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Ionone C13H20O structure – Flashcards

Flashcard maker : Jason Westley

Contents

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

Molecular Formula	C₁₃H₂₀O
Average mass	192.297 Da
Density	0.9±0.1 g/cm³
Boiling Point	254.8±0.0 °C at 760 mmHg
Flash Point	121.3±11.9 °C
Molar Refractivity	61.7±0.3 cm³
Polarizability	24.5±0.5 10^-24cm³
Surface Tension	33.6±3.0 dyne/cm
Molar Volume	203.7±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

-49 °C Indofine
[025028]

-49 °C Alfa Aesar

-49 °C Jean-Claude Bradley Open Melting Point Dataset 6515

-49 °C Alfa Aesar A13400

-49 °C LabNetwork LN00195908

-49 °C Indofine
[025028]
,
[025368]
,
[025028]

Experimental Boiling Point:

126-128 deg C / 12 mm (280.5027-283.2063 °C / 760 mmHg)
Alfa Aesar

126-128 ° / 12 mm (280.5027-283.2063 °C / 760 mmHg)
Matrix Scientific

126-128 °C / 12 mm (280.5027-283.2063 °C / 760 mmHg)
Alfa Aesar A13400

126-128 °C / 12 mm (280.5027-283.2063 °C / 760 mmHg)
Matrix Scientific 099725

126-128 °C (Literature) LabNetwork LN00195908

24 °C / 150 mmHg (71.0734 °C / 760 mmHg)
FooDB FDB015469

Experimental LogP:

3.853 Vitas-M STK801279
Experimental Flash Point:

112 °C Alfa Aesar

112 °C Alfa Aesar

112 °F (44.4444 °C)
Alfa Aesar A13400

230 °C LabNetwork LN00195908
Experimental Gravity:

20 g/mL Merck Millipore 2834

20 g/l Merck Millipore 2834, 818619

0.943 g/mL Alfa Aesar A13400

0.943 g/mL Matrix Scientific 099725
Experimental Refraction Index:

1.52 Alfa Aesar A13400

Miscellaneous
- Safety:
  
  GHS07 Biosynth W-104258
  
  H315 Biosynth W-104258
  
  IRRITANT Matrix Scientific 099725
  
  Warning Biosynth W-104258
  
  WARNING: Irritates lungs, eyes, skin Alfa Aesar A13400

Gas Chromatography

Retention Index (Kovats):

1457 (estimated with error: 57) NIST Spectra mainlib_291528, mainlib_341919, replib_108714, replib_8314, replib_53388, replib_150424, replib_232724

Retention Index (Normal Alkane):

1493 (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: 14901076; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Najafpour Navaei, M.; Mirza, M.; Dini, M., Chemical composition of the essential oils of Rubia tinctorum L. aerial parts from Iran, Flavour Fragr. J., 21, 2006, 519-520.) NIST Spectra nist ri

1489 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(4min)=>6C/min=>240=>10C/min=>280C; CAS no: 14901076; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Letchamo, W.; Ward, W.; Heard, B.; Heard, D., Essential oil of Valeriana officinalis L. cultivars and their antimicrobial activity as influenced by harvesting time under commercial organic cultivation, J. Agric. Food Chem., 52, 2004, 3915-3919.) NIST Spectra nist ri

Retention Index (Linear):

1486 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) => 5C/min =>100C=>4C/min =>230C (10min); CAS no: 14901076; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri

1493 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) => 5C/min =>100C=>4C/min =>230C (10min); CAS no: 14901076; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri

1496 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) =>5C/min => 100C=>4C/min=> 230C (10min); CAS no: 14901076; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Klesk, K.; Qian, M.; Martin, R.R., Aroma extract dilution analysis of cv. meeker (Rubus idaeus L.) red raspberries from Oregon and Washington, J. Agric. Food Chem., 52, 2004, 5155-5161.) NIST Spectra nist ri

1964 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(8min) =>3C/min =>180C => 20C/min => 230C (20min); CAS no: 14901076; Active phase: HP-Innowax; Carrier gas: He; Data type: Linear RI; Authors: Carrer, R.P.; Vanderlinde, R.; Dutra, S.; Marcon, A.; Echeverrigaray, S., Essential oil variation among Brazilian accessions of Salvia guaranitica L., Flavour Fragr. J., 22, 2007, 430-434.) NIST Spectra nist ri

1986 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) => 5C/min =>100C=>4C/min =>230C (10min); CAS no: 14901076; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri

1967 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) => 5C/min =>100C=>4C/min =>230C (10min); CAS no: 14901076; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Wang, Y.; Finn, C.; Qian, M.C., Impact of Growing Environment on Chickasaw Blackberry ( Rubus L.) Aroma Evaluated by Gas Chromatography Olfactometry Dilution Analysis, J. Agric. Food Chem., 53, 2005, 3563-3571.) NIST Spectra nist ri

1975 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C (2min) =>5C/min => 100C=>4C/min=> 230C (10min); CAS no: 14901076; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Klesk, K.; Qian, M.; Martin, R.R., Aroma extract dilution analysis of cv. meeker (Rubus idaeus L.) red raspberries from Oregon and Washington, J. Agric. Food Chem., 52, 2004, 5155-5161.) 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:	254.8±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	49.2±3.0 kJ/mol
Flash Point:	121.3±11.9 °C
Index of Refraction:	1.518
Molar Refractivity:	61.7±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	3.85
ACD/LogD (pH 5.5):	3.82
ACD/BCF (pH 5.5):	474.58
ACD/KOC (pH 5.5):	2866.22
ACD/LogD (pH 7.4):	3.82
ACD/BCF (pH 7.4):	474.58
ACD/KOC (pH 7.4):	2866.22
Polar Surface Area:	17 Å²
Polarizability:	24.5±0.5 10^-24cm³
Surface Tension:	33.6±3.0 dyne/cm
Molar Volume:	203.7±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) = 4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 262.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 52.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0128 (Modified Grain method)
 Subcooled liquid VP: 0.0229 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): 7.986
 log Kow used: 4.42 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 21.389 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.74E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.056E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.42 (KowWin est)
 Log Kaw used: -2.148 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.568
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4789
 Biowin2 (Non-Linear Model) : 0.1303
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5396 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3946 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3986
 Biowin6 (MITI Non-Linear Model): 0.2791
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7154
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 3.05 Pa (0.0229 mm Hg)
 Log Koa (Koawin est ): 6.568
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.83E-007 
 Octanol/air (Koa) model: 9.08E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.55E-005 
 Mackay model : 7.86E-005 
 Octanol/air (Koa) model: 7.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 238.5475 E-12 cm3/molecule-sec
 Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.538 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 170.585999 E-17 cm3/molecule-sec
 Half-Life = 0.007 Days (at 7E11 mol/cm3)
 Half-Life = 9.674 Min
 Fraction sorbed to airborne particulates (phi): 5.7E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 308.3
 Log Koc: 2.489 

 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 = 2.706 (BCF = 508.3)
 log Kow used: 4.42 (estimated)

 Volatilization from Water:
 Henry LC: 0.000174 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.081 hours
 Half-Life from Model Lake : 182.6 hours (7.609 days)

 Removal In Wastewater Treatment:
 Total removal: 54.27 percent
 Total biodegradation: 0.47 percent
 Total sludge adsorption: 50.13 percent
 Total to Air: 3.67 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00878 0.14 1000 
 Water 11.2 900 1000 
 Soil 81.8 1.8e+003 1000 
 Sediment 6.98 8.1e+003 0 
 Persistence Time: 1.05e+003 hr

Click to predict properties on the Chemicalize site

Ionone C13H20O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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