2-(2-Ethoxyethoxy)ethanol C6H14O3 structure – Flashcards

Flashcard maker : Tara Rose

C6H14O3 structure
Molecular Formula C6H14O3
Average mass 134.174 Da
Density 1.0±0.1 g/cm3
Boiling Point 202.0±0.0 °C at 760 mmHg
Flash Point 96.1±0.0 °C
Molar Refractivity 34.9±0.3 cm3
Polarizability 13.8±0.5 10-24cm3
Surface Tension 31.7±3.0 dyne/cm
Molar Volume 137.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -80 °C Alfa Aesar
      -76 °C Oxford University Chemical Safety Data (No longer updated) More details
      -76 °C Jean-Claude Bradley Open Melting Point Dataset 15091, 26491
      -80 °C Jean-Claude Bradley Open Melting Point Dataset 6862
      -80 °C Alfa Aesar A14670
    • Experimental Boiling Point:

      201-202 °C Alfa Aesar
      202 °C Oxford University Chemical Safety Data (No longer updated) More details
      201-202 °C Alfa Aesar A14670
    • Experimental Flash Point:

      96 °C Alfa Aesar
      90 °C Oxford University Chemical Safety Data (No longer updated) More details
      96 °C Alfa Aesar
      96 °F (35.5556 °C)
      Alfa Aesar A14670
      96 °C LabNetwork LN00194265
    • Experimental Gravity:

      0.987-0.99 g/mL / 20 °C Merck Millipore 803127
      20 g/mL Merck Millipore 1463
      20 g/l Merck Millipore 1463, 803127
      0.989 g/mL Alfa Aesar A14670
    • Experimental Refraction Index:

      1.428 Alfa Aesar A14670
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Combustible. Note wide explosion limits. Incompatible with strong oxidizing agents, strong acids, acid chlorides, acid anhydrides. Hygroscopic. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 6500 mg kg-1 , SKN-RAT LD50 6000 mg kg-1 , IPR-RAT LD50 6310 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26 Alfa Aesar A14670
      36 Alfa Aesar A14670
      H319 Alfa Aesar A14670
      P305+P351+P338 Alfa Aesar A14670
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A14670
      WARNING: Irritates skin and eyes Alfa Aesar A14670
      WARNING: May cause liver, heart, kidney or blood injury Alfa Aesar A14670
  • Gas Chromatography
    • Retention Index (Kovats):

      1012 (estimated with error: 89) NIST Spectra mainlib_352045, replib_227676, replib_20945, replib_161650
      982.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 111900; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      985 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 111900; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      951 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 111900; Active phase: Apiezon L; Data type: Kovats RI; Authors: Singliar, M.; Dykyj, J., Gas chromatography of glycol ethers, Collect. Czech. Chem. Commun., 34, 1969, 767-775.) NIST Spectra nist ri
      1589 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 111900; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Nishimura, O.; Yamaguchi, K.; Mihara, S.; Shibamoto, T., Volatile Constituents of Guava Fruits (Psidium guajava L.) and Canned Puree, J. Agric. Food Chem., 37(1), 1989, 139-142.) NIST Spectra nist ri
      1577 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 111900; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1579 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 111900; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      986 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111900; 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
      976 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 111900; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Guan, Y.; Zheng, P.; Zhou, L., Prediction, optimization of separation, and identification of unknown compounds in capillary gas chromatography, J. Hi. Res. Chromatogr., 15, 1992, 18-23., 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: 111900; 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
      979 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 111900; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri
      1007.1 (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: 5 K/min; Start T: 20 C; End T: 200 C; CAS no: 111900; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Olson, K.L.; Wong, C.A.; Fleck, L.L.; Lazar, D.F., Qualitative and quantitative determination of solvent formulations in automotive paints, J. Coat. Technol., 60(762), 1988, 45-50.) NIST Spectra nist ri
      1615 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =>2C/min =>60C =>5C/min =>200C =>25C/min =>250C (10min); CAS no: 111900; Active phase: CP-Wax 52CB; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tsakiris, A.; Sipsas, V.; Bekatorou, A.; Mallouchos, A.; Koutinas, A.A., Red wine making by immobilized cells and influence on volatile composition, J. Agric. Food Chem., 52, 2004, 1357-1363.) NIST Spectra nist ri
      1583 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 111900; 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
      1635 (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: 111900; 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
      1628 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C (10min) =>1C/min =>240C; CAS no: 111900; Active phase: HP Innowax FSP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tasdemir, D.; Demirci, B.; Demirci, F.; Donmez, A.A.; Baser, K.H.C.; Ruedi, P., Analysis of the Volatile Components of Five Turkish Rhododendron Species by Headspace Solid-Phase Microextraction and GC-MS (HS-SPME-GC-MS), Z. Naturforsch., 58c, 2003, 797-803.) NIST Spectra nist ri
      1620.2 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C(5min) =>1C/min =>200C=>20C/min =>210C; CAS no: 111900; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garcia, D.D.L.C.; Reichenbacher, M.; Danzer, K.; Hurlbeck, C.; Bartzsch, C.; Feller, K.-H., Investigations on wine bouquet components by solid-phase microextraction-capillary gas chromatography (SPME-CGC) using different fibers, J. Hi. Res. Chromatogr., 20, 1997, 665-668.) NIST Spectra nist ri
    • Retention Index (Linear):

      999 (Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 111900; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1009.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 111900; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zheng, Y.; White, E., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri
      1011 (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(3min) =>200C(2min) =>15C/min =>300C(5min); CAS no: 111900; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eom S.H.; Yang H.S.; Weston L.A., An evaluation of the allelopathic potential of selected perennial groundcovers: Foliar volatiles of catmint (Nepeta x faassenii) inhibit seedling growth, J. Chem. Ecol., 32(8), 2006, 1835-1848.) NIST Spectra nist ri
      1006 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 111900; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Dalluge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 974, 2002, 169-184.) NIST Spectra nist ri
      1001 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 111900; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Hierro, E., Two-fibre solid-phase microextraction combined with gas chromatography-mass spectrometry for the analysis of volatile aroma compounds in cooked pork, J. Chromatogr. A, 905, 2000, 233-240.) NIST Spectra nist ri
      1003 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 310 C; CAS no: 111900; Active phase: Ultra-2; Carrier gas: H2; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Poskrobko, J.; Linkiewicz, M.; Jaworski, M., Analysis of high-boiling ethoxylates of methyl, ethyl and butyl alcohols, with the use of gas chromatography, Chem. Anal. (Warsaw), 39(2), 1994, 153-159.) NIST Spectra nist ri
      1007 (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: 5 K/min; Start T: 20 C; End T: 200 C; CAS no: 111900; Active phase: DB-5; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Olson, K.L.; Wong, C.A.; Fleck, L.L.; Lazar, D.F., Qualitative and Quantitative Determination of Solvent Formulations in Automotive Paints, J. Chromatogr. Sci., 25, 1987, 418-423.) NIST Spectra nist ri
      1619 (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: 50 C; End T: 230 C; CAS no: 111900; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shigematsu, H.; Shiratsuchi, H.; Osajima, Y., Comparison of the odor concentrates by SDE and adsorptive column method from green tea infusion, J. Agric. Food Chem., 43, 1995, 1616-1620.) NIST Spectra nist ri
      1615 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 111900; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Iwaoka, W.; Hagi, Y.; Umano, K.; Shibamoto, T., Volatile chemicals identified in fresh and cooked breadfruit, J. Agric. Food Chem., 42, 1994, 975-976.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 202.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 51.0±6.0 kJ/mol
Flash Point: 96.1±0.0 °C
Index of Refraction: 1.420
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.72
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.72
Polar Surface Area: 39 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 137.8±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) = -0.69
 Log Kow (Exper. database match) = -0.54
 Exper. Ref: Funasaki,N et al. (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 202.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): -3.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0938 (Mean VP of Antoine & Grain methods)
 MP (exp database): -76 deg C
 BP (exp database): 196 deg C
 VP (exp database): 1.26E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8.28e+005
 log Kow used: -0.54 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.63E-010 atm-m3/mole
 Group Method: 2.23E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.000E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.54 (exp database)
 Log Kaw used: -7.452 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.912
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1477
 Biowin2 (Non-Linear Model) : 0.0096
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0453 (weeks )
 Biowin4 (Primary Survey Model) : 3.7641 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7245
 Biowin6 (MITI Non-Linear Model): 0.8333
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5047
 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): 16.8 Pa (0.126 mm Hg)
 Log Koa (Koawin est ): 6.912
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.79E-007 
 Octanol/air (Koa) model: 2E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.45E-006 
 Mackay model : 1.43E-005 
 Octanol/air (Koa) model: 0.00016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.3577 E-12 cm3/molecule-sec
 Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.093 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.04E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.54 (expkow database)

 Volatilization from Water:
 Henry LC: 2.23E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.041E+007 hours (1.267E+006 days)
 Half-Life from Model Lake : 3.318E+008 hours (1.382E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.000524 4.49 1000 
 Water 38.9 360 1000 
 Soil 61.1 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 580 hr




 

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