ChemSpider 2D Image | dec-1-yne | C10H18

dec-1-yne

  • Molecular FormulaC10H18
  • Average mass138.250 Da
  • Monoisotopic mass138.140854 Da
  • ChemSpider ID12456

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dec-1-yne
1-Decin [German] [ACD/IUPAC Name]
1-Decyne [ACD/Index Name] [ACD/IUPAC Name]
1-Décyne [French] [ACD/IUPAC Name]
Dec-1-in
Decyne [Wiki]
Octylacetylene
1-C10H18
212-132-8 [EINECS]
27381-15-3 [RN]
More...

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

244384_ALDRICH [DBID]
MFCD00009576 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      10 Alfa Aesar A11171
      3 Alfa Aesar A11171
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A11171
      H226 Alfa Aesar A11171
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A11171
  • Gas Chromatography
    • Retention Index (Kovats):

      1013 (estimated with error: 39) NIST Spectra mainlib_21116, replib_3522, replib_139568, replib_232356
      1012 (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: 764932; 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
      987.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 764932; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242.) NIST Spectra nist ri
      988.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 764932; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      989 (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: 764932; 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
      983 (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: 764932; 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
      984 (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: 764932; 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: 110 C; CAS no: 764932; 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: 764932; 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: 130 C; CAS no: 764932; 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: 90 C; CAS no: 764932; 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
      995 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 764932; Active phase: Apiezon L; 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
      996 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 764932; Active phase: Apiezon L; 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
      997 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 764932; Active phase: Apiezon L; 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
      986.7 (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: 764932; 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
      1215.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 764932; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.13 um; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Kailas, T.; Koplimets, E.; Rang, S., Effect of adsorption on the retention values in capillary columns coated with OV-225 and PEG 20M, J. Chromatogr. A, 659, 1994, 143-150.) NIST Spectra nist ri
      1221.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 764932; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.19 um; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Kailas, T.; Koplimets, E.; Rang, S., Effect of adsorption on the retention values in capillary columns coated with OV-225 and PEG 20M, J. Chromatogr. A, 659, 1994, 143-150.) NIST Spectra nist ri
      1226.3 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 764932; Active phase: PEG-20M; Carrier gas: He; Phase thickness: 0.22 um; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Kailas, T.; Koplimets, E.; Rang, S., Effect of adsorption on the retention values in capillary columns coated with OV-225 and PEG 20M, J. Chromatogr. A, 659, 1994, 143-150.) NIST Spectra nist ri
      1232 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 140 C; CAS no: 764932; 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
      1233 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 110 C; CAS no: 764932; 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: 120 C; CAS no: 764932; 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
      1234 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 100 C; CAS no: 764932; 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
      1235 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 764932; 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
      1211.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 61 C; CAS no: 764932; Active phase: PEG-20M; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of n-tridecenes, n-tetradecenes and C10-C14 n-alkynes on polyethylene glycol 20m of different polarity, Eesti NSV Tead. Akad. Toim. Keem., 34(2), 1985, 105-113.) NIST Spectra nist ri
      1212.1 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 764932; Active phase: PEG-20M; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of n-tridecenes, n-tetradecenes and C10-C14 n-alkynes on polyethylene glycol 20m of different polarity, Eesti NSV Tead. Akad. Toim. Keem., 34(2), 1985, 105-113.) NIST Spectra nist ri
      1226.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 764932; Active phase: PEG-20M; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of n-tridecenes, n-tetradecenes and C10-C14 n-alkynes on polyethylene glycol 20m of different polarity, Eesti NSV Tead. Akad. Toim. Keem., 34(2), 1985, 105-113.) NIST Spectra nist ri
      1228.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 61 C; CAS no: 764932; Active phase: PEG-20M; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of n-tridecenes, n-tetradecenes and C10-C14 n-alkynes on polyethylene glycol 20m of different polarity, Eesti NSV Tead. Akad. Toim. Keem., 34(2), 1985, 105-113.) NIST Spectra nist ri
      1230 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 764932; Active phase: PEG-20M; Data type: Kovats RI; Authors: Orav, A.; Kuningas, K.; Rang, S.; Eisen, O., Capillary gas chromatography of n-tridecenes, n-tetradecenes and C10-C14 n-alkynes on polyethylene glycol 20m of different polarity, Eesti NSV Tead. Akad. Toim. Keem., 34(2), 1985, 105-113.) NIST Spectra nist ri
    • Retention Index (Linear):

      1014 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 764932; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) 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: 173.4±3.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.3±0.8 kJ/mol
Flash Point: 50.0±0.0 °C
Index of Refraction: 1.434
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.62
ACD/BCF (pH 5.5): 1897.40
ACD/KOC (pH 5.5): 7728.63
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1897.40
ACD/KOC (pH 7.4): 7728.63
Polar Surface Area: 0 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 177.4±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -44 deg C
    BP  (exp database):  174 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.686
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5416 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-001  atm-m3/mole
   Group Method:   1.73E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.588E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  0.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7902
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9173  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6472
   Biowin6 (MITI Non-Linear Model):   0.8264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6207
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8577
     BioHC Half-Life (days)     :   7.2059

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  212 Pa (1.59 mm Hg)
  Log Koa (Koawin est  ): 3.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-008 
       Octanol/air (Koa) model:  1.55E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.11E-007 
       Mackay model           :  1.13E-006 
       Octanol/air (Koa) model:  1.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.5302 E-12 cm3/molecule-sec
      Half-Life =     0.647 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.765 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): 8.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 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 = 1.750 (BCF = 56.26)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.173 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.204  hours
    Half-Life from Model Lake :      111.7  hours   (4.655 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    33.23  percent
    Total to Air:               65.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.68            15.5         1000       
   Water     31              360          1000       
   Soil      51              720          1000       
   Sediment  11.3            3.24e+003    0          
     Persistence Time: 197 hr




                    

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