4-Methylcyclohexanol C7H14O structure – Flashcards

Flashcard maker : William Jordan

C7H14O structure
Molecular Formula C7H14O
Average mass 114.186 Da
Density 0.9±0.1 g/cm3
Boiling Point 170.3±8.0 °C at 760 mmHg
Flash Point 70.0±0.0 °C
Molar Refractivity 34.0±0.3 cm3
Polarizability 13.5±0.5 10-24cm3
Surface Tension 28.9±3.0 dyne/cm
Molar Volume 123.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -41 °C Alfa Aesar
      -41 °C Alfa Aesar A16734
      -41 °C Biosynth Q-200499
    • Experimental Boiling Point:

      171-173 °C Alfa Aesar
      171-173 °C Alfa Aesar A16734
      172 °C Biosynth Q-200499
      171-173 °C LabNetwork LN00223298
    • Experimental Flash Point:

      70 °C Alfa Aesar
      70 °C Alfa Aesar
      70 °C Biosynth Q-200499
      70 °F (21.1111 °C)
      Alfa Aesar A16734
      70 °C LabNetwork LN00223298
    • Experimental Gravity:

      0.916 g/mL Biosynth Q-200499
      0.915 g/mL Alfa Aesar A16734
      70 g/mL Biosynth Q-200499
    • Experimental Refraction Index:

      1.458 Alfa Aesar A16734
  • Miscellaneous
    • Safety:

      GHS07 Biosynth Q-200499
      P280; P302+P352 Biosynth Q-200499
      Warning Biosynth Q-200499
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A16734
  • Gas Chromatography
    • Retention Index (Kovats):

      969 (estimated with error: 41) NIST Spectra mainlib_227875, mainlib_229342, mainlib_227876, replib_20239, replib_113808, replib_114801, replib_288540, replib_363984
    • Retention Index (Linear):

      929 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 150 C; End T: 280 C; CAS no: 589913; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Coen, M.; Engel, R.; Nahrstedt, A., Chavicol .beta.-D-glucoside, a phenylpropanoid heteroside, benzyl-.beta.-D-glucoside and glycosidically bound volatiles from subspecies of Cedronella canariensis, Phytochemistry, 40(1), 1995, 149-155.) NIST Spectra nist ri
      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: 589913; 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: 589913; 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

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: 70.0±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) = 1.79
 Exper. Ref: Hansch,C et al. (1995)

 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): 0.344 (Mean VP of Antoine & Grain methods)
 MP (exp database): -9.2 deg C
 BP (exp database): 174 deg C
 VP (exp database): 3.89E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.008e+004
 log Kow used: 1.79 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.5e+004 mg/L (20 deg C)
 Exper. Ref: HALL,LH ET AL (1975)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 16085 mg/L
 Wat Sol (Exper. database match) = 15000.00
 Exper. Ref: HALL,LH ET AL (1975)

 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
 Henrys LC [VP/WSol estimate using EPI values]: 5.128E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.79 (exp database)
 Log Kaw used: -3.576 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.366
 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): 51.9 Pa (0.389 mm Hg)
 Log Koa (Koawin est ): 5.366
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.78E-008 
 Octanol/air (Koa) model: 5.7E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.09E-006 
 Mackay model : 4.63E-006 
 Octanol/air (Koa) model: 4.56E-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): 3.36E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.13
 Log Koc: 1.118 

 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 = 0.678 (BCF = 4.768)
 log Kow used: 1.79 (expkow database)

 Volatilization from Water:
 Henry LC: 6.29E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 100.6 hours (4.19 days)
 Half-Life from Model Lake : 1187 hours (49.44 days)

 Removal In Wastewater Treatment:
 Total removal: 2.44 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.99 percent
 Total to Air: 0.35 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 34.3 360 1000 
 Soil 64.1 720 1000 
 Sediment 0.0991 3.24e+003 0 
 Persistence Time: 396 hr


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