ChemSpider 2D Image | Octylamine | C8H19N

Octylamine

  • Molecular FormulaC8H19N
  • Average mass129.243 Da
  • Monoisotopic mass129.151749 Da
  • ChemSpider ID7851

More details:






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

111-86-4 [RN]
1-Aminooctane
1-Octanamin [German] [ACD/IUPAC Name]
1-Octanamine [ACD/Index Name] [ACD/IUPAC Name]
1-Octanamine [French] [ACD/Index Name] [ACD/IUPAC Name]
1-octylamine
203-916-0 [EINECS]
4-04-00-00751 [Beilstein]
Caprylamine
Caprylylamine
More...

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

74988_FLUKA [DBID]
74989_FLUKA [DBID]
AI3-11522 [DBID]
AIDS018552 [DBID]
AIDS-018552 [DBID]
BRN 1679227 [DBID]
C01740 [DBID]
Jsp000892 [DBID]
MFCD00008247 [DBID]
NCGC00090924-01 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-34-50 Alfa Aesar B24193
      8 Alfa Aesar B24193
      9-20-23-26-36/37/39-45-57 Alfa Aesar B24193
      9-20-23-26-36/37/39-45-57-60 Alfa Aesar B24193
      Danger Alfa Aesar B24193
      Danger Biosynth Q-201486
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B24193
      GHS02; GHS05; GHS07; GHS09 Biosynth Q-201486
      H226; H302; H312; H314; H332; H400 Biosynth Q-201486
      H314-H400-H302-H312-H332 Alfa Aesar B24193
      Harmful/Corrosive SynQuest 3130-1-08
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B24193
      P273; P280; P305+P351+P338; P310 Biosynth Q-201486
  • Gas Chromatography
    • Retention Index (Kovats):

      1059 (estimated with error: 83) NIST Spectra mainlib_229179, replib_27643, replib_155094
      993 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 170 C; CAS no: 111864; Active phase: SE-30; Carrier gas: He; Substrate: Chromaton N Super (75-100 mesh); Data type: Kovats RI; Authors: Voelkel, A., Retention Indices and Thermodynamic Functions of Solution for Model Non-Ionic Surfactants in Standard Stationary Phases Determined by Gas Chromatography, J. Chromatogr., 387, 1987, 95-104.) NIST Spectra nist ri
      1038 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 111864; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85.) NIST Spectra nist ri
      1041 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 111864; Active phase: Apiezon L; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L., Gas Chromatographic Method of Identification of n-Aliphatic Amines Through the Use of Donor-Acceptor Interaction with Phosphate, Chromatographia, 6(12), 1973, 508-513.) NIST Spectra nist ri
      1022 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.26 m; Column type: Packed; Start T: 130 C; CAS no: 111864; Active phase: Apiezon L; Substrate: Teflon-Haloport; Data type: Kovats RI; Authors: Landault, C.; Guiochon, G., Separation des amines par chromatographie gaz-liquide en utilisant le teflon comme support, J. Chromatogr., 13, 1964, 327-336.) NIST Spectra nist ri
      1315 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111864; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1317 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 111864; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1318 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 111864; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1320 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 111864; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 111864; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1041 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111864; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 24(10), 2007, 1404-1408.) NIST Spectra nist ri
      1039.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 111864; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1028 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 111864; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1032 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 111864; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1038 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 111864; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1042 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 111864; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1043 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 111864; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1044 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 111864; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1046 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 111864; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1047 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 111864; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1049 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 111864; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1051 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 111864; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1057 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 111864; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1058 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.05 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 180 C; Start time: 2 min; CAS no: 111864; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Woolley, C.L.; Markides, K.E.; Lee, M.L.; Bartle, K.D., Deactivation of small diameter fused silica capillary columns with organosilicon hydrides, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 506-514.) NIST Spectra nist ri
      1316 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 111864; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 179.4±3.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 62.8±0.0 °C
Index of Refraction: 1.432
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.03
Polar Surface Area: 26 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 164.3±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) =  2.80
    Log Kow (Exper. database match) =  2.90
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.984  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  0 deg C
    BP  (exp database):  179.6 deg C
    VP  (exp database):  9.69E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3147
       log Kow used: 2.90 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  200 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1761.3 mg/L
    Wat Sol (Exper. database match) =  200.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-005  atm-m3/mole
   Group Method:   6.89E-005  atm-m3/mole
   Exper Database: 8.24E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.318E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (exp database)
  Log Kaw used:  -1.473  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9483
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9736  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7072
   Biowin6 (MITI Non-Linear Model):   0.8229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7980
 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):  129 Pa (0.969 mm Hg)
  Log Koa (Koawin est  ): 4.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-008 
       Octanol/air (Koa) model:  5.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.39E-007 
       Mackay model           :  1.86E-006 
       Octanol/air (Koa) model:  4.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.0654 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.35E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  702.2
      Log Koc:  2.846 

 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 = 1.533 (BCF = 34.12)
       log Kow used: 2.90 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000824 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.968  hours
    Half-Life from Model Lake :      116.8  hours   (4.866 days)

 Removal In Wastewater Treatment:
    Total removal:              29.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     4.09  percent
    Total to Air:               24.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.54            6.41         1000       
   Water     22.5            360          1000       
   Soil      75.6            720          1000       
   Sediment  0.313           3.24e+003    0          
     Persistence Time: 312 hr




                    

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