Home Page Flashcards 2-Ethylhexene C8H16 structure - Flashcards

2-Ethylhexene C8H16 structure – Flashcards

Flashcard maker : Malcolm Bright

Contents

Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₈H₁₆
Average mass	112.213 Da
Density	0.7±0.1 g/cm³
Boiling Point	117.7±7.0 °C at 760 mmHg
Flash Point	10.4±2.4 °C
Molar Refractivity	38.7±0.3 cm³
Polarizability	15.3±0.5 10^-24cm³
Surface Tension	21.7±3.0 dyne/cm
Molar Volume	155.5±3.0 cm³

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

Gas Chromatography

Retention Index (Kovats):

784 (estimated with error: 39) NIST Spectra mainlib_227612, replib_60836, replib_114011, replib_288517

786.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Start T: 30 C; CAS no: 1632162; Active phase: Petrocol DH; Carrier gas: H2; Phase thickness: 1 um; Data type: Kovats RI; Authors: Sojak, L.; Addova, G.; Kubinec, R.; Kraus, A.; Bohac, A., Capillary gas chromatography-mass spectrometry of all 93 acyclic octenes and their identification in fluid catalytic cracked gasoline, J. Chromatogr. A, 1025, 2004, 237-253.) NIST Spectra nist ri

764.12 (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: 1632162; 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

788 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 4 m; Column type: Packed; Start T: 100 C; CAS no: 1632162; Active phase: DC-200; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri

777.8 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 93 m; Column type: Capillary; Start T: 30 C; CAS no: 1632162; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Sojak, L.; Addova, G.; Kubinec, R.; Kraus, A.; Bohac, A., Capillary gas chromatography-mass spectrometry of all 93 acyclic octenes and their identification in fluid catalytic cracked gasoline, J. Chromatogr. A, 1025, 2004, 237-253.) NIST Spectra nist ri

779 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 300 ft; Column type: Capillary; Start T: 40 C; CAS no: 1632162; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Matukuma, A., Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 7, 1969, 55-75.) NIST Spectra nist ri

780 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 100 C; CAS no: 1632162; Active phase: Squalane; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri

783 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 100 C; CAS no: 1632162; Active phase: Apiezon L; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri

847 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 1632162; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Rohrschneider, L., Eine methode zur charakterisierung von gaschromatographischen trennflussigkeiten, J. Chromatogr., 22, 1966, 6-22.) NIST Spectra nist ri

Retention Index (Normal Alkane):

786 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 40 C; End T: 300 C; CAS no: 1632162; Active phase: Petrocol DH; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Sojak, L.; Kubinec, R.; Jurdakova, H.; Hajekova, E.; Bajus, M., GC-MS of polyethylene and polypropylene thermal cracking produxts, Petroleum & Coal, 48(1), 2006, 1-14.) NIST Spectra nist ri

772.8 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 1632162; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri

785.4 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 1632162; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri

776.8 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 1632162; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri

755 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 240 C; CAS no: 1632162; Active phase: HP-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Garcia, C.; Martin, A.; Timon, M.L.; Cordoba, J.J., Microbial populations and volatile compounds in the ‘bone taint’ spoilage of dry cured ham, Lett. Appl. Microbiol., 30, 2000, 61-66.) NIST Spectra nist ri

779 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 1632162; Active phase: Squalane; Data type: Normal alkane RI; Authors: Schomburg, G., Gaschromatographische Retentionsdaten und Struktur Chemischer Verbindungen. II. Methylverzweigungen und Doppelbindungen in Offenkettigen Kohlenwasserstoffen, J. Chromatogr., 23, 1966, 1-17.) NIST Spectra nist ri

Retention Index (Linear):

766.68 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 2 min; Start time: 2 min; CAS no: 1632162; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: LECO Corporation, Determination of hydrocarbon components in petroleum naphthas, 2003.) NIST Spectra nist ri

767.07 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 2 min; Start time: 2 min; CAS no: 1632162; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: LECO Corporation, Determination of hydrocarbon components in petroleum naphthas, 2003.) NIST Spectra nist ri

785 (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: 1632162; 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

793 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 220 C; End time: 5 min; Start time: 15 min; CAS no: 1632162; Active phase: HP-5; Carrier gas: He; Phase thickness: 1.05 um; Data type: Linear RI; Authors: Insausti, K.; Goni, V.; Petri, E.; Gorraiz, C.; Beriain, M.J., Effect of weight at slaughter on the volatile compounds of cooked beef from Spanish cattle breeds, Meat Sci., 70, 2005, 83-90.) NIST Spectra nist ri

777.1 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 1632162; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC*GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 3, 2003, 665-682.) NIST Spectra nist ri

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

Density:	0.7±0.1 g/cm³
Boiling Point:	117.7±7.0 °C at 760 mmHg
Vapour Pressure:	20.6±0.1 mmHg at 25°C
Enthalpy of Vaporization:	34.1±0.8 kJ/mol
Flash Point:	10.4±2.4 °C
Index of Refraction:	1.412
Molar Refractivity:	38.7±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	4.52
ACD/LogD (pH 5.5):	3.97
ACD/BCF (pH 5.5):	612.39
ACD/KOC (pH 5.5):	3440.00
ACD/LogD (pH 7.4):	3.97
ACD/BCF (pH 7.4):	612.39
ACD/KOC (pH 7.4):	3440.00
Polar Surface Area:	0 Å²
Polarizability:	15.3±0.5 10^-24cm³
Surface Tension:	21.7±3.0 dyne/cm
Molar Volume:	155.5±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) = 4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 111.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): -78.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 18.8 (Mean VP of Antoine & Grain methods)
 BP (exp database): 120 deg C
 VP (exp database): 1.97E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8.201
 log Kow used: 4.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.4974 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.46E-001 atm-m3/mole
 Group Method: 1.34E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.385E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.19 (KowWin est)
 Log Kaw used: 1.484 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.706
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8026
 Biowin2 (Non-Linear Model) : 0.9630
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2495 (weeks )
 Biowin4 (Primary Survey Model) : 3.9549 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5892
 Biowin6 (MITI Non-Linear Model): 0.7503
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3161
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5483
 BioHC Half-Life (days) : 3.5345

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.63E+003 Pa (19.7 mm Hg)
 Log Koa (Koawin est ): 2.706
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.14E-009 
 Octanol/air (Koa) model: 1.25E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.13E-008 
 Mackay model : 9.14E-008 
 Octanol/air (Koa) model: 9.98E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 56.3792 E-12 cm3/molecule-sec
 Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.277 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 6.63E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 445
 Log Koc: 2.648 

 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 = 2.526 (BCF = 336)
 log Kow used: 4.19 (estimated)

 Volatilization from Water:
 Henry LC: 0.746 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.082 hours
 Half-Life from Model Lake : 100.6 hours (4.193 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.72 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 22.97 percent
 Total to Air: 76.66 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.44 3.8 1000 
 Water 65.3 360 1000 
 Soil 17.7 720 1000 
 Sediment 12.6 3.24e+003 0 
 Persistence Time: 93.8 hr

Click to predict properties on the Chemicalize site

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2-Ethylhexene C8H16 structure – Flashcards

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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