Acetylene C2H2 structure

Flashcard maker : August Dunbar

Molecular Formula C2H2
Average mass 26.037 Da
Density 0.6±0.1 g/cm3
Boiling Point -84.0±9.0 °C at 760 mmHg
Flash Point -118.7±12.9 °C
Molar Refractivity 9.0±0.3 cm3
Polarizability 3.6±0.5 10-24cm3
Surface Tension 16.0±3.0 dyne/cm
Molar Volume 45.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -80.8 °C Oxford University Chemical Safety Data (No longer updated)
      -80.8 °C Jean-Claude Bradley Open Melting Point Dataset 15571
      -80.7 °C Jean-Claude Bradley Open Melting Point Dataset 21323
    • Experimental Boiling Point:

      -84 °C (Sublimes) Oxford University Chemical Safety Data (No longer updated)
    • Experimental Ionization Potent:

      11.4 Ev NIOSH AO9600000
    • Experimental Vapor Pressure:

      44.2 atm (33592 mmHg)
      NIOSH AO9600000
    • Experimental LogP:

      0.37 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
    • Experimental Freezing Point:

      -119 F (-83.8889 °C)
      (Sublimes) NIOSH AO9600000
    • Experimental Solubility:

      2% NIOSH AO9600000
  • Miscellaneous
    • Appearance:

      Colorless gas with a faint, ethereal odor. [Note: Commercial grade has a garlic-like odor. Shipped under pressure dissolved in acetone.] NIOSH AO9600000
      Colourless gas with garlic-like ordour Oxford University Chemical Safety Data (No longer updated)
    • Stability:

      Stable. Extremely flammable. Readily forms explosivemixtures with air. Even small amounts of acetylene/airmixtures (for example a balloon the size of a grapefruit) can produce damaging explosions if t
      he mix is closeto stoichiometric. Therefore acetylene/air explosions, if carried outas part of a chemistry show or a classroom demonstration,should be approached with extreme caution. Oxford University Chemical Safety Data (No longer updated)
    • Toxicity:

      http://ptcl.chem.ox.ac.uk/MSDS/AB/abamectin.html Oxford University Chemical Safety Data (No longer updated)
    • Safety:

      Safety glasses. Good ventilation. Use ear protection ifdoing an acetylene/air explosion as a demonstration and take appropriate precautionsto prevent harm to your audience! 2000 mg kg-1 Oxford University Chemical Safety Data (No longer updated)
    • First-Aid:

      Eye: Frostbite Skin: Frostbite Breathing: Fresh air NIOSH AO9600000
    • Exposure Routes:

      inhalation, skin and/or eye contact (liquid) NIOSH AO9600000
    • Symptoms:

      Headache, dizziness; asphyxia; liquid: frostbite NIOSH AO9600000
    • Target Organs:

      central nervous system, respiratory system NIOSH AO9600000
    • Incompatibility:

      Zinc; oxygen & other oxidizing agents such as halogens [Note: Forms explosive acetylide compounds with copper, mercury, silver & brasses (containing more than 66% copper).] NIOSH AO9600000
    • Personal Protection:

      Skin: Frostbite Eyes: Frostbite Wash skin: No recommendation Remove: When wet (flammable) Change: No recommendation Provide: Frostbite wash NIOSH AO9600000
    • Exposure Limits:

      NIOSH REL : C 2500 ppm (2662 mg/m 3 ) OSHA PEL : none NIOSH AO9600000
  • Gas Chromatography
    • Retention Index (Kovats):

      198 (estimated with error: 39) NIST Spectra mainlib_18810, replib_18811, replib_8
      195 (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: 74862; 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
      155 (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: 74862; 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
      156 (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: 74862; 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: 74862; 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
      157 (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: 74862; 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
    • Retention Index (Normal Alkane):

      156 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74862; 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
      176 (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: 74862; 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., 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: 74862; 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
      155 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74862; 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
      165 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 74862; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      182 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 74862; Active phase: Porapack Q; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Rodin, A.A., Gas chromatographic identification of some volatile toxic fluorine containing compounds by precalculated retention indices, J. Ecol. Chem. (Rus.), 13(1), 2004, 22-28.) 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: -84.0±9.0 °C at 760 mmHg
Vapour Pressure: 69690.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 21.1±0.8 kJ/mol
Flash Point: -118.7±12.9 °C
Index of Refraction: 1.316
Molar Refractivity: 9.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.24
ACD/KOC (pH 5.5): 40.62
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.24
ACD/KOC (pH 7.4): 40.62
Polar Surface Area: 0 Å2
Polarizability: 3.6±0.5 10-24cm3
Surface Tension: 16.0±3.0 dyne/cm
Molar Volume: 45.8±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) = 0.50
 Log Kow (Exper. database match) = 0.37
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -36.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): -154.04 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.81E+004 (Mean VP of Antoine & Grain methods)
 MP (exp database): -80.7 deg C
 BP (exp database): -84.7 deg C
 VP (exp database): 4.04E+04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.476e+004
 log Kow used: 0.37 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1200 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12559 mg/L
 Wat Sol (Exper. database match) = 1200.00
 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 : 2.40E-002 atm-m3/mole
 Group Method: 2.45E-002 atm-m3/mole
 Exper Database: 2.17E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.764E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.37 (exp database)
 Log Kaw used: -0.052 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 0.422
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7351
 Biowin2 (Non-Linear Model) : 0.9333
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1416 (weeks )
 Biowin4 (Primary Survey Model) : 3.8102 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6347
 Biowin6 (MITI Non-Linear Model): 0.8550
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4898
 BioHC Half-Life (days) : 3.0886

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.39E+006 Pa (4.04E+004 mm Hg)
 Log Koa (Koawin est ): 0.422
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.57E-013 
 Octanol/air (Koa) model: 6.49E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.01E-011 
 Mackay model : 4.46E-011 
 Octanol/air (Koa) model: 5.19E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.8150 E-12 cm3/molecule-sec
 Half-Life = 13.124 Days (12-hr day; 1.5E6 OH/cm3)
 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): 3.23E-011 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 14.3
 Log Koc: 1.155 

 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: 0.37 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0217 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.5345 hours (32.07 min)
 Half-Life from Model Lake : 48.62 hours (2.026 days)

 Removal In Wastewater Treatment:
 Total removal: 89.42 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 0.41 percent
 Total to Air: 88.98 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 50.9 298 1000 
 Water 47.6 360 1000 
 Soil 1.44 720 1000 
 Sediment 0.089 3.24e+003 0 
 Persistence Time: 130 hr




 

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