ChemSpider 2D Image | Cyclohexanecarboxylic acid | C7H12O2

Cyclohexanecarboxylic acid

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID7135

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

202-711-3 [EINECS]
4-09-00-00016 (Beilstein Handbook Reference) [Beilstein]
98-89-5 [RN]
Acide cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexancarbonsäure [German] [ACD/IUPAC Name]
Cyclohexane carboxylic acid
Cyclohexanecarboxylic acid [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
Cyclohexanoic acid
Cyclohexylformic acid
Hexahydrobenzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H9VKD9VL18 [DBID]
101834_ALDRICH [DBID]
28945_FLUKA [DBID]
AI3-01854 [DBID]
BRN 0970529 [DBID]
C09822 [DBID]
CCRIS 4693 [DBID]
CHEBI:36096 [DBID]
EPA Pesticide Chemical Code 112603 [DBID]
FEMA No. 3531 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White solid Novochemy [NC-30799]
      White solid; rum, raisins, fruity, fatty sweet odour Food and Agriculture Organization of the United Nations Cyclohexanecarboxylic acid
    • Safety:

      20/21/36/37/39 Novochemy [NC-30799]
      26-37 Alfa Aesar A14693
      36/37/38 Alfa Aesar A14693
      36/37/38 Novochemy [NC-30799]
      GHS07; GHS09 Novochemy [NC-30799]
      H315-H319-H335 Alfa Aesar A14693
      H332; H403 Novochemy [NC-30799]
      IRRITANT Matrix Scientific 076144
      Irritant SynQuest 2221-1-22
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A14693
      P332+P313; P305+P351+P338 Novochemy [NC-30799]
      Warning Alfa Aesar A14693
      Warning Novochemy [NC-30799]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A14693
      Xi Abblis Chemicals AB1002273
      Xn Novochemy [NC-30799]
    • Chemical Class:

      A monocarboxylic acid that consists of cyclohexane substituted by a carboxy group. ChEBI CHEBI:36096
  • Gas Chromatography
    • Retention Index (Kovats):

      1137 (estimated with error: 51) NIST Spectra mainlib_229971, replib_113014, replib_2718
    • Retention Index (Normal Alkane):

      1114.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 98895; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      1124.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 98895; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
    • Retention Index (Linear):

      1157 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 98895; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1127 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 98895; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      2084 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 20C(30s) =>fast=>60C =>4C/min => 220C (20min); CAS no: 98895; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri
      2117 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>5C/min=>220(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 98895; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 233.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 51.7±6.0 kJ/mol
Flash Point: 107.0±13.1 °C
Index of Refraction: 1.481
Molar Refractivity: 33.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 3.89
ACD/KOC (pH 5.5): 58.78
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 118.7±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) =  2.36
    Log Kow (Exper. database match) =  1.96
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0568  (Modified Grain method)
    MP  (exp database):  31.5 deg C
    BP  (exp database):  232.5 deg C
    Subcooled liquid VP: 0.065 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4919
       log Kow used: 1.96 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4600 mg/L (25 deg C)
        Exper. Ref:  NIYAZOU,AN ET AL (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22651 mg/L
    Wat Sol (Exper. database match) =  4600.00
       Exper. Ref:  NIYAZOU,AN ET AL (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.96E-007  atm-m3/mole
   Group Method:   2.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.947E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (exp database)
  Log Kaw used:  -4.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7592
   Biowin2 (Non-Linear Model)     :   0.8620
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2805  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0484  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6231
   Biowin6 (MITI Non-Linear Model):   0.7337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4622
 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):  8.67 Pa (0.065 mm Hg)
  Log Koa (Koawin est  ): 6.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-007 
       Octanol/air (Koa) model:  5.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  4.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7865 E-12 cm3/molecule-sec
      Half-Life =     1.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.49
      Log Koc:  1.161 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.96 (expkow database)

 Volatilization from Water:
    Henry LC:  2.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2256  hours   (93.99 days)
    Half-Life from Model Lake :  2.47E+004  hours   (1029 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.45            26.2         1000       
   Water     29.4            208          1000       
   Soil      68              416          1000       
   Sediment  0.0905          1.87e+003    0          
     Persistence Time: 303 hr




                    

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