3-Octyne C8H14 structure

C8H14 structure
Molecular Formula C8H14
Average mass 110.197 Da
Density 0.8±0.1 g/cm3
Boiling Point 133.0±3.0 °C at 760 mmHg
Flash Point 22.0±11.2 °C
Molar Refractivity 37.1±0.3 cm3
Polarizability 14.7±0.5 10-24cm3
Surface Tension 27.2±3.0 dyne/cm
Molar Volume 143.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

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  • Gas Chromatography
    • Retention Index (Kovats):

      834 (estimated with error: 39) NIST Spectra mainlib_230806, replib_118185, replib_20140, replib_139457
      843 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 15232765; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Kuningas, K.; Rang, S.; Kailas, T., Relationship between the structure and retention of n-alkenes and n-alkynes on silicone phases, J. Chromatogr., 520, 1990, 137-148.) NIST Spectra nist ri
      819.28 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 15232765; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Sojak, L., Separation and identification of isomeric hydrocarbons by capillary gas chromatography and hyphenated spectrometric techniques, Petroleum & Coal, 46(3), 2004, 1-35.) NIST Spectra nist ri
      819.29 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 15232765; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Sojak, L., Separation and identification of isomeric hydrocarbons by capillary gas chromatography and hyphenated spectrometric techniques, Petroleum & Coal, 46(3), 2004, 1-35.) NIST Spectra nist ri
      819.37 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 15232765; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Sojak, L., Separation and identification of isomeric hydrocarbons by capillary gas chromatography and hyphenated spectrometric techniques, Petroleum & Coal, 46(3), 2004, 1-35.) NIST Spectra nist ri
      818 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 15232765; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rang, S.; Kuningas, K.; Orav, A.; Eisen, O., Capillary gas chromatography of n-alkynes. I. Retention indices, J. Chromatogr., 119, 1976, 451-460., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 107 m; Column type: Capillary; Start T: 80 C; CAS no: 15232765; Active phase: Squalane; Carrier gas: H2; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Sojak, L.; Farkas, P.; Ostrovsky, I.; Janak, J.; Chretien, J.R., Capillary gas chromatography of C5 – C13 branched alkynes on squalane and liquid crystal stationary phases, J. Chromatogr., 557, 1991, 241-253.) NIST Spectra nist ri
      820.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 80 m; Column type: Capillary; Start T: 50 C; CAS no: 15232765; Active phase: Squalane; Data type: Kovats RI; Authors: Welsch, Th.; Engewald, W.; Berger, P., IX. Das gas-chromatographische Retentionsverhalten isomerer Octine and Octadiine, Chromatographia, 11(1), 1978, 5-9.) NIST Spectra nist ri
      815 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 15232765; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rang, S.; Kuningas, K.; Orav, A.; Eisen, O., Capillary gas chromatography of n-alkynes. I. Retention indices, J. Chromatogr., 119, 1976, 451-460.) NIST Spectra nist ri
      816 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 110 C; CAS no: 15232765; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rang, S.; Kuningas, K.; Orav, A.; Eisen, O., Capillary gas chromatography of n-alkynes. I. Retention indices, J. Chromatogr., 119, 1976, 451-460., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 120 C; CAS no: 15232765; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rang, S.; Kuningas, K.; Orav, A.; Eisen, O., Capillary gas chromatography of n-alkynes. I. Retention indices, J. Chromatogr., 119, 1976, 451-460.) NIST Spectra nist ri
      817 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 15232765; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rang, S.; Kuningas, K.; Orav, A.; Eisen, O., Capillary gas chromatography of n-alkynes. I. Retention indices, J. Chromatogr., 119, 1976, 451-460.) NIST Spectra nist ri
      821 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 80 C; CAS no: 15232765; Active phase: Squalane; Data type: Kovats RI; Authors: Orav, A.; Eisen, O., The retention indexes for alkenes, alkynes and cyclenes on capillary columns, Izv. Akad. Nauk Est. SSR, Khim. Geol., 21(1), 1972, 39-47.) NIST Spectra nist ri
      1012 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 110 C; CAS no: 15232765; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 15232765; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1013 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 60 C; CAS no: 15232765; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      1024.9 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 70 C; CAS no: 15232765; Active phase: PEG 4000; Data type: Kovats RI; Authors: Orav, A.; Eisen, O., The retention indexes for alkenes, alkynes and cyclenes on capillary columns, Izv. Akad. Nauk Est. SSR, Khim. Geol., 21(1), 1972, 39-47.) 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: 133.0±3.0 °C at 760 mmHg
Vapour Pressure: 10.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.9±0.0 kJ/mol
Flash Point: 22.0±11.2 °C
Index of Refraction: 1.429
Molar Refractivity: 37.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.25
ACD/KOC (pH 5.5): 1117.19
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.25
ACD/KOC (pH 7.4): 1117.19
Polar Surface Area: 0 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 143.9±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) = 3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 136.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): -10.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 10.7 (Mean VP of Antoine & Grain methods)
 MP (exp database): -103.9 deg C
 BP (exp database): 133.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 29.05
 log Kow used: 3.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 86.085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.34E-002 atm-m3/mole
 Group Method: 3.88E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.341E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.55 (KowWin est)
 Log Kaw used: 0.135 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.415
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8035
 Biowin2 (Non-Linear Model) : 0.9640
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2540 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9578 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5828
 Biowin6 (MITI Non-Linear Model): 0.7505
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4632
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5616
 BioHC Half-Life (days) : 3.6442

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.33E+003 Pa (9.96 mm Hg)
 Log Koa (Koawin est ): 3.415
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.26E-009 
 Octanol/air (Koa) model: 6.38E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.16E-008 
 Mackay model : 1.81E-007 
 Octanol/air (Koa) model: 5.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.9792 E-12 cm3/molecule-sec
 Half-Life = 0.334 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.014 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
 Half-Life = 382.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 1.31E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 506.7
 Log Koc: 2.705 

 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 = 2.037 (BCF = 108.9)
 log Kow used: 3.55 (estimated)

 Volatilization from Water:
 Henry LC: 0.0388 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.087 hours
 Half-Life from Model Lake : 99.88 hours (4.162 days)

 Removal In Wastewater Treatment:
 Total removal: 94.13 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 8.02 percent
 Total to Air: 86.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.44 8.02 1000 
 Water 43.6 208 1000 
 Soil 48.5 416 1000 
 Sediment 1.44 1.87e+003 0 
 Persistence Time: 112 hr




 

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