Cyclohexylamine C6H13N structure

C6H13N structure
Molecular Formula C6H13N
Average mass 99.174 Da
Density 0.9±0.1 g/cm3
Boiling Point 134.5±0.0 °C at 760 mmHg
Flash Point 32.2±0.0 °C
Molar Refractivity 31.2±0.3 cm3
Polarizability 12.4±0.5 10-24cm3
Surface Tension 31.5±3.0 dyne/cm
Molar Volume 114.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless or yellow liquid with a strong, fishy, amine-like odor. NIOSH GX0700000
      colourless liquid with a strong amine odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with strong oxidizing agents,strong acids, copper and its alloys and salts, rubber, leather. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 156 mg kg-1, SKN-RBT LD50 320 mg kg-1, IPR-RAT LD50 200 mg kg-1, SCU-MUS LD50 1150 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-26-36/37/39-45 Alfa Aesar A15851
      10-21/22-34-62 Alfa Aesar A15851
      26-36/37/39-45 Alfa Aesar A15851
      8 Alfa Aesar A15851
      Danger Alfa Aesar A15851
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A15851
      DANGER: CORROSIVE, FLAMMABLE, burns skin and eyes Alfa Aesar A15851
      H314-H226-H361f-H302-H312 Alfa Aesar A15851
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A15851
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH GX0700000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH GX0700000
    • Symptoms:

      Irritation eyes, skin, mucous membrane, respiratory system; eye, skin burns; skin sensitization; cough, pulmonary edema; drowsiness, dizziness; diarrhea, nausea, vomiting NIOSH GX0700000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH GX0700000
    • Incompatibility:

      Oxidizers, organic compounds, acid anhydrides, acid chlorides, acids, lead [Note: Corrosive to copper, aluminum, zinc & galvanized steel.] NIOSH GX0700000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench NIOSH GX0700000
    • Exposure Limits:

      NIOSH REL : TWA 10 ppm (40 mg/m 3 ) OSHA PEL ?: none NIOSH GX0700000
  • Gas Chromatography
    • Retention Index (Kovats):

      924 (estimated with error: 83) NIST Spectra mainlib_125147, replib_290818, replib_228934
      857 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 108918; 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., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 108918; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) NIST Spectra nist ri
      863 (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: 108918; 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
      1230 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 108918; 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
      1251 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 108918; 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
      1257 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 108918; 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
      1265 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 108918; 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
      1267 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 108918; 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):

      848 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 108918; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      855 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 108918; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      862 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 108918; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      870 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 108918; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 1160, 2007, 276-288.) NIST Spectra nist ri
      851 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 108918; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      845.9 (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: 108918; 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
    • Retention Index (Linear):

      857 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 270 C; Start time: 1 min; CAS no: 108918; Active phase: DB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Linear RI; Authors: Bartelt, R.J., Calibration of a commercial solid-phase microextraction device for measuring headspace concentrations of organic volatiles, Anal. Chem., 69, 1997, 364-372.) NIST Spectra nist ri
      851 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108918; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      862 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 108918; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri
      1222 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 108918; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 134.5±0.0 °C at 760 mmHg
Vapour Pressure: 8.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.1±0.0 kJ/mol
Flash Point: 32.2±0.0 °C
Index of Refraction: 1.460
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 114.0±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) = 1.63
 Log Kow (Exper. database match) = 1.49
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 144.85 (Adapted Stein & Brown method)
 Melting Pt (deg C): -27.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.35 (Mean VP of Antoine & Grain methods)
 MP (exp database): -17.7 deg C
 BP (exp database): 134 deg C
 VP (exp database): 1.01E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6.396e+004
 log Kow used: 1.49 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0679e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.38E-005 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.16E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.704E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.49 (exp database)
 Log Kaw used: -3.769 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.259
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8542
 Biowin2 (Non-Linear Model) : 0.9376
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0044 (weeks )
 Biowin4 (Primary Survey Model) : 3.7479 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5615
 Biowin6 (MITI Non-Linear Model): 0.6062
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4528
 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): 1.35E+003 Pa (10.1 mm Hg)
 Log Koa (Koawin est ): 5.259
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.23E-009 
 Octanol/air (Koa) model: 4.46E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.05E-008 
 Mackay model : 1.78E-007 
 Octanol/air (Koa) model: 3.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 55.3610 E-12 cm3/molecule-sec
 Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.318 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.29E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 40.37
 Log Koc: 1.606 

 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 = 0.447 (BCF = 2.801)
 log Kow used: 1.49 (expkow database)

 Volatilization from Water:
 Henry LC: 4.16E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 141.2 hours (5.882 days)
 Half-Life from Model Lake : 1624 hours (67.65 days)

 Removal In Wastewater Treatment:
 Total removal: 2.20 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.87 percent
 Total to Air: 0.23 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.609 4.64 1000 
 Water 38.7 360 1000 
 Soil 60.6 720 1000 
 Sediment 0.0916 3.24e+003 0 
 Persistence Time: 372 hr




 

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