Home Page Flashcards 2-Tetradecanone C14H28O structure - Flashcards

2-Tetradecanone C14H28O structure – Flashcards

Flashcard maker : Brenda Gannon

Contents

Experimental Melting Point:
Experimental Boiling Point:
Predicted Melting Point:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₄H₂₈O
Average mass	212.372 Da
Density	0.8±0.1 g/cm³
Boiling Point	279.0±3.0 °C at 760 mmHg
Flash Point	84.2±12.6 °C
Molar Refractivity	66.9±0.3 cm³
Polarizability	26.5±0.5 10^-24cm³
Surface Tension	28.7±3.0 dyne/cm
Molar Volume	256.8±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  35 °C TCI T1314
  
  33.5 °C Jean-Claude Bradley Open Melting Point Dataset 23888
  
  33-34 °C FooDB FDB002892
- Experimental Boiling Point:
  
  13 °C / 134 mmHg (61.6132 °C / 760 mmHg)
  FooDB FDB002892
Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  35 °C TCI
  
  35 °C TCI T1314

Gas Chromatography

Retention Index (Kovats):

1549 (estimated with error: 57) NIST Spectra mainlib_163284, replib_113742, replib_376704

1576 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 2345279; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri

1580 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 2345279; Active phase: OV-101; Data type: Kovats RI; Authors: Ohnishi, S.; Shibamoto, T., Volatile compounds from heated beef fat and beef fat with glycine, J. Agric. Food Chem., 32, 1984, 987-992.) NIST Spectra nist ri

1907 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 2345279; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Studies of the volatile composition of hops during storage, J. Agric. Food Chem., 26(6), 1978, 1426-1430.) NIST Spectra nist ri

Retention Index (Lee):

271.41 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 2345279; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1580 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2345279; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

1570 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2345279; 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

1578 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 225 C; Start time: 3 min; CAS no: 2345279; Active phase: Cross-Linked Methylsilicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Bravo, A.; Hotchkiss, J.H., Identification of volatile compounds resulting from the thermal oxidation of polyethylene, J. Appl. Polym. Sci., 47, 1993, 1741-1748.) NIST Spectra nist ri

1594 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 2345279; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Ventura, K., Gas Chromatographic Identification of Volatile Products of Thermal Degradation of Bitumen, Zh. Prikl. Khim. (Rus.), , 1991, 1974-1979, In original 1974-1979.) NIST Spectra nist ri

1587.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 250 C; CAS no: 2345279; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Raymer, J.; Wiesler, D.; Novotny, M., Structure-retention studies of model ketones by capillary gas chromatography, J. Chromatogr., 325, 1985, 13-22.) NIST Spectra nist ri

1893 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 2345279; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

1878 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C (10min) => 4C/min => 220C (10min) => 1C/min => 240C; CAS no: 2345279; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Baser, K.H.C.; Yildiz, B.; Bahcecioglu, Z., Composition of the essential oils of six endemic Salvia spp. from Turkey, Flavour Fragr. J., 18, 2003, 116-121.) NIST Spectra nist ri

1874 (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; Start time: 4 min; CAS no: 2345279; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279.) NIST Spectra nist ri

1855 (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: 2345279; 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):

1594 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: -20C (5min) => 10C/min => 100C => 4C/min =>200C => 10C/min => 280C; CAS no: 2345279; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eri, S.; Khoo, B.K.; Lech, J.; Hartman, T.G., Direct thermal desorption-gas chromatography and gas chromatography-mass spectrometry profiling of hop (Humulus lupulus L.) essential oils in support of varietal characterization, J. Agric. Food Chem., 48, 2000, 1140-1149.) NIST Spectra nist ri

1569 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 2345279; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stashenko, E.E.; Villa, H.S.; Combariza, M.Y., Comparative study of Colombian rue oils by high resolution gas chromatography using different detection systems, J. Microcolumn Sep., 7(2), 1995, 117-122.) NIST Spectra nist ri

1529 (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: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 2345279; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal communication: Retention indices measured during 2010, 2010.) NIST Spectra nist ri

1597 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 2345279; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) 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:	279.0±3.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	49.7±3.0 kJ/mol
Flash Point:	84.2±12.6 °C
Index of Refraction:	1.435
Molar Refractivity:	66.9±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	11
#Rule of 5 Violations:	1

ACD/LogP:	5.69
ACD/LogD (pH 5.5):	5.32
ACD/BCF (pH 5.5):	6452.27
ACD/KOC (pH 5.5):	18560.25
ACD/LogD (pH 7.4):	5.32
ACD/BCF (pH 7.4):	6452.27
ACD/KOC (pH 7.4):	18560.25
Polar Surface Area:	17 Å²
Polarizability:	26.5±0.5 10^-24cm³
Surface Tension:	28.7±3.0 dyne/cm
Molar Volume:	256.8±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) = 5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 276.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 36.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00987 (Modified Grain method)
 MP (exp database): 33.5 deg C
 Subcooled liquid VP: 0.0118 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): 1.46
 log Kow used: 5.17 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.2113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.12E-003 atm-m3/mole
 Group Method: 1.77E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.889E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.17 (KowWin est)
 Log Kaw used: -1.339 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.509
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7617
 Biowin2 (Non-Linear Model) : 0.7996
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0057 (weeks )
 Biowin4 (Primary Survey Model) : 3.7882 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7425
 Biowin6 (MITI Non-Linear Model): 0.8799
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2532
 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): 1.57 Pa (0.0118 mm Hg)
 Log Koa (Koawin est ): 6.509
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.91E-006 
 Octanol/air (Koa) model: 7.93E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.89E-005 
 Mackay model : 0.000153 
 Octanol/air (Koa) model: 6.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.0645 E-12 cm3/molecule-sec
 Half-Life = 0.592 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.105 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000111 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1743
 Log Koc: 3.241 

 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 = 2.279 (BCF = 190)
 log Kow used: 5.17 (estimated)

 Volatilization from Water:
 Henry LC: 0.00177 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.969 hours
 Half-Life from Model Lake : 143.7 hours (5.987 days)

 Removal In Wastewater Treatment:
 Total removal: 85.04 percent
 Total biodegradation: 0.63 percent
 Total sludge adsorption: 77.07 percent
 Total to Air: 7.35 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.51 14.2 1000 
 Water 12.1 360 1000 
 Soil 66.5 720 1000 
 Sediment 19.9 3.24e+003 0 
 Persistence Time: 518 hr

Click to predict properties on the Chemicalize site

2-Tetradecanone C14H28O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Predicted Melting Point:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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