N-Methylpyrrolidone C5H9NO structure – Flashcards

Flashcard maker : Jacoby Flores

C5H9NO structure
Molecular Formula C5H9NO
Average mass 99.131 Da
Density 1.0±0.1 g/cm3
Boiling Point 202.0±0.0 °C at 760 mmHg
Flash Point 86.1±0.0 °C
Molar Refractivity 26.9±0.3 cm3
Polarizability 10.6±0.5 10-24cm3
Surface Tension 33.8±3.0 dyne/cm
Molar Volume 96.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -24 °C Alfa Aesar
      -23 °C Oxford University Chemical Safety Data (No longer updated) More details
      -23 °C Jean-Claude Bradley Open Melting Point Dataset 15068
      -24 °C Jean-Claude Bradley Open Melting Point Dataset 132, 18801
      -24 °C Matrix Scientific
      -24 °C Alfa Aesar 43894, 43741, 39176, 38986, 44063, A12260
      -24 °C Matrix Scientific 073615
      -24 °C Oakwood 035918
      -24 °C Biosynth J-504921
    • Experimental Boiling Point:

      204 °C Alfa Aesar
      202 °C Oxford University Chemical Safety Data (No longer updated) More details
      204 °C Matrix Scientific
      204 °C Alfa Aesar 43894, 43741, 39176, 38986, 44063, A12260
      204 °C Matrix Scientific 073615
      81-82 °C / 10 mm (225.5178-226.8884 °C / 760 mmHg)
      Oakwood 035918
      202 °C Biosynth J-504921
    • Experimental Optical Rotation:

      1.4705 Matrix Scientific 073615
    • Experimental Flash Point:

      86 °C Alfa Aesar
      95 °C Oxford University Chemical Safety Data (No longer updated) More details
      86 °C Alfa Aesar
      86 °F (30 °C)
      Alfa Aesar 43894, 43741, 39176, 38986, 44063, A12260
      91 °C Oakwood 035918
    • Experimental Gravity:

      1.033 g/mL Alfa Aesar 43894, 43741, 39176, 38986, 44063, A12260
      1.033 g/mL Matrix Scientific 073615
      1.028 g/mL Oakwood 035918
      1.028 g/mL Fluorochem
      86.1 g/mL Biosynth J-504921
      1.028 g/l Fluorochem 035918
    • Experimental Refraction Index:

      1.47 Alfa Aesar A12260, 44063, 43894, 43741, 39176, 38986
      1.4705 Matrix Scientific 073615
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -24 °C J&K Scientific 955655, 494322, 945406
  • Miscellaneous
    • Appearance:

      colourless or light yellow liquid with an amine odour Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy
      [NC-30393]
    • Stability:

      Stable, but decomposes upon exposure to light. Combustible. Incompatible with strong oxidizingagents, strong acids, reducing agents, bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 3914 mg kg-1, ORL-MUS LD50 7725 mg kg-1, IPR-RAT LD50 2472 mg kg-1, IVN-RAT LD50 2266 mg kg-1, SKN-RBT LD50 8000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-30393]
      20/21/36/37/39 Novochemy
      [NC-30393]
      53-45 Alfa Aesar 38986, 39176, 43741, 43894, 44063, A12260
      61-36/37/38 Alfa Aesar 38986, 39176, 43741, 43894, 44063, A12260
      Danger Alfa Aesar 38986, 39176, 43741, 43894, 44063, A12260
      GHS07; GHS09 Novochemy
      [NC-30393]
      H304; H332; H403 Novochemy
      [NC-30393]
      H360D-H315-H319-H335 Alfa Aesar 38986, 39176, 43741, 43894, 44063, A12260
      IRRITANT Matrix Scientific 073615
      P261-P280-P281-P305+P351+P338-P405-P501a Alfa Aesar 38986, 39176, 43741, 43894, 44063, A12260
      P305+P351+P338; P376; P270 Novochemy
      [NC-30393]
      R22 Novochemy
      [NC-30393]
      Safety glasses, adequate ventilation. [Suitable protectivematerials for gloves: butyl rubber, polyethylene.] Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy
      [NC-30393]
      WARNING: Causes CNS effects, skin, eye, & lung irritation Alfa Aesar 38986, 39176, 43741, 43894, 44063, A12260
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar 39176
  • Gas Chromatography
    • Retention Index (Kovats):

      920 (estimated with error: 83) NIST Spectra mainlib_1024, replib_154598, replib_65195, replib_288409
      1646 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 872504; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Nishimura, O.; Yamaguchi, K.; Mihara, S.; Shibamoto, T., Volatile Constituents of Guava Fruits (Psidium guajava L.) and Canned Puree, J. Agric. Food Chem., 37(1), 1989, 139-142.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1012 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 872504; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      1004.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 872504; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1002 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 872504; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Savelieva, E.; Zenkevich I., Analisi GC/MS di agenti chimici nervini, Laboratorio 2000, 17(6/7), 2003, 24-26.) NIST Spectra nist ri
      1034 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 872504; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel’eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 872504; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Savelieva, E.; Zenkevich I., Analisi GC/MS di agenti chimici nervini, Laboratorio 2000, 17(6/7), 2003, 24-26.) NIST Spectra nist ri
      1009 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 872504; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air – Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      1045.5 (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: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 872504; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1045 (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: 872504; 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
      1043 (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: 872504; 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
      1083 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 40 K/min; Start T: 20 C; End T: 290 C; End time: 0.5 min; Start time: 3.5 min; CAS no: 872504; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Sies A.; Hirsch R.; Loscher R.; Tablack P.; Guth H., Direct thermal desorption and Fast-GC-TOF-MS for a rapid quality control of hazelnuts, 2002.) NIST Spectra nist ri
      1042 (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: 3 K/min; Start T: 40 C; End T: 240 C; CAS no: 872504; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Berdague, J.-L.; Denoyer, C.; Le Quere, J.-L.; Semon, E., Volatile components of dry-cured ham, J. Agric. Food Chem., 39(7), 1991, 1257-1261.) NIST Spectra nist ri
      1696.3 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 872504; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J;W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1689.7 (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: 872504; 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
      1678 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =;4C/min =;220C (10min) =;1C/min =;240C; CAS no: 872504; Active phase: HP Innowax FSP; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tasdemir, D.; Demirci, B.; Demirci, F.; Donmez, A.A.; Baser, K.H.C.; Ruedi, P., Analysis of the Volatile Components of Five Turkish Rhododendron Species by Headspace Solid-Phase Microextraction and GC-MS (HS-SPME-GC-MS), Z. Naturforsch., 58c, 2003, 797-803.) NIST Spectra nist ri
      1679 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 240 C; End time: 25 min; Start time: 10 min; CAS no: 872504; Active phase: Innowax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Petersen, M.A.; Poll, L.; Larsen, L.M., Comparison of volatiles in raw and boiled potatoes using a mild extraction technique combined with GC odour profiling and GC-MS, Food Chem., 61(4), 1998, 461-466.) NIST Spectra nist ri
      1652 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.30 mm; Column length: 39 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; CAS no: 872504; Active phase: Carbowax 20M; Carrier gas: H2; Data type: Normal alkane RI; Authors: Liardon, R.; Ledermann, S., volatile components of fermented soya hydrolysate. II. Composition of basic fraction, Z. Lebensm. Unters. Forsch., 170(3), 1980, 208-213.) NIST Spectra nist ri
    • Retention Index (Linear):

      1678 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 872504; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Pozo-Bayon M.A.; Ruiz-Rodriguez A.; Pernin K.; Cayot N., Influence of eggs on the aroma composition of a sponge cake and on the aroma release in model studies on flavored sponge cakes, J. Agric. Food Chem., 55, 2007, 1418-1426.) NIST Spectra nist ri
      1660 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 872504; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cros S.; Lignot B.; Bourseau P.; Jaouen P., Reverse osmosis for the production of aromatic concentrates from mussel cooking juices: a technical assessment, Desalination, 180, 2005, 263-269., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; Start time: 5 min; CAS no: 872504; Active phase: Stabilwax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cros, S.; Lignot, B.; Bourseau, P.; Jaouen, P.; Prost, C., Desalination of mussel cooking juices by electrodialysis: effect on the aroma profile, J. Food Eng., 69, 2005, 425-436.) NIST Spectra nist ri
      1665 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 872504; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Aubert, C.; Gunata; Ambid, C.; Baumes, R., Changes in physicochemical characteristics and volatile constituents of yellow- and white-fleshed nectarines during maturation and artificial ripening, J. Agric. Food Chem., 51, 2003, 3083-3091.) 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: 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: 86.1±0.0 °C
Index of Refraction: 1.470
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.40
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.47
ACD/LogD (pH 7.4): -0.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.47
Polar Surface Area: 20 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 96.3±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) = -0.11
Log Kow (Exper. database match) = -0.38
Exper. Ref: Sasaki,H et al. (1988)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 201.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.326 (Mean VP of Antoine & Grain methods)
MP (exp database): -24 deg C
BP (exp database): 202 deg C
VP (exp database): 3.45E-01 mm Hg at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.483e+005
log Kow used: -0.38 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5016e+005 mg/L
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: RIDDICK,JA ET AL. (1986)

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

Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.16E-008 atm-m3/mole
Group Method: Incomplete
Exper Database: 4.46E-08 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.713E-007 atm-m3/mole

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.38 (exp database)
Log Kaw used: -5.739 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.359
Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9105
Biowin2 (Non-Linear Model) : 0.9865
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9259 (weeks )
Biowin4 (Primary Survey Model) : 3.9101 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6034
Biowin6 (MITI Non-Linear Model): 0.7822
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1714
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): 46 Pa (0.345 mm Hg)
Log Koa (Koawin est ): 5.359
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.52E-008
Octanol/air (Koa) model: 5.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.36E-006
Mackay model : 5.22E-006
Octanol/air (Koa) model: 4.49E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.9910 E-12 cm3/molecule-sec
Half-Life = 0.486 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.837 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.79E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 20.94
Log Koc: 1.321

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 = 0.500 (BCF = 3.162)
log Kow used: -0.38 (expkow database)

Volatilization from Water:
Henry LC: 4.46E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.307E+004 hours (544.6 days)
Half-Life from Model Lake : 1.427E+005 hours (5945 days)

Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)

Level III Fugacity Model:
Mass Amount Half-Life Emissions

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