Cyclopentylformaldehyde C6H10O structure – Flashcards

Flashcard maker : David Dunn

Molecular Formula C6H10O
Average mass 98.143 Da
Density 1.0±0.1 g/cm3
Boiling Point 133.3±9.0 °C at 760 mmHg
Flash Point 36.0±11.2 °C
Molar Refractivity 29.7±0.3 cm3
Polarizability 11.8±0.5 10-24cm3
Surface Tension 37.0±3.0 dyne/cm
Molar Volume 95.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      140-141 °C Alfa Aesar H56609
      140-141 °C SynQuest 70644, 2215-1-01
      140-141 °C LabNetwork LN00009168
    • Experimental Flash Point:

      28 °C Alfa Aesar
      28 °F (-2.2222 °C)
      Alfa Aesar H56609
      28 °C SynQuest 70644, 2215-1-01
      28 °C LabNetwork LN00009168
    • Experimental Gravity:

      0.919 g/mL Alfa Aesar H56609
      0.919 g/mL SynQuest 2215-1-01
      0.919 g/mL Fluorochem
      0.919 g/l Fluorochem 053151
    • Experimental Refraction Index:

      1.443 SynQuest 70644, 2215-1-01
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy
      colorless liquid Novochemy
    • Safety:

      10-36/37/38 Alfa Aesar H56609
      20/21/36/37/39 Novochemy
      23-26-37-60 Alfa Aesar H56609
      3 Alfa Aesar H56609
      36/37/38 Novochemy
      Flammable/Irritant/Keep Cold/Store under Argon SynQuest 2215-1-01, 70644
      GHS02; GHS07; GHS09 Novochemy
      GHS07 Biosynth W-104036
      H226-H315-H319-H335 Alfa Aesar H56609
      H315; H319; H335 Biosynth W-104036
      H332; H403 Novochemy
      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
      Warning Alfa Aesar H56609
      Warning Biosynth W-104036
      Warning Novochemy
      Xn Novochemy
  • 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:

 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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