Home Page Flashcards 2,6-dimethoxytoluene C9H12O2 structure - Flashcards

2,6-dimethoxytoluene C9H12O2 structure – Flashcards

Flashcard maker : Kenneth Miller

Contents

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

Molecular Formula	C₉H₁₂O₂
Average mass	152.190 Da
Density	1.0±0.1 g/cm³
Boiling Point	210.8±20.0 °C at 760 mmHg
Flash Point	96.7±0.0 °C
Molar Refractivity	44.4±0.3 cm³
Polarizability	17.6±0.5 10^-24cm³
Surface Tension	29.5±3.0 dyne/cm
Molar Volume	153.7±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

39 °C TCI D2246

37-41 °C Alfa Aesar

39 °C Jean-Claude Bradley Open Melting Point Dataset 1810

40 °C Jean-Claude Bradley Open Melting Point Dataset 13977, 24126

37-41 °C Alfa Aesar B22606

Experimental Boiling Point:

222 °C Alfa Aesar

222 °C Alfa Aesar B22606
Experimental Flash Point:

96 °C Alfa Aesar

96 °C Alfa Aesar

96 °F (35.5556 °C)
Alfa Aesar B22606

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  39 °C TCI
  
  39 °C TCI D2246

Miscellaneous

Appearance:

Not Available Novochemy
[NC-19949]

Safety:

20/21/22 Novochemy
[NC-19949]

20/21/36/37/39 Novochemy
[NC-19949]

CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22606

GHS07; GHS09 Novochemy
[NC-19949]

H304; H332 Novochemy
[NC-19949]

P309+P311; P211; P242 Novochemy
[NC-19949]

R22 Novochemy
[NC-19949]

Warning Novochemy
[NC-19949]

WARNING: Irritates lungs, eyes, skin Alfa Aesar B22606

Gas Chromatography

Retention Index (Kovats):

1172 (estimated with error: 68) NIST Spectra mainlib_352783, replib_108118, replib_237412

1243 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 200 C; CAS no: 5673074; Active phase: Apiezon L; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1224 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 5673074; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

1225 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 230 C; End time: 25 min; Start time: 4 min; CAS no: 5673074; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

1240.7 (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: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 5673074; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri

1266 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 240 C; End time: 20 min; Start time: 8 min; CAS no: 5673074; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, H.-J.; Kim, K.; Kim, N.-S.; Lee, D.-S., Determination of floral fragrances of Rosa hybrida using solid-phase trapping-solvent extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 902, 2000, 389-404.) NIST Spectra nist ri

1790 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C(4min) =>2C/min =>170C(25min)=>10C/min =>210C(10min); CAS no: 5673074; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

1797 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 30C(4min) =>2C/min =>170C(25min)=>10C/min =>210C(10min); CAS no: 5673074; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lee, K.-G.; Lee, S.-E.; Takeoka, G.R.; Kim, J.-H.; Park, B.-S., Antioxidant activity and characterization of volatile constituents of beechwood creosote, J. Sci. Food Agric., 85(9), 2005, 1580-1586.) NIST Spectra nist ri

1783 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 240 C; End time: 20 min; Start time: 8 min; CAS no: 5673074; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim, H.-J.; Kim, K.; Kim, N.-S.; Lee, D.-S., Determination of floral fragrances of Rosa hybrida using solid-phase trapping-solvent extraction and gas chromatography-mass spectrometry, J. Chromatogr. A, 902, 2000, 389-404.) NIST Spectra nist ri

Retention Index (Linear):

1264.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 5673074; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2008.) 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:	210.8±20.0 °C at 760 mmHg
Vapour Pressure:	0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization:	42.9±3.0 kJ/mol
Flash Point:	96.7±0.0 °C
Index of Refraction:	1.490
Molar Refractivity:	44.4±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	2.39
ACD/LogD (pH 5.5):	2.63
ACD/BCF (pH 5.5):	58.89
ACD/KOC (pH 5.5):	643.59
ACD/LogD (pH 7.4):	2.63
ACD/BCF (pH 7.4):	58.89
ACD/KOC (pH 7.4):	643.59
Polar Surface Area:	18 Å²
Polarizability:	17.6±0.5 10^-24cm³
Surface Tension:	29.5±3.0 dyne/cm
Molar Volume:	153.7±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) = 2.70
 Log Kow (Exper. database match) = 2.87
 Exper. Ref: Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 212.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 12.07 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.135 (Modified Grain method)
 MP (exp database): 39-41 deg C
 Subcooled liquid VP: 0.181 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 262.7
 log Kow used: 2.87 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 172.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.08E-005 atm-m3/mole
 Group Method: 3.79E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.029E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.87 (exp database)
 Log Kaw used: -3.070 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.940
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9936
 Biowin2 (Non-Linear Model) : 0.9973
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6718 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7139 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7168
 Biowin6 (MITI Non-Linear Model): 0.8152
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3749
 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): 24.1 Pa (0.181 mm Hg)
 Log Koa (Koawin est ): 5.940
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.24E-007 
 Octanol/air (Koa) model: 2.14E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.49E-006 
 Mackay model : 9.94E-006 
 Octanol/air (Koa) model: 1.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 201.7952 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.636 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.22E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 141.5
 Log Koc: 2.151 

 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 = 1.510 (BCF = 32.35)
 log Kow used: 2.87 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00379 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.449 hours
 Half-Life from Model Lake : 119.3 hours (4.969 days)

 Removal In Wastewater Treatment:
 Total removal: 61.16 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 3.02 percent
 Total to Air: 58.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.655 1.27 1000 
 Water 37.1 900 1000 
 Soil 61.6 1.8e+003 1000 
 Sediment 0.636 8.1e+003 0 
 Persistence Time: 221 hr

Click to predict properties on the Chemicalize site

1-Click Docking
1-Click Scaffold Hop

2,6-dimethoxytoluene C9H12O2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Predicted Melting Point:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards