Propyne C3H4 structure

Flashcard maker : Robert Carter

Molecular Formula C3H4
Average mass 40.064 Da
Density 0.6±0.1 g/cm3
Boiling Point -28.0±3.0 °C at 760 mmHg
Flash Point -91.1±1.4 °C
Molar Refractivity 13.8±0.3 cm3
Polarizability 5.5±0.5 10-24cm3
Surface Tension 19.9±3.0 dyne/cm
Molar Volume 61.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -102.7 °C Jean-Claude Bradley Open Melting Point Dataset 21315
      -102.7 °C SynQuest 1500-1-01
    • Experimental Boiling Point:

      -10 F (-23.3333 °C)
      NIOSH UK4250000
      -23.2 °C SynQuest 1500-1-01
    • Experimental Ionization Potent:

      10.36 Ev NIOSH UK4250000
    • Experimental Vapor Pressure:

      5.2 atm (3952 mmHg)
      NIOSH UK4250000
      74.7 mmHg SynQuest 1500-1-01
    • Experimental LogP:

      0.94 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
    • Experimental Flash Point:

      -51 °C SynQuest 1500-1-01
    • Experimental Freezing Point:

      -153 F (-102.7778 °C)
      NIOSH UK4250000
    • Experimental Gravity:

      -23.2 g/mL SynQuest 1500-1-01
      0.671 g/mL SynQuest 1500-1-01
    • Experimental Refraction Index:

      1.3863 SynQuest 1500-1-01
    • Experimental Solubility:

      Insoluble NIOSH UK4250000
  • Miscellaneous
    • Appearance:

      Colorless gas with a sweet odor. [Note: A fuel that is shipped as a liquefied compressed gas.] NIOSH UK4250000
    • Safety:

      Flammable/Irritant SynQuest 1500-1-01
      R11,R36/37/38,R43 SynQuest 1500-1-01
      S16,S23,S24/25,S26,S36/37/39,S45 SynQuest 1500-1-01
    • First-Aid:

      Eye: Frostbite Skin: Frostbite Breathing: Respiratory support NIOSH UK4250000
    • Exposure Routes:

      inhalation, skin and/or eye contact (liquid) NIOSH UK4250000
    • Symptoms:

      Irritation respiratory system; tremor, hyperexcitability, anesthesia; liquid: frostbite NIOSH UK4250000
    • Target Organs:

      respiratory system, central nervous system NIOSH UK4250000
    • Incompatibility:

      Strong oxidizers (such as chlorine), copper alloys [Note: Can decompose explosively at 4.5 to 5.6 atmospheres of pressure.] NIOSH UK4250000
    • Personal Protection:

      Skin: Frostbite Eyes: Frostbite Wash skin: No recommendation Remove: When wet (flammable) Change: No recommendation Provide: Frostbite wash NIOSH UK4250000
    • Exposure Limits:

      NIOSH REL : TWA 1000 ppm (1650 mg/m 3 ) OSHA PEL : TWA 1000 ppm (1650 mg/m 3 ) NIOSH UK4250000
  • Gas Chromatography
    • Retention Index (Kovats):

      317 (estimated with error: 39) NIST Spectra mainlib_18849
      328 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -40 C for 12 min; -40 – 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 – 220 C at 20 deg/min; hold 220 C for 2 min; CAS no: 74997; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Kovats RI; Authors: Hoekman, S.K., Improved gas chromatography procedure for speciated hydrocarbon measurements of vehicle emissions, J. Chromatogr., 639, 1993, 239-253.) NIST Spectra nist ri
      323.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.15 mm; Column length: 25 m; Column type: Capillary; Start T: 20 C; CAS no: 74997; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 2 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan’s atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 591, 1992, 297-301.) NIST Spectra nist ri
      339 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.15 mm; Column length: 12 m; Column type: Capillary; Start T: 30 C; CAS no: 74997; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C., Gas chromatography of Titan’s atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns, J. Chromatogr. A, 708, 1995, 283-291.) NIST Spectra nist ri
      311 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 100 C; CAS no: 74997; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan’s atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54.) NIST Spectra nist ri
      316 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 10 m; Column type: Capillary; Start T: 160 C; CAS no: 74997; Active phase: PoraPLOT Q; Carrier gas: H2; Phase thickness: 10 um; Data type: Kovats RI; Authors: Do, L.; Raulin, F., Gas chromatography of Titan’s atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 481, 1989, 45-54.) NIST Spectra nist ri
      297 (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: 74997; 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
      299 (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: 74997; 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
      340 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 10 m; Column type: Packed; Start T: 26 C; CAS no: 74997; Active phase: Squalane; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Analyse des hauts polymeres par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application a quelques hydrocarbures macromoleculaires purs, Bull. Soc. Chim. Fr., 4, 1966, 1351-1363.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      299 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74997; 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
      330 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 74997; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      313 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 74997; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri

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

Density: 0.6±0.1 g/cm3
Boiling Point: -28.0±3.0 °C at 760 mmHg
Vapour Pressure: 4565.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 21.6±0.8 kJ/mol
Flash Point: -91.1±1.4 °C
Index of Refraction: 1.364
Molar Refractivity: 13.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.68
ACD/KOC (pH 5.5): 105.06
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.68
ACD/KOC (pH 7.4): 105.06
Polar Surface Area: 0 Å2
Polarizability: 5.5±0.5 10-24cm3
Surface Tension: 19.9±3.0 dyne/cm
Molar Volume: 61.8±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) = 1.04
 Log Kow (Exper. database match) = 0.94
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 1.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): -107.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.67E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -102.7 deg C
 BP (exp database): -23.2 deg C
 VP (exp database): 4.31E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5852
 log Kow used: 0.94 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3640 mg/L (25 deg C)
 Exper. Ref: MCAULIFFE,C (1966)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 9222.7 mg/L
 Wat Sol (Exper. database match) = 3640.00
 Exper. Ref: MCAULIFFE,C (1966)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.61E-002 atm-m3/mole
 Group Method: 1.12E-002 atm-m3/mole
 Exper Database: 1.10E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.847E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.94 (exp database)
 Log Kaw used: -0.347 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.287
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7285
 Biowin2 (Non-Linear Model) : 0.9198
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1106 (weeks )
 Biowin4 (Primary Survey Model) : 3.7899 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5934
 Biowin6 (MITI Non-Linear Model): 0.8003
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7565
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.3929
 BioHC Half-Life (days) : 2.4710

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.75E+005 Pa (4.31E+003 mm Hg)
 Log Koa (Koawin est ): 1.287
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.22E-012 
 Octanol/air (Koa) model: 4.75E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.89E-010 
 Mackay model : 4.18E-010 
 Octanol/air (Koa) model: 3.8E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.1360 E-12 cm3/molecule-sec
 Half-Life = 1.499 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 17.987 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): 3.03E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.74
 Log Koc: 1.376 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.94 (expkow database)

 Volatilization from Water:
 Henry LC: 0.011 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.6796 hours (40.78 min)
 Half-Life from Model Lake : 60.49 hours (2.521 days)

 Removal In Wastewater Treatment:
 Total removal: 81.20 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.56 percent
 Total to Air: 80.61 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 32.2 43.4 1000 
 Water 64.1 360 1000 
 Soil 3.58 720 1000 
 Sediment 0.127 3.24e+003 0 
 Persistence Time: 97.4 hr




 

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