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3-Nonanone C9H18O structure – Flashcards

Flashcard maker : Karen Combs

Contents

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

Molecular Formula	C₉H₁₈O
Average mass	142.239 Da
Density	0.8±0.1 g/cm³
Boiling Point	190.1±3.0 °C at 760 mmHg
Flash Point	67.8±0.0 °C
Molar Refractivity	43.8±0.3 cm³
Polarizability	17.4±0.5 10^-24cm³
Surface Tension	26.5±3.0 dyne/cm
Molar Volume	174.2±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -8 °C Alfa Aesar
  
  -8 °C Jean-Claude Bradley Open Melting Point Dataset 22851, 4163
  
  -8 °C Alfa Aesar A19878
  
  -8 °C FooDB FDB003309
- Experimental Boiling Point:
  
  187-188 °C Alfa Aesar
  
  190 °C Food and Agriculture Organization of the United Nations Nonan-3-one
  
  187-188 °C Alfa Aesar A19878
  
  20 °C / 86 mmHg (82.1684 °C / 760 mmHg)
  FooDB FDB003309
- Experimental Flash Point:
  
  63 °C Alfa Aesar
  
  63 °C Alfa Aesar
  
  63 °F (17.2222 °C)
  Alfa Aesar A19878
- Experimental Gravity:
  
  20 g/mL Merck Millipore 2811
  
  20 g/l Merck Millipore 2811, 818576
  
  0.825 g/mL Alfa Aesar A19878
- Experimental Refraction Index:
  
  1.42 Alfa Aesar A19878
  
  1.417-1.423 Food and Agriculture Organization of the United Nations Nonan-3-one
  
  20 FooDB FDB003309
Miscellaneous
- Safety:
  
  Irritant SynQuest 2117-1-08
  
  WARNING: Irritates lungs, eyes, skin Alfa Aesar A19878

Gas Chromatography

Retention Index (Kovats):

1052 (estimated with error: 57) NIST Spectra mainlib_232159, replib_3854, replib_61748, replib_114357

Retention Index (Normal Alkane):

1068 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 925780; 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

1071.6 (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: 4 K/min; Start T: 100 C; End T: 260 C; CAS no: 925780; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

1064 (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: 925780; 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

1089 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C ^ 5 0C/min -> 135 0C (1 min)^ 5 0C/min -> 225 0C (5 min) ^ 5 0C/min -> 260 0C; CAS no: 925780; Active phase: AT-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Usai, M.; Atzei, A.; Pintore, G.; Casanova, I., Composition and variability of the essential oil of Sardinian Thymus herba-barona Loisel, Flavour Fragr. J., 18, 2003, 21-25.) NIST Spectra nist ri

1362 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 180 C; End time: 30 min; Start time: 5 min; CAS no: 925780; Active phase: PEG-20M; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Narain, N.; Almeida, J.N.; Galvao, M.S.; Madruga, M.S.; de Brito, E.S., Volatile compounds in passion fruit (Passiflora edulis forma Flavicarpa) and yellow mombin (Spondias mombin L.) fruits obtained by dynamic headspace technique, Cienc. Tecnol. Aliment. Campinas, 24(2), 2004, 212-216.) NIST Spectra nist ri

1355 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.64 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 170 C; End time: 60 min; Start time: 10 min; CAS no: 925780; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Seifert, R.M.; King, A.D., Jr., Identification of some volatile constituents of Aspergillus clavatus, J. Agric. Food Chem., 30, 1982, 786-790., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 925780; 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

1367 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 925780; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Demirci, B.; Kirimer, N.; Satil, F.; Tumen, G., The essential oils of Thymus migricus and T. fedtschenkoi var. handelii from Turkey, Flavour Fragr. J., 17, 2002, 41-45.) NIST Spectra nist ri

Retention Index (Linear):

1091 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; Start time: 5 min; CAS no: 925780; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dickschat, J.S.; Wenzel, S.C.; Bode, H.B.; Muller, R.; Schulz, S., Biosynthesis of Volatiles by the Myxobacterium Myxococcus xanthus, ChemBioChem, 5, 2004, 778-787.) NIST Spectra nist ri

1357 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 6C/min => 70C =>4C/min => 150C => 10C/min => 250C; CAS no: 925780; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pennarun, A.-L.; Prost, C.; Haure, J.; Demaimay, M., Comparison of two microalgal diets. 2. Influence on odorant composition and organoleptic qualities of raw oysters (Crassostrea gigas), J. Agric. Food Chem., 51, 2003, 2011-2018., Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 6C/min =>70C =>4C/min=>150C =>10C/min =>250C; CAS no: 925780; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pennarun, A.L.; Prost, C.; Demaimay, M., Identification and origin of the character-impact compounds of raw oyster Crassostrea gigas, J. Sci. Food Agric., 82, 2002, 1652-1660.) NIST Spectra nist ri

1385 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 925780; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brunton, N.P.; Cronin, D.A.; Monahan, F.J., Volatile components associated with freshly cooked and oxidized off-flavours in turkey breast meat, Flavour Fragr. J., 17, 2002, 327-334.) NIST Spectra nist ri

1335 (Program type: Ramp; Column cl… (show more) ass: Standard 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; Start time: 3 min; CAS no: 925780; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 37(2), 1989, 421-425.) NIST Spectra nist ri

1339 (Program type: Ramp; Column cl… (show more) ass: Standard 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; Start time: 3 min; CAS no: 925780; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 37(2), 1989, 421-425.) NIST Spectra nist ri

1360 (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: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 925780; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520., 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: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 925780; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vejaphan, W.; Hsieh, T.C.Y.; Williams, S.S., Volatile flavor components from boiled crayfish (Procambarus clarkii) tail meat, J. Food Sci., 53(6), 1988, 1666-1670.) NIST Spectra nist ri

1361 (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: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 925780; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) NIST Spectra nist ri

1362 (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: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 925780; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vejaphan, W.; Hsieh, T.C.Y.; Williams, S.S., Volatile flavor components from boiled crayfish (Procambarus clarkii) tail meat, J. Food Sci., 53(6), 1988, 1666-1670.) 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:	190.1±3.0 °C at 760 mmHg
Vapour Pressure:	0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization:	42.6±3.0 kJ/mol
Flash Point:	67.8±0.0 °C
Index of Refraction:	1.417
Molar Refractivity:	43.8±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	3.03
ACD/LogD (pH 5.5):	2.83
ACD/BCF (pH 5.5):	83.93
ACD/KOC (pH 5.5):	829.35
ACD/LogD (pH 7.4):	2.83
ACD/BCF (pH 7.4):	83.93
ACD/KOC (pH 7.4):	829.35
Polar Surface Area:	17 Å²
Polarizability:	17.4±0.5 10^-24cm³
Surface Tension:	26.5±3.0 dyne/cm
Molar Volume:	174.2±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) = 2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 184.65 (Adapted Stein & Brown method)
 Melting Pt (deg C): -18.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.83 (Mean VP of Antoine & Grain methods)
 MP (exp database): -8 deg C
 BP (exp database): 190 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 396.1
 log Kow used: 2.71 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 392.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.71E-004 atm-m3/mole
 Group Method: 3.15E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.922E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.71 (KowWin est)
 Log Kaw used: -1.955 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.665
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7951
 Biowin2 (Non-Linear Model) : 0.9153
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1607 (weeks )
 Biowin4 (Primary Survey Model) : 3.8894 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7040
 Biowin6 (MITI Non-Linear Model): 0.8663
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1233
 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): 101 Pa (0.759 mm Hg)
 Log Koa (Koawin est ): 4.665
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.96E-008 
 Octanol/air (Koa) model: 1.14E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.07E-006 
 Mackay model : 2.37E-006 
 Octanol/air (Koa) model: 9.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.7151 E-12 cm3/molecule-sec
 Half-Life = 0.998 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.979 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.72E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 85.57
 Log Koc: 1.932 

 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 = 1.388 (BCF = 24.43)
 log Kow used: 2.71 (estimated)

 Volatilization from Water:
 Henry LC: 0.000315 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.434 hours
 Half-Life from Model Lake : 137.5 hours (5.728 days)

 Removal In Wastewater Treatment:
 Total removal: 15.97 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.45 percent
 Total to Air: 12.42 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.64 24 1000 
 Water 22.4 360 1000 
 Soil 73.8 720 1000 
 Sediment 0.222 3.24e+003 0 
 Persistence Time: 359 hr

Click to predict properties on the Chemicalize site

3-Nonanone C9H18O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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