Home Page Flashcards Maleic anhydride C4H2O3 structure - Flashcards

Maleic anhydride C4H2O3 structure – Flashcards

Flashcard maker : Rae Jordan

Molecular Formula	C₄H₂O₃
Average mass	98.057 Da
Density	1.5±0.1 g/cm³
Boiling Point	202.0±0.0 °C at 760 mmHg
Flash Point	103.3±0.0 °C
Molar Refractivity	19.9±0.3 cm³
Polarizability	7.9±0.5 10^-24cm³
Surface Tension	53.7±3.0 dyne/cm
Molar Volume	66.0±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

54 °C TCI M0005

52-56 °C Alfa Aesar

53 °C Oxford University Chemical Safety Data (No longer updated) More details

51-54 °C Merck Millipore 1877, 4798, 845122, 800408

53 °C Jean-Claude Bradley Open Melting Point Dataset 15815

52.8 °C Jean-Claude Bradley Open Melting Point Dataset 20507

54 °C Jean-Claude Bradley Open Melting Point Dataset 7428

52-56 °C Alfa Aesar A12178

52-56 °C SynQuest 2326-1-01

52-54 °C Oakwood 241019

52-54 °C LabNetwork LN00193030

Experimental Boiling Point:

202 °C Alfa Aesar

396 F (202.2222 °C)
NIOSH ON3675000

201 °C Oxford University Chemical Safety Data (No longer updated) More details

202 °C Alfa Aesar A12178

202 °C SynQuest 2326-1-01

200 °C Oakwood 241019

200 °C LabNetwork LN00193030

Experimental Ionization Potent:

9.9 Ev NIOSH ON3675000
Experimental Vapor Pressure:

0.2 mmHg NIOSH ON3675000

Experimental Flash Point:

103 °C Alfa Aesar

218 F (103.3333 °C)
NIOSH ON3675000

102 °C Oxford University Chemical Safety Data (No longer updated) More details

103 °C Alfa Aesar

103 °F (39.4444 °C)
Alfa Aesar A12178

103 °C SynQuest 2326-1-01

110 °C LabNetwork LN00193030

Experimental Solubility:

Reacts NIOSH ON3675000

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  54 °C TCI
  
  54 °C TCI M0005

Miscellaneous

Appearance:

Colorless needles, white lumps, or pellets with an irritating, choking odor. NIOSH ON3675000

colourless or white solid with an acrid odour Oxford University Chemical Safety Data (No longer updated) More details

Stability:

Stable. Combustible. Incompatible with water, strong oxidizing agents,alkali metals, strong bases, amines, most common metals, polymerizationcatalysts and accelerators. Oxford University Chemical Safety Data (No longer updated) More details

Toxicity:

ORL-RAT LD50 481 mg kg-1, ORL-MUS LD50 465 mg kg-1, SKN-RBT LD50 2620 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

2-22-26-36/37/39-45 Alfa Aesar A12178

22-26-36/37/39-45 Alfa Aesar A12178

22-34-42/43 Alfa Aesar A12178

8 Alfa Aesar A12178

C Abblis Chemicals AB1002472

Corrosive/Harmful/Irritant/Moisture Sensitive SynQuest 2326-1-01

Danger Alfa Aesar A12178

DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A12178

H334-H314-H302-H317 Alfa Aesar A12178

IRRITANT Matrix Scientific 099066

P260-P285-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A12178

Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details

First-Aid:

Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH ON3675000
Exposure Routes:

inhalation, ingestion, skin and/or eye contact NIOSH ON3675000
Symptoms:

Irritation nose, upper respiratory system; conjunctivitis; photophobia (abnormal visual intolerance to light), double vision; bronchial asthma; dermatitis NIOSH ON3675000
Target Organs:

Eyes, skin, respiratory system NIOSH ON3675000
Incompatibility:

Strong oxidizers, water, alkalis, metals, caustics & amines above 150F [Note: Reacts slowly with water (hydrolyzes) to form maleic acid.] NIOSH ON3675000
Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash NIOSH ON3675000
Exposure Limits:

NIOSH REL : TWA 1 mg/m 3 (0.25 ppm) OSHA PEL : TWA 1 mg/m 3 (0.25 ppm) NIOSH ON3675000

Gas Chromatography

Retention Index (Kovats):

979 (estimated with error: 89) NIST Spectra mainlib_227705, replib_151942, replib_290694

Retention Index (Normal Alkane):

791 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C (5 min) ^ 3 0C/min -> 120 0C ^ 5 0C/min -> 250 0C (3 min) ^ 15 0C/min -> 300 0C (20 min); CAS no: 108316; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 24, 2009, 123-132.) NIST Spectra nist ri

807 (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: 108316; 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

790 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C => 2C/min =>130C =>4C/min => 250C; CAS no: 108316; Active phase: HP-1; Carrier gas: N2; Phase thickness: 0.52 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

830 (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: 4 K/min; Start T: 40 C; End T: 270 C; End time: 5 min; Start time: 4 min; CAS no: 108316; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: van Loon, W.A.M.; Linssen, J.P.H.; Legger, A.; Posthumus, M.A.; Voragen, A.G.J., Identification and olfactometry of French fries flavour extracted at mouth conditions, Food Chem., 90, 2005, 417-425.) NIST Spectra nist ri

1420.1 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 40 C; End T: 180 C; End time: 15 min; Start time: 5 min; CAS no: 108316; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Ramos, E.; Valero, E.; Ibanez, E.; Reglero, G.; Tabera, J., Obtention of a brewed coffee aroma extract by an optimized supercritical CO2-based process, J. Agric. Food Chem., 46, 1998, 4011-4016.) NIST Spectra nist ri

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

Density:	1.5±0.1 g/cm³
Boiling Point:	202.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization:	43.8±3.0 kJ/mol
Flash Point:	103.3±0.0 °C
Index of Refraction:	1.515
Molar Refractivity:	19.9±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	-0.37
ACD/LogD (pH 5.5):	-0.20
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	18.64
ACD/LogD (pH 7.4):	-0.20
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	18.64
Polar Surface Area:	43 Å²
Polarizability:	7.9±0.5 10^-24cm³
Surface Tension:	53.7±3.0 dyne/cm
Molar Volume:	66.0±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) = 1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 156.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): -51.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.166 (Modified Grain method)
 MP (exp database): 52.8 deg C
 BP (exp database): 202 deg C
 VP (exp database): 2.50E-01 mm Hg at 25 deg C
 Subcooled liquid VP: 0.471 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4912
 log Kow used: 1.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.6025e+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 : 3.93E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.360E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.62 (KowWin est)
 Log Kaw used: -3.794 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.414
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7009
 Biowin2 (Non-Linear Model) : 0.8343
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9825 (weeks )
 Biowin4 (Primary Survey Model) : 3.7063 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4328
 Biowin6 (MITI Non-Linear Model): 0.4383
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6890
 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): 62.8 Pa (0.471 mm Hg)
 Log Koa (Koawin est ): 5.414
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.78E-008 
 Octanol/air (Koa) model: 6.37E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.73E-006 
 Mackay model : 3.82E-006 
 Octanol/air (Koa) model: 5.09E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.2560 E-12 cm3/molecule-sec
 Half-Life = 4.741 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 56.894 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
 Half-Life = 6.549 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.77E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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 = 0.546 (BCF = 3.519)
 log Kow used: 1.62 (estimated)

 Volatilization from Water:
 Henry LC: 3.93E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 148.5 hours (6.189 days)
 Half-Life from Model Lake : 1703 hours (70.98 days)

 Removal In Wastewater Treatment:
 Total removal: 2.23 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.92 percent
 Total to Air: 0.22 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.53 83.3 1000 
 Water 35.4 360 1000 
 Soil 60 720 1000 
 Sediment 0.0903 3.24e+003 0 
 Persistence Time: 409 hr

Click to predict properties on the Chemicalize site

1-Click Docking
1-Click Scaffold Hop

Maleic anhydride C4H2O3 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Ionization Potent:

Experimental Vapor Pressure:

Experimental Flash Point:

Experimental Solubility:

Predicted Melting Point:

Appearance:

Stability:

Toxicity:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards