Home Page Flashcards Mesitaldehyde C10H12O structure - Flashcards

Mesitaldehyde C10H12O structure – Flashcards

Flashcard maker : Steven Ramirez

Contents

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

Molecular Formula	C₁₀H₁₂O
Average mass	148.202 Da
Density	1.0±0.1 g/cm³
Boiling Point	241.5±9.0 °C at 760 mmHg
Flash Point	105.6±0.0 °C
Molar Refractivity	47.5±0.3 cm³
Polarizability	18.8±0.5 10^-24cm³
Surface Tension	35.2±3.0 dyne/cm
Molar Volume	149.9±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  14 °C Alfa Aesar
  
  14 °C Jean-Claude Bradley Open Melting Point Dataset 26937, 7441
  
  14 °C Alfa Aesar A10104
  
  10-12 °C LabNetwork LN00213809
  
  14 °C FooDB FDB008714
- Experimental Boiling Point:
  
  237 °C Alfa Aesar
  
  237 °C Alfa Aesar A10104
  
  237 °C LabNetwork LN00213809
  
  11 °C / 113 mmHg (63.9817 °C / 760 mmHg)
  FooDB FDB008714
- Experimental Flash Point:
  
  11 °C TCI T1368
  
  106 °C Alfa Aesar
  
  106 °F (41.1111 °C)
  Alfa Aesar A10104
  
  104 °C LabNetwork LN00213809
- Experimental Gravity:
  
  20 g/mL Merck Millipore 3117
  
  20 g/l Merck Millipore 3117, 822175
  
  1.005 g/mL Alfa Aesar A10104
  
  1.554 g/mL Fluorochem
  
  1.554 g/l Fluorochem 209028
- Experimental Refraction Index:
  
  1.553 Alfa Aesar A10104

Miscellaneous

Appearance:

Not Available Novochemy
[NC-21614]

Safety:

20/21/22 Novochemy
[NC-21614]

20/21/36/37/39 Novochemy
[NC-21614]

26-37 Alfa Aesar A10104

36/37/38 Alfa Aesar A10104

GHS07 Biosynth W-106040

GHS07; GHS09 Novochemy
[NC-21614]

H304; H332; H403 Novochemy
[NC-21614]

H315; H319; H335 Biosynth W-106040

H315-H319-H335 Alfa Aesar A10104

P261; P305+P351+P338 Biosynth W-106040

P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10104

P309+P311; P211; P242 Novochemy
[NC-21614]

R22 Novochemy
[NC-21614]

Warning Alfa Aesar A10104

Warning Biosynth W-106040

Warning Novochemy
[NC-21614]

WARNING: Irritates lungs, eyes, skin Alfa Aesar A10104

Gas Chromatography

Retention Index (Kovats):

1322 (estimated with error: 45) NIST Spectra mainlib_236049, replib_132091, replib_151641

Retention Index (Normal Alkane):

1279 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 265 C; End time: 30 min; Start time: 1 min; CAS no: 487683; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Khalighi-Sigaroodi, F.; Hadijiakhoondi, A.; Shahverdi, A.R.; Mozaffarian, V.-A.; Shafiee, A., Chemical composition and antimicrobial activity of the essential oil of Ferulago Bernardii Tomk. and M.Pimen., DARU, 13(3), 2005, 100-104.) NIST Spectra nist ri

1329 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 95 C; End T: 240 C; CAS no: 487683; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Velasco-Negueruela, A.; Perez-Alonso, M.J.; Maqueda, J.; Sanz, J., Volatile oil constituents from different parts of Cachrys trifida L., J. Essent. Oil Res., 16, 2004, 347-349.) NIST Spectra nist ri

1236 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 487683; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 487683; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

1267.4 (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: 487683; 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

1286 (Program type: Ramp; Column cl… (show more) ass: 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: 300 C; End time: 3 min; Start time: 2 min; CAS no: 487683; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 74(4), 1997, 461-467.) NIST Spectra nist ri

1929 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 220 C; CAS no: 487683; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.; Velasco-Negueruela, A.; Vadare, J.; Villa, A.M.; Sanz, J.; Brophy, J.J., Analysis of the essential oil composition from the different parts of Eryngium glaciale Boiss. from Spain, J. Chromatogr. A, 1094, 2005, 179-182., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 220 C; CAS no: 487683; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Brophy, J.J.; Perez-Alonso, M.J.; Usano, J.; Soria, S.C., Essential oil composition of the different parts of Eryngium corniculatum Lam. (Apiaceae) from Spain, J. Chromatogr. A, 1175, 2007, 289-293.) NIST Spectra nist ri

Retention Index (Linear):

1335 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(0.2min)=>3C/min => 186C =>10K/min => 240C(5min); CAS no: 487683; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Eyres, G.; Dufour, J.-P.; Hallifax, G.; Sotheeswaran, S.; Marriott, P.J., Identification of character-impact odorants in coriander and wild coriander leaves using gas chromatography-olfactometry (GCO) and comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (GC*GC-TOFMS), J. Sep. Sci., 28, 2005, 1061-1074.) 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:	241.5±9.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	47.8±3.0 kJ/mol
Flash Point:	105.6±0.0 °C
Index of Refraction:	1.546
Molar Refractivity:	47.5±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	3.02
ACD/LogD (pH 5.5):	3.27
ACD/BCF (pH 5.5):	179.66
ACD/KOC (pH 5.5):	1430.01
ACD/LogD (pH 7.4):	3.27
ACD/BCF (pH 7.4):	179.66
ACD/KOC (pH 7.4):	1430.01
Polar Surface Area:	17 Å²
Polarizability:	18.8±0.5 10^-24cm³
Surface Tension:	35.2±3.0 dyne/cm
Molar Volume:	149.9±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) = 3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 239.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): 30.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0501 (Mean VP of Antoine & Grain methods)
 MP (exp database): 14 deg C
 BP (exp database): 238.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 106
 log Kow used: 3.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 190.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.81E-005 atm-m3/mole
 Group Method: 3.46E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.217E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.35 (KowWin est)
 Log Kaw used: -3.131 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.481
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1256
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6694 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6250 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8234
 Biowin6 (MITI Non-Linear Model): 0.8959
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3475
 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): 6.39 Pa (0.0479 mm Hg)
 Log Koa (Koawin est ): 6.481
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.7E-007 
 Octanol/air (Koa) model: 7.43E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.7E-005 
 Mackay model : 3.76E-005 
 Octanol/air (Koa) model: 5.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.7100 E-12 cm3/molecule-sec
 Half-Life = 0.373 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.471 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.73E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 144.6
 Log Koc: 2.160 

 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 = 1.881 (BCF = 76.05)
 log Kow used: 3.35 (estimated)

 Volatilization from Water:
 Henry LC: 3.46E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 21.84 hours
 Half-Life from Model Lake : 340.4 hours (14.18 days)

 Removal In Wastewater Treatment:
 Total removal: 11.64 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 9.79 percent
 Total to Air: 1.69 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.444 8.94 1000 
 Water 16.5 900 1000 
 Soil 82.2 1.8e+003 1000 
 Sediment 0.839 8.1e+003 0 
 Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site

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Mesitaldehyde C10H12O structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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