Home Page Flashcards Ethyl hexahydrobenzoate C9H16O2 structure - Flashcards

Ethyl hexahydrobenzoate C9H16O2 structure – Flashcards

Flashcard maker : Rosa Sloan

Contents

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

Molecular Formula	C₉H₁₆O₂
Average mass	156.222 Da
Density	1.0±0.1 g/cm³
Boiling Point	197.1±8.0 °C at 760 mmHg
Flash Point	68.5±3.5 °C
Molar Refractivity	43.3±0.3 cm³
Polarizability	17.1±0.5 10^-24cm³
Surface Tension	32.8±3.0 dyne/cm
Molar Volume	160.6±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Boiling Point:

194-196 °C Alfa Aesar

194-196 °C Manchester Organics U16667

82 °C / 12 mm Hg (220.9465 °C / 760 mmHg)
Food and Agriculture Organization of the United Nations Ethyl cyclohexanecarboxylate

194-196 °C Alfa Aesar L02622

2 °C / 50.5 mmHg (74.7579 °C / 760 mmHg)
FooDB FDB011176

Experimental Gravity:

0.936 g/mL Alfa Aesar L02622
Experimental Refraction Index:

1.442 Alfa Aesar L02622

1.447-1.454 Food and Agriculture Organization of the United Nations Ethyl cyclohexanecarboxylate

20 FooDB FDB011176

Miscellaneous
- Appearance:
  
  Liquid; cheese-like odour Food and Agriculture Organization of the United Nations Ethyl cyclohexanecarboxylate
- Safety:
  
  CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L02622

Gas Chromatography

Retention Index (Kovats):

1147 (estimated with error: 47) NIST Spectra mainlib_63731, replib_113149, replib_279531, replib_75301

1105.82 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.256 mm; Column length: 30 m; Column type: Capillary; Start T: 160 C; CAS no: 3289289; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.; Antonovic, D.G., The temperature dependence of the retention index for n-alkyl esters of acetic, propionic, cyclohexanecarboxylic, benzoic and phenylacetic acid on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 71(6), 2006, 629-637.) NIST Spectra nist ri

1108.49 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 160 C; CAS no: 3289289; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.; Antonovic, D.G., The temperature dependence of the retention index for n-alkyl esters of acetic, propionic, cyclohexanecarboxylic, benzoic and phenylacetic acid on DB-1 and DB-5 capillary columns, J. Serb. Chem. Soc., 71(6), 2006, 629-637.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1136 (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: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 2 min; CAS no: 3289289; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese “Wuliangye” and “Jiannanchun” Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704., 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: 4 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 3289289; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese “Yanghe Daqu” Liquors, J. Agric. Food Chem., 53, 2005, 7931-7938.) NIST Spectra nist ri

1131 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (2 min) ^ 40 0C/min -> 50 0C (1 min) 6 0C/min -> 230 0C; CAS no: 3289289; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Reiners, J.; Grosch, W., Odorants of virgin olive oils with different flavor profiles, J. Agric. Food Chem., 46(7), 1998, 2754-2763.) NIST Spectra nist ri

1424 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (5 min) ^ 4 0C/min -> 100 0C ^ 6 0C/min -> 220 0C (40 min); CAS no: 3289289; Active phase: DB-Wax; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Ferreira, V.; Juan, F.S.; Escudero, A.; Cullere, L.; Fernandez-Zurbano, P.; Saenz-Navajas, M.P.; Cacho, J., Modeling quality of premium Spanish red wines from gas chromatography-olfactometry data, J. Agr. Food. Chem., 57(16), 2009, 7490-7498.) NIST Spectra nist ri

1404 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 3289289; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese “Wuliangye” and “Jiannanchun” Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704.) NIST Spectra nist ri

1407 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 3289289; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese “Yanghe Daqu” Liquors, J. Agric. Food Chem., 53, 2005, 7931-7938.) NIST Spectra nist ri

1414 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 35C (2min) => 40C/min =>60C(1min) => 6C/min =>230C; CAS no: 3289289; Active phase: FFAP; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Reiners, J.; Grosch, W., Odorants of virgin olive oils with different flavor profiles, J. Agric. Food Chem., 46(7), 1998, 2754-2763.) NIST Spectra nist ri

Retention Index (Linear):

1130 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 3289289; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Campo, E.; Cacho, J.; Ferreira, V., Multidimensional chromatographic approach applied to the identification of novel aroma compounds in wine. Identification of ethyl cyclohexanoate, ethyl 2-hydroxy-3-methylbutyrate and ethyl 2-hydroxy-4-methylpentanoate, J. Chromatogr. A, 1137, 2006, 223-230.) NIST Spectra nist ri

1170 (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: 3289289; 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

1174 (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: 3289289; 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

1429 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>4C/min =>100C6C/min =>136C =>3C/min =>220C (10min); CAS no: 3289289; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Escudero, A.; Campo, E.; Farina, L.; Cacho, J.; Ferreira, V., Analytical Characterization of the Aroma of Five Premium Red Wines. Insights into the Role of Odor Families and the Concept of Fruitiness of Wines, J. Agric. Food Chem., 55, 2007, 4501-4510.) NIST Spectra nist ri

1428 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>20C/min =>80C =>4C/min =>100C =>6C/min =>200C; CAS no: 3289289; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Campo, E.; Cacho, J.; Ferreira, V., Multidimensional chromatographic approach applied to the identification of novel aroma compounds in wine. Identification of ethyl cyclohexanoate, ethyl 2-hydroxy-3-methylbutyrate and ethyl 2-hydroxy-4-methylpentanoate, J. Chromatogr. A, 1137, 2006, 223-230.) NIST Spectra nist ri

1413 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 20C(30s) =>fast=>60C =>4C/min => 220C (20min); CAS no: 3289289; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cantergiani, E.; Brevard, H.; Krebs, Y.; Feria-Morales, A.; Amado, R.; Yeretzian, C., Characterisation of the aroma of green Mexican coffee and identification of mouldy/earthy defect, Eur. Food Res. Technol., 212, 2001, 648-657.) NIST Spectra nist ri

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

Density:	1.0±0.1 g/cm³
Boiling Point:	197.1±8.0 °C at 760 mmHg
Vapour Pressure:	0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization:	43.3±3.0 kJ/mol
Flash Point:	68.5±3.5 °C
Index of Refraction:	1.451
Molar Refractivity:	43.3±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	3
#Rule of 5 Violations:	0

ACD/LogP:	2.77
ACD/LogD (pH 5.5):	3.01
ACD/BCF (pH 5.5):	113.88
ACD/KOC (pH 5.5):	1031.84
ACD/LogD (pH 7.4):	3.01
ACD/BCF (pH 7.4):	113.88
ACD/KOC (pH 7.4):	1031.84
Polar Surface Area:	26 Å²
Polarizability:	17.1±0.5 10^-24cm³
Surface Tension:	32.8±3.0 dyne/cm
Molar Volume:	160.6±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) = 3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 199.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): -14.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.44 (Mean VP of Antoine & Grain methods)
 BP (exp database): 196 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 150
 log Kow used: 3.13 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 950.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.23E-004 atm-m3/mole
 Group Method: 1.58E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.030E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.13 (KowWin est)
 Log Kaw used: -1.762 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.892
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8474
 Biowin2 (Non-Linear Model) : 0.9924
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9941 (weeks )
 Biowin4 (Primary Survey Model) : 3.8513 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7520
 Biowin6 (MITI Non-Linear Model): 0.8769
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3937
 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): 53.6 Pa (0.402 mm Hg)
 Log Koa (Koawin est ): 4.892
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.6E-008 
 Octanol/air (Koa) model: 1.91E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.02E-006 
 Mackay model : 4.48E-006 
 Octanol/air (Koa) model: 1.53E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.6368 E-12 cm3/molecule-sec
 Half-Life = 1.110 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.319 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.25E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 143
 Log Koc: 2.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.144E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.919 years 
 Kb Half-Life at pH 7: 19.191 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.713 (BCF = 51.64)
 log Kow used: 3.13 (estimated)

 Volatilization from Water:
 Henry LC: 0.000158 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.907 hours
 Half-Life from Model Lake : 169.2 hours (7.052 days)

 Removal In Wastewater Treatment:
 Total removal: 13.53 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.56 percent
 Total to Air: 6.84 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.82 26.6 1000 
 Water 20.6 360 1000 
 Soil 76.1 720 1000 
 Sediment 0.441 3.24e+003 0 
 Persistence Time: 425 hr

Click to predict properties on the Chemicalize site

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Ethyl hexahydrobenzoate C9H16O2 structure – Flashcards

Experimental Boiling Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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