Home Page Flashcards methyl azelate C11H20O4 structure - Flashcards

methyl azelate C11H20O4 structure – Flashcards

Flashcard maker : Niamh Mitchell

Contents

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

Molecular Formula	C₁₁H₂₀O₄
Average mass	216.274 Da
Density	1.0±0.1 g/cm³
Boiling Point	276.0±0.0 °C at 760 mmHg
Flash Point	117.4±16.9 °C
Molar Refractivity	56.6±0.3 cm³
Polarizability	22.4±0.5 10^-24cm³
Surface Tension	32.7±3.0 dyne/cm
Molar Volume	217.1±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  18 °C Indofine
  [25-0900]
  ,
  [25-0900]
  
  18 °C Jean-Claude Bradley Open Melting Point Dataset 6898
  
  18 °C Alfa Aesar L17458
  
  18 °C Indofine
  [25-0900]
  ,
  [25-0900]
  ,
  [25-0900]
- Experimental Boiling Point:
  
  156 °C / 20 mm (301.1632 °C / 760 mmHg)
  Alfa Aesar L17458
- Experimental Flash Point:
  
  110 °C Alfa Aesar
  
  110 °F (43.3333 °C)
  Alfa Aesar L17458
- Experimental Gravity:
  
  1.007 g/mL Alfa Aesar L17458

Gas Chromatography

Retention Index (Kovats):

1449 (estimated with error: 47) NIST Spectra mainlib_352562, replib_51790, replib_22656, replib_10118

1511 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 150 C; CAS no: 1732101; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 175 C; CAS no: 1732101; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri

1512 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 125 C; CAS no: 1732101; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 200 C; CAS no: 1732101; Active phase: Ultra-1; Carrier gas: N2; Phase thickness: 0.32 um; Data type: Kovats RI; Authors: Herrmann, F.; Dufka, O.; Churacek, J., Fused-Silica Capillary Gas Chromatography-Mass Spectrometry of Some Dicarboxylic Acids Present in Condensation-Type Polymers I. Dimethyl Esters, J. Chromatogr., 360, 1986, 79-88.) NIST Spectra nist ri

Retention Index (Lee):

266.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 1732101; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri

263.8 (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: 1732101; 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):

1513 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 30 0C (4 min) ^ 6 K/min -> 200 0C ^ 15 K/min -> 250 0C (20 min); CAS no: 1732101; Active phase: HP-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rowland, C.Y.; Blackman, A.J.; D’Arcy, B.R.; Rintoul, G.B., Comparison of organic extractives found in leatherwood (Eucryphia lucida) honey and leatherwood flowers and leaves, J. Agric. Food Chem., 43, 1995, 753-763.) NIST Spectra nist ri

1512 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 20 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; Start time: 3 min; CAS no: 1732101; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Wilkins, A.L.; Lu, Y.; Tan, S.-T., Extractives from New Zealand honeys. 5. Aliphatic dicarboxylic acids in New Zealand rewarewa (Knightea excelsa) honey, J. Agric. Food Chem., 43, 1995, 3021-3025.) NIST Spectra nist ri

1510 (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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 1732101; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

1515.1 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 70 0C (0.5 min) ^ 20 0C/min -; 150 0C ^ 2 0C/min -; 270 0C; CAS no: 1732101; Active phase: SP-2100; Carrier gas: H2; Data type: Normal alkane RI; Authors: Gillan, F.T., Analysis of Complex Fatty Acid Methyl Ester Mixtures on Non-polar Capillary GC Columns, J. Chromatogr. Sci., 21, 1983, 293-297.) NIST Spectra nist ri

1481.7 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; CAS no: 1732101; Active phase: E-301; Carrier gas: He; Substrate: Chromosorb W; Data type: Normal alkane RI; Authors: Antonishin, V.I.; Gumenetsky, V.V.; Tushnitsky, O.P.; Glonti, R.I., Composition of high molecular weught oxidation products of petroleum and the method of their analysis, Pet. Chem. USSR (Engl. Transl.), 14(4), 1974, 638-640, In original 638-640.) NIST Spectra nist ri

1550 (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: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 1732101; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hadaruga, N.G.; Hadaruga, D.I.; Paunescu, V.; Tatu, C.; Ordodi, V.L.; Bandur, G.; Lupea, A.X., Thermal stability of the linoleic acid/.alpha.- and .beta.-cyclodextrin complexes, Food Chem., 99, 2006, 500-508.) NIST Spectra nist ri

1540.9 (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: 3.5 K/min; Start T: 160 C; End T: 230 C; End time: 5 min; Start time: 1 min; CAS no: 1732101; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Sanches-Silva, A.; Lopez-Hernandez, J.; Paseiro-Losada, P.; Simal-Lozano, J., Study of the effect of light on fatty acids of potato crisps using a gas chromatographic method, Anal. Chim. Acta., 524, 2004, 191-200.) NIST Spectra nist ri

1543.9 (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: 5 K/min; Start T: 100 C; End T: 260 C; Start time: 4 min; CAS no: 1732101; Active phase: DB-5; Carrier gas: N2; Data type: Normal alkane RI; Authors: Coulombe, R., Chemical analysis of vegetable oils following spontaneous ignition, J. Forensic Sci., 47, 2002, 195-201.) NIST Spectra nist ri

1546.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (1.5 min) ^ 25 0C/min -; 100 0C (5 min) ^ 5 0C/min -; 315 0C (35 min); CAS no: 1732101; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kubatova, A.; Vermeylen, R.; Claeys, M.; Cafmeyer, J.; Maenhaut, W.; Roberts, G.; Artaxo, P., Carbonaceous aerosol characterization in the Amazon basin, Brazil: novel dicarboxylic acids and related compounds, Atmos. Environ., 34, 2000, 5037-5051.) NIST Spectra nist ri

1542.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 4 ft; Column type: Packed; Heat rate: 4 K/min; Start T: 50 C; End T: 330 C; CAS no: 1732101; Active phase: SE-52; Carrier gas: He; Substrate: Chromosorb G AW (60-80 mesh); Data type: Normal alkane RI; Authors: de Lindemann, L., Separation of mono- and dibasic fatty acids by gas chromatography, J. Chromatogr., 51, 1970, 297-300.) NIST Spectra nist ri

Retention Index (Linear):

1511 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 1732101; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri

1510 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 1732101; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri

1485 (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: 8 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; CAS no: 1732101; Active phase: OV-1; Carrier gas: He; Data type: Linear RI; Authors: Tan, S.-T.; Holland, P.T.; Wilkins, A.L.; Molan, P.C., Extractives from New Zealand honeys. 1. White clovers, manuka, and kanuka unifloral honeys, J. Agric. Food Chem., 36, 1988, 453-460.) NIST Spectra nist ri

1519 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 1732101; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri

1548.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 1732101; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) NIST Spectra nist ri

1548 (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: 1732101; 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

2101 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Packed; Heat rate: 4.6 K/min; Start T: 75 C; End T: 228 C; CAS no: 1732101; Active phase: Carbowax 20M; Substrate: Celite 545; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) 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:	276.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	51.5±3.0 kJ/mol
Flash Point:	117.4±16.9 °C
Index of Refraction:	1.434
Molar Refractivity:	56.6±0.3 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	10
#Rule of 5 Violations:	0

ACD/LogP:	2.26
ACD/LogD (pH 5.5):	2.53
ACD/BCF (pH 5.5):	49.40
ACD/KOC (pH 5.5):	567.56
ACD/LogD (pH 7.4):	2.53
ACD/BCF (pH 7.4):	49.40
ACD/KOC (pH 7.4):	567.56
Polar Surface Area:	53 Å²
Polarizability:	22.4±0.5 10^-24cm³
Surface Tension:	32.7±3.0 dyne/cm
Molar Volume:	217.1±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) = 2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 244.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): -37.87 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0367 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 130
 log Kow used: 2.86 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 215.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.29E-006 atm-m3/mole
 Group Method: 3.62E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.034E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.86 (KowWin est)
 Log Kaw used: -4.029 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.889
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9929
 Biowin2 (Non-Linear Model) : 0.9997
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0016 (weeks )
 Biowin4 (Primary Survey Model) : 3.9936 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1029
 Biowin6 (MITI Non-Linear Model): 0.9855
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2026
 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): 4.73 Pa (0.0355 mm Hg)
 Log Koa (Koawin est ): 6.889
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.34E-007 
 Octanol/air (Koa) model: 1.9E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.29E-005 
 Mackay model : 5.07E-005 
 Octanol/air (Koa) model: 0.000152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.2127 E-12 cm3/molecule-sec
 Half-Life = 1.302 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.628 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.68E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 68.4
 Log Koc: 1.835 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.327E-001 L/mol-sec
 Kb Half-Life at pH 8: 60.458 days 
 Kb Half-Life at pH 7: 1.655 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.502 (BCF = 31.8)
 log Kow used: 2.86 (estimated)

 Volatilization from Water:
 Henry LC: 3.62E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2380 hours (99.17 days)
 Half-Life from Model Lake : 2.609E+004 hours (1087 days)

 Removal In Wastewater Treatment:
 Total removal: 4.68 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.55 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 1.62 31.2 1000 
 Water 23.4 360 1000 
 Soil 74.7 720 1000 
 Sediment 0.302 3.24e+003 0 
 Persistence Time: 520 hr

Click to predict properties on the Chemicalize site

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methyl azelate C11H20O4 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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