UNII:KEH0A3F75J C6H14O2 structure

Flashcard maker : Jazzlyn Sampson

C6H14O2 structure
Molecular FormulaC6H14O2
Average mass118.174 Da
Density1.0±0.1 g/cm3
Boiling Point197.5±0.0 °C at 760 mmHg
Flash Point93.9±0.0 °C
Molar Refractivity32.8±0.3 cm3
Polarizability13.0±0.5 10-24cm3
Surface Tension33.9±3.0 dyne/cm
Molar Volume123.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -40 °C Alfa Aesar
      -40 °C Oxford University Chemical Safety Data (No longer updated) More details
      -40 °C Jean-Claude Bradley Open Melting Point Dataset 15300, 2861
      -50 °C Jean-Claude Bradley Open Melting Point Dataset 26671
      -40 °C Alfa Aesar L03187
      210 °C Biosynth J-640306, J-660006
      -40 °C LabNetwork LN00196806
    • Experimental Boiling Point:

      197 °C Alfa Aesar
      388 F (197.7778 °C)
      NIOSH SA0810000
      198 °C Oxford University Chemical Safety Data (No longer updated) More details
      197.5 °C Arkema
      [ARK105]
      197 °C Alfa Aesar L03187
      204 °C Biosynth J-640306, J-660006
      197 °C LabNetwork LN00196806
    • Experimental Vapor Pressure:

      0.05 mmHg NIOSH SA0810000
    • Experimental Flash Point:

      93 °C Alfa Aesar
      209 F (98.3333 °C)
      NIOSH SA0810000
      99 °C Oxford University Chemical Safety Data (No longer updated) More details
      93 °C Alfa Aesar
      93 °F (33.8889 °C)
      Alfa Aesar L03187
      94 °C LabNetwork LN00196806
    • Experimental Freezing Point:

      -58 F (-50 °C)
      NIOSH SA0810000
    • Experimental Gravity:

      20 g/mL Merck Millipore 3547
      0.922 g/mL Arkema
      [ARK105]
      20 g/l Merck Millipore 3547, 820819
      0.922 g/mL Alfa Aesar L03187
      93.3 g/mL Biosynth J-640306, J-660006
    • Experimental Refraction Index:

      1.427 Alfa Aesar L03187
    • Experimental Solubility:

      10 mM in H2O (free soluble) MedChem Express http://www.medchemexpress.com/Captamine.html, HY-B0903
      Miscible NIOSH SA0810000
  • Miscellaneous
    • Appearance:

      Colorless liquid with a mild, sweetish odor. NIOSH SA0810000
      liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents, strong acids, strongreducing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 4000 mg kg-1, ORL-MUS LD50 3860 mg kg-1, IPR-MUS LD50 1299 mg kg-1, ORL-RBT LD50 3200 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      36/38 Alfa Aesar L03187
      GHS07 Biosynth W-108748
      H315; H319 Biosynth W-108748
      H315-H319 Alfa Aesar L03187
      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
      P305+P351+P338 Biosynth W-108748
      Warning Alfa Aesar L03187
      Warning Biosynth W-108748
      WARNING: Irritates skin and eyes Alfa Aesar L03187
    • First-Aid:

      Eye: Irrigate immediately Skin: Water wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH SA0810000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH SA0810000
    • Symptoms:

      Irritation eyes, skin, respiratory system; headache, dizziness, nausea, incoordination, central nervous system depression; dermatitis, skin sensitization NIOSH SA0810000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH SA0810000
      Others TargetMol T0763
    • Incompatibility:

      Strong oxidizers, strong acids [Note: Hygroscopic (i.e., absorbs moisture from the air).] NIOSH SA0810000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash NIOSH SA0810000
    • Exposure Limits:

      NIOSH REL : C 25 ppm (125 mg/m 3 ) OSHA PEL ?: none NIOSH SA0810000
    • Bio Activity:

      Hexylene glycol is a small molecular weight surfactant, widely used as an industrial coating solvent, does not cause adverse health or environmental effects. MedChem Express http://www.medchemexpress.com/Captamine.html, HY-B0903
      Others MedChem Express HY-B0903
      Others TargetMol T0763
  • Gas Chromatography
    • Retention Index (Kovats):

      872 (estimated with error: 41) NIST Spectra mainlib_234996, replib_134019, replib_2038, replib_229055
      892 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 107415; 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 (Normal Alkane):

      913 (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: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 107415; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Vijayanand, P.; Rao, L.J.M.; Narasimham, P., Volatile flavour components of jamun fruit (Syzygium cumini L), Flavour Fragr. J., 16, 2001, 47-49.) NIST Spectra nist ri
      898 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 3 min at 5 C; 5 – 50 C at 3 deg/min; 50 – 220 C at 5 deg/min; CAS no: 107415; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Brancaleoni, E.; Cecinato, A.; Sparapani, R.; Frattoni, M., Identification and determination of biogenic and anthropogenic volatile organic compounds in forest areas of Northern and Southern Europe and a remote site of the Himalaya region by high-resolution gas chromatography-mass spectrometry, J. Chromatogr., 643, 1993, 55-69., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 107415; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri
      1637 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C (5min) => 2C/min =>50C => 5C/min=> 200C(5min); CAS no: 107415; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mattheis, J.P.; Buchanan, D.A.; Fellman, J.K., Volatile compounds emitted by sweet cherries (Prunus avium Cv. Bing) during fruit development and ripening, J. Agric. Food Chem., 40(3), 1992, 471-474.) 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: 197.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.5±6.0 kJ/mol
Flash Point: 93.9±0.0 °C
Index of Refraction: 1.447
Molar Refractivity: 32.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.60
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.60
Polar Surface Area: 40 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 123.0±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) = 0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 180.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): -7.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0583 (Mean VP of Antoine & Grain methods)
 MP (exp database): -50 deg C
 BP (exp database): 198 deg C
 VP (exp database): 1.30E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.256e+004
 log Kow used: 0.58 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8.2704e+005 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.06E-007 atm-m3/mole
 Group Method: 3.97E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.784E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.58 (KowWin est)
 Log Kaw used: -4.780 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.360
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6661
 Biowin2 (Non-Linear Model) : 0.6737
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8859 (weeks )
 Biowin4 (Primary Survey Model) : 3.6532 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5893
 Biowin6 (MITI Non-Linear Model): 0.7120
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2560
 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): 1.73 Pa (0.013 mm Hg)
 Log Koa (Koawin est ): 5.360
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.73E-006 
 Octanol/air (Koa) model: 5.62E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.25E-005 
 Mackay model : 0.000138 
 Octanol/air (Koa) model: 4.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.1981 E-12 cm3/molecule-sec
 Half-Life = 0.753 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.040 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0001 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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: 0.58 (estimated)

 Volatilization from Water:
 Henry LC: 4.06E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1569 hours (65.37 days)
 Half-Life from Model Lake : 1.721E+004 hours (716.9 days)

 Removal In Wastewater Treatment:
 Total removal: 1.88 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 1.74 18.1 1000 
 Water 44.5 360 1000 
 Soil 53.7 720 1000 
 Sediment 0.0843 3.24e+003 0 
 Persistence Time: 376 hr




 

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