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ChemSpider 2D Image | Hexahydro-o-cresol | C7H14O

Hexahydro-o-cresol

  • Molecular FormulaC7H14O
  • Average mass114.186 Da
  • Monoisotopic mass114.104462 Da
  • ChemSpider ID10938

More details:






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

209-512-0 [EINECS]
2-methyl-cyclohexan-1-ol
2-Methylcyclohexanol [ACD/IUPAC Name]
2-Methylcyclohexanol [German] [ACD/IUPAC Name]
2-Méthylcyclohexanol [French] [ACD/IUPAC Name]
583-59-5 [RN]
Cyclohexanol, 2-methyl- [ACD/Index Name]
Hexahydro-o-cresol
1-Hydroxy-2-methylcyclohexane
1-Methyl-2-cyclohexanol
More...

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

MFCD00001443 [DBID]
153087_ALDRICH [DBID]
241113_ALDRICH [DBID]
66320_FLUKA [DBID]
66370_FLUKA [DBID]
AI3-01177 [DBID]
BRN 1847535 [DBID]
NSC 75845 [DBID]
NSC100902 [DBID]
NSC244887 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless viscous liquid with an aromatic odour OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20 Alfa Aesar A12877
      24/25 Alfa Aesar A12877
      3 Alfa Aesar A12877
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A12877
      Flammable/Harmful SynQuest 2102-1-X1, 62404
      GHS02; GHS07 Biosynth W-110640
      H226; H302; H332 Biosynth W-110640
      H226-H332 Alfa Aesar A12877
      P210-P261-P280-P303+P361+P353-P403+P235-P501a Alfa Aesar A12877
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A12877
      Warning Biosynth W-110640
  • Gas Chromatography
    • Retention Index (Kovats):

      969 (estimated with error: 41) NIST Spectra mainlib_227878, mainlib_229383, mainlib_227877, replib_20231, replib_261806, replib_363983, replib_1774, replib_46339, replib_114160
      946 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 583595; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 583595; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Linear):

      941 (Program type: Complex; Column... (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 583595; Active phase: SE-30; Substrate: Supelcoport; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 583595; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      1438 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 583595; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 170.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.4±6.0 kJ/mol
Flash Point: 58.9±0.0 °C
Index of Refraction: 1.463
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.25
ACD/KOC (pH 5.5): 256.06
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.25
ACD/KOC (pH 7.4): 256.06
Polar Surface Area: 20 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 123.4±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) =  2.05
    Log Kow (Exper. database match) =  1.82
       Exper. Ref:  Funasaki,N et al. (1986)
    Log Kow (Exper. database match) =  1.84
       Exper. Ref:  Funasaki,N et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.577  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  7 deg C
    BP  (exp database):  165 deg C
    VP  (exp database):  1.45E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9140
       log Kow used: 1.84 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-006  atm-m3/mole
   Group Method:   6.29E-006  atm-m3/mole
   Exper Database: 7.58E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.485E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (exp database)
  Log Kaw used:  -3.509  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8519
   Biowin2 (Non-Linear Model)     :   0.9245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8124  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6378
   Biowin6 (MITI Non-Linear Model):   0.7191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4881
 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):  193 Pa (1.45 mm Hg)
  Log Koa (Koawin est  ): 5.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-008 
       Octanol/air (Koa) model:  5.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-007 
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  4.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1671 E-12 cm3/molecule-sec
      Half-Life =     0.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.4
      Log Koc:  1.127 

 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 = 0.717 (BCF = 5.21)
       log Kow used: 1.84 (expkow database)

 Volatilization from Water:
    Henry LC:  7.58E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      83.63  hours   (3.485 days)
    Half-Life from Model Lake :       1002  hours   (41.75 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.46            13.4         1000       
   Water     33.6            360          1000       
   Soil      64.8            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 398 hr




                    

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