Home Page Flashcards 2-Methyl-1-octene C9H18 structure - Flashcards

2-Methyl-1-octene C9H18 structure – Flashcards

Flashcard maker : Thomas Alday

Contents

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

Molecular Formula	C₉H₁₈
Average mass	126.239 Da
Density	0.7±0.1 g/cm³
Boiling Point	142.6±7.0 °C at 760 mmHg
Flash Point	26.9±2.4 °C
Molar Refractivity	43.3±0.3 cm³
Polarizability	17.2±0.5 10^-24cm³
Surface Tension	22.7±3.0 dyne/cm
Molar Volume	172.0±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -78 °C Jean-Claude Bradley Open Melting Point Dataset 13607
  
  -77.8 °C Jean-Claude Bradley Open Melting Point Dataset 24040
- Experimental Boiling Point:
  
  141-143 °C SynQuest 78519, 1300-1-30
- Experimental Flash Point:
  
  32 °C SynQuest 78519, 1300-1-30
- Experimental Gravity:
  
  0.74 g/mL SynQuest 1300-1-30
Miscellaneous
- Safety:
  
  Flammable SynQuest 1300-1-30, 78519

Gas Chromatography

Retention Index (Kovats):

883 (estimated with error: 39) NIST Spectra mainlib_227609, replib_2463, replib_155943

860 (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: 4588185; 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

880 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 40 C; CAS no: 4588185; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660.) NIST Spectra nist ri

881 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 4588185; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660.) NIST Spectra nist ri

882 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 4588185; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660.) NIST Spectra nist ri

874 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 120 m; Column type: Capillary; Start T: 100 C; CAS no: 4588185; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lulova, N.I.; Leont’eva, S.A.; Timofeeva, A.N., Gas-chromatographic method of determination of individual hydrocarbons in catalytic cracking gasolines, in Proceedings of All-Union Research Institute on Oil Processes. Vol.18, All-Union Research Institute on Oil Processes, Moscow, 1976, 30-53., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 120 m; Column type: Capillary; Start T: 55 C; CAS no: 4588185; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lulova, N.I.; Leont’eva, S.A.; Fedosova, A.K.; Kvasova, V.A., Individual composition of hydrocarbons in naphthas from secondary processes, Chem. Technol. Fuels Oils (Engl. Transl.), 11(1/2), 1975, 59-64., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 4588185; Active phase: Squalane; Carrier gas: Ar; Data type: Kovats RI; Authors: Schomburg, G., Struktur und Retentionsverhalten von Offenkettigen und Cyclischen Kohlenwasserstoffen und Deren Einfacher Substitutionsprodukte, Anal. Chim. Acta., 38, 1967, 45-64.) NIST Spectra nist ri

868 (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: 4588185; 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

Retention Index (Normal Alkane):

876 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 200 C; End time: 10 min; Start time: 15 min; CAS no: 4588185; Active phase: PONA; Carrier gas: Nitrogen; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Zhang, X.; Ding, L.; Sun, Z.; Song, L.; Sun, T., Study on quantitative structure-retention relationships for hydrocarbons in FCC gasoline, Chromatographia, 70(3/4), 2009, 511-518.) NIST Spectra nist ri

880 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 100 C; Start time: 6 min; CAS no: 4588185; Active phase: OV-101; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C, Proc. Estonian Acad. Sci. Chem., 48(1), 1999, 30-39.) NIST Spectra nist ri

898 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 4588185; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, , 1994, 549-568.) NIST Spectra nist ri

874 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 4588185; 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):

881 (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: 4588185; 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

883 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 30C=>5K/min=120C=>10C/min=>270C; CAS no: 4588185; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Zaikin, V.G.; Borisov, R.S., Chromatographic-mass spectrometric analysis of Fishcer-Tropsch synthesis products, J. Anal. Chem. USSR (Engl. Transl.), 57(6), 2002, 544-551, In original 653-660.) 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:	142.6±7.0 °C at 760 mmHg
Vapour Pressure:	6.9±0.1 mmHg at 25°C
Enthalpy of Vaporization:	36.4±0.8 kJ/mol
Flash Point:	26.9±2.4 °C
Index of Refraction:	1.418
Molar Refractivity:	43.3±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	5.05
ACD/LogD (pH 5.5):	4.49
ACD/BCF (pH 5.5):	1526.22
ACD/KOC (pH 5.5):	6613.51
ACD/LogD (pH 7.4):	4.49
ACD/BCF (pH 7.4):	1526.22
ACD/KOC (pH 7.4):	6613.51
Polar Surface Area:	0 Å²
Polarizability:	17.2±0.5 10^-24cm³
Surface Tension:	22.7±3.0 dyne/cm
Molar Volume:	172.0±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) = 4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 134.86 (Adapted Stein & Brown method)
 Melting Pt (deg C): -66.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.46 (Mean VP of Antoine & Grain methods)
 MP (exp database): -77.8 deg C
 BP (exp database): 144.8 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.776
 log Kow used: 4.68 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.1226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.90E-001 atm-m3/mole
 Group Method: 1.58E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.865E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.68 (KowWin est)
 Log Kaw used: 1.607 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.073
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7959
 Biowin2 (Non-Linear Model) : 0.9552
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2185 (weeks )
 Biowin4 (Primary Survey Model) : 3.9347 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5968
 Biowin6 (MITI Non-Linear Model): 0.7548
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3421
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6147
 BioHC Half-Life (days) : 4.1184

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 793 Pa (5.95 mm Hg)
 Log Koa (Koawin est ): 3.073
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.78E-009 
 Octanol/air (Koa) model: 2.9E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.37E-007 
 Mackay model : 3.03E-007 
 Octanol/air (Koa) model: 2.32E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 58.2401 E-12 cm3/molecule-sec
 Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.204 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): 2.2E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 783.4
 Log Koc: 2.894 

 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 = 2.904 (BCF = 802.5)
 log Kow used: 4.68 (estimated)

 Volatilization from Water:
 Henry LC: 0.99 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.147 hours
 Half-Life from Model Lake : 106.7 hours (4.447 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.81 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 39.40 percent
 Total to Air: 60.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.93 3.7 1000 
 Water 45.1 360 1000 
 Soil 26.3 720 1000 
 Sediment 25.7 3.24e+003 0 
 Persistence Time: 135 hr

Click to predict properties on the Chemicalize site

2-Methyl-1-octene C9H18 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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