1,8-NONADIYNE C9H12 structure – Flashcards

Flashcard maker : Noah Thomson

C9H12 structure
Molecular Formula C9H12
Average mass 120.192 Da
Density 0.8±0.1 g/cm3
Boiling Point 162.2±13.0 °C at 760 mmHg
Flash Point 41.7±0.0 °C
Molar Refractivity 39.4±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 33.6±3.0 dyne/cm
Molar Volume 144.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -21 °C Alfa Aesar
      -21 °C Jean-Claude Bradley Open Melting Point Dataset 408
      -27.3 °C Jean-Claude Bradley Open Melting Point Dataset 18215
      -21 °C Alfa Aesar B23784
    • Experimental Boiling Point:

      55-56 deg C / 13 mm (181.8873-183.2381 °C / 760 mmHg)
      Alfa Aesar
      55-56 °C / 13 mm (181.8873-183.2381 °C / 760 mmHg)
      Alfa Aesar B23784
    • Experimental Flash Point:

      41 °C Alfa Aesar
      41 °C Alfa Aesar
      41 °F (5 °C)
      Alfa Aesar B23784
    • Experimental Gravity:

      0.799 g/mL Alfa Aesar B23784
    • Experimental Refraction Index:

      1.449 Alfa Aesar B23784
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar B23784
      26-37 Alfa Aesar B23784
      3 Alfa Aesar B23784
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B23784
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B23784
      H226-H315-H319-H335 Alfa Aesar B23784
      P280g-P305+P351+P338 Alfa Aesar B23784
      Warning Alfa Aesar B23784
  • Gas Chromatography
    • Retention Index (Kovats):

      911 (estimated with error: 39) NIST Spectra mainlib_114114, replib_2134
    • Retention Index (Linear):

      926 (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: 2396658; 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: 162.2±13.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.2±0.8 kJ/mol
Flash Point: 41.7±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.98
ACD/KOC (pH 5.5): 612.69
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.98
ACD/KOC (pH 7.4): 612.69
Polar Surface Area: 0 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 144.6±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) = 3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 158.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): -4.67 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.01 (Mean VP of Antoine & Grain methods)
 MP (exp database): -27.3 deg C
 BP (exp database): 162 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 51.95
 log Kow used: 3.22 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 125 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 32.531 mg/L
 Wat Sol (Exper. database match) = 125.00
 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 : 1.09E-002 atm-m3/mole
 Group Method: 3.15E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.164E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.22 (KowWin est)
 Log Kaw used: -0.351 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.571
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6903
 Biowin2 (Non-Linear Model) : 0.7862
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9336 (weeks )
 Biowin4 (Primary Survey Model) : 3.6743 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6016
 Biowin6 (MITI Non-Linear Model): 0.7691
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9660
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8218
 BioHC Half-Life (days) : 6.6338

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 367 Pa (2.75 mm Hg)
 Log Koa (Koawin est ): 3.571
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.18E-009 
 Octanol/air (Koa) model: 9.14E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.96E-007 
 Mackay model : 6.55E-007 
 Octanol/air (Koa) model: 7.31E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.5368 E-12 cm3/molecule-sec
 Half-Life = 0.521 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.250 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec
 Half-Life = 191.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 4.75E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 934.6
 Log Koc: 2.971 

 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 = 1.778 (BCF = 59.97)
 log Kow used: 3.22 (estimated)

 Volatilization from Water:
 Henry LC: 0.00315 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.323 hours
 Half-Life from Model Lake : 106.4 hours (4.432 days)

 Removal In Wastewater Treatment:
 Total removal: 57.99 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 5.73 percent
 Total to Air: 52.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.61 12.5 1000 
 Water 24.1 360 1000 
 Soil 71.6 720 1000 
 Sediment 0.613 3.24e+003 0 
 Persistence Time: 266 hr




 

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