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Isobutylcyclohexane C10H20 structure – Flashcards

Flashcard maker : Alexandra Robertson

Contents

Experimental Melting Point:
Retention Index (Kovats):
Retention Index (Normal Alkane):

Molecular Formula	C₁₀H₂₀
Average mass	140.266 Da
Density	0.8±0.1 g/cm³
Boiling Point	171.3±0.0 °C at 760 mmHg
Flash Point	48.3±11.7 °C
Molar Refractivity	46.2±0.3 cm³
Polarizability	18.3±0.5 10^-24cm³
Surface Tension	26.2±3.0 dyne/cm
Molar Volume	177.4±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -95 °C Jean-Claude Bradley Open Melting Point Dataset 18461

Gas Chromatography

Retention Index (Kovats):

1015 (estimated with error: 39) NIST Spectra mainlib_114285, replib_139595, replib_155366, replib_3672

986.45 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 1678984; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri

1008.9 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 1678984; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri

1019.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 1678984; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri

1005 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 1678984; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Antheaume, J.; Guiochon, G., Application de la chromatographie en phase gazeuse a l’etude de la composition des fractions moyennes d’un brut petrolier, Bull. Soc. Chim. Fr., 2, 1965, 298-307., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 1678984; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Mitra, G.D.; Saha, N.C., Determination of Retention Indices of Saturated Hydrocarbons by Graphical Methods, J. Chromatogr. Sci., 8, 1970, 95-102.) NIST Spectra nist ri

992 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 1678984; Active phase: Squalane; Carrier gas: Nitrogen or helium; Data type: Kovats RI; Authors: Rang, S.; Orav, A.; Kuningas, K.; Eisen, O., Capillary Gas Chromatography of Monosubstituted Cyclopentenes and Cyclohexenes, Chromatographia, 10(3), 1977, 115-122.) NIST Spectra nist ri

998 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 60 C; CAS no: 1678984; Active phase: Apiezon L; Carrier gas: N2; Data type: Kovats RI; Authors: Louis, R., Kovats-index-tafeln zur gaschromatographischen analyse von kohlenwasserstoffgemischen, Erdoel Kohle Erdgas Petrochem., 24(2), 1971, 88-94.) NIST Spectra nist ri

983 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 1678984; Active phase: Squalane; Data type: Kovats RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und struktur chemischer verbindungen. III. Alkylverzweigte und ungesattigte cyclische Kohlenwasserstoffe, J. Chromatogr., 23, 1966, 18-41.) NIST Spectra nist ri

1038 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 60 C; CAS no: 1678984; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri

1043 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 70 C; CAS no: 1678984; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri

1048 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 1678984; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri

1058 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Start T: 100 C; CAS no: 1678984; Active phase: PEG 4000; Carrier gas: Nitrogen or Helium; Data type: Kovats RI; Authors: Rang, S.; Orav, A.; Kuningas, K.; Eisen, O., Capillary Gas Chromatography of Monosubstituted Cyclopentenes and Cyclohexenes, Chromatographia, 10(3), 1977, 115-122., Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Capillary; Start T: 100 C; CAS no: 1678984; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1039.2 (Program type: Ramp; Column cl… (show more) ass: 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: 200 C; End time: 5 min; CAS no: 1678984; Active phase: SPB-1; Phase thickness: 4 um; Data type: Normal alkane RI; Authors: de Lacy Costello, B.P.J.; Evans, P.; Ewen, R.J.; Gunson, H.E.; Ratcliffe, N.M.; Spencer-Phillips, P.T.N., Identification of volatiles generated by potato tubers (Solanum tuberosum CV: Maris Piper) infected by Erwinia carotovora, Bacillus polymyxa and Arthrobacter sp., Plant Pathol., 48, 1999, 345-351.) NIST Spectra nist ri

985.6 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Description: 35 0C (13 min) ^ 10 0C/min -> 45 0C (15 min) ^ 1 0C/min -> 60 0C (15 min) ^ 1.9 0C/min -> 200 0C; CAS no: 1678984; Active phase: RTX-1 PONA; Carrier gas: He; Phase thickness: 0.5 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

990 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 55 m; Column type: Capillary; CAS no: 1678984; Active phase: OV-101; Data type: Normal alkane RI; Authors: Bazul’chik, V.V., Gas-liquid chromatographic investigation of natural monoterpenoids and their synthetic analogues, Zh. Anal. Khim., 43, 1988, 1494-1496.) 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:	171.3±0.0 °C at 760 mmHg
Vapour Pressure:	1.9±0.1 mmHg at 25°C
Enthalpy of Vaporization:	39.1±0.8 kJ/mol
Flash Point:	48.3±11.7 °C
Index of Refraction:	1.434
Molar Refractivity:	46.2±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	1

ACD/LogP:	5.29
ACD/LogD (pH 5.5):	4.80
ACD/BCF (pH 5.5):	2615.21
ACD/KOC (pH 5.5):	9724.03
ACD/LogD (pH 7.4):	4.80
ACD/BCF (pH 7.4):	2615.21
ACD/KOC (pH 7.4):	9724.03
Polar Surface Area:	0 Å²
Polarizability:	18.3±0.5 10^-24cm³
Surface Tension:	26.2±3.0 dyne/cm
Molar Volume:	177.4±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) = 4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 161.20 (Adapted Stein & Brown method)
 Melting Pt (deg C): -48.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.97 (Mean VP of Antoine & Grain methods)
 MP (exp database): -95 deg C
 BP (exp database): 171.3 deg C
 VP (exp database): 4.83E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.321
 log Kow used: 4.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.0095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.92E-001 atm-m3/mole
 Group Method: 1.12E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.752E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.99 (KowWin est)
 Log Kaw used: 1.510 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.480
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6808
 Biowin2 (Non-Linear Model) : 0.7344
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8892 (weeks )
 Biowin4 (Primary Survey Model) : 3.6454 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4055
 Biowin6 (MITI Non-Linear Model): 0.4745
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0235
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.1244
 BioHC Half-Life (days) : 13.3183

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 644 Pa (4.83 mm Hg)
 Log Koa (Koawin est ): 3.480
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.66E-009 
 Octanol/air (Koa) model: 7.41E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.68E-007 
 Mackay model : 3.73E-007 
 Octanol/air (Koa) model: 5.93E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.8091 E-12 cm3/molecule-sec
 Half-Life = 0.722 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.667 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.7E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1476
 Log Koc: 3.169 

 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 = 3.145 (BCF = 1395)
 log Kow used: 4.99 (estimated)

 Volatilization from Water:
 Henry LC: 0.792 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.209 hours
 Half-Life from Model Lake : 112.5 hours (4.688 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.77 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 47.92 percent
 Total to Air: 51.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.67 17.3 1000 
 Water 27.4 360 1000 
 Soil 35.3 720 1000 
 Sediment 30.6 3.24e+003 0 
 Persistence Time: 220 hr

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Isobutylcyclohexane C10H20 structure – Flashcards

Experimental Melting Point:

Retention Index (Kovats):

Retention Index (Normal Alkane):

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