m-Anisaldehyde C8H8O2 structure – Flashcards

Flashcard maker : Adrien Vincent

C8H8O2 structure
Molecular Formula C8H8O2
Average mass 136.148 Da
Density 1.1±0.1 g/cm3
Boiling Point 230.8±13.0 °C at 760 mmHg
Flash Point 100.2±13.4 °C
Molar Refractivity 39.7±0.3 cm3
Polarizability 15.7±0.5 10-24cm3
Surface Tension 37.2±3.0 dyne/cm
Molar Volume 125.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      231-233 °C Alfa Aesar
      101-103 ° / 10 mm (252.9137-255.6515 °C / 760 mmHg)
      Matrix Scientific
      231-233 °C Alfa Aesar A13962
      101-103 °C / 10 mm (252.9137-255.6515 °C / 760 mmHg)
      Matrix Scientific 015675
      140-143 °C / 50 mmHg (245.5461-249.2417 °C / 760 mmHg)
      SynQuest 66390, 2615-1-W1
      230 °C Oakwood 208834
      230 °C LabNetwork LN00227106
      30 °C / 125 mmHg (83.2376 °C / 760 mmHg)
      FooDB FDB007192
    • Experimental Optical Rotation:

      1.553 Matrix Scientific 015675
    • Experimental Flash Point:

      121 °C Alfa Aesar
      121 °C Alfa Aesar
      121 °F (49.4444 °C)
      Alfa Aesar A13962
      121 °C SynQuest 66390, 2615-1-W1
      121 °C Oakwood 208834
      121 °C LabNetwork LN00227106
    • Experimental Gravity:

      20 g/mL Merck Millipore 1609
      20 g/l Merck Millipore 1609, 805796
      1.118 g/mL Alfa Aesar A13962
      1.118 g/mL Matrix Scientific 015675
      1.117 g/mL SynQuest 2615-1-W1
      1.117 g/mL Oakwood 208834
    • Experimental Refraction Index:

      1.553 Alfa Aesar A13962
      1.553 Matrix Scientific 015675
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-30631]
    • Safety:

      20/21/22 Novochemy
      [NC-30631]
      20/21/36/37/39 Novochemy
      [NC-30631]
      26-37 Alfa Aesar A13962
      36/38 Alfa Aesar A13962
      GHS07; GHS09 Novochemy
      [NC-30631]
      H315-H319 Alfa Aesar A13962
      H332; H403 Novochemy
      [NC-30631]
      IRRITANT, AIR SENSITIVE Matrix Scientific 015675
      Irritant/Store under Argon/Air Sensitive SynQuest 2615-1-W1, 66390
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-30631]
      P280g-P305+P351+P338 Alfa Aesar A13962
      R52/53 Novochemy
      [NC-30631]
      Warning Alfa Aesar A13962
      Warning Novochemy
      [NC-30631]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13962
  • Gas Chromatography
    • Retention Index (Kovats):

      1171 (estimated with error: 89) NIST Spectra mainlib_228630, replib_34362, replib_109353
      1178.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 591311; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1187.8 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 591311; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1194 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 591311; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Khan, I.A.; Kobaisy, M.; Schrader, K.K.; Dayan, F.E.; Osbrink, W., Composition of the essential oil of Lepidium meyenii (Walp.), Phytochemistry, 61, 2002, 149-155.) NIST Spectra nist ri
      1198.5 (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: 2 K/min; Start T: 40 C; End T: 240 C; CAS no: 591311; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Moldoveanu, S.C., Pyrolysis GC/MS, present and future (recent past and present needs), J. Microcolumn Sep., 13(3), 2001, 102-125.) NIST Spectra nist ri
      1235.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C ^ 8 K/min -> 115 0C (2 min) ^ 5K/min -> 280 0C (20 min); CAS no: 591311; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Loloiu, T.; Radulescu, V., Capillary GC-MS investigation of chemical composition of Hypericum perforatum, 2000.) NIST Spectra nist ri
    • Retention Index (Linear):

      1176 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 70C(1min) =>3C/min =>80C(1min) =>5C/min =>150C => 10C/min =>280C (4min); CAS no: 591311; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Varlet V.; Knockaert C.; Prost C.; Serot T., Comparison of odor-active volatile compounds of fresh and smoked salmon, J. Agric. Food Chem., 54, 2006, 3391-3401.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 230.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.7±3.0 kJ/mol
Flash Point: 100.2±13.4 °C
Index of Refraction: 1.547
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.51
ACD/KOC (pH 5.5): 200.04
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.51
ACD/KOC (pH 7.4): 200.04
Polar Surface Area: 26 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 125.1±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) = 1.79
 Log Kow (Exper. database match) = 1.71
 Exper. Ref: Bazaco,JF & Coca,CM (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 221.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 12.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0742 (Mean VP of Antoine & Grain methods)
 BP (exp database): 231 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3010
 log Kow used: 1.71 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3096.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.94E-007 atm-m3/mole
 Group Method: 2.28E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.416E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.71 (exp database)
 Log Kaw used: -4.489 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.199
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0993
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8625 (weeks )
 Biowin4 (Primary Survey Model) : 3.9251 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9470
 Biowin6 (MITI Non-Linear Model): 0.9594
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6754
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 9.35 Pa (0.0701 mm Hg)
 Log Koa (Koawin est ): 6.199
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.21E-007 
 Octanol/air (Koa) model: 3.88E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.16E-005 
 Mackay model : 2.57E-005 
 Octanol/air (Koa) model: 3.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.6150 E-12 cm3/molecule-sec
 Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.485 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.86E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.26
 Log Koc: 1.367 

 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 = 0.617 (BCF = 4.137)
 log Kow used: 1.71 (expkow database)

 Volatilization from Water:
 Henry LC: 2.28E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 31.15 hours (1.298 days)
 Half-Life from Model Lake : 437.7 hours (18.24 days)

 Removal In Wastewater Treatment:
 Total removal: 3.27 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.94 percent
 Total to Air: 1.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.25 8.97 1000 
 Water 35.5 360 1000 
 Soil 63.1 720 1000 
 Sediment 0.0964 3.24e+003 0 
 Persistence Time: 365 hr




 

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