Isopropyl palmitate C19H38O2 structure – Flashcards

Flashcard maker : Charlotte Small

Molecular Formula C19H38O2
Average mass 298.504 Da
Density 0.9±0.1 g/cm3
Boiling Point 340.7±10.0 °C at 760 mmHg
Flash Point 162.2±8.8 °C
Molar Refractivity 91.8±0.3 cm3
Polarizability 36.4±0.5 10-24cm3
Surface Tension 30.1±3.0 dyne/cm
Molar Volume 346.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      11-13 °C Alfa Aesar
      13.5 °C Jean-Claude Bradley Open Melting Point Dataset 20114
      12 °C Jean-Claude Bradley Open Melting Point Dataset 7383
      11-13 °C Alfa Aesar L04276
      11-13 °C (Literature) LabNetwork LN00221682
      13-14 °C FooDB FDB014159
    • Experimental Boiling Point:

      160 deg C / 2 mm (395.9123 °C / 760 mmHg)
      Alfa Aesar
      160 °C / 2 mm (395.9123 °C / 760 mmHg)
      Alfa Aesar L04276
    • Experimental Flash Point:

      183 °C Alfa Aesar
      183 °C Alfa Aesar
      183 °F (83.8889 °C)
      Alfa Aesar L04276
      183 °C LabNetwork LN00221682
    • Experimental Gravity:

      20 g/mL Merck Millipore 4899
      20 g/l Merck Millipore 4899, 843880
      0.852 g/mL Alfa Aesar L04276
    • Experimental Refraction Index:

      1.438 Alfa Aesar L04276
      25 FooDB FDB014159
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar L04276
      36/38 Alfa Aesar L04276
      H315-H319 Alfa Aesar L04276
      IRRITANT Alfa Aesar L04276
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L04276
      Warning Alfa Aesar L04276
      WARNING: Irritates skin and eyes Alfa Aesar L04276
  • Gas Chromatography
    • Retention Index (Kovats):

      2013 (estimated with error: 47) NIST Spectra mainlib_153634, replib_229565, replib_70630
    • Retention Index (Normal Alkane):

      2026 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 60 0C (5 min) ^ 4 0C/min -> 220 0C ^ 11 0C/min -> 280 0C; CAS no: 142916; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Maggi, F.; Bilek, T.; Lucarini, D.; Papa, F.; Sagratini, G.; Vittori, S., Melittis melissophyllum L. subsp. melissophylum (Lamiaceae) from central Italy: A new source of a mushrrom-like flavour, Food Chem., 113, 2009, 216-221.) NIST Spectra nist ri
      2013 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 142916; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri
      2017 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (5 min) ^ 3 0C/min -> 210 0C ^ 40 0C/min -> 240 0C (10 min); CAS no: 142916; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: se Souza, P.P.; Cardeal, Z.DeL.; Augusti, R.; Morrison, P.; Marriott, P.J., Determination of volatile compounds in Brazilian distilled cachaca by using comprehensive two-dimensional gas chromatography and effects of production pathways, J. Chromatogr. A., 1216, 2009, 2881-2890.) NIST Spectra nist ri
      2026.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 142916; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      2251 (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: 142916; Active phase: HP Innowax FSP; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca N.; Demirci B.; Crockett S.L.; Baser K.H.C.; Wedge D.E., Chemical composition and antifungal activity of Arnica longifolia, Aster hesperius, and Chrysothamnus nauseosus essential oils, J. Agric. Food Chem., 55, 2007, 8430-8435., 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: 142916; Active phase: HP-Innowax FSC; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci B.; Baser K.H.C.; Tabanca N.; Wedge D.E., Characterization of volatile constituents of Haplopappus greenei and studies on the antifungal activity against phytopathogens, J. Agric. Food Chem., 54, 2006, 3146-3150.) NIST Spectra nist ri
      2250.3 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =>2C/min =>60C =>5C/min =>200C =>25C/min =>250C (10min); CAS no: 142916; Active phase: CP-Wax 52CB; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tsakiris, A.; Sipsas, V.; Bekatorou, A.; Mallouchos, A.; Koutinas, A.A., Red wine making by immobilized cells and influence on volatile composition, J. Agric. Food Chem., 52, 2004, 1357-1363.) NIST Spectra nist ri
    • Retention Index (Linear):

      2011 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 280 C; End time: 40 min; Start time: 10 min; CAS no: 142916; Active phase: CP Sil 5 CB; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Bello, A., Volatile compounds of Psidium salutare (H.B.K.) Berg. fruit, J. Agric. Food Chem., 50, 2002, 5146-5148.) NIST Spectra nist ri
      2012 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 142916; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882.) NIST Spectra nist ri
      1981 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 142916; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Volatiles from submerged and surface-cultured beefsteak fungus, Fistulina hepatica, Flavour Fragr. J., 22, 2007, 53-60.) NIST Spectra nist ri
      1999 (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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 142916; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri
      2017 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 25 K/min; Start T: 50 C; End T: 280 C; End time: 0 min; Start time: 0 min; CAS no: 142916; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Casoli, A.; Musini, P.C.; Palla, G., Gas chromatographic-mass spectrometric approach to the problem of characterizing binding media in paintings, J. Chromatogr. A, 731, 1996, 237-246.) NIST Spectra nist ri
      2232 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 142916; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Wu, S.; Zorn, H.; Krings, U.; Berger, R.G., Volatiles from submerged and surface-cultured beefsteak fungus, Fistulina hepatica, Flavour Fragr. J., 22, 2007, 53-60.) NIST Spectra nist ri
      2217 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 142916; Active phase: AT-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Bello, A., Volatile compounds of Psidium salutare (H.B.K.) Berg. fruit, J. Agric. Food Chem., 50, 2002, 5146-5148.) NIST Spectra nist ri
      2210 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 142916; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R., Volatile flavor constituents of acerola (Malpighia emarginata DC.) fruit, J. Agric. Food Chem., 49, 2001, 5880-5882.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 340.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 162.2±8.8 °C
Index of Refraction: 1.443
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.49
ACD/LogD (pH 5.5): 8.30
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 779286.94
ACD/LogD (pH 7.4): 8.30
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 779286.94
Polar Surface Area: 26 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 346.0±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) = 8.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 341.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 72.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000205 (Modified Grain method)
 MP (exp database): 13.5 deg C
 BP (exp database): 160 @ 2 mm Hg deg C
 VP (exp database): 5.59E-05 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.001354
 log Kow used: 8.16 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0019468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.63E-002 atm-m3/mole
 Group Method: 4.66E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.947E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.16 (KowWin est)
 Log Kaw used: -0.176 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.336
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8880
 Biowin2 (Non-Linear Model) : 0.9909
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9780 (weeks )
 Biowin4 (Primary Survey Model) : 3.9151 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8102
 Biowin6 (MITI Non-Linear Model): 0.9110
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6495
 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): 0.00745 Pa (5.59E-005 mm Hg)
 Log Koa (Koawin est ): 8.336
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000403 
 Octanol/air (Koa) model: 5.32E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0143 
 Mackay model : 0.0312 
 Octanol/air (Koa) model: 0.00424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.0674 E-12 cm3/molecule-sec
 Half-Life = 0.485 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.816 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.234E+004
 Log Koc: 4.719 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.026 years 
 Kb Half-Life at pH 7: 10.259 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.725 (BCF = 53.04)
 log Kow used: 8.16 (estimated)

 Volatilization from Water:
 Henry LC: 0.0466 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.785 hours
 Half-Life from Model Lake : 164.3 hours (6.848 days)

 Removal In Wastewater Treatment:
 Total removal: 94.06 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.04 percent
 Total to Air: 0.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.389 11.6 1000 
 Water 3.76 360 1000 
 Soil 28 720 1000 
 Sediment 67.8 3.24e+003 0 
 Persistence Time: 1.24e+003 hr




 

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