Hexyl formate C7H14O2 structure – Flashcards

Flashcard maker : Claire Forth

Molecular Formula C7H14O2
Average mass 130.185 Da
Density 0.9±0.1 g/cm3
Boiling Point 155.9±3.0 °C at 760 mmHg
Flash Point 47.8±0.0 °C
Molar Refractivity 36.4±0.3 cm3
Polarizability 14.4±0.5 10-24cm3
Surface Tension 27.8±3.0 dyne/cm
Molar Volume 147.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -63 °C Alfa Aesar
      -62.6 °C Jean-Claude Bradley Open Melting Point Dataset 22839
      -63 °C Jean-Claude Bradley Open Melting Point Dataset 8070
      -63 °C Alfa Aesar L06226
      -62.6 °C FooDB FDB010854
    • Experimental Boiling Point:

      155 °C Alfa Aesar
      176.7 °C Food and Agriculture Organization of the United Nations Hexyl formate
      155 °C Alfa Aesar L06226
      155-156 °C / 176.7 mmHg (213.9807-215.1056 °C / 760 mmHg)
      FooDB FDB010854
    • Experimental Flash Point:

      37 °C Alfa Aesar
      37 °C Alfa Aesar
      37 °F (2.7778 °C)
      Alfa Aesar L06226
    • Experimental Gravity:

      0.875 g/mL Alfa Aesar L06226
    • Experimental Refraction Index:

      1.408 Alfa Aesar L06226
      1.404-1.409 Food and Agriculture Organization of the United Nations Hexyl formate
      20 FooDB FDB010854
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -63 °C TCI H1271
  • Miscellaneous
    • Appearance:

      colourless liquid with an ethereal, fruity, leafy, green odour Food and Agriculture Organization of the United Nations Hexyl formate
    • Safety:

      10 Alfa Aesar L06226
      3 Alfa Aesar L06226
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L06226
      H226 Alfa Aesar L06226
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L06226
      Warning Alfa Aesar L06226
  • Gas Chromatography
    • Retention Index (Kovats):

      981 (estimated with error: 89) NIST Spectra mainlib_228297, replib_2883, replib_367932
      907 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 629334; 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: 629334; 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
      884 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 629334; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      901 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 629334; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      907 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 629334; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X.; Feng, C., Correlativity research between topological dyeing index and gas chromatography retention index of fatty esters, J. Petrochem. Univ. (Chinese), 21(1), 2008, 16-20.) NIST Spectra nist ri
      912 (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: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 629334; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vichi, S.; Castellote, A.I.; Pizzale, L.; Conte, L.S.; Buxaderas, S.; Lopez-Tamames, E., Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection, J. Chromatogr. A, 983, 2003, 19-33.) NIST Spectra nist ri
      911 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 629334; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      907.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.02 in; Column length: 500 ft; Column type: Capillary; Heat rate: 1.4 K/min; Start T: 32 C; End T: 172 C; CAS no: 629334; Active phase: SF-96; Carrier gas: He; Data type: Normal alkane RI; Authors: Stevens, K.L.; Flath, R.A.; Lee, A.; Stern, D.J., Volatiles from grapes. Comparison of grenache juice and grenache Rose wine, J. Agric. Food Chem., 17(5), 1969, 1102-1106.) NIST Spectra nist ri
      870 (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: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 5 min; CAS no: 629334; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Figueredo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations. VIII. Chemical composition of essential oils of oreganos of various origins, Flavour Fragr. J., 21, 2006, 134-139.) NIST Spectra nist ri
      1354 (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: 35 C; End T: 320 C; End time: 45 min; Start time: 5 min; CAS no: 629334; Active phase: FFAP; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Nebesny, E.; Budryn, G.; Kula, J.; Majda, T., The effect of roasting method on headspace composition of robusta coffee bean aroma, Eur. Food Res. Technol., 225, 2007, 9-19.) NIST Spectra nist ri
      1347.1 (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: 629334; 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
      1349.6 (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: 629334; 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
      1355 (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: 629334; 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
      1347 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 200 C; End time: 35 min; CAS no: 629334; Active phase: Carbowax 20M; Carrier gas: Hydrogen; Data type: Normal alkane RI; Authors: Wu, C.-M.; Liou, S.-E.; Chang, Y.-H.; Chiang, W., Volatile compounds of the wax gourd (Benincasa hispida, Cogn) and a wax gourd beverage, J. Food Sci., 52(1), 1987, 132-134.) NIST Spectra nist ri
    • Retention Index (Linear):

      913 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 629334; 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
      947 (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: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 629334; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal communication: Retention indices measured during 2010, 2010.) NIST Spectra nist ri
      927 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C=>6C/min=>100C=>4C/min=>280C; CAS no: 629334; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 923, 2001, 127-136., 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: 629334; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Isidorov, V.A.; Zenkevich, I.G.; Krajewska, U.; Dubis, E.N.; Jaroszynska, J.; Bal, K., Gas chromatographic analysis of essential oils with preliminary partition of components, Phytochem. Anal., 12, 2001, 87-90.) NIST Spectra nist ri
      1371 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) =>5C/min => 100C=>4C/min=> 230C (10min); CAS no: 629334; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Klesk, K.; Qian, M.; Martin, R.R., Aroma extract dilution analysis of cv. meeker (Rubus idaeus L.) red raspberries from Oregon and Washington, J. Agric. Food Chem., 52, 2004, 5155-5161.) NIST Spectra nist ri
      1336 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; CAS no: 629334; Active phase: CP-Wax 52CB; Carrier gas: H2; Data type: Linear RI; Authors: Liu, T.-T.; Yang, T.-S.; Wu, C.-M., Changes of volatiles in soy sauce-stewed pork during cold storage and reheating, J. Sci. Food Agric., 81, 2001, 1547-1552.) NIST Spectra nist ri
      1382 (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: 50 C; End T: 230 C; CAS no: 629334; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Peralta, R.R.; Osajima, Y., Headspace gas analysis of fish sauce, J. Agric. Food Chem., 44, 1996, 3601-3605.) 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: 155.9±3.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 47.8±0.0 °C
Index of Refraction: 1.407
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.24
ACD/KOC (pH 5.5): 532.88
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.24
ACD/KOC (pH 7.4): 532.88
Polar Surface Area: 26 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 147.8±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) = 2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 150.42 (Adapted Stein & Brown method)
 Melting Pt (deg C): -35.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.1 (Mean VP of Antoine & Grain methods)
 MP (exp database): -62.6 deg C
 BP (exp database): 155.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1034
 log Kow used: 2.28 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 857.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.90E-004 atm-m3/mole
 Group Method: 1.09E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.136E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.28 (KowWin est)
 Log Kaw used: -1.393 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.673
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9682
 Biowin2 (Non-Linear Model) : 0.9992
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3500 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1579 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9161
 Biowin6 (MITI Non-Linear Model): 0.9671
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7406
 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): 377 Pa (2.83 mm Hg)
 Log Koa (Koawin est ): 3.673
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.95E-009 
 Octanol/air (Koa) model: 1.16E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.87E-007 
 Mackay model : 6.36E-007 
 Octanol/air (Koa) model: 9.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.3934 E-12 cm3/molecule-sec
 Half-Life = 1.447 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.360 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.62E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 45.89
 Log Koc: 1.662 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec
 Kb Half-Life at pH 8: 15.304 hours 
 Kb Half-Life at pH 7: 6.376 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.057 (BCF = 11.39)
 log Kow used: 2.28 (estimated)

 Volatilization from Water:
 Henry LC: 0.00109 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.777 hours
 Half-Life from Model Lake : 115.1 hours (4.794 days)

 Removal In Wastewater Treatment:
 Total removal: 32.82 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 1.94 percent
 Total to Air: 30.80 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 12.8 34.7 1000 
 Water 33.4 208 1000 
 Soil 53.7 416 1000 
 Sediment 0.147 1.87e+003 0 
 Persistence Time: 162 hr




 

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