Glycerol C3H8O3 structure

C3H8O3 structure
Molecular Formula C3H8O3
Average mass 92.094 Da
Density 1.3±0.1 g/cm3
Boiling Point 290.0±0.0 °C at 760 mmHg
Flash Point 160.0±0.0 °C
Molar Refractivity 20.5±0.3 cm3
Polarizability 8.1±0.5 10-24cm3
Surface Tension 62.0±3.0 dyne/cm
Molar Volume 70.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Clear, colorless, odorless, syrupy liquid or solid (below 64F). [Note: The solid form melts above 64F but the liquid form freezes at a much lower temperature.] NIOSH MA8050000
      colourless syrupy liquid, odourless with a sweet taste Food and Agriculture Organization of the United Nations 1,2,3-Propanetriol
      viscous colourless or pale yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with perchloric acid, lead oxide, aceticanhydride, nitrobenzene, chlorine, peroxides, strong acids,strong bases. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 8700 mg kg-1 , ORL-RAT LD50 12600 mg kg-1, SCU-RAT LD50 100 mg kg-1, ORL-MUS LD50 8700 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-60 Alfa Aesar 32450, 36646, 38988, A16205
      36 Alfa Aesar 32450, 36646, 38988, A16205
      CAUTION: May irritate skin and eyes Alfa Aesar 32450, 36646, 38988, A16205
      H319 Alfa Aesar 32450, 36646, 38988, A16205
      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
      P280-P264-P305+P351+P338-P337+P313 Alfa Aesar 32450, 36646, 38988, A16205
      Warning Alfa Aesar 32450, 36646, 38988, A16205
      WARNING: Irritates lungs, eyes, skin Alfa Aesar 32450, 38988, A16205
      WARNING: Irritates skin and eyes Alfa Aesar 36646
    • First-Aid:

      Eye: Irrigate immediately Skin: Water wash Breathing: Fresh air NIOSH MA8050000
    • Exposure Routes:

      inhalation, skin and/or eye contact NIOSH MA8050000
    • Symptoms:

      Irritation eyes, skin, respiratory system; headache, nausea, vomiting; kidney injury NIOSH MA8050000
    • Target Organs:

      Eyes, skin, respiratory system, kidneys NIOSH MA8050000
    • Incompatibility:

      Strong oxidizers (e.g., chromium trioxide, potassium chlorate, potassium permanganate) [Note: Hygroscopic (i.e., absorbs moisture from the air).] NIOSH MA8050000
    • Personal Protection:

      Skin: No recommendation Eyes: No recommendation Wash skin: No recommendation Remove: No recommendation Change: No recommendation NIOSH MA8050000
    • Exposure Limits:

      NIOSH REL : See Appendix D OSHA PEL ?: TWA 15 mg/m 3 (total) TWA 5 mg/m 3 (resp) NIOSH MA8050000
    • Bio Activity:

      Biochemicals and Molecular Biology Tocris Bioscience 5220
      Reagents Tocris Bioscience 5220
      Widely used in sample buffer preparation Tocris Bioscience 5220
      Widely used in sample buffer preparation. Tocris Bioscience 5220
  • Gas Chromatography
    • Retention Index (Kovats):

      967 (estimated with error: 41) NIST Spectra mainlib_118748, replib_19598, replib_229308
    • Retention Index (Normal Alkane):

      2301.1 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Description: 50C(1.2min) =>16C/min =>150C => 66C/min => 240C (2.5min); CAS no: 56815; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: LECO Corporation, Qualitative comparison of whisky samples using fast GC/TOFMS, 2003.) NIST Spectra nist ri
      2300 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 250 C; End time: 30 min; CAS no: 56815; Active phase: TC-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Miyazawa, M.; Okuno, Y., Volatile components from the roots of Scrophularia ningpoensis Hemsl., Flavour Fragr. J., 18, 2003, 398-400.) NIST Spectra nist ri
      2302.6 (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: 56815; 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):

      2322 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 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: 5 min; CAS no: 56815; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pozo-Bayon M.A.; Ruiz-Rodriguez A.; Pernin K.; Cayot N., Influence of eggs on the aroma composition of a sponge cake and on the aroma release in model studies on flavored sponge cakes, J. Agric. Food Chem., 55, 2007, 1418-1426.) NIST Spectra nist ri
      2314 (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: 56815; 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

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

Density: 1.3±0.1 g/cm3
Boiling Point: 290.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.4±6.0 kJ/mol
Flash Point: 160.0±0.0 °C
Index of Refraction: 1.490
Molar Refractivity: 20.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -2.32
ACD/LogD (pH 5.5): -1.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.73
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.73
Polar Surface Area: 61 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 70.9±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) = -1.65
 Log Kow (Exper. database match) = -1.76
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 230.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): 19.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.98E-005 (Modified Grain method)
 MP (exp database): 18.2 deg C
 BP (exp database): 290 deg C
 VP (exp database): 1.68E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1e+006
 log Kow used: -1.76 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.35E-009 atm-m3/mole
 Group Method: 1.51E-015 atm-m3/mole
 Exper Database: 1.73E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.671E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.76 (exp database)
 Log Kaw used: -6.150 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.390
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1799
 Biowin2 (Non-Linear Model) : 0.9937
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4756 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1032 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9697
 Biowin6 (MITI Non-Linear Model): 0.9744
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.1205
 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): 0.0224 Pa (0.000168 mm Hg)
 Log Koa (Koawin est ): 4.390
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000134 
 Octanol/air (Koa) model: 6.03E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00481 
 Mackay model : 0.0106 
 Octanol/air (Koa) model: 4.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.7343 E-12 cm3/molecule-sec
 Half-Life = 0.571 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.851 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00771 (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: -1.76 (expkow database)

 Volatilization from Water:
 Henry LC: 1.73E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3.248E+004 hours (1353 days)
 Half-Life from Model Lake : 3.544E+005 hours (1.477E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 0.49 13.7 1000 
 Water 36.3 208 1000 
 Soil 63.2 416 1000 
 Sediment 0.0627 1.87e+003 0 
 Persistence Time: 343 hr




 

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