ChemSpider 2D Image | Isopropyl nitrate | C3H7NO3

Isopropyl nitrate

  • Molecular FormulaC3H7NO3
  • Average mass105.093 Da
  • Monoisotopic mass105.042595 Da
  • ChemSpider ID14818

More details:






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

1712-64-7 [RN]
216-983-6 [EINECS]
Isopropyl nitrate [ACD/IUPAC Name]
Isopropylnitrat [German] [ACD/IUPAC Name]
Nitrate d'isopropyle [French] [ACD/IUPAC Name]
Nitric acid, 1-methylethyl ester [ACD/Index Name]
propan-2-yl nitrate
(CH3)2CHONO2
2-nitrooxy-propane
2-PROPANOL NITRATE
More...

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

241954_ALDRICH [DBID]
59640_FLUKA [DBID]
BRN 1701405 [DBID]
MFCD00007041 [DBID]
NSC 88934 [DBID]
NSC88934 [DBID]
UN1222 [DBID]
ZINC01569571 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      713 (estimated with error: 89) NIST Spectra mainlib_238067, replib_1343
    • Retention Index (Normal Alkane):

      664 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 1712647; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
    • Retention Index (Linear):

      663.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; CAS no: 1712647; Active phase: DB-1; Phase thickness: 1 um; Data type: Linear RI; Authors: Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P., Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii, J. Geophys. Res., 101(D9), 1996, 14697-14710.) NIST Spectra nist ri
      684.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.33 mm; Column length: 60 m; Column type: Capillary; Heat rate: 6 K/min; Start T: -50 C; End T: 180 C; CAS no: 1712647; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Helmig, D.; Pollock, W.; Greenberg, J.; Zimmerman, P., Gas chromatography mass spectrometry analysis of volatile organic trace gases at Mauna Loa Observatory, Hawaii, J. Geophys. Res., 101(D9), 1996, 14697-14710.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 99.6±8.0 °C at 760 mmHg
Vapour Pressure: 43.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.5±3.0 kJ/mol
Flash Point: 12.8±0.0 °C
Index of Refraction: 1.400
Molar Refractivity: 23.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.57
ACD/KOC (pH 5.5): 225.13
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.57
ACD/KOC (pH 7.4): 225.13
Polar Surface Area: 55 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 97.6±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  96.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  37.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 0 deg C
    BP  (exp database):  100 deg C
    VP  (exp database):  3.41E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4272
       log Kow used: 1.66 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3650 mg/L (25 deg C)
        Exper. Ref:  HAUFF,K ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6532.7 mg/L
    Wat Sol (Exper. database match) =  3650.00
       Exper. Ref:  HAUFF,K ET AL. (1998)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.61E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.214E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -1.182  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6975
   Biowin2 (Non-Linear Model)     :   0.8200
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9669  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3496
   Biowin6 (MITI Non-Linear Model):   0.3614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5111
 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):  4.55E+003 Pa (34.1 mm Hg)
  Log Koa (Koawin est  ): 2.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-010 
       Octanol/air (Koa) model:  1.71E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.38E-008 
       Mackay model           :  5.28E-008 
       Octanol/air (Koa) model:  1.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4920 E-12 cm3/molecule-sec
      Half-Life =    21.740 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.83E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.04
      Log Koc:  1.545 

 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 = 0.582 (BCF = 3.82)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.00161 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.419  hours
    Half-Life from Model Lake :      101.4  hours   (4.227 days)

 Removal In Wastewater Treatment:
    Total removal:              40.66  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.31  percent
    Total to Air:               39.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       39.9            524          1000       
   Water     40.3            360          1000       
   Soil      19.8            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 170 hr




                    

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