Nitroglycerin C3H5N3O9 structure – Flashcards

Flashcard maker : Alexander Rose

Molecular Formula C3H5N3O9
Average mass 227.087 Da
Density 1.7±0.1 g/cm3
Boiling Point 295.8±25.0 °C at 760 mmHg
Flash Point 145.7±25.2 °C
Molar Refractivity 39.2±0.3 cm3
Polarizability 15.5±0.5 10-24cm3
Surface Tension 63.5±3.0 dyne/cm
Molar Volume 135.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      13.5 °C Jean-Claude Bradley Open Melting Point Dataset 16715, 21700
    • Experimental Boiling Point:

      122-140 F (50-60 °C)
      (Decomposes) NIOSH QX2100000
    • Experimental Vapor Pressure:

      0.0003 mmHg NIOSH QX2100000
    • Experimental Freezing Point:

      56 F (13.3333 °C)
      NIOSH QX2100000
    • Experimental Solubility:

      0.1% NIOSH QX2100000
  • Miscellaneous
    • Appearance:

      Colorless to pale-yellow, viscous liquid or solid (below 56F). [Note: An explosive ingredient in dynamite (20-40%) with ethylene glycol dinitrate (80-60%).] NIOSH QX2100000
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH QX2100000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH QX2100000
    • Symptoms:

      Throbbing headache; dizziness; nausea, vomiting, abdominal pain; hypotension; flush; palpitations; methemoglobinemia; delirium, central nervous system depression; angina; skin irritation NIOSH QX2100000
    • Target Organs:

      cardiovascular system, blood, skin, central nervous system NIOSH QX2100000
    • Incompatibility:

      Heat, ozone, shock, acids [Note: An OSHA Class A Explosive (1910.109).] NIOSH QX2100000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: Daily Provide: Quick drench NIOSH QX2100000
    • Exposure Limits:

      NIOSH REL : ST 0.1 mg/m 3 [skin] OSHA PEL ?: C 0.2 ppm (2 mg/m 3 ) [skin] NIOSH QX2100000
  • Gas Chromatography
    • Retention Index (Kovats):

      1628 (estimated with error: 89) NIST Spectra mainlib_246295, replib_10850, replib_379645
      1356 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; CAS no: 55630; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Staples, E.J., Ultrahigh-speed chromatography and virtual chemical sensors for detecting explosives and chemical warfare agents, IEEE Sens. J., 5(4), 2005, 622-631.) NIST Spectra nist ri
      1387 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; End T: 220 C; CAS no: 55630; Active phase: OV-101; Data type: Kovats RI; Authors: Alley, B.J.; Dykes, H.W.H., Gas-Liquid Chromatographic Determination of Nitrate Esters,Stabilizers and Plasticizers in Nitrocellulose-Base Propellants, J. Chromatogr., 71, 1972, 23-37.) NIST Spectra nist ri
      1364.54 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 55630; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri
      1372.91 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 55630; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1356 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 55630; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Staples, E.J., Analysis of odors from explosives using an electronic nose, 2004.) NIST Spectra nist ri
      1361 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 55630; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Staples, E.J., Analysis of odors from explosives using an electronic nose, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1356.07 (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: 40 C; End T: 300 C; CAS no: 55630; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri
      1366.09 (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: 40 C; End T: 300 C; CAS no: 55630; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 295.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 145.7±25.2 °C
Index of Refraction: 1.489
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.11
ACD/KOC (pH 5.5): 488.91
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.11
ACD/KOC (pH 7.4): 488.91
Polar Surface Area: 165 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 135.9±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) = 1.51
 Log Kow (Exper. database match) = 1.62
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 281.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): 50.21 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0272 (Mean VP of Antoine & Grain methods)
 MP (exp database): 13.5 deg C
 BP (exp database): 250 deg C
 VP (exp database): 4.00E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1305
 log Kow used: 1.62 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1380 mg/L (20 deg C)
 Exper. Ref: SEIDELL,A (1941)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1409.1 mg/L
 Wat Sol (Exper. database match) = 1380.00
 Exper. Ref: SEIDELL,A (1941)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.54E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 9.87E-08 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.228E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.62 (exp database)
 Log Kaw used: -5.394 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.014
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6394
 Biowin2 (Non-Linear Model) : 0.4462
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6973 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5201 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0847
 Biowin6 (MITI Non-Linear Model): 0.0366
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7222
 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): 0.0533 Pa (0.0004 mm Hg)
 Log Koa (Koawin est ): 7.014
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.62E-005 
 Octanol/air (Koa) model: 2.54E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00203 
 Mackay model : 0.00448 
 Octanol/air (Koa) model: 0.000203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.0980 E-12 cm3/molecule-sec
 Half-Life = 9.741 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 116.891 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00325 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 130.8
 Log Koc: 2.117 

 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 = 0.547 (BCF = 3.527)
 log Kow used: 1.62 (expkow database)

 Volatilization from Water:
 Henry LC: 9.87E-008 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 8941 hours (372.5 days)
 Half-Life from Model Lake : 9.766E+004 hours (4069 days)

 Removal In Wastewater Treatment:
 Total removal: 2.02 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.92 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.873 234 1000 
 Water 32.5 900 1000 
 Soil 66.6 1.8e+003 1000 
 Sediment 0.0884 8.1e+003 0 
 Persistence Time: 1.06e+003 hr




 

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