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ChemSpider 2D Image | Nitroglycerin | C3H5N3O9

Nitroglycerin

  • Molecular FormulaC3H5N3O9
  • Average mass227.087 Da
  • Monoisotopic mass227.002579 Da
  • ChemSpider ID4354

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Nitroglycerin [JAN] [USAN] [Wiki]
1,2,3-Propanetriol trinitrate
1,2,3-Propanetriol, trinitrate [ACD/Index Name]
1,2,3-propanetrioltrinitrate
1,2,3-Propanetriyl trinitrate [ACD/IUPAC Name]
1,2,3-Propantriyltrinitrat [German] [ACD/IUPAC Name]
200-240-8 [EINECS]
55-63-0 [RN]
Adesitrin [Trade name]
Anginine [Trade name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:28787 [DBID]
G59M7S0WS3 [DBID]
BRN 1802063 [DBID]
c0061 [DBID]
C07455 [DBID]
CCRIS 4089 [DBID]
D00515 [DBID]
D005996 [DBID]
HSDB 30 [DBID]
MED-2002 [DBID]
More...
  • Experimental Physico-chemical Properties
  • 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
    • Safety:

      C01DA02 Wikidata Q162867
      C05AE01 Wikidata Q162867
    • 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
    • Chemical Class:

      A nitroglycerol that is glycerol in which the hydrogen atoms of all three hydroxy groups are replaced by nitro groups. It acts as a prodrug, releasing nitric oxide to open blood vessels and so allevia te heart pain. ChEBI CHEBI:28787, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28787
  • 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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