ChemSpider 2D Image | Cyclopentylformaldehyde | C6H10O

Cyclopentylformaldehyde

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID63294

More details:






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

212-829-7 [EINECS]
872-53-7 [RN]
Cyclopentancarbaldehyd [German] [ACD/IUPAC Name]
Cyclopentanecarbaldehyde [ACD/IUPAC Name]
Cyclopentanecarbaldéhyde [French] [ACD/IUPAC Name]
Cyclopentanecarboxaldehyde [ACD/Index Name]
Cyclopentylformaldehyde
[872-53-7]
1-Formylcyclopentane
4-(2-furanylmethylthio)quinazoline
More...

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

MFCD00060798 [DBID]
526037_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC17492 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-16011]
      colorless liquid Novochemy [NC-16011]
    • Safety:

      10-36/37/38 Alfa Aesar H56609
      20/21/36/37/39 Novochemy [NC-16011]
      23-26-37-60 Alfa Aesar H56609
      3 Alfa Aesar H56609
      36/37/38 Novochemy [NC-16011]
      Flammable/Irritant/Keep Cold/Store under Argon SynQuest 2215-1-01, 70644
      GHS02; GHS07; GHS09 Novochemy [NC-16011]
      GHS07 Biosynth W-104036
      H226-H315-H319-H335 Alfa Aesar H56609
      H315; H319; H335 Biosynth W-104036
      H332; H403 Novochemy [NC-16011]
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar H56609
      P261; P305+P351+P338 Biosynth W-104036
      P305+P351+P338; P376; P270 Novochemy [NC-16011]
      Warning Alfa Aesar H56609
      Warning Biosynth W-104036
      Warning Novochemy [NC-16011]
      Xn Novochemy [NC-16011]
  • Gas Chromatography
    • Retention Index (Kovats):

      849 (estimated with error: 45) NIST Spectra mainlib_151441, replib_947
      1170 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 5 min; CAS no: 872537; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tatsuka, K.; Suekane, S.; Sakai, Y.; Sumitani, H., Volatile constituents of kiwi fruit flowers: simultaneous distillation and extraction versus headspace sampling, J. Agric. Food Chem., 38, 1990, 2176-2180.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      857 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min; CAS no: 872537; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 643, 1993, 55-69.) NIST Spectra nist ri
    • Retention Index (Linear):

      1171 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 872537; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 133.3±9.0 °C at 760 mmHg
Vapour Pressure: 8.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 36.0±11.2 °C
Index of Refraction: 1.535
Molar Refractivity: 29.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.76
ACD/KOC (pH 5.5): 121.82
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.76
ACD/KOC (pH 7.4): 121.82
Polar Surface Area: 17 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 95.3±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  133.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4968
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-005  atm-m3/mole
   Group Method:   4.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -2.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9855
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0046  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9028  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9229
   Biowin6 (MITI Non-Linear Model):   0.9628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5180
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.05E+003 Pa (7.89 mm Hg)
  Log Koa (Koawin est  ): 4.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-009 
       Octanol/air (Koa) model:  2.63E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.03E-007 
       Mackay model           :  2.28E-007 
       Octanol/air (Koa) model:  2.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7124 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.66E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.71
      Log Koc:  1.248 

 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 = 0.542 (BCF = 3.481)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.66  hours
    Half-Life from Model Lake :        243  hours   (10.12 days)

 Removal In Wastewater Treatment:
    Total removal:               4.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  percent
    Total to Air:                2.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.47            8.64         1000       
   Water     37.2            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 333 hr




                    

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