Home Page Flashcards 2-Chloro-1,4-dimethylbenzene C8H9Cl structure - Flashcards

2-Chloro-1,4-dimethylbenzene C8H9Cl structure – Flashcards

Flashcard maker : Alden Wolfe

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	C₈H₉Cl
Average mass	140.610 Da
Density	1.0±0.1 g/cm³
Boiling Point	183.8±9.0 °C at 760 mmHg
Flash Point	57.2±0.0 °C
Molar Refractivity	40.8±0.3 cm³
Polarizability	16.2±0.5 10^-24cm³
Surface Tension	32.0±3.0 dyne/cm
Molar Volume	133.9±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  1-2 °C SynQuest
  
  2 °C Manchester Organics M17041
  
  1.6 °C Jean-Claude Bradley Open Melting Point Dataset 26649
  
  1-2 °C SynQuest 59264, 1700-5-X1
  
  2 °C Oakwood
  [094429]
- Experimental Boiling Point:
  
  186 °C Manchester Organics M17041
  
  186 °C SynQuest 59264, 1700-5-X1
  
  186 °C Oakwood
  [094429]
- Experimental Flash Point:
  
  67 °C SynQuest 59264, 1700-5-X1
  
  67 °C Oakwood
  [094429]
- Experimental Gravity:
  
  1.0589 g/mL SynQuest 1700-5-X1
  
  1.049 g/mL Oakwood
  [094429]
  
  1.049 g/mL Fluorochem
  
  1.049 g/l Fluorochem 094429
Miscellaneous
- Safety:
  
  GHS07 Biosynth W-109361
  
  H302; H315; H319 Biosynth W-109361
  
  Harmful/Irritant SynQuest 1700-5-X1, 59264
  
  P305+P351+P338 Biosynth W-109361
  
  Warning Biosynth W-109361

Gas Chromatography

Retention Index (Kovats):

1087 (estimated with error: 72) NIST Spectra mainlib_107674, replib_231817, replib_21161

1051 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.5 mm; Column length: 45 m; Column type: Capillary; Start T: 115 C; CAS no: 95727; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Guillen, M.D., Gas chromatography of deuterated and protiated chloro derivatives of 1,4-dimethylbenzene, J. Chromatogr., 351, 1986, 425-432.) NIST Spectra nist ri

1077 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 115 C; CAS no: 95727; Active phase: SE-54; Carrier gas: N2; Data type: Kovats RI; Authors: Bermejo, J.; Blanco, C.G.; Guillen, M.D., Gas chromatography of deuterated and protiated chloro derivatives of 1,4-dimethylbenzene, J. Chromatogr., 351, 1986, 425-432.) NIST Spectra nist ri

1046 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 95727; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb W AW DMCS (80-100 mesh); Data type: Kovats RI; Authors: Cook, L.E.; Raushel, F.M., Calculation of retention indices for benzene and benzene derivatives on the basis of molecular structure, J. Chromatogr., 65, 1972, 556-559.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1044 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 240 C; CAS no: 95727; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Interpretation of Gas Chromatographic Retention Indices in estimation of Structures of Isomeric Products of Radical Chlorinating of Alkyl Arenes, Zh. Org. Khim., 37(2), 2001, 283-293, In original 283-293.) NIST Spectra nist ri

1054 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 95727; Active phase: E-301; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bermejo, J.; Moinelo, S.R.; Suarez Canga, C., Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados “Francisco Pintado Fe” (INCAR), La Corredoria, Oviedo, Espana, 1980, 13.) NIST Spectra nist ri

1049 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 95727; Active phase: Squalane; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bermejo, J.; Moinelo, S.R.; Suarez Canga, C., Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados “Francisco Pintado Fe” (INCAR), La Corredoria, Oviedo, Espana, 1980, 13.) NIST Spectra nist ri

Retention Index (Linear):

1042 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 95727; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density:	1.0±0.1 g/cm³
Boiling Point:	183.8±9.0 °C at 760 mmHg
Vapour Pressure:	1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization:	40.3±3.0 kJ/mol
Flash Point:	57.2±0.0 °C
Index of Refraction:	1.521
Molar Refractivity:	40.8±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	3.73
ACD/LogD (pH 5.5):	3.74
ACD/BCF (pH 5.5):	411.11
ACD/KOC (pH 5.5):	2586.27
ACD/LogD (pH 7.4):	3.74
ACD/BCF (pH 7.4):	411.11
ACD/KOC (pH 7.4):	2586.27
Polar Surface Area:	0 Å²
Polarizability:	16.2±0.5 10^-24cm³
Surface Tension:	32.0±3.0 dyne/cm
Molar Volume:	133.9±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) = 3.73
 Log Kow (Exper. database match) = 3.86
 Exper. Ref: BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 182.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): -9.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.686 (Mean VP of Antoine & Grain methods)
 MP (exp database): 1.6 deg C
 BP (exp database): 187 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 42.06
 log Kow used: 3.86 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 43.596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.86E-003 atm-m3/mole
 Group Method: 5.23E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.018E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.86 (exp database)
 Log Kaw used: -0.702 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.562
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6075
 Biowin2 (Non-Linear Model) : 0.5376
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5321 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3425 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4076
 Biowin6 (MITI Non-Linear Model): 0.3148
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5960
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 83.2 Pa (0.624 mm Hg)
 Log Koa (Koawin est ): 4.562
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.61E-008 
 Octanol/air (Koa) model: 8.95E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.3E-006 
 Mackay model : 2.88E-006 
 Octanol/air (Koa) model: 7.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.6615 E-12 cm3/molecule-sec
 Half-Life = 2.295 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 27.534 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.09E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 717.6
 Log Koc: 2.856 

 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 = 2.272 (BCF = 187.2)
 log Kow used: 3.86 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00523 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.343 hours
 Half-Life from Model Lake : 114.1 hours (4.753 days)

 Removal In Wastewater Treatment:
 Total removal: 72.34 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 17.24 percent
 Total to Air: 54.96 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.86 55.1 1000 
 Water 13.2 900 1000 
 Soil 79.7 1.8e+003 1000 
 Sediment 2.24 8.1e+003 0 
 Persistence Time: 610 hr

Click to predict properties on the Chemicalize site

2-Chloro-1,4-dimethylbenzene C8H9Cl 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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