Cumyl alcohol C9H12O structure

Flashcard maker : Lily Taylor

C9H12O structure
Molecular Formula C9H12O
Average mass 136.191 Da
Density 1.0±0.1 g/cm3
Boiling Point 202.0±0.0 °C at 760 mmHg
Flash Point 87.8±0.0 °C
Molar Refractivity 41.5±0.3 cm3
Polarizability 16.5±0.5 10-24cm3
Surface Tension 34.5±3.0 dyne/cm
Molar Volume 137.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      32-34 °C SynQuest
      32 °C TCI P0213
      29-34 °C Alfa Aesar
      34 °C Jean-Claude Bradley Open Melting Point Dataset 13765
      36 °C Jean-Claude Bradley Open Melting Point Dataset 19197
      32 °C Jean-Claude Bradley Open Melting Point Dataset 3020
      29-34 °C Alfa Aesar A15580
      32-34 °C SynQuest 59285, 2603-1-X0
      28-32 °C LabNetwork LN00194695
      28-32 °C Indofine
      [CS-891]
    • Experimental Boiling Point:

      215 °C Alfa Aesar
      215 °C Alfa Aesar A15580
      202 °C SynQuest 59285, 2603-1-X0
      202 °C LabNetwork LN00194695
    • Experimental Flash Point:

      87 °C Alfa Aesar
      87 °C Alfa Aesar
      87 °F (30.5556 °C)
      Alfa Aesar A15580
      88 °C SynQuest 59285, 2603-1-X0
      190 °C LabNetwork LN00194695
    • Experimental Gravity:

      0.973 g/mL Alfa Aesar A15580
      0.973 g/mL SynQuest 2603-1-X0
    • Experimental Refraction Index:

      1.5196 Alfa Aesar A15580
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      32 °C TCI
      32 °C TCI P0213
  • Miscellaneous
    • Safety:

      22-36/38 Alfa Aesar A15580
      26-36/37 Alfa Aesar A15580
      26-36/37-60 Alfa Aesar A15580
      GHS07 Biosynth W-105093
      H302; H315; H319; H335 Biosynth W-105093
      H302-H315-H319 Alfa Aesar A15580
      Harmful/Irritant SynQuest 2603-1-X0, 59285
      P261; P305+P351+P338 Biosynth W-105093
      P280-P305+P351+P338-P362-P301+P312-P321-P501a Alfa Aesar A15580
      Warning Alfa Aesar A15580
      Warning Biosynth W-105093
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A15580
  • Gas Chromatography
    • Retention Index (Kovats):

      1084 (estimated with error: 41) NIST Spectra mainlib_249746, replib_150355, replib_125414, replib_227946
      1076 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 617947; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1057 (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: 60 C; End T: 250 C; End time: 30 min; Start time: 4 min; CAS no: 617947; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Castel, C.; Fernandez, X.; Lizzani-Cuvelier, L.; Loiseau, A.-M.; Perichet, C.; Delbecque, C.; Arnaudo, J.-F., Volatile constituents of benzoin gums: Siam and Sumatra, part 2. Study of headspace sampling methods, Flavour Fragr. J., 21, 2006, 59-67.) NIST Spectra nist ri
      1102 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 617947; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Martens, T.; Brinkhoff, T.; Simon, M.; Schulz, S., Volatiles released by a Streptomyces species isolated from the North Sea, Chemistry and Biodiversity, 2, 2005, 837-865.) NIST Spectra nist ri
      1095 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; Start time: 3 min; CAS no: 617947; Active phase: Ultra-2; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: King, M.-F.; Matthews, M.A.; Rule, D.C.; Field, R.A., Effect of beef packaging method on volatile compounds developed by oven roasting or microwave cooking, J. Agric. Food Chem., 43, 1995, 773-778.) NIST Spectra nist ri
      1770 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 617947; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 41, 2008, 838-848., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 617947; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri
      1759 (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: 40 C; End T: 200 C; Start time: 2 min; CAS no: 617947; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Nakahara, K.; Shoji, A.; Shibamoto, T., Aroma chemicals isolated and identified from leaves of aloe arborescens Mill. Var. natalensis Berger, J. Agric. Food Chem., 47, 1999, 3702-3705.) NIST Spectra nist ri
      1779 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; CAS no: 617947; Active phase: PEG-20M; Carrier gas: N2; Data type: Normal alkane RI; Authors: Kubota, K.; Nakamoto, A.; Moriguchi, M.; Kobayashi, A.; Ishii, H., Formation of pyrrolidino[1,2-e]-4H-2,4-dimethyl-1,3,5-dithiazine in the volatiles of boiled short-necked clam, clam, and corbicula, J. Agric. Food Chem., 39(6), 1991, 1127-1130.) NIST Spectra nist ri
    • Retention Index (Linear):

      1080 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 20 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 240 C; End time: 15 min; Start time: 4 min; CAS no: 617947; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kallio, M.; Jussila, M.; Rissanen, T.; Anttila, P.; Hartonen, K.; Reissell, A.; Vreuls, R.; Adahchour, M.; Hyotylainen, T., Comprehensive two-dimensional gas chromatography coupled to time-of-flight mass spectrometry in the identification of organic compounds in atmospheric aerosols from coniferous forest, J. Chromatogr. A, 1125, 2006, 234-243.) NIST Spectra nist ri
      1089.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 617947; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri
      1776 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 265 C; End time: 5 min; CAS no: 617947; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gurbuz O.; Rouseff J.M.; Rouseff R.L., Comparison of aroma volatiles in commercial Merlot and Cabernet Sauvignon wines using gas chromatography – Olfactometry and gas chromatography – Mass spectrometry, J. Agric. Food Chem., 54, 2006, 3990-3996.) NIST Spectra nist ri
      1782 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.75 mm; Column length: 150 m; Column type: Capillary; CAS no: 617947; Active phase: Carbowax 20M; Data type: Linear RI; Authors: Whitfield, F.B.; Shea, S.R.; Gillen, K.J.; Shaw, K.J., Volatile components from the roots of Acacia pulchella R.Br. and their effect on Phytophthora cinnamomi rands, Aust. J. Bot., 29, 1981, 195-208.) 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: 202.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.518
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.08
ACD/KOC (pH 5.5): 254.12
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.08
ACD/KOC (pH 7.4): 254.12
Polar Surface Area: 20 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 137.1±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) = 1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 209.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 8.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0468 (Modified Grain method)
 MP (exp database): 36 deg C
 BP (exp database): 202 deg C
 VP (exp database): 5.20E-01 mm Hg at 38 deg C
 Subcooled liquid VP: 0.0588 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): 6113
 log Kow used: 1.95 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8448.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.83E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.372E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.95 (KowWin est)
 Log Kaw used: -4.805 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.755
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6269
 Biowin2 (Non-Linear Model) : 0.7596
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7081 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5027 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4165
 Biowin6 (MITI Non-Linear Model): 0.4091
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0837
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 7.84 Pa (0.0588 mm Hg)
 Log Koa (Koawin est ): 6.755
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.83E-007 
 Octanol/air (Koa) model: 1.4E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.38E-005 
 Mackay model : 3.06E-005 
 Octanol/air (Koa) model: 0.000112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.4694 E-12 cm3/molecule-sec
 Half-Life = 1.956 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 23.467 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.22E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 35.72
 Log Koc: 1.553 

 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 = 0.799 (BCF = 6.293)
 log Kow used: 1.95 (estimated)

 Volatilization from Water:
 Henry LC: 3.83E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1785 hours (74.38 days)
 Half-Life from Model Lake : 1.957E+004 hours (815.5 days)

 Removal In Wastewater Treatment:
 Total removal: 2.22 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 1.22 46.9 1000 
 Water 29.5 900 1000 
 Soil 69.1 1.8e+003 1000 
 Sediment 0.108 8.1e+003 0 
 Persistence Time: 917 hr




 

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