Home Page Flashcards Heptadecanal C17H34O structure - Flashcards

Heptadecanal C17H34O structure – Flashcards

Flashcard maker : Judith Simpson

Contents

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

Molecular Formula	C₁₇H₃₄O
Average mass	254.451 Da
Density	0.8±0.1 g/cm³
Boiling Point	309.9±5.0 °C at 760 mmHg
Flash Point	146.9±6.6 °C
Molar Refractivity	81.0±0.3 cm³
Polarizability	32.1±0.5 10^-24cm³
Surface Tension	30.0±3.0 dyne/cm
Molar Volume	306.5±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  34 °C TCI H1295
  
  36 °C Jean-Claude Bradley Open Melting Point Dataset 23666
  
  36 °C FooDB FDB003033
- Experimental Boiling Point:
  
  26 °C / 204 mmHg (64.4804 °C / 760 mmHg)
  FooDB FDB003033
Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  34 °C TCI
  
  34 °C TCI H1295

Gas Chromatography

Retention Index (Kovats):

1899 (estimated with error: 45) NIST Spectra mainlib_376700

1897 (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 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 629903; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri

1898 (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 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 629903; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri

1880 (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: 629903; 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

1920 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C ^ 20 K/min -> 70 0C ^ 9 K/min -> 280 0C; CAS no: 629903; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Stojanovic, G.; Palic, R.; Alagic, S.; Zekovic, Z., Chemical composition and antimicrobial activity of the essential oil and CO2 extracts of semi-oriental tobacco, Otlja, Flavour Fragr. J., 15, 2000, 335-338., Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C ^ 20 C/min -> 70 C ^ 9 C/min -> 280 C; CAS no: 629903; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Palic, R.; Stojanovic, G.; Alagic, S.; Nikolic M.; Lepojevic, Z., Chemical composition and antimicrobial activity of the essential oil and CO2 extracts of the oriental tobacco, Prilep, Flavour Fragr. J., 17, 2002, 323-326.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1894 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 629903; Active phase: OV-101; Data type: Normal alkane RI; Authors: Tamura, H.; Yang, R.-H.; Sugisawa, H., Aroma profiles of peel oils of acid citrus, ACS Sym. Ser., 525, 1993, 121-136.) NIST Spectra nist ri

1895 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 629903; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Sugisawa, H.; Yamamoto, M.; Tamura, H.; Takagi, N., The comparison of volatile components in peel oil from four species of navel orange, Nippon Shokuhin Kogio Gakkaishi, 36(6), 1989, 455-462., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 629903; Active phase: OV-101; Data type: Normal alkane RI; Authors: Tamura, H.; Yang, R.-H.; Sugisawa, H., Aroma profiles of peel oils of acid citrus, ACS Sym. Ser., 525, 1993, 121-136.) NIST Spectra nist ri

1898 (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: 629903; 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

1900 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; End time: 20 min; CAS no: 629903; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Lorenz, G.; Stern, D.J.; Flath, R.A.; Haddon, W.F.; Tillin, S.J.; Teranishi, R., Identification of sheep liver volatiles, J. Agric. Food Chem., 31, 1983, 1052-1057.) NIST Spectra nist ri

1903 (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: 4 K/min; Start T: 40 C; End T: 280 C; CAS no: 629903; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Pavlovic, M.; Petrovic, S.; Ristic, M.; Maksimovic, Z.; Kovacevic, N., Essential oil of filipendula hexapetala, Chem. Natural Compounds, 43(2), 2007, 228-229.) NIST Spectra nist ri

1930 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40 0C (5 min) ^ 20 0C/min -> 60 0C (5 min) ^ 4 0C/min -> 250 0C (10 min); CAS no: 629903; Active phase: BPX-5; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Madruga, M.S.; Arruda, S.G.B.; Narain, N.; Souza, J.G., Castration and slaughter age effects on panel assessment and aroma compounds of the “mestico” goat meat, Meat Sci., 56, 2000, 117-125.) NIST Spectra nist ri

1922 (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: 10 K/min; Start T: 40 C; End T: 280 C; End time: 20 min; Start time: 1 min; CAS no: 629903; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tkachev, A.V.; Dobrotvorsky, A.K.; Vjalkov, A.I.; Morozov, S.V., Chemical composition of lipophylic compounds from the body surface of unfed adult Ixodes persulcatus ticks (Acari: Ixodidae), Experimental and Applied Acarology, 24, 2000, 145-158.) NIST Spectra nist ri

1913.5 (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: 40 C; End T: 225 C; Start time: 5 min; CAS no: 629903; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: MacLeod, G.; Ames, J.M., Gas chromatography-mass spectrometry of the volatile components of cooked Scorzonera, Phytochemistry, 30(3), 1991, 883-888.) NIST Spectra nist ri

1913 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 260 C; Start time: 2 min; CAS no: 629903; Active phase: SE-54; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bestmann, H.-J.; Classen, B.; Kobold, U.; Vostrowsky, O.; Klingauf, F.; Stein, U., Steam volatile constituents from leaves of Rhus typhina, Phytochemistry, 27(1), 1988, 85-90.) NIST Spectra nist ri

2247 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 629903; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Headspace analyses of fresh leaves and stems of Angelica gigas Nakai, a Korean medicinal herb, Flavour Fragr. J., 21, 2006, 604-608.) NIST Spectra nist ri

2249 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 629903; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Aroma evaluation of an aquatic herb, changpo (Acorus calamus Var. angustatus Bess), by AEDA and SPME, J. Agric. Food Chem., 52, 2004, 8099-8104.) NIST Spectra nist ri

Retention Index (Linear):

1895 (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: 4 K/min; Start T: 35 C; End T: 225 C; End time: 20 min; Start time: 5 min; CAS no: 629903; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chisholm, M.G.; Jell, J.A.; Cass, D.M., Jr., Characterization of the major odorants found in the peel oil of Citrus reticulata Blanco cv. Clementine using gas chromatography-olfactometry, Flavour Fragr. J., 18, 2003, 275-281., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 629903; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Yang, R.; Sugisawa, H.; Nakatani, H.; Tamura, H.; Takagi, N., Comparison of odor quality in peel oils of acid citrus, Nippon Shokuhin Kogyo Gakkaishi, 39(1), 1992, 16-24.) NIST Spectra nist ri

1894 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 629903; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Yang, R.; Sugisawa, H.; Nakatani, H.; Tamura, H.; Takagi, N., Comparison of odor quality in peel oils of acid citrus, Nippon Shokuhin Kogyo Gakkaishi, 39(1), 1992, 16-24.) NIST Spectra nist ri

1937 (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: 629903; 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

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

Density:	0.8±0.1 g/cm³
Boiling Point:	309.9±5.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization:	55.1±3.0 kJ/mol
Flash Point:	146.9±6.6 °C
Index of Refraction:	1.441
Molar Refractivity:	81.0±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	15
#Rule of 5 Violations:	1

ACD/LogP:	7.81
ACD/LogD (pH 5.5):	7.70
ACD/BCF (pH 5.5):	417237.88
ACD/KOC (pH 5.5):	366980.44
ACD/LogD (pH 7.4):	7.70
ACD/BCF (pH 7.4):	417237.88
ACD/KOC (pH 7.4):	366980.44
Polar Surface Area:	17 Å²
Polarizability:	32.1±0.5 10^-24cm³
Surface Tension:	30.0±3.0 dyne/cm
Molar Volume:	306.5±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) = 7.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 328.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 64.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000345 (Modified Grain method)
 MP (exp database): 36 deg C
 Subcooled liquid VP: 0.000433 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): 0.01584
 log Kow used: 7.20 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.024242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.76E-003 atm-m3/mole
 Group Method: 1.07E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.292E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.20 (KowWin est)
 Log Kaw used: -0.711 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.911
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0195
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9575 (weeks )
 Biowin4 (Primary Survey Model) : 3.9463 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1082
 Biowin6 (MITI Non-Linear Model): 0.9877
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9512
 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): 0.0577 Pa (0.000433 mm Hg)
 Log Koa (Koawin est ): 7.911
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.2E-005 
 Octanol/air (Koa) model: 2E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00187 
 Mackay model : 0.00414 
 Octanol/air (Koa) model: 0.0016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 44.3746 E-12 cm3/molecule-sec
 Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.892 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00301 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.456E+004
 Log Koc: 4.163 

 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 = 3.035 (BCF = 1084)
 log Kow used: 7.20 (estimated)

 Volatilization from Water:
 Henry LC: 0.0107 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.715 hours
 Half-Life from Model Lake : 152.5 hours (6.353 days)

 Removal In Wastewater Treatment:
 Total removal: 93.99 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.72 percent
 Total to Air: 0.50 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.223 5.78 1000 
 Water 4 360 1000 
 Soil 29.2 720 1000 
 Sediment 66.6 3.24e+003 0 
 Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site

Heptadecanal C17H34O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Predicted Melting Point:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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