Hex-3-yne C6H10 structure

Flashcard maker : Ethan Carter

C6H10 structure
Molecular Formula C6H10
Average mass 82.144 Da
Density 0.7±0.1 g/cm3
Boiling Point 79.8±3.0 °C at 760 mmHg
Flash Point -14.4±0.0 °C
Molar Refractivity 27.9±0.3 cm3
Polarizability 11.0±0.5 10-24cm3
Surface Tension 25.4±3.0 dyne/cm
Molar Volume 110.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -103 °C Jean-Claude Bradley Open Melting Point Dataset 13193, 18775
    • Experimental Boiling Point:

      80-82 °C Alfa Aesar
      80-82 °C Alfa Aesar L02682
      81-82 °C SynQuest 78084, 1500-1-09
    • Experimental Vapor Pressure:

      186 mmHg SynQuest
      186 °C SynQuest 78084
      186 mmHg SynQuest 78084, 1500-1-09
    • Experimental Flash Point:

      -10 °C Alfa Aesar
      -10 °C Alfa Aesar
      -10 °F (-23.3333 °C)
      Alfa Aesar L02682
      -14 °C SynQuest 78084, 1500-1-09
    • Experimental Gravity:

      20 g/mL Merck Millipore 3474
      20 g/l Merck Millipore 3474, 820645
      25 g/mL SynQuest 1500-1-09
      0.721 g/mL Alfa Aesar L02682
      0.723 g/mL SynQuest 1500-1-09
    • Experimental Refraction Index:

      1.411 Alfa Aesar L02682
      1.411 SynQuest 78084, 1500-1-09
  • Miscellaneous
    • Safety:

      11-36/37/38 Alfa Aesar L02682
      11-36/37/38-65 Alfa Aesar L02682
      3 Alfa Aesar L02682
      7/9-16-26-33-37-43h-60 Alfa Aesar L02682
      9-16-26-29-33-37-62 Alfa Aesar L02682
      Danger Alfa Aesar L02682
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L02682
      FLAMMABLE / IRRITANT Alfa Aesar L02682
      H225-H304-H315-H319-H335 Alfa Aesar L02682
      P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L02682
      R11,R36/37/38,R65 SynQuest 1500-1-09, 78084
      S16,S23,S24/25,S26,S36/37/39,S45 SynQuest 1500-1-09, 78084
  • Gas Chromatography
    • Retention Index (Kovats):

      635 (estimated with error: 39) NIST Spectra mainlib_114499, replib_453, replib_19282, replib_19281
      619.8 (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: 928494; 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
      621.6 (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: 928494; 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
      623 (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: 928494; 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: 928494; 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
      619 (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: 928494; 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
      620 (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: 928494; 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: 928494; 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
      622 (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: 928494; 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
      624 (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: 86 C; CAS no: 928494; 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: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 928494; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      628 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 928494; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., 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: 60 C; CAS no: 928494; 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
      627 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 928494; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      630 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 928494; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      825 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 110 C; CAS no: 928494; 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
      829 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 928494; 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
      832 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 60 C; CAS no: 928494; 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
      843 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 60 C; CAS no: 928494; 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
    • Retention Index (Normal Alkane):

      640 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 928494; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902.) NIST Spectra nist ri
      672.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 928494; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 79.8±3.0 °C at 760 mmHg
Vapour Pressure: 97.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.7±0.8 kJ/mol
Flash Point: -14.4±0.0 °C
Index of Refraction: 1.416
Molar Refractivity: 27.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.05
ACD/KOC (pH 5.5): 425.67
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.05
ACD/KOC (pH 7.4): 425.67
Polar Surface Area: 0 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 110.9±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) = 2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 89.46 (Adapted Stein & Brown method)
 Melting Pt (deg C): -35.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 92.8 (Mean VP of Antoine & Grain methods)
 MP (exp database): -103 deg C
 BP (exp database): 81 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 239.1
 log Kow used: 2.57 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 559 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 760.97 mg/L
 Wat Sol (Exper. database match) = 559.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.90E-002 atm-m3/mole
 Group Method: 1.94E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.195E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.57 (KowWin est)
 Log Kaw used: -0.110 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.680
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7084
 Biowin2 (Non-Linear Model) : 0.8632
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0176 (weeks )
 Biowin4 (Primary Survey Model) : 3.7292 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5674
 Biowin6 (MITI Non-Linear Model): 0.7412
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7289
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4288
 BioHC Half-Life (days) : 2.6841

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.2E+004 Pa (89.9 mm Hg)
 Log Koa (Koawin est ): 2.680
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.5E-010 
 Octanol/air (Koa) model: 1.17E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.04E-009 
 Mackay model : 2E-008 
 Octanol/air (Koa) model: 9.4E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 29.2026 E-12 cm3/molecule-sec
 Half-Life = 0.366 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.395 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): 1.45E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 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 = 1.281 (BCF = 19.09)
 log Kow used: 2.57 (estimated)

 Volatilization from Water:
 Henry LC: 0.0194 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 0.9522 hours (57.13 min)
 Half-Life from Model Lake : 86.39 hours (3.599 days)

 Removal In Wastewater Treatment:
 Total removal: 88.39 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.36 percent
 Total to Air: 87.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.3 8.78 1000 
 Water 70.5 360 1000 
 Soil 18.7 720 1000 
 Sediment 0.55 3.24e+003 0 
 Persistence Time: 88 hr




 

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