Ethylcyclobutane C6H12 structure

Flashcard maker : Lily Taylor

C6H12 structure
Molecular Formula C6H12
Average mass 84.160 Da
Density 0.8±0.1 g/cm3
Boiling Point 70.7±0.0 °C at 760 mmHg
Flash Point -22.8±11.7 °C
Molar Refractivity 27.8±0.3 cm3
Polarizability 11.0±0.5 10-24cm3
Surface Tension 25.7±3.0 dyne/cm
Molar Volume 108.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -143 °C Jean-Claude Bradley Open Melting Point Dataset 13201
      -142.9 °C Jean-Claude Bradley Open Melting Point Dataset 24945
  • Gas Chromatography
    • Retention Index (Kovats):

      640 (estimated with error: 39) NIST Spectra mainlib_504, replib_114382
      621 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 4806615; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106.) NIST Spectra nist ri
      624 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 4806615; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 7(3), 1974, 99-106.) NIST Spectra nist ri
      623 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 4806615; Active phase: Squalane; Data type: Kovats RI; Authors: Cramers, C.A.; Rijks, J.A.; Pacakova, V.; de Andrade, I.R., The application of precision gas chromatography to the identification of types of hydrocarbons, J. Chromatogr., 51, 1970, 13-21.) NIST Spectra nist ri
      619 (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: 4806615; 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
      622 (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: 4806615; 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
      625 (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: 4806615; 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
      626 (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: 4806615; 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):

      621 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4806615; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 24(2), 2007, 161-168.) NIST Spectra nist ri
      619.37 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; Start time: 10 min; CAS no: 4806615; Active phase: Methyl Silicone; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baraldi, R.; Rapparini, F.; Rossi, F.; Latella, A.; Ciccioli, P., Volatile organic compound emissions from flowers of the most occurring and economically important species of fruit trees, Phys. Chem. Earth, 24(6), 1999, 729-732.) NIST Spectra nist ri
    • Retention Index (Linear):

      627.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 4806615; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) 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: 70.7±0.0 °C at 760 mmHg
Vapour Pressure: 138.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 28.7±0.0 kJ/mol
Flash Point: -22.8±11.7 °C
Index of Refraction: 1.425
Molar Refractivity: 27.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.20
ACD/KOC (pH 5.5): 1110.59
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.20
ACD/KOC (pH 7.4): 1110.59
Polar Surface Area: 0 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 108.6±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) = 3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 78.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): -84.72 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 139 (Mean VP of Antoine & Grain methods)
 MP (exp database): -142.9 deg C
 BP (exp database): 70.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 83.6
 log Kow used: 3.10 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19.667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.55E-001 atm-m3/mole
 Group Method: 2.34E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.841E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.10 (KowWin est)
 Log Kaw used: 1.018 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.082
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7075
 Biowin2 (Non-Linear Model) : 0.8598
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0132 (weeks )
 Biowin4 (Primary Survey Model) : 3.7263 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5832
 Biowin6 (MITI Non-Linear Model): 0.7549
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4619
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.7528
 BioHC Half-Life (days) : 5.6599

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.8E+004 Pa (135 mm Hg)
 Log Koa (Koawin est ): 2.082
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.67E-010 
 Octanol/air (Koa) model: 2.96E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.02E-009 
 Mackay model : 1.33E-008 
 Octanol/air (Koa) model: 2.37E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.5139 E-12 cm3/molecule-sec
 Half-Life = 3.044 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 36.527 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.68E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 152.2
 Log Koc: 2.182 

 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 = 1.689 (BCF = 48.82)
 log Kow used: 3.10 (estimated)

 Volatilization from Water:
 Henry LC: 0.255 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9382 hours (56.29 min)
 Half-Life from Model Lake : 87.16 hours (3.632 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.01 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 3.11 percent
 Total to Air: 95.88 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 38.3 73.1 1000 
 Water 56.3 360 1000 
 Soil 4.29 720 1000 
 Sediment 1.14 3.24e+003 0 
 Persistence Time: 109 hr




 

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