ChemSpider 2D Image | 1-Nitrohexane | C6H13NO2

1-Nitrohexane

  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID12069

More details:






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

1-Nitrohexan [German] [ACD/IUPAC Name]
1-Nitrohexane [ACD/IUPAC Name]
1-Nitrohexane [French] [ACD/IUPAC Name]
Hexane, 1-nitro- [ACD/Index Name]
Hexane, nitro-
211-467-7 [EINECS]
25495-95-8 [RN]
646-14-0 [RN]
EINECS 211-467-7
nitrohexane
More...

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

259497_ALDRICH [DBID]
73358_FLUKA [DBID]
73360_FLUKA [DBID]
CCRIS 6262 [DBID]
NCGC00091701-01 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong bases, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      999 (estimated with error: 83) NIST Spectra mainlib_238163, replib_76045
      1001.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 30 C; CAS no: 646140; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1003.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 40 C; CAS no: 646140; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1004.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 646140; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1005.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 646140; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1006.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 646140; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1008.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 646140; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1010 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 646140; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1011.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 646140; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1013.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 646140; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1015.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 646140; Active phase: HP-1; Carrier gas: N2; Phase thickness: 1.05 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1009.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 646140; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Vickers, A.K.; Kuhn, E.; Lautamo, R., A novel, inert, low bleed column for GC-MS, 2003.) NIST Spectra nist ri
      1009.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 646140; Active phase: DB-1MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Vickers, A.K.; Kuhn, E.; Lautamo, R., A novel, inert, low bleed column for GC-MS, 2003.) NIST Spectra nist ri
      1057.28 (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: 646140; 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
      970 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 646140; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri
      969.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 646140; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      1008 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 150 C; CAS no: 646140; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
      992 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.3 m; Column type: Packed; Start T: 100 C; CAS no: 646140; Active phase: Apiezon L; Carrier gas: N2; Substrate: DCMS-treated Chromosorb W; Data type: Kovats RI; Authors: Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 21, 1968, 1125-1141.) NIST Spectra nist ri
      1502.5 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 50 C; CAS no: 646140; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1506.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 60 C; CAS no: 646140; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1511.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 70 C; CAS no: 646140; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1516.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 80 C; CAS no: 646140; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1521.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 90 C; CAS no: 646140; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1527.3 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 100 C; CAS no: 646140; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1530.5 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 110 C; CAS no: 646140; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
      1533.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 30 m; Column type: Capillary; Start T: 120 C; CAS no: 646140; Active phase: HP-Innowax; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Gorgenyi, M.; Heberger, K., Minimum in the temperature dependence of the Kovats retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 985, 2003, 11-19.) NIST Spectra nist ri
    • Retention Index (Linear):

      1050 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; CAS no: 646140; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Solina, M.; Baumgartner, P.; Johnson, R.L.; Whitfield, F.B., Volatile aroma components of soy protein isolate and acid-hydrolysed vegetable protein, Food Chem., 90, 2005, 861-873.) NIST Spectra nist ri
      1034.63 (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: 646140; 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
      1046.47 (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: 646140; 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: 0.9±0.1 g/cm3
Boiling Point: 191.6±3.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.0±3.0 kJ/mol
Flash Point: 73.3±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.69
ACD/KOC (pH 5.5): 544.97
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.25
ACD/KOC (pH 7.4): 516.45
Polar Surface Area: 46 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 140.4±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-008  (Modified Grain method)
    Subcooled liquid VP: 4.49E-007 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):  1.697e+004
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  511.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.675E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -11.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7930
   Biowin2 (Non-Linear Model)     :   0.9514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2054  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9261  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5571
   Biowin6 (MITI Non-Linear Model):   0.7561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1310
 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):  5.99E-005 Pa (4.49E-007 mm Hg)
  Log Koa (Koawin est  ): 12.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0501 
       Octanol/air (Koa) model:  0.441 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.644 
       Mackay model           :  0.8 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2393 E-12 cm3/molecule-sec
      Half-Life =     0.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.722 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  588.6
      Log Koc:  2.770 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  9.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.975E+009  hours   (2.906E+008 days)
    Half-Life from Model Lake :  7.61E+010  hours   (3.171E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.9e-006        15.8         1000       
   Water     35.7            360          1000       
   Soil      64.2            720          1000       
   Sediment  0.0697          3.24e+003    0          
     Persistence Time: 602 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form