1-Ethoxybutane C6H14O structure – Flashcards

Flashcard maker : Lucas Davies

C6H14O structure
Molecular Formula C6H14O
Average mass 102.175 Da
Density 0.8±0.1 g/cm3
Boiling Point 92.2±3.0 °C at 760 mmHg
Flash Point -5.6±0.0 °C
Molar Refractivity 31.6±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 22.1±3.0 dyne/cm
Molar Volume 133.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -124 °C Alfa Aesar
      -103 °C Oxford University Chemical Safety Data (No longer updated) More details
      -103 °C Jean-Claude Bradley Open Melting Point Dataset 13351, 15023
      -124 °C Jean-Claude Bradley Open Melting Point Dataset 19062, 8015
      -124 °C Alfa Aesar A17963
    • Experimental Boiling Point:

      91-92 °C Alfa Aesar
      81 °C Oxford University Chemical Safety Data (No longer updated) More details
      91-92 °C Alfa Aesar A17963
    • Experimental Flash Point:

      -6 °C Alfa Aesar
      -1 °C Oxford University Chemical Safety Data (No longer updated) More details
      -6 °C Alfa Aesar
      -6 °F (-21.1111 °C)
      Alfa Aesar A17963
    • Experimental Gravity:

      20 g/mL Merck Millipore 4235
      20 g/l Merck Millipore 4235, 840031
      0.75 g/mL Alfa Aesar A17963
    • Experimental Solubility:

      Slightly soluble in water Alfa Aesar A17963
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may form peroxides in storage if incontact with air. Highly flammable. Incompatible withoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1870 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11/20/2022 Alfa Aesar A17963
      11/20/2022 12:00:00 AM Alfa Aesar A17963
      11-20/22 Alfa Aesar A17963
      3 Alfa Aesar A17963
      36 Alfa Aesar A17963
      Danger Alfa Aesar A17963
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A17963
      H225-H302-H332 Alfa Aesar A17963
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar A17963
      Safety glasses. Adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      694 (estimated with error: 68) NIST Spectra mainlib_118183, replib_19947, replib_229804
      669 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 628819; 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., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 80 C; CAS no: 628819; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Fernandez-Sanchez, E.; Garcia-Dominguez, J.A.; Garcia-Munoz, J.; Menendez, V.; Molera, M.J., Prediction of gas chromatographic retention indices on binary mixed stationary phases, An. Quim., 83, 1987, 56-58.) NIST Spectra nist ri
      665 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 628819; 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
      668 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 628819; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 7, 1974, 1519-1521, In original 1599-1601.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      684 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 628819; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel’eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 628819; 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
      686 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 628819; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J;W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      648 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 628819; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Influence of the Variations of Dynamics Molecular Parameterts on the Additivity of Chromatigraphic Retention Indices of Products of Organic Reactions Relative to Initial Reagents, Dokl. Akad. Nauk (Rus.), 353(5), 1997, 625-627, In original 625-627.) NIST Spectra nist ri
      685 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 628819; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) NIST Spectra nist ri
      668.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 628819; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop’ev, B.V.; Kuz’menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      673.3 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 628819; Active phase: Squalane; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop’ev, B.V.; Kuz’menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      788 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 628819; 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
      802.9 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 628819; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J;W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      780 (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: 40 C; End T: 200 C; End time: 60 min; Start time: 5 min; CAS no: 628819; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cha, Y.J.; Kim, H.; Cadwallader, K.R., Aroma-active compounds in Kimchi during fermentation, J. Agric. Food Chem., 46(5), 1998, 1944-1953.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 92.2±3.0 °C at 760 mmHg
Vapour Pressure: 59.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.6±0.0 kJ/mol
Flash Point: -5.6±0.0 °C
Index of Refraction: 1.388
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.30
ACD/KOC (pH 5.5): 289.64
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.30
ACD/KOC (pH 7.4): 289.64
Polar Surface Area: 9 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 133.9±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) = 2.03
 Log Kow (Exper. database match) = 2.03
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 97.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -75.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 59 (Mean VP of Antoine & Grain methods)
 MP (exp database): -124 deg C
 BP (exp database): 92.3 deg C
 VP (exp database): 5.16E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2128
 log Kow used: 2.03 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5527.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.68E-003 atm-m3/mole
 Group Method: 1.81E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.728E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.03 (exp database)
 Log Kaw used: -0.960 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.990
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4600
 Biowin2 (Non-Linear Model) : 0.4930
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2630 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9596 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6081
 Biowin6 (MITI Non-Linear Model): 0.7730
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2059
 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): 6.88E+003 Pa (51.6 mm Hg)
 Log Koa (Koawin est ): 2.990
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.36E-010 
 Octanol/air (Koa) model: 2.4E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.58E-008 
 Mackay model : 3.49E-008 
 Octanol/air (Koa) model: 1.92E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.5182 E-12 cm3/molecule-sec
 Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.931 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.53E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.95
 Log Koc: 1.175 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.863 (BCF = 7.296)
 log Kow used: 2.03 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00181 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.358 hours
 Half-Life from Model Lake : 99.58 hours (4.149 days)

 Removal In Wastewater Treatment:
 Total removal: 43.38 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.47 percent
 Total to Air: 41.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.49 12.1 1000 
 Water 48.2 208 1000 
 Soil 42.2 416 1000 
 Sediment 0.159 1.87e+003 0 
 Persistence Time: 109 hr




 

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