1,1,3-TRIETHOXYPROPANE C9H20O3 structure

Flashcard maker : Matilda Campbell

Molecular Formula C9H20O3
Average mass 176.253 Da
Density 0.9±0.1 g/cm3
Boiling Point 185.0±0.0 °C at 760 mmHg
Flash Point 53.3±0.0 °C
Molar Refractivity 48.9±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 26.7±3.0 dyne/cm
Molar Volume 196.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      53 °C Jean-Claude Bradley Open Melting Point Dataset 17691
    • Experimental Boiling Point:

      184-186 °C Alfa Aesar L13011
      184-186 °C (Literature) LabNetwork LN00226240
    • Experimental Flash Point:

      53 °C Alfa Aesar
      53 °F (11.6667 °C)
      Alfa Aesar L13011
      128 °C LabNetwork LN00226240
    • Experimental Gravity:

      0.898 g/mL Alfa Aesar L13011
    • Experimental Refraction Index:

      1.406 Alfa Aesar L13011
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-39276]
    • Safety:

      10/22/2013 12:00:00 AM Alfa Aesar L13011
      10-22 Alfa Aesar L13011
      20/21/22 Novochemy
      [NC-39276]
      20/21/36/37/39 Novochemy
      [NC-39276]
      22-Oct Alfa Aesar L13011
      23-36 Alfa Aesar L13011
      3 Alfa Aesar L13011
      GHS07; GHS09 Novochemy
      [NC-39276]
      H226-H302 Alfa Aesar L13011
      H332; H403 Novochemy
      [NC-39276]
      HARMFUL Alfa Aesar L13011
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L13011
      P332+P313; P305+P351+P338 Novochemy
      [NC-39276]
      R52/53 Novochemy
      [NC-39276]
      Warning Alfa Aesar L13011
      Warning Novochemy
      [NC-39276]
  • Gas Chromatography
    • Retention Index (Kovats):

      1079 (estimated with error: 68) NIST Spectra mainlib_108265, replib_90826
    • Retention Index (Normal Alkane):

      1075 (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: 7789926; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222., 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: 40 C; End T: 220 C; End time: 20 min; Start time: 1 min; CAS no: 7789926; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ledauphin, J.; Guichard, H.; Saint-Clair, J.-F.; Picoche, B.; Barillier, D., Chemical and sensorial aroma characterization of freshly distilled calvados. 2. Identification of volatile compounds and key odorants, J. Agric. Food Chem., 51, 2003, 433-442.) NIST Spectra nist ri
      1079 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 7789926; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1076 (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: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 2 min; CAS no: 7789926; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese “Wuliangye” and “Jiannanchun” Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704.) NIST Spectra nist ri
      1303 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 6 0C/min -> 150 0C ^ 8 0C/min -> 230 0C (15 min); CAS no: 7789926; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tian, Y.; Zhang, X.; Huang, T.; Zou, K.; Zhou, J., Research advances on the essential oils from leaves of Eucalyptus, Food Fermentation Ind. (Chinese), 33(10), 2007, 143-147.) NIST Spectra nist ri
      1291 (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: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 7789926; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese “Wuliangye” and “Jiannanchun” Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704.) NIST Spectra nist ri
      1290 (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: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 7789926; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese “Yanghe Daqu” Liquors, J. Agric. Food Chem., 53, 2005, 7931-7938.) NIST Spectra nist ri
    • Retention Index (Linear):

      1297 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(0.7min) =>20C/min =>70C =>4C/min=> 240C; CAS no: 7789926; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 52, 2004, 5670-5676.) NIST Spectra nist ri
      1299 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 7789926; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) 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: 185.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 53.3±0.0 °C
Index of Refraction: 1.412
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.78
ACD/KOC (pH 5.5): 190.88
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.78
ACD/KOC (pH 7.4): 190.88
Polar Surface Area: 28 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 196.6±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) = 1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 196.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): -14.74 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.529 (Modified Grain method)
 MP (exp database): 53 deg C
 BP (exp database): 185 deg C
 Subcooled liquid VP: 0.958 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3507
 log Kow used: 1.42 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 24897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.44E-006 atm-m3/mole
 Group Method: 3.01E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.498E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.42 (KowWin est)
 Log Kaw used: -4.001 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.421
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.3784
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7837 (weeks )
 Biowin4 (Primary Survey Model) : 3.5642 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3898
 Biowin6 (MITI Non-Linear Model): 0.3147
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2103
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 128 Pa (0.958 mm Hg)
 Log Koa (Koawin est ): 5.421
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.35E-008 
 Octanol/air (Koa) model: 6.47E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.48E-007 
 Mackay model : 1.88E-006 
 Octanol/air (Koa) model: 5.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 38.2824 E-12 cm3/molecule-sec
 Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.353 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.36E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.395 (BCF = 2.481)
 log Kow used: 1.42 (estimated)

 Volatilization from Water:
 Henry LC: 2.44E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 319.9 hours (13.33 days)
 Half-Life from Model Lake : 3601 hours (150.1 days)

 Removal In Wastewater Treatment:
 Total removal: 2.09 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.86 percent
 Total to Air: 0.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.84 6.71 1000 
 Water 39.5 360 1000 
 Soil 59.6 720 1000 
 Sediment 0.0902 3.24e+003 0 
 Persistence Time: 373 hr




 

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