5-Methyl-2-hexyne C7H12 structure – Flashcards

Flashcard maker : Julia Rush

C7H12 structure
Molecular Formula C7H12
Average mass 96.170 Da
Density 0.8±0.1 g/cm3
Boiling Point 102.5±0.0 °C at 760 mmHg
Flash Point -0.9±12.6 °C
Molar Refractivity 32.4±0.3 cm3
Polarizability 12.9±0.5 10-24cm3
Surface Tension 25.2±3.0 dyne/cm
Molar Volume 127.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -93 °C Jean-Claude Bradley Open Melting Point Dataset 13283
      -92.9 °C Jean-Claude Bradley Open Melting Point Dataset 24791
  • Gas Chromatography
    • Retention Index (Kovats):

      670 (estimated with error: 39) NIST Spectra mainlib_857
      701 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 107 m; Column type: Capillary; Start T: 80 C; CAS no: 53566373; Active phase: Squalane; Carrier gas: H2; Phase thickness: 0.40 um; Data type: Kovats RI; Authors: Sojak, L.; Farkas, P.; Ostrovsky, I.; Janak, J.; Chretien, J.R., Capillary gas chromatography of C5 – C13 branched alkynes on squalane and liquid crystal stationary phases, J. Chromatogr., 557, 1991, 241-253.) 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: 102.5±0.0 °C at 760 mmHg
Vapour Pressure: 38.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.8±0.8 kJ/mol
Flash Point: -0.9±12.6 °C
Index of Refraction: 1.422
Molar Refractivity: 32.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.63
ACD/KOC (pH 5.5): 527.76
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.63
ACD/KOC (pH 7.4): 527.76
Polar Surface Area: 0 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 127.8±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) = 2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 99.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): -34.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 39 (Mean VP of Antoine & Grain methods)
 MP (exp database): -92.9 deg C
 BP (exp database): 102.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 97.34
 log Kow used: 2.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 433.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.52E-002 atm-m3/mole
 Group Method: 2.39E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.070E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.99 (KowWin est)
 Log Kaw used: 0.013 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.977
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7018
 Biowin2 (Non-Linear Model) : 0.8379
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9866 (weeks )
 Biowin4 (Primary Survey Model) : 3.7090 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4260
 Biowin6 (MITI Non-Linear Model): 0.5343
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4575
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5565
 BioHC Half-Life (days) : 3.6017

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.93E+003 Pa (37 mm Hg)
 Log Koa (Koawin est ): 2.977
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.08E-010 
 Octanol/air (Koa) model: 2.33E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.2E-008 
 Mackay model : 4.86E-008 
 Octanol/air (Koa) model: 1.86E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.0056 E-12 cm3/molecule-sec
 Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.140 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): 3.53E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 230.3
 Log Koc: 2.362 

 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 = 1.602 (BCF = 40.04)
 log Kow used: 2.99 (estimated)

 Volatilization from Water:
 Henry LC: 0.0239 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.025 hours
 Half-Life from Model Lake : 93.41 hours (3.892 days)

 Removal In Wastewater Treatment:
 Total removal: 90.45 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 2.77 percent
 Total to Air: 87.65 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.19 8.27 1000 
 Water 60.3 360 1000 
 Soil 30.6 720 1000 
 Sediment 0.989 3.24e+003 0 
 Persistence Time: 103 hr




 

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