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Home Page Flashcards 5-Methylhexan-3-one C7H14O structure - Flashcards

5-Methylhexan-3-one C7H14O structure – Flashcards

Flashcard maker : Julie Noel

C7H14O structure
Molecular Formula C7H14O
Average mass 114.186 Da
Density 0.8±0.1 g/cm3
Boiling Point 138.8±8.0 °C at 760 mmHg
Flash Point 31.0±7.5 °C
Molar Refractivity 34.5±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 23.9±3.0 dyne/cm
Molar Volume 141.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography

    • Retention Index (Kovats):

      789 (estimated with error: 57) NIST Spectra mainlib_114235, replib_1761, replib_231726
      816.7 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 333 C; CAS no: 623563; Active phase: OV-1; Data type: Kovats RI; Authors: Hu, X.-F.; Lu, C.-H.; Yin, C.-S., Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices, Chinese Journal of Chemical Physics, 19(3), 2006, 243-247.) NIST Spectra nist ri
      1005 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.35 mm; Column length: 15 m; Column type: Capillary; Start T: 97 C; CAS no: 623563; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Watabe, K.; Hobo, T.; Suzuki, S., Liquid crystals as the stationary phase in gas chromatography. IV. Evaluation of the combination of a separation column and an electric field liquid crystal column, J. Chromatogr., 206, 1981, 223-231.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      817 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 623563; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 858, 1999, 187-199., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 623563; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 24(2), 2007, 161-168.) NIST Spectra nist ri
      816 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 623563; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      844.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C ^ 5 0C/min -> 100 0C ^ 25 0C/min -> 240 0C; CAS no: 623563; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wahl, H.G.; Hoffmann, A.; Luft, D.; Liebich, H.M., Analysis of volatile organic compounds in human urine by headspace gas chromatography-mass spectrometry with a multipurpose sampler, J. Chromatogr. A, 847, 1999, 117-125.) NIST Spectra nist ri
      1067.8 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 45C(12.5min) => 4C/min =>114C(6min) =>7C/min=>143C =>15C/min =>240C (4min); CAS no: 623563; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Morales, P.; Fernandez-Garcia, E.; Gaya, P.; Nunez, M., Formation of volatile compounds by wild Lactococcus lactis strains isolated from raw ewes’ milk cheese, Int. Dairy J., 13, 2003, 201-209.) NIST Spectra nist ri

    • Retention Index (Linear):

      865 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 1 mm; Column length: 0.32 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 30 C; End T: 180 C; Start time: 5 min; CAS no: 623563; Active phase: DB-5; Carrier gas: H2; Data type: Linear RI; Authors: Guichard, E.; Souty, M., Comparison of the relative quantities of aroma compounds found in fresh apricot (Prunus armeniaca) from six different varieties, Z. Lebensm. Unters. Forsch., 186, 1988, 301-307.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 138.8±8.0 °C at 760 mmHg
Vapour Pressure: 6.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 31.0±7.5 °C
Index of Refraction: 1.402
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.12
ACD/KOC (pH 5.5): 219.66
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.12
ACD/KOC (pH 7.4): 219.66
Polar Surface Area: 17 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 141.6±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) = 1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 127.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): -54.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.9 (Mean VP of Antoine & Grain methods)
 BP (exp database): 135 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4057
 log Kow used: 1.66 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6268.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.54E-004 atm-m3/mole
 Group Method: 1.90E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.666E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.66 (KowWin est)
 Log Kaw used: -2.201 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.861
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7000
 Biowin2 (Non-Linear Model) : 0.7179
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9243 (weeks )
 Biowin4 (Primary Survey Model) : 3.6608 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5396
 Biowin6 (MITI Non-Linear Model): 0.7068
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0916
 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): 1.22E+003 Pa (9.16 mm Hg)
 Log Koa (Koawin est ): 3.861
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.46E-009 
 Octanol/air (Koa) model: 1.78E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.87E-008 
 Mackay model : 1.97E-007 
 Octanol/air (Koa) model: 1.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.9931 E-12 cm3/molecule-sec
 Half-Life = 1.070 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.844 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.43E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 21.09
 Log Koc: 1.324 

 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 = 0.575 (BCF = 3.759)
 log Kow used: 1.66 (estimated)

 Volatilization from Water:
 Henry LC: 0.00019 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.383 hours
 Half-Life from Model Lake : 137.4 hours (5.726 days)

 Removal In Wastewater Treatment:
 Total removal: 10.33 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 8.44 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.31 25.7 1000 
 Water 38.1 360 1000 
 Soil 55.5 720 1000 
 Sediment 0.0996 3.24e+003 0 
 Persistence Time: 251 hr

Click to predict properties on the Chemicalize site

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