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dimethylmaleic anhydride C6H6O3 structure – Flashcards

Flashcard maker : Cara Robinson

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	C₆H₆O₃
Average mass	126.110 Da
Density	1.2±0.1 g/cm³
Boiling Point	223.0±0.0 °C at 760 mmHg
Flash Point	95.6±15.9 °C
Molar Refractivity	29.3±0.3 cm³
Polarizability	11.6±0.5 10^-24cm³
Surface Tension	36.9±3.0 dyne/cm
Molar Volume	102.0±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

95 °C TCI D3473

92-95 °C Merck Millipore 4248, 841502

96 °C Jean-Claude Bradley Open Melting Point Dataset 18873

222-223 °C Matrix Scientific

93-96 °C Alfa Aesar L12919

222-223 °C Matrix Scientific 075493

93-96 °C SynQuest 65925, 2H26-1-X9

93-96 °C Oakwood
[078937]

93-96 °C LabNetwork LN00173157

Experimental Boiling Point:

222-223 °C Alfa Aesar L12919

222-223 °C SynQuest 65925, 2H26-1-X9

223 °C Oakwood
[078937]

223 °C LabNetwork LN00173157
Experimental Flash Point:

222-223 °C LabNetwork LN00173157

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  91-96 °C J&K Scientific 202665
  
  95 °C TCI
  
  95 °C TCI D3473

Miscellaneous

Appearance:

White Powder Novochemy
[NC-15271]

Safety:

20/21/36/37/39 Novochemy
[NC-15271]

26-37 Alfa Aesar L12919

36/37/38 Alfa Aesar L12919

36/37/38 Novochemy
[NC-15271]

GHS07; GHS09 Novochemy
[NC-15271]

H315-H319-H335 Alfa Aesar L12919

H332; H403 Novochemy
[NC-15271]

Harmful/Irritant/Moisture Sensitive/Store under Argon SynQuest 2H26-1-X9

IRRITANT Alfa Aesar L12919

IRRITANT Matrix Scientific 075493

Irritant/Moisture Sensitive/Store under Argon SynQuest 2H26-1-X9, 65925

P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L12919

P332+P313; P305+P351+P338 Novochemy
[NC-15271]

R52/53 Novochemy
[NC-15271]

Warning Alfa Aesar L12919

Warning Novochemy
[NC-15271]

Xn Abblis Chemicals AB1006289

Gas Chromatography

Retention Index (Kovats):

1158 (estimated with error: 89) NIST Spectra mainlib_61076

996 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 80 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 80 C; End T: 200 C; CAS no: 766392; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Shibamoto, T.; Kamiya, Y.; Mihara, S., Isolation and identification of volatile compounds in cooked meat: sukiyaki, J. Agric. Food Chem., 29, 1981, 57-63.) NIST Spectra nist ri

1680 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 766392; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Shibamoto, T.; Kamiya, Y.; Mihara, S., Isolation and identification of volatile compounds in cooked meat: sukiyaki, J. Agric. Food Chem., 29, 1981, 57-63.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1038.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 766392; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri

1723.9 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 220 C; End time: 50 min; Start time: 3 min; CAS no: 766392; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri

1688 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 60C => 2C/min =>150C =>4C/min => 220C; CAS no: 766392; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Teai, T.; Claude-Lafontaine, A.; Schippa, C.; Cozzolino, F., Volatile compounds in fresh pulp of pineapple (Ananas comosus [L.] Merr.) from French Polynesia, J. Essent. Oil Res., 13(5), 2001, 314-318.) NIST Spectra nist ri

1685 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 766392; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A.; Kator, K., Volatile constituents of Rooibos tea (Aspalathus linearis) as affected by extraction process, J. Agric. Food Chem., 41(4), 1993, 633-636., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 766392; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Kawakami, M.; Ganguly, S.N.; Banerjee, J.; Kobayashi, A., Aroma composition of oolong tea and black tea by brewed extraction method and characterizing compounds of Darjeeling tea aroma, J. Agric. Food Chem., 43, 1995, 200-207.) NIST Spectra nist ri

Retention Index (Linear):

1714 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 200 C; End time: 40 min; Start time: 5 min; CAS no: 766392; Active phase: Carbowax 20M; Carrier gas: He; Data type: Linear RI; Authors: Chen, C.-C.; Kuo, M.-C.; Liu, S.-E.; Wu, C.-M., Volatile components of salted and pickled prunes (Prunus mume Sieb. et Zucc.), J. Agric. Food Chem., 34(1), 1986, 140-144.) NIST Spectra nist ri

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

Density:	1.2±0.1 g/cm³
Boiling Point:	223.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization:	45.9±3.0 kJ/mol
Flash Point:	95.6±15.9 °C
Index of Refraction:	1.487
Molar Refractivity:	29.3±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	0.82
ACD/LogD (pH 5.5):	0.68
ACD/BCF (pH 5.5):	1.92
ACD/KOC (pH 5.5):	55.56
ACD/LogD (pH 7.4):	0.68
ACD/BCF (pH 7.4):	1.92
ACD/KOC (pH 7.4):	55.56
Polar Surface Area:	43 Å²
Polarizability:	11.6±0.5 10^-24cm³
Surface Tension:	36.9±3.0 dyne/cm
Molar Volume:	102.0±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) = 2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 194.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): -16.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0215 (Modified Grain method)
 MP (exp database): 96 deg C
 BP (exp database): 223 deg C
 Subcooled liquid VP: 0.105 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): 458.7
 log Kow used: 2.71 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.3481e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.65E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.778E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.71 (KowWin est)
 Log Kaw used: -3.404 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.114
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6875
 Biowin2 (Non-Linear Model) : 0.7717
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9205 (weeks )
 Biowin4 (Primary Survey Model) : 3.6658 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3378
 Biowin6 (MITI Non-Linear Model): 0.2542
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6769
 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): 14 Pa (0.105 mm Hg)
 Log Koa (Koawin est ): 6.114
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.14E-007 
 Octanol/air (Koa) model: 3.19E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.74E-006 
 Mackay model : 1.71E-005 
 Octanol/air (Koa) model: 2.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.7470 E-12 cm3/molecule-sec
 Half-Life = 0.778 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.337 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.614
 Log Koc: 0.417 

 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 = 1.389 (BCF = 24.5)
 log Kow used: 2.71 (estimated)

 Volatilization from Water:
 Henry LC: 9.65E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 69.28 hours (2.887 days)
 Half-Life from Model Lake : 849.9 hours (35.41 days)

 Removal In Wastewater Treatment:
 Total removal: 4.37 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.74 percent
 Total to Air: 0.53 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.337 3.1 1000 
 Water 26.1 360 1000 
 Soil 73.3 720 1000 
 Sediment 0.258 3.24e+003 0 
 Persistence Time: 444 hr

Click to predict properties on the Chemicalize site

dimethylmaleic anhydride C6H6O3 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):

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