ChemSpider 2D Image | Hept-1-yne | C7H12

Hept-1-yne

  • Molecular FormulaC7H12
  • Average mass96.170 Da
  • Monoisotopic mass96.093903 Da
  • ChemSpider ID11845

More details:






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

Hept-1-yne [Wiki]
1-Heptin [German] [ACD/IUPAC Name]
1-Heptyne [ACD/Index Name] [ACD/IUPAC Name]
1-Heptyne [French] [ACD/Index Name] [ACD/IUPAC Name]
211-051-5 [EINECS]
628-71-7 [RN]
Amylacetylene
Hept-1-in
MFCD00009529 [MDL number]
1-Heptyne (8CI, 9CI)
More...

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

244414_ALDRICH [DBID]
51950_FLUKA [DBID]
NSC 9710 [DBID]
NSC9710 [DBID]
Z3NF9SSH6K [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11/1/1965 12:00:00 AM Alfa Aesar A11130
      11-65 Alfa Aesar A11130
      3 Alfa Aesar A11130
      9-16-29-33-62 Alfa Aesar A11130
      Danger Alfa Aesar A11130
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A11130
      H225-H304 Alfa Aesar A11130
      Highly Flammable/Harmful/Irritant SynQuest 1500-1-X0, 60661
      Nov-65 Alfa Aesar A11130
      P210-P243-P301+P330+P331-P315-P403+P233 Alfa Aesar A11130
  • Gas Chromatography
    • Retention Index (Kovats):

      715 (estimated with error: 39) NIST Spectra mainlib_231489, replib_19654, replib_36304
      711 (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: 628717; 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
      687.3 (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: 628717; 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
      688.2 (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: 628717; 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
      689 (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: 628717; 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
      684 (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: 628717; 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: 628717; 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: 628717; 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: 628717; 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: 628717; 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: 628717; 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
      685.3 (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: 628717; 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
      686 (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: 628717; 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: 27 C; CAS no: 628717; 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: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 628717; 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: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 628717; 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: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 628717; 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
      687.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 70 C; CAS no: 628717; 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
      688.4 (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: 628717; 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
      687 (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: 628717; 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
      929 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 110 C; CAS no: 628717; 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
      934 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 628717; 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
      938 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 60 C; CAS no: 628717; 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
      947 (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: 628717; 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):

      686 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 628717; 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
      687 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 628717; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri
      720.9 (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: 628717; 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
    • Retention Index (Linear):

      712 (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: 628717; 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: 99.7±3.0 °C at 760 mmHg
Vapour Pressure: 43.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.5±0.8 kJ/mol
Flash Point: -2.2±0.0 °C
Index of Refraction: 1.419
Molar Refractivity: 32.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.83
ACD/KOC (pH 5.5): 1619.85
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.83
ACD/KOC (pH 7.4): 1619.85
Polar Surface Area: 0 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 127.8±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  43.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -81 deg C
    BP  (exp database):  99.7 deg C
    VP  (exp database):  5.25E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  94.08
       log Kow used: 3.01 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  94 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.42 mg/L
    Wat Sol (Exper. database match) =  94.00
       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 :   4.99E-002  atm-m3/mole
   Group Method:   6.14E-002  atm-m3/mole
   Exper Database: 7.07E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.878E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  0.461  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8102
   Biowin2 (Non-Linear Model)     :   0.9703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2850  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9781  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6241
   Biowin6 (MITI Non-Linear Model):   0.8156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5427
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6585
     BioHC Half-Life (days)     :   4.5549

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7E+003 Pa (52.5 mm Hg)
  Log Koa (Koawin est  ): 2.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-010 
       Octanol/air (Koa) model:  8.69E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-008 
       Mackay model           :  3.43E-008 
       Octanol/air (Koa) model:  6.95E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2910 E-12 cm3/molecule-sec
      Half-Life =     0.870 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.443 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): 2.49E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 1.616 (BCF = 41.28)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.0707 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.009  hours
    Half-Life from Model Lake :      93.23  hours   (3.885 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.53  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:               93.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.4            20.8         1000       
   Water     61.7            208          1000       
   Soil      15              416          1000       
   Sediment  0.793           1.87e+003    0          
     Persistence Time: 79.2 hr




                    

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