Dibutylamine C8H19N structure

C8H19N structure
Molecular Formula C8H19N
Average mass 129.243 Da
Density 0.8±0.1 g/cm3
Boiling Point 163.0±8.0 °C at 760 mmHg
Flash Point 41.1±0.0 °C
Molar Refractivity 42.7±0.3 cm3
Polarizability 16.9±0.5 10-24cm3
Surface Tension 24.9±3.0 dyne/cm
Molar Volume 169.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with an amine odour Oxford University Chemical Safety Data (No longer updated) More details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

      Stable. Combustible. Incompatible with strong oxidizing agents, mostcommon metals, strong acids. Vapoursmay flow over surfaces to a distant source of ignition. Can formexplosive mixtures with air. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 360 mg kg-1, SKN-RBT LD50 1010 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-20/21/22 Alfa Aesar A11671
      2 Alfa Aesar A11671
      8 Alfa Aesar A11671
      DANGER: FLAMMABLE, POISON, CORROSIVE, burns skin & eyes. Alfa Aesar A11671
      DANGER: FLAMMABLE, POISON, CORROSIVE, irritant Alfa Aesar A11671
      GHS02; GHS07 Biosynth W-108664
      H226; H302; H312; H332 Biosynth W-108664
      H226-H302-H312-H332 Alfa Aesar A11671
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar A11671
      P280 Biosynth W-108664
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A11671
      Warning Biosynth W-108664
  • Gas Chromatography
    • Retention Index (Kovats):

      1015 (estimated with error: 83) NIST Spectra mainlib_228624, replib_2791, replib_26902
      943 (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: 111922; 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., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 130 C; CAS no: 111922; Active phase: OV-101; Carrier gas: Ar; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Osmialowski, K.; Halkiewicz, J.; Radecki, A.; Kaliszan, R., Quantum chemical parameters in correlation analysis of gas-liquid chromatographic retention indices of amines, J. Chromatogr., 346, 1985, 53-60.) NIST Spectra nist ri
      951 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 111922; Active phase: PMS-100; 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
      952 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 130 C; CAS no: 111922; Active phase: PMS-100; 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 non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 111922; Active phase: PMS-100; 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
      947 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 100 C; CAS no: 111922; Active phase: Apiezon L; Carrier gas: N2; Substrate: Chromosorb GAW; Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, N.L.; Svetlova, N.I.; Grigor’eva, D.N., Gas-chromatographic separation of secondary normal alphatic amines, J. Anal. Chem. USSR (Engl. Transl.), 35(10), 1980, 1280-1285, In original 1976-1981., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 111922; 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
      948 (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: 111922; 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
      1090 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111922; 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
      1095 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 111922; 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
      1100 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 111922; 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
      1103 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 111922; 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
      1106 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 111922; 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: 150 C; CAS no: 111922; 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):

      947 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 111922; 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
      943 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 111922; Active phase: OV-101; Data type: Normal alkane RI; Authors: Qi, Y.; Yang, J.; Xu, L., correlation analysis of the structures and gas liquid chromatographic retention indices of amines, Chin. J. Anal. Chem., 28(2), 2000, 223-227.) NIST Spectra nist ri
      963.9 (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: 111922; 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

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

Density: 0.8±0.1 g/cm3
Boiling Point: 163.0±8.0 °C at 760 mmHg
Vapour Pressure: 2.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 41.1±0.0 °C
Index of Refraction: 1.418
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 12 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 169.4±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) = 2.77
 Log Kow (Exper. database match) = 2.83
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 161.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): -29.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.56 (Mean VP of Antoine & Grain methods)
 MP (exp database): -62 deg C
 BP (exp database): 159.6 deg C
 VP (exp database): 2.59E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3611
 log Kow used: 2.83 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3500 mg/L (25 deg C)
 Exper. Ref: CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4282.4 mg/L
 Wat Sol (Exper. database match) = 3500.00
 Exper. Ref: CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.11E-005 atm-m3/mole
 Group Method: 1.04E-004 atm-m3/mole
 Exper Database: 8.90E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.206E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.83 (exp database)
 Log Kaw used: -2.439 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.269
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0567
 Biowin2 (Non-Linear Model) : 0.9975
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.5347 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2427 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6582
 Biowin6 (MITI Non-Linear Model): 0.7550
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3747
 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): 345 Pa (2.59 mm Hg)
 Log Koa (Koawin est ): 5.269
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.69E-009 
 Octanol/air (Koa) model: 4.56E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.14E-007 
 Mackay model : 6.95E-007 
 Octanol/air (Koa) model: 3.65E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 89.8264 E-12 cm3/molecule-sec
 Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.429 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.04E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 527.5
 Log Koc: 2.722 

 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 = 1.479 (BCF = 30.14)
 log Kow used: 2.83 (expkow database)

 Volatilization from Water:
 Henry LC: 8.9E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 8.639 hours
 Half-Life from Model Lake : 189.6 hours (7.899 days)

 Removal In Wastewater Treatment:
 Total removal: 8.64 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.25 percent
 Total to Air: 4.28 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.594 2.86 1000 
 Water 26.2 208 1000 
 Soil 72.9 416 1000 
 Sediment 0.253 1.87e+003 0 
 Persistence Time: 260 hr




 

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