ChemSpider 2D Image | Cyclobutane | C4H8

Cyclobutane

  • Molecular FormulaC4H8
  • Average mass56.106 Da
  • Monoisotopic mass56.062599 Da
  • ChemSpider ID8894

More details:



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

206-014-5 [EINECS]
287-23-0 [RN]
Cyclobutan [German] [ACD/IUPAC Name]
Cyclobutane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Cyclobutane [French] [ACD/Index Name] [ACD/IUPAC Name]
Cyclobutane [UN2601] [Flammable gas]
Tetramethylene
Cyclobutan
cyclobutatetraene
More...

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

CHEBI:30377 [DBID]
HSDB 58 [DBID]
UN2601 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -91 °C Jean-Claude Bradley Open Melting Point Dataset 13107
      -90.6 °C Jean-Claude Bradley Open Melting Point Dataset 20035
      -90.67 °C Jean-Claude Bradley Open Melting Point Dataset 27949
  • Gas Chromatography
    • Retention Index (Kovats):

      480 (estimated with error: 39) NIST Spectra mainlib_107, replib_62181
      462 (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: 287230; 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
      464 (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: 287230; 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
      465 (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: 287230; 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
      467 (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: 287230; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 12.5±0.0 °C at 760 mmHg
Vapour Pressure: 1179.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.2±0.0 kJ/mol
Flash Point: -66.6±11.7 °C
Index of Refraction: 1.433
Molar Refractivity: 18.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.77
ACD/KOC (pH 5.5): 315.64
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.77
ACD/KOC (pH 7.4): 315.64
Polar Surface Area: 0 Å2
Polarizability: 7.3±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 71.0±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  34.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -106.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -90.6 deg C
    BP  (exp database):  12.6 deg C
    VP  (exp database):  1.18E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  532.6
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-001  atm-m3/mole
   Group Method:   9.74E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  0.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7208
   Biowin2 (Non-Linear Model)     :   0.9013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0752  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7668  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6241
   Biowin6 (MITI Non-Linear Model):   0.8644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5658
     BioHC Half-Life (days)     :  36.7972

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.57E+005 Pa (1.18E+003 mm Hg)
  Log Koa (Koawin est  ): 1.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-011 
       Octanol/air (Koa) model:  6.41E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-010 
       Mackay model           :  1.53E-009 
       Octanol/air (Koa) model:  5.13E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5826 E-12 cm3/molecule-sec
      Half-Life =     6.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    81.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 0.989 (BCF = 9.748)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.145 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.7674  hours   (46.04 min)
    Half-Life from Model Lake :      71.18  hours   (2.966 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.25  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.64  percent
    Total to Air:               97.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47.9            171          1000       
   Water     50.5            360          1000       
   Soil      1.39            720          1000       
   Sediment  0.224           3.24e+003    0          
     Persistence Time: 122 hr




                    

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