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Methyl cyclohexanoate C8H14O2 structure – Flashcards

Flashcard maker : Margaret Bruce

Contents

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

Molecular Formula	C₈H₁₄O₂
Average mass	142.196 Da
Density	1.0±0.1 g/cm³
Boiling Point	183.0±0.0 °C at 760 mmHg
Flash Point	60.0±0.0 °C
Molar Refractivity	38.6±0.3 cm³
Polarizability	15.3±0.5 10^-24cm³
Surface Tension	32.6±3.0 dyne/cm
Molar Volume	144.1±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Boiling Point:

183 °C Food and Agriculture Organization of the United Nations Methyl cyclohexanecarboxylate

183 °C Oakwood
[024556]

65-66 °C / 12 mm (197.8943-199.251 °C / 760 mmHg)
LabNetwork LN00173531

15 °C / 73 mmHg (80.7338 °C / 760 mmHg)
FooDB FDB003407

Experimental Flash Point:

60 °C Oakwood
[024556]

60 °C LabNetwork LN00173531
Experimental Gravity:

0.995 g/mL Fluorochem

0.995 g/l Fluorochem 024556
Experimental Refraction Index:

1.439-1.447 Food and Agriculture Organization of the United Nations Methyl cyclohexanecarboxylate

20 FooDB FDB003407

Miscellaneous
- Appearance:
  
  Clear, colourless liquid; cheese-like odour Food and Agriculture Organization of the United Nations Methyl cyclohexanecarboxylate
- Safety:
  
  GHS02 Biosynth W-106094
  
  H226 Biosynth W-106094
  
  IRRITANT Matrix Scientific 075449
  
  TBC SynQuest 2223-1-56
  
  Warning Biosynth W-106094

Gas Chromatography

Retention Index (Kovats):

1047 (estimated with error: 47) NIST Spectra mainlib_229926, replib_3895, replib_279530, replib_107407

1005.17 (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: 4630824; 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

1051 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 120 C; CAS no: 4630824; Active phase: SE-30; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri

1056 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 4630824; Active phase: SE-30; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri

1009.57 (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: 4630824; 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

1005 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 4630824; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gas-Chromatographische Retentionsdaten und Struktur Chemischer Verbindungen. I. Verzweigte Aliphatische und Alicyclische Carbonsaure-Methylester, J. Chromatogr., 14, 1964, 157-177.) NIST Spectra nist ri

1011 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 4630824; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gas-Chromatographische Retentionsdaten und Struktur Chemischer Verbindungen. I. Verzweigte Aliphatische und Alicyclische Carbonsaure-Methylester, J. Chromatogr., 14, 1964, 157-177.) NIST Spectra nist ri

1385 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 120 C; CAS no: 4630824; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri

1399 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 4630824; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri

1414 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 160 C; CAS no: 4630824; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Pascal, J.C.; Heintz, M.; Druilhe, A.; Lefort, D., Relations entre structure chimique et grandeurs de retention. III. Stereoisomeres cyclohexaniques, Chromatographia, 7(5), 1974, 236-245.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1057 (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: 4630824; 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

1373 (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: 4630824; 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):

1050 (Program type: Complex; Column… (show more) class: Standard non-polar; Column length: 3.05 m; Column type: Packed; Description: 40C(5min)=>10C/min =>200C or 250C (60min); CAS no: 4630824; Active phase: SE-30; Substrate: Supelcoport; Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri

1384 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 4630824; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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:	183.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization:	41.9±3.0 kJ/mol
Flash Point:	60.0±0.0 °C
Index of Refraction:	1.449
Molar Refractivity:	38.6±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	2.24
ACD/LogD (pH 5.5):	2.66
ACD/BCF (pH 5.5):	61.72
ACD/KOC (pH 5.5):	665.60
ACD/LogD (pH 7.4):	2.66
ACD/BCF (pH 7.4):	61.72
ACD/KOC (pH 7.4):	665.60
Polar Surface Area:	26 Å²
Polarizability:	15.3±0.5 10^-24cm³
Surface Tension:	32.6±3.0 dyne/cm
Molar Volume:	144.1±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) = 2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 179.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): -26.22 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.834 (Mean VP of Antoine & Grain methods)
 BP (exp database): 183 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 453.8
 log Kow used: 2.64 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2977.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.19E-004 atm-m3/mole
 Group Method: 1.17E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.439E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.64 (KowWin est)
 Log Kaw used: -1.885 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.525
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8540
 Biowin2 (Non-Linear Model) : 0.9938
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0251 (weeks )
 Biowin4 (Primary Survey Model) : 3.8715 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7443
 Biowin6 (MITI Non-Linear Model): 0.8743
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3677
 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 ): 4.525
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.96E-008 
 Octanol/air (Koa) model: 8.22E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.07E-006 
 Mackay model : 2.37E-006 
 Octanol/air (Koa) model: 6.58E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.1927 E-12 cm3/molecule-sec
 Half-Life = 1.306 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.667 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 : 77.53
 Log Koc: 1.889 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.813 years 
 Kb Half-Life at pH 7: 18.126 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.335 (BCF = 21.62)
 log Kow used: 2.64 (estimated)

 Volatilization from Water:
 Henry LC: 0.000117 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 7.184 hours
 Half-Life from Model Lake : 178.4 hours (7.432 days)

 Removal In Wastewater Treatment:
 Total removal: 8.93 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.33 percent
 Total to Air: 5.50 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.38 31.3 1000 
 Water 23.4 360 1000 
 Soil 73 720 1000 
 Sediment 0.206 3.24e+003 0 
 Persistence Time: 404 hr

Click to predict properties on the Chemicalize site

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Methyl cyclohexanoate C8H14O2 structure – Flashcards

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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