ChemSpider 2D Image | Propyne | C3H4

Propyne

  • Molecular FormulaC3H4
  • Average mass40.064 Da
  • Monoisotopic mass40.031300 Da
  • ChemSpider ID6095

More details:






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

Propyne [Wiki]
1-Propin [German] [ACD/IUPAC Name]
1-Propyne [ACD/Index Name] [ACD/IUPAC Name]
1-Propyne [French] [ACD/Index Name] [ACD/IUPAC Name]
methylacetylene [Wiki]
Prop-1-yne
(4E,7E,10E)-dodeca-1,4,7,10-tetraene
086L40ET1B
13025-73-5 [RN]
200-828-4 [EINECS]
More...

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

295493_ALDRICH [DBID]
480983_ALDRICH [DBID]
BRN 0878138 [DBID]
CCRIS 6830 [DBID]
HSDB 2508 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • 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




                    

Click to predict properties on the Chemicalize site





Feedback Form