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Propenyl benzene C9H10 structure – Flashcards

Flashcard maker : Alicia Bennett

Contents

Experimental Boiling Point:
Experimental Gravity:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₉H₁₀
Average mass	118.176 Da
Density	0.9±0.1 g/cm³
Boiling Point	167.5±0.0 °C at 760 mmHg
Flash Point	60.0±0.0 °C
Molar Refractivity	42.1±0.3 cm³
Polarizability	16.7±0.5 10^-24cm³
Surface Tension	32.0±3.0 dyne/cm
Molar Volume	130.4±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  172-173 °C SynQuest 72853, 1900-1-04
- Experimental Gravity:
  
  0.91 g/mL SynQuest 1900-1-04

Gas Chromatography

Retention Index (Kovats):

1011 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 637503; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri

1026 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 637503; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri

1004.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 25.5 m; Column type: Capillary; Start T: 65 C; CAS no: 637503; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Svob, V.; Deur-Siftar, D., Kovats Retention Indices in the Identification of Alkylbenzene Degradation Products, J. Chromatogr., 91, 1974, 677-689., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 25.5 m; Column type: Capillary; Start T: 65 C; CAS no: 637503; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Svob, V.; Deur-Siftar, D.; Cramers, C.A., Mechanisms of the thermal degradation of alkylbenzenes, J. Chromatogr., 91, 1974, 659-675.) NIST Spectra nist ri

1000 (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: 230 C; End time: 2 min; Start time: 5 min; CAS no: 637503; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Buchin, S.; Salmon, J.-C.; Carnat, A.-P.; Berger, T.; Bugaud, C.; Bosset, J.O., Identification de composes monoterpeniques, sesquiterpeniques et benzeniques dans un lait d’alpage tres riche en ces substances, Mitt. Lebensmittelunters. Hyg., 93, 2002, 199-216.) NIST Spectra nist ri

Retention Index (Lee):

166.5 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 637503; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri

165.63 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 8 0C/min -; 120 0C (3 min) ^ 10 0C/min -; 230 0C; CAS no: 637503; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Cheng, D.-X.; Liu, B.-X.; Sun, Y.-A.; Xie, B.; Zhang, H.-L., rapid analysis of pyrolysis products of cholesterol by GC-MS assited with boiling point – Lee retention index, journal of Instrumental Analysis – Fenxi ceshi xuebao, 24(6), 2005, 85-88.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1025.8 (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: 637503; 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

1027 (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: 637503; 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

984 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 637503; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Mandelshtam, T.V.; Kharicheva, E.M.; Gorobets, I.A.; Zenkevich, I.G.; Kostikov, R.R.; Porokhovnikova, E.B., Synthesis and Chromato Mass Spectrometric Investigation of alpha-Alkoxystyrenes, Zh. Org. Khim. (Rus.), 27(4), 1991, 684-690, In original 684-690.) NIST Spectra nist ri

Retention Index (Linear):

1011.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 15 min; Start time: 1 min; CAS no: 637503; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Shapi, M.M.; Hesso, A., Thermal decomposition of polystyrene volatile compounds from large-scale pyrolysis, J. Anal. Appl. Pyrolysis, 18, 1990, 143-161.) NIST Spectra nist ri

1015.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 280 C; End time: 15 min; Start time: 1 min; CAS no: 637503; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Shapi, M.M.; Hesso, A., Thermal decomposition of polystyrene volatile compounds from large-scale pyrolysis, J. Anal. Appl. Pyrolysis, 18, 1990, 143-161.) NIST Spectra nist ri

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

Density:	0.9±0.1 g/cm³
Boiling Point:	167.5±0.0 °C at 760 mmHg
Vapour Pressure:	2.2±0.1 mmHg at 25°C
Enthalpy of Vaporization:	38.7±0.8 kJ/mol
Flash Point:	60.0±0.0 °C
Index of Refraction:	1.560
Molar Refractivity:	42.1±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	3.22
ACD/LogD (pH 5.5):	3.29
ACD/BCF (pH 5.5):	185.47
ACD/KOC (pH 5.5):	1462.99
ACD/LogD (pH 7.4):	3.29
ACD/BCF (pH 7.4):	185.47
ACD/KOC (pH 7.4):	1462.99
Polar Surface Area:	0 Å²
Polarizability:	16.7±0.5 10^-24cm³
Surface Tension:	32.0±3.0 dyne/cm
Molar Volume:	130.4±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) = 3.31
 Log Kow (Exper. database match) = 3.35
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 176.48 (Adapted Stein & Brown method)
 Melting Pt (deg C): -35.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.05 (Mean VP of Antoine & Grain methods)
 MP (exp database): -29.3 deg C
 BP (exp database): 178.3 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 140.4
 log Kow used: 3.35 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 112.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.33E-003 atm-m3/mole
 Group Method: 2.74E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.163E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.35 (exp database)
 Log Kaw used: -0.752 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.102
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8194
 Biowin2 (Non-Linear Model) : 0.9581
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9600 (weeks )
 Biowin4 (Primary Survey Model) : 3.6821 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4144
 Biowin6 (MITI Non-Linear Model): 0.4480
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3505
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5056
 BioHC Half-Life (days) : 3.2031

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 127 Pa (0.953 mm Hg)
 Log Koa (Koawin est ): 4.102
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.36E-008 
 Octanol/air (Koa) model: 3.1E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.53E-007 
 Mackay model : 1.89E-006 
 Octanol/air (Koa) model: 2.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 58.3692 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 65.9692 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.199 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 1.946 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1.37E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 955
 Log Koc: 2.980 

 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 = 1.879 (BCF = 75.77)
 log Kow used: 3.35 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00274 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.342 hours
 Half-Life from Model Lake : 105.8 hours (4.408 days)

 Removal In Wastewater Treatment:
 Total removal: 55.60 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 7.43 percent
 Total to Air: 48.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.592 2.09 1000 
 Water 21.9 360 1000 
 Soil 76.8 720 1000 
 Sediment 0.718 3.24e+003 0 
 Persistence Time: 294 hr

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Propenyl benzene C9H10 structure – Flashcards

Experimental Boiling Point:

Experimental Gravity:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

Retention Index (Linear):

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