Octyl formate C9H18O2 structure

C9H18O2 structure
Molecular Formula C9H18O2
Average mass 158.238 Da
Density 0.9±0.1 g/cm3
Boiling Point 199.6±3.0 °C at 760 mmHg
Flash Point 77.2±0.0 °C
Molar Refractivity 45.7±0.3 cm3
Polarizability 18.1±0.5 10-24cm3
Surface Tension 28.8±3.0 dyne/cm
Molar Volume 180.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a fruity, rose-orange odour Food and Agriculture Organization of the United Nations Octyl formate
  • Gas Chromatography
    • Retention Index (Kovats):

      1180 (estimated with error: 89) NIST Spectra mainlib_109166
      1112 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 60C=>5C/min =>220C (5min) =>3C/min =>245C(5min); CAS no: 112323; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Khan, M.; Verma, S.C.; Srivastava, S.K.; Shawl, A.S.; Syamsundar, K.V.; Khanuja, S.P.S.; Kumar, T., Essential oil composition of Taxus wallichiana Zucc. from the Northern Himalayan region of India, Flavour Fragr. J., 21, 2006, 772-775.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1117 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(1min) =>9C/min =>130C =>2C/min =>230C; CAS no: 112323; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hamm, S.; Bleton, J.; Connan, J.; Tchapla, A., A chemical investigation by headspace SPME and GC-MS of volatile and semi-volatile terpenes in various olibanum samples, Phytochemistry, 66, 2005, 1499-1514., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 112323; 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
      1109 (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: 112323; 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
      1547 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 112323; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) NIST Spectra nist ri
      1549.8 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 112323; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) NIST Spectra nist ri
      1557.1 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 112323; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) NIST Spectra nist ri
    • Retention Index (Linear):

      1128 (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: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 112323; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dugo, P.; Mondello, L.; Favoino, O.; Cicero, L.; Rodriguez Zenteno, N.A.; Dugo, G., Characterization of cold-pressed Mexican dancy tangerine oils, Flavour Fragr. J., 20, 2005, 60-66.) NIST Spectra nist ri
      1104 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min)=>5C/min=>100C=>4C/min=>230C(10min); CAS no: 112323; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Klesk, K.; Qian, M., Aroma extract dilution analysis of Cv. Marion (Rubus spp. hyb) and Cv. Evergreen (R. Iaciniatus L.) blackberries, J. Agric. Food Chem., 51, 2003, 3436-3441.) NIST Spectra nist ri
      1110 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>2C/min =>100C=>10C/min=>230C (5min); CAS no: 112323; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Klesk, K.; Qian, M., Preliminary aroma comparison of Marion (Rubus spp. hyb) and Evergreen (R. laciniatus L.) blackberries by dynamic headspace/OSME technique, J. Food Sci., 68(2), 2003, 697-700.) NIST Spectra nist ri
      1560 (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: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 112323; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in fermented soybean (Glycine max) curds, J. Agric. Food Chem., 47, 1999, 2690-2696.) 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: 199.6±3.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 77.2±0.0 °C
Index of Refraction: 1.419
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 304.90
ACD/KOC (pH 5.5): 2088.19
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 304.90
ACD/KOC (pH 7.4): 2088.19
Polar Surface Area: 26 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 180.8±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) = 3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 192.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): -12.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.383 (Mean VP of Antoine & Grain methods)
 MP (exp database): -39.1 deg C
 BP (exp database): 198.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 113.8
 log Kow used: 3.26 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 87.879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.74E-003 atm-m3/mole
 Group Method: 2.18E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.007E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.26 (KowWin est)
 Log Kaw used: -1.148 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.408
 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) : 0.9314
 Biowin6 (MITI Non-Linear Model): 0.9686
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7926
 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): 46.7 Pa (0.35 mm Hg)
 Log Koa (Koawin est ): 4.408
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.43E-008 
 Octanol/air (Koa) model: 6.28E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.32E-006 
 Mackay model : 5.14E-006 
 Octanol/air (Koa) model: 5.02E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.2195 E-12 cm3/molecule-sec
 Half-Life = 1.047 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.560 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.73E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 156.1
 Log Koc: 2.193 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.604E+000 L/mol-sec
 Kb Half-Life at pH 8: 1.431 days 
 Kb Half-Life at pH 7: 14.315 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.813 (BCF = 65)
 log Kow used: 3.26 (estimated)

 Volatilization from Water:
 Henry LC: 0.00218 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.621 hours
 Half-Life from Model Lake : 123.2 hours (5.132 days)

 Removal In Wastewater Treatment:
 Total removal: 50.11 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 6.53 percent
 Total to Air: 43.48 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.33 25.1 1000 
 Water 23.2 208 1000 
 Soil 70 416 1000 
 Sediment 0.454 1.87e+003 0 
 Persistence Time: 220 hr




 

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