Home Page Flashcards UNII:N603804P52 C6H10O structure - Flashcards

UNII:N603804P52 C6H10O structure – Flashcards

Flashcard maker : William Jordan

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	C₆H₁₀O
Average mass	98.143 Da
Density	0.9±0.1 g/cm³
Boiling Point	141.6±8.0 °C at 760 mmHg
Flash Point	36.7±0.0 °C
Molar Refractivity	27.9±0.3 cm³
Polarizability	11.1±0.5 10^-24cm³
Surface Tension	28.8±3.0 dyne/cm
Molar Volume	105.2±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -58 °C Alfa Aesar
  
  -58 °C Jean-Claude Bradley Open Melting Point Dataset 4106
  
  -58 °C Alfa Aesar L04940
- Experimental Boiling Point:
  
  144-146 °C Alfa Aesar
  
  144-146 °C Manchester Organics F17532
  
  144-146 °C Alfa Aesar L04940
  
  141.6 °C Biosynth J-502099
- Experimental Flash Point:
  
  36 °C Alfa Aesar
  
  36 °C Alfa Aesar
  
  36 °F (2.2222 °C)
  Alfa Aesar L04940
- Experimental Gravity:
  
  0.914 g/mL Alfa Aesar L04940
  
  36.7 g/mL Biosynth J-502099
- Experimental Refraction Index:
  
  1.434 Alfa Aesar L04940

Miscellaneous

Safety:

10 Alfa Aesar L04940

3 Alfa Aesar L04940

DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar L04940

H226 Alfa Aesar L04940

P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar L04940

Warning Alfa Aesar L04940

Gas Chromatography

Retention Index (Kovats):

832 (estimated with error: 57) NIST Spectra mainlib_235399, mainlib_108529, replib_235398, replib_51592, replib_152847, replib_109710, replib_959

Retention Index (Normal Alkane):

821 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C (5 min) ^ 3 0C/min -> 120 0C ^ 5 0C/min -> 250 0C (3 min) ^ 15 0C/min -> 300 0C (20 min); CAS no: 1757422; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 24, 2009, 123-132.) NIST Spectra nist ri

817 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70C(3min) =>4C/min =>120C =>8C/min =>250C(5min); CAS no: 1757422; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Diaz-Maroto, M.C.; Castillo, N.; Castro-Vazquez, L.; Gonzalez-Vinas, M.A.; Perez-Coello, M.S., Volatile composition and olfactory profile of pennyroyal (Mentha pulegium L.) plants, Flavour Fragr. J., 22, 2007, 114-118.) NIST Spectra nist ri

851.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(5min) =>5C/min =>140C =>15C/min =>250C; CAS no: 1757422; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Thierry, A.; Maillard, M.-B.; Herve, C.; Richoux, R.; Lortal, S., Varied volatile compounds are produced by Propionibacterium freudenreichii in Emmental cheese, Food Chem., 87, 2004, 439-446.) NIST Spectra nist ri

846 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 1757422; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.) NIST Spectra nist ri

864.5 (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: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 1757422; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri

1225 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 1757422; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Baser, K.H.C.; Tumen, G.; Koca, F., The essential oil of Acinos suaveolens (Sm.) G. Don fil. Acinos arvensis (Lam.) Dandy and Acinos rotundifolius Pers. growing wild in Turkey, Flavour Fragr. J., 14, 1999, 60-64.) NIST Spectra nist ri

Retention Index (Linear):

811.9 (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: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 1757422; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri

858 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 1757422; Active phase: CP-Sil 8CB-MS; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hierro, E.; de la Hoz, L.; Ordonez, J.A., Headspace volatile compounds from salted and occasionally smoked dried meats (cecinas) as affected by animal species, Food Chem., 85, 2004, 649-657.) NIST Spectra nist ri

847.6 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 1757422; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri

854 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 1757422; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159.) NIST Spectra nist ri

868 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; CAS no: 1757422; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Aaslyng, M.D.; Elmore, J.S.; Mottram, D.S., Comparison of the aroma characteristics of acid-hydrolyzed and enzyme-hydrolyzed vegetable proteins produced from soy, J. Agric. Food Chem., 46(12), 1998, 5225-5231.) NIST Spectra nist ri

1218 (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: 1757422; 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

1226 (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: 1757422; 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

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

Density:	0.9±0.1 g/cm³
Boiling Point:	141.6±8.0 °C at 760 mmHg
Vapour Pressure:	5.8±0.3 mmHg at 25°C
Enthalpy of Vaporization:	37.9±3.0 kJ/mol
Flash Point:	36.7±0.0 °C
Index of Refraction:	1.443
Molar Refractivity:	27.9±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	0.69
ACD/LogD (pH 5.5):	0.88
ACD/BCF (pH 5.5):	2.73
ACD/KOC (pH 5.5):	71.36
ACD/LogD (pH 7.4):	0.88
ACD/BCF (pH 7.4):	2.73
ACD/KOC (pH 7.4):	71.36
Polar Surface Area:	17 Å²
Polarizability:	11.1±0.5 10^-24cm³
Surface Tension:	28.8±3.0 dyne/cm
Molar Volume:	105.2±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) = 1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 146.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): -32.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.97 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.495e+004
 log Kow used: 1.05 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 28540 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.11E-005 atm-m3/mole
 Group Method: 1.54E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.157E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.05 (KowWin est)
 Log Kaw used: -2.680 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.730
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7077
 Biowin2 (Non-Linear Model) : 0.7617
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9598 (weeks )
 Biowin4 (Primary Survey Model) : 3.6839 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6099
 Biowin6 (MITI Non-Linear Model): 0.7550
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0440
 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): 732 Pa (5.49 mm Hg)
 Log Koa (Koawin est ): 3.730
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.1E-009 
 Octanol/air (Koa) model: 1.32E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.48E-007 
 Mackay model : 3.28E-007 
 Octanol/air (Koa) model: 1.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.0936 E-12 cm3/molecule-sec
 Half-Life = 1.060 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.716 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.38E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 13.3
 Log Koc: 1.124 

 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 = 0.110 (BCF = 1.289)
 log Kow used: 1.05 (estimated)

 Volatilization from Water:
 Henry LC: 1.54E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 38.68 hours (1.611 days)
 Half-Life from Model Lake : 505 hours (21.04 days)

 Removal In Wastewater Treatment:
 Total removal: 2.73 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.79 percent
 Total to Air: 0.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.15 25.4 1000 
 Water 43.1 360 1000 
 Soil 53.6 720 1000 
 Sediment 0.0873 3.24e+003 0 
 Persistence Time: 339 hr

Click to predict properties on the Chemicalize site

UNII:N603804P52 C6H10O 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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