Cyclohexane, trimethyl- C9H18 structure – Flashcards

Flashcard maker : Aiden Boyd

Molecular Formula C9H18
Average mass 126.239 Da
Density 0.8±0.1 g/cm3
Boiling Point 145.2±0.0 °C at 760 mmHg
Flash Point 25.2±11.7 °C
Molar Refractivity 41.7±0.3 cm3
Polarizability 16.5±0.5 10-24cm3
Surface Tension 23.4±3.0 dyne/cm
Molar Volume 164.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -29 °C Jean-Claude Bradley Open Melting Point Dataset 17354
  • Gas Chromatography
    • Retention Index (Kovats):

      915 (estimated with error: 39) NIST Spectra mainlib_114157, replib_2472, replib_27592
      882.8 (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: 7094260; 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
      878.7 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.264 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 7094260; Active phase: DB-1; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 328-332.) NIST Spectra nist ri
      879.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.259 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 7094260; Active phase: DB-1; Phase thickness: 1 um; Data type: Kovats RI; Authors: Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 6, 1983, 328-332.) NIST Spectra nist ri
      881.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 50 C; CAS no: 7094260; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lunskii, M.Kh.; Paizanskaya, I.L., Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate, Zh. Anal. Khim., 43, 1988, 127-135.) NIST Spectra nist ri
      888.9 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 70 C; CAS no: 7094260; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lunskii, M.Kh.; Paizanskaya, I.L., Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate, Zh. Anal. Khim., 43, 1988, 127-135.) NIST Spectra nist ri
      900 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 7094260; Active phase: Squalane; Carrier gas: H2; Data type: Kovats RI; Authors: Mitra, G.D.; Mohan, G.; Sinha, A., Gas chromatographic analysis of complex hydrocarbon mixtures, J. Chromatogr. A, 91, 1974, 633-648.) NIST Spectra nist ri
      883 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 35 C; CAS no: 7094260; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 35 C; CAS no: 7094260; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Ivanova, M.P.; Petrova, V.I., Temperature dependence of cycloalkane’s retention and its using in identification of structure, Gazovaya Khromatografiya, 15, 1971, 18-26.) NIST Spectra nist ri
      887 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 45 C; CAS no: 7094260; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25.) NIST Spectra nist ri
      889 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 7094260; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25.) NIST Spectra nist ri
      892 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 58 C; CAS no: 7094260; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25.) NIST Spectra nist ri
      896 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 68 C; CAS no: 7094260; Active phase: Vacuum Grease Oil (VM-4); Data type: Kovats RI; Authors: Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography, in Processes in chromatographic columns. Vol.17, 1972, 14-25.) NIST Spectra nist ri
      906 (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: 7094260; 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
    • Retention Index (Normal Alkane):

      878.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 7094260; Active phase: SE-30; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Majek, P.; Hevesi, T.; Krupcik, J.; Chretien, J.R.; Armstrong, D.W., Chemometric studies of retention in capillary gas chromatographic separation of hydrocarbons in coupled columns, J. Chromatogr. A, , 2005, 307-314.) NIST Spectra nist ri
      897.5 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.15 mm; Column length: 50 m; Column type: Capillary; Description: 30C(5min)=;2C/min =;80C=;5C/min=;120C=; 10C/min =;190C; CAS no: 7094260; Active phase: BP-1; Carrier gas: H2; Data type: Normal alkane RI; Authors: SGE, Analysis of gasoline range hydrocarbons. PET 01 – Petroleum, 2004.) NIST Spectra nist ri
      878.7 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Description: 35C(15min) =;1.5C/min=;70C =; 3C/min =;130C (30min); CAS no: 7094260; Active phase: HP-PONA; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Zhang, X.; Qi, J.; Zhang, R.; Liu, M.; Hu, Z.; Xue, H.; Fan, B., Prediction of programmed-temperature retention values of naphthas by wavelet neural networks, Comput. Chem., 25, 2001, 125-133.) NIST Spectra nist ri
      884 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7094260; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Calculation of Gas-Chromatographic Retention Indices from Physico-Chemical Constants of Organic Compounds, Z. Anal. Chem., 50(10), 1995, 1048-1056, In original 1048-1056.) NIST Spectra nist ri
      874 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 50 C; CAS no: 7094260; Active phase: OV-101; Data type: Normal alkane RI; Authors: Wu, J.; Lu, W., Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101, Chin. J. Chromatogr., 1(1), 1984, 11-17.) NIST Spectra nist ri
      882 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 7094260; Active phase: OV-101; Data type: Normal alkane RI; Authors: Wu, J.; Lu, W., Kovats indices of C4-C10 hydrocarbons in apolar quartz capillary OV-101, Chin. J. Chromatogr., 1(1), 1984, 11-17.) NIST Spectra nist ri
      876 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 7094260; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      885.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; CAS no: 7094260; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Majek, P.; Hevesi, T.; Krupcik, J.; Chretien, J.R.; Armstrong, D.W., Chemometric studies of retention in capillary gas chromatographic separation of hydrocarbons in coupled columns, J. Chromatogr. A, , 2005, 307-314.) NIST Spectra nist ri
      949.4 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; CAS no: 7094260; Active phase: Nukol; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Majek, P.; Hevesi, T.; Krupcik, J.; Chretien, J.R.; Armstrong, D.W., Chemometric studies of retention in capillary gas chromatographic separation of hydrocarbons in coupled columns, J. Chromatogr. A, , 2005, 307-314.) NIST Spectra nist ri
    • Retention Index (Linear):

      879.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 80 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 130 C; CAS no: 7094260; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Yin, C.; Liu, W.; Li, Z.; Pan, Z.; Lin, T.; Zhang, M., Chemometrics to chemical modeling: structural coding in hydrocarbons and retention indices of gas chromatography, J. Sep. Sci., 24, 2001, 213-220.) NIST Spectra nist ri
      877 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 7094260; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      875.66 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 0 C; End T: 240 C; CAS no: 7094260; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Steward, E.M.; Pitzer, E.W., Gas Chromatographic Analyses of Complex Hydrocarbon Mixtures Void of n-Paraffin Retention Index Markers Using Joint Mass Spectral and Retention Index Libraries, J. Chromatogr. Sci., 26, 1988, 218-222.) 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: 145.2±0.0 °C at 760 mmHg
Vapour Pressure: 6.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.6±0.8 kJ/mol
Flash Point: 25.2±11.7 °C
Index of Refraction: 1.420
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1876.62
ACD/KOC (pH 5.5): 7667.97
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1876.62
ACD/KOC (pH 7.4): 7667.97
Polar Surface Area: 0 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 164.9±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) = 4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 134.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): -45.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.34 (Mean VP of Antoine & Grain methods)
 MP (exp database): -29 deg C
 BP (exp database): 145.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.252
 log Kow used: 4.46 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.8583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.97E-001 atm-m3/mole
 Group Method: 7.92E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.477E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.46 (KowWin est)
 Log Kaw used: 1.388 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.072
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5035
 Biowin2 (Non-Linear Model) : 0.3759
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7081 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5122 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4968
 Biowin6 (MITI Non-Linear Model): 0.5387
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1775
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.2559
 BioHC Half-Life (days) : 18.0271

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 779 Pa (5.84 mm Hg)
 Log Koa (Koawin est ): 3.072
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.85E-009 
 Octanol/air (Koa) model: 2.9E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.39E-007 
 Mackay model : 3.08E-007 
 Octanol/air (Koa) model: 2.32E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.0891 E-12 cm3/molecule-sec
 Half-Life = 1.177 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.122 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.24E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 658.2
 Log Koc: 2.818 

 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 = 2.738 (BCF = 546.4)
 log Kow used: 4.46 (estimated)

 Volatilization from Water:
 Henry LC: 0.597 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.148 hours
 Half-Life from Model Lake : 106.7 hours (4.447 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.67 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 32.17 percent
 Total to Air: 67.40 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 12.6 28.2 1000 
 Water 40.2 900 1000 
 Soil 19.6 1.8e+003 1000 
 Sediment 27.5 8.1e+003 0 
 Persistence Time: 193 hr




 

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