Pent-1-yne C5H8 structure

C5H8 structure
Molecular Formula C5H8
Average mass 68.117 Da
Density 0.7±0.1 g/cm3
Boiling Point 40.9±3.0 °C at 760 mmHg
Flash Point -42.8±1.4 °C
Molar Refractivity 23.0±0.3 cm3
Polarizability 9.1±0.5 10-24cm3
Surface Tension 24.1±3.0 dyne/cm
Molar Volume 94.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-36/37/38-65 Alfa Aesar L02479
      3 Alfa Aesar L02479
      3-9-16-23-26-33-36/37-60-62 Alfa Aesar L02479
      9-16-26-29-33-37-62 Alfa Aesar L02479
      Danger Alfa Aesar L02479
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L02479
      H225-H304-H315-H319-H335 Alfa Aesar L02479
      Highly Flammable/Harmful/Irritant SynQuest 1500-1-X1, 60662
      P210-P280g-P301+P310-P305+P351+P338-P315-P403 Alfa Aesar L02479
      R11,R36/37/38,R65 SynQuest 1500-1-X1
      S9,S16,S23,S24/25,S26,S36/37/39,S45,S62 SynQuest 1500-1-X1
  • Gas Chromatography
    • Retention Index (Kovats):

      516 (estimated with error: 39) NIST Spectra mainlib_231202, replib_19047, replib_218
      484 (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: 627190; 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: 627190; 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: 627190; 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: 627190; 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: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 27 C; CAS no: 627190; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Heberger, K., Identification of C5H8 Isomers Through Reactions of Singlet Methylene, CH2(a1A1), with Unsaturated Hydrocarbons Using Capillary Gas Chromatography – Mass Spectrometry, Analyst, 115, 1990, 725-729.) NIST Spectra nist ri
      510 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 75 C; CAS no: 627190; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Heberger, K., Identification of C5H8 Isomers Through Reactions of Singlet Methylene, CH2(a1A1), with Unsaturated Hydrocarbons Using Capillary Gas Chromatography – Mass Spectrometry, Analyst, 115, 1990, 725-729.) NIST Spectra nist ri
      517 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 30 C; CAS no: 627190; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.50 um; Data type: Kovats RI; Authors: Heberger, K., Identification of C5H8 Isomers Through Reactions of Singlet Methylene, CH2(a1A1), with Unsaturated Hydrocarbons Using Capillary Gas Chromatography – Mass Spectrometry, Analyst, 115, 1990, 725-729.) NIST Spectra nist ri
      484.4 (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: 627190; 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
      484.8 (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: 627190; 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
      484.5 (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: 627190; 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
      484.9 (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: 627190; 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
    • Retention Index (Normal Alkane):

      484 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 627190; 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., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 627190; 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
    • Retention Index (Linear):

      509 (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: 627190; 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: 0.7±0.1 g/cm3
Boiling Point: 40.9±3.0 °C at 760 mmHg
Vapour Pressure: 428.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.3±0.8 kJ/mol
Flash Point: -42.8±1.4 °C
Index of Refraction: 1.401
Molar Refractivity: 23.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.21
ACD/KOC (pH 5.5): 255.61
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.21
ACD/KOC (pH 7.4): 255.61
Polar Surface Area: 0 Å2
Polarizability: 9.1±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 94.8±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) = 2.03
 Log Kow (Exper. database match) = 1.98
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 55.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): -80.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 442 (Mean VP of Antoine & Grain methods)
 MP (exp database): -90 deg C
 BP (exp database): 40.1 deg C
 VP (exp database): 4.36E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 804.3
 log Kow used: 1.98 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1570 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1322.3 mg/L
 Wat Sol (Exper. database match) = 1570.00
 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 : 2.83E-002 atm-m3/mole
 Group Method: 3.08E-002 atm-m3/mole
 Exper Database: 2.49E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.926E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.98 (exp database)
 Log Kaw used: 0.008 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.972
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7151
 Biowin2 (Non-Linear Model) : 0.8851
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0486 (weeks )
 Biowin4 (Primary Survey Model) : 3.7495 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6087
 Biowin6 (MITI Non-Linear Model): 0.8081
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8085
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5257
 BioHC Half-Life (days) : 3.3549

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.81E+004 Pa (436 mm Hg)
 Log Koa (Koawin est ): 1.972
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.16E-011 
 Octanol/air (Koa) model: 2.3E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.86E-009 
 Mackay model : 4.13E-009 
 Octanol/air (Koa) model: 1.84E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.4649 E-12 cm3/molecule-sec
 Half-Life = 1.130 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.561 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): 3E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 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 = 0.825 (BCF = 6.677)
 log Kow used: 1.98 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0249 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.8616 hours (51.70 min)
 Half-Life from Model Lake : 78.61 hours (3.275 days)

 Removal In Wastewater Treatment:
 Total removal: 90.66 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.63 percent
 Total to Air: 90.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 23.2 22.9 1000 
 Water 71.2 360 1000 
 Soil 5.37 720 1000 
 Sediment 0.246 3.24e+003 0 
 Persistence Time: 87 hr




 

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