ChemSpider 2D Image | Formylcyclohexane | C7H12O

Formylcyclohexane

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID15443

More details:






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

1-Formylcyclohexane
2043-61-0 [RN]
218-057-7 [EINECS]
Cyclohexancarbaldehyd [German] [ACD/IUPAC Name]
Cyclohexanecarbaldehyde [ACD/IUPAC Name]
Cyclohexanecarbaldéhyde [French] [ACD/IUPAC Name]
Cyclohexanecarboxaldehyde [ACD/Index Name]
Cyclohexylcarboxaldehyde
Cyclohexylformaldehyde
Formylcyclohexane
More...

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

MFCD00001457 [DBID]
108464_ALDRICH [DBID]
AI3-05667 [DBID]
CCRIS 4693 [DBID]
NSC 68509 [DBID]
NSC68509 [DBID]
ZINC01695170 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-10401]
    • Safety:

      10-36/37/38 Alfa Aesar B23837
      20/21/22 Novochemy [NC-10401]
      20/21/36/37/39 Novochemy [NC-10401]
      3 Alfa Aesar B23837
      7-26-33-37-43-60 Alfa Aesar B23837
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B23837
      Flammable/Irritant/Stench/Air Sensitive/Keep Cold/Store under Argon SynQuest 2215-1-X0, 60338
      GHS07; GHS09 Novochemy [NC-10401]
      H226-H315-H319-H335 Alfa Aesar B23837
      H332; H403 Novochemy [NC-10401]
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B23837
      P309+P311; P211; P242 Novochemy [NC-10401]
      Warning Alfa Aesar B23837
      Warning Novochemy [NC-10401]
      Xn Novochemy [NC-10401]
  • Gas Chromatography
    • Retention Index (Kovats):

      969 (estimated with error: 45) NIST Spectra mainlib_231496, replib_108126, replib_125127
    • Retention Index (Linear):

      958 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) => 5C/min =>100C=>4C/min =>230C (10min); CAS no: 2043610; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri
      963 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) => 5C/min =>100C=>4C/min =>230C (10min); CAS no: 2043610; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri
      965 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) =>5C/min => 100C=>4C/min=> 230C (10min); CAS no: 2043610; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Klesk, K.; Qian, M.; Martin, R.R., Aroma extract dilution analysis of cv. meeker (Rubus idaeus L.) red raspberries from Oregon and Washington, J. Agric. Food Chem., 52, 2004, 5155-5161.) NIST Spectra nist ri
      1527 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) => 5C/min =>100C=>4C/min =>230C (10min); CAS no: 2043610; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) 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: 159.5±9.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 40.6±0.0 °C
Index of Refraction: 1.519
Molar Refractivity: 34.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.54
ACD/KOC (pH 5.5): 259.30
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.54
ACD/KOC (pH 7.4): 259.30
Polar Surface Area: 17 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 113.0±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  159.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1709
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-004  atm-m3/mole
   Group Method:   6.00E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.245E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -2.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9788
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9736  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8825  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9009
   Biowin6 (MITI Non-Linear Model):   0.9562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3980
 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):  316 Pa (2.37 mm Hg)
  Log Koa (Koawin est  ): 4.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-009 
       Octanol/air (Koa) model:  6.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.43E-007 
       Mackay model           :  7.59E-007 
       Octanol/air (Koa) model:  4.92E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1611 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.67
      Log Koc:  1.514 

 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 = 0.920 (BCF = 8.315)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.42  hours
    Half-Life from Model Lake :      213.3  hours   (8.889 days)

 Removal In Wastewater Treatment:
    Total removal:               5.37  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:                3.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             7.1          1000       
   Water     29.9            360          1000       
   Soil      68.9            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 368 hr




                    

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