. Agric. Food Chem., 34(5), 1986, 923-927.) 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: 156.3±8.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 46.7±8.3 °C
Index of Refraction: 1.411
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.51
ACD/KOC (pH 5.5): 492.37
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.51
ACD/KOC (pH 7.4): 492.37
Polar Surface Area: 26 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 164.4±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) = 2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 157.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -43.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.88 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 356.7
 log Kow used: 2.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 759.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.23E-004 atm-m3/mole
 Group Method: 1.04E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.532E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.76 (KowWin est)
 Log Kaw used: -1.529 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.289
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9615
 Biowin2 (Non-Linear Model) : 0.9990
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3190 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1377 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7256
 Biowin6 (MITI Non-Linear Model): 0.8865
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3636
 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): 351 Pa (2.63 mm Hg)
 Log Koa (Koawin est ): 4.289
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.56E-009 
 Octanol/air (Koa) model: 4.78E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.09E-007 
 Mackay model : 6.84E-007 
 Octanol/air (Koa) model: 3.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.5238 E-12 cm3/molecule-sec
 Half-Life = 1.640 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.674 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.97E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 62.3
 Log Koc: 1.794 

 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 = 1.421 (BCF = 26.39)
 log Kow used: 2.76 (estimated)

 Volatilization from Water:
 Henry LC: 0.00104 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.902 hours
 Half-Life from Model Lake : 121.4 hours (5.06 days)

 Removal In Wastewater Treatment:
 Total removal: 32.76 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 3.25 percent
 Total to Air: 29.42 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.24 39.4 1000 
 Water 25.4 208 1000 
 Soil 65.1 416 1000 
 Sediment 0.22 1.87e+003 0 
 Persistence Time: 211 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out