Home Page Flashcards 2-Nitropropane C3H7NO2 structure - Flashcards

2-Nitropropane C3H7NO2 structure – Flashcards

Flashcard maker : Owen Clarke

Molecular Formula	C₃H₇NO₂
Average mass	89.093 Da
Density	1.0±0.1 g/cm³
Boiling Point	121.2±8.0 °C at 760 mmHg
Flash Point	37.2±0.0 °C
Molar Refractivity	21.9±0.3 cm³
Polarizability	8.7±0.5 10^-24cm³
Surface Tension	26.8±3.0 dyne/cm
Molar Volume	91.2±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

-93 °C Oxford University Chemical Safety Data (No longer updated) More details

-93 °C Jean-Claude Bradley Open Melting Point Dataset 13250, 15319

-91.3 °C Jean-Claude Bradley Open Melting Point Dataset 22453

-93 °C (Literature) LabNetwork LN00196874

Experimental Boiling Point:

249 F (120.5556 °C)
NIOSH TZ5250000

120 °C Oxford University Chemical Safety Data (No longer updated) More details

120 °C (Literature) LabNetwork LN00196874
Experimental Ionization Potent:

10.71 Ev NIOSH TZ5250000
Experimental Vapor Pressure:

13 mmHg NIOSH TZ5250000
Experimental LogP:

0.683 Vitas-M STL146596
Experimental Flash Point:

75 F (23.8889 °C)
NIOSH TZ5250000

26 °C Oxford University Chemical Safety Data (No longer updated) More details

24 °C LabNetwork LN00196874
Experimental Freezing Point:

-135 F (-92.7778 °C)
NIOSH TZ5250000
Experimental Solubility:

2% NIOSH TZ5250000

Miscellaneous
- Appearance:
  
  Colorless liquid with a pleasant, fruity odor. NIOSH TZ5250000
  
  liquid Oxford University Chemical Safety Data (No longer updated) More details
- Stability:
  
  Stable. Incompatible with strong oxidizing agents, strong bases, copper. Oxford University Chemical Safety Data (No longer updated) More details
- Toxicity:
  
  ORL-RAT LD50 720 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
- Safety:
  
  Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
- First-Aid:
  
  Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TZ5250000
- Exposure Routes:
  
  inhalation, ingestion, skin and/or eye contact NIOSH TZ5250000
- Symptoms:
  
  Irritation eyes, skin, nose, respiratory system; headache, anorexia, nausea, vomiting, diarrhea; kidney, liver damage; [potential occupational carcinogen] NIOSH TZ5250000
- Target Organs:
  
  Eyes, skin, respiratory system, central nervous system, kidneys, liver Cancer Site [in animals: liver tumors] NIOSH TZ5250000
- Incompatibility:
  
  Amines; strong acids, alkalis & oxidizers; metal oxides; combustible materials NIOSH TZ5250000
- Personal Protection:
  
  Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation NIOSH TZ5250000
- Exposure Limits:
  
  NIOSH REL : Ca See Appendix A OSHA PEL ?: TWA 25 ppm (90 mg/m 3 ) NIOSH TZ5250000

Gas Chromatography

Retention Index (Kovats):

637 (estimated with error: 83) NIST Spectra mainlib_134131, replib_708, replib_228520

631 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.75 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 79469; Active phase: SPB-1; Carrier gas: N2; Data type: Kovats RI; Authors: Castello, G.; Vezzani, S.; Gerbino, T., Gas chromatographic separation and automatic identification of complex mixtures of organic solvents in indrustrial wates, J. Chromatogr., 585, 1991, 273-280.) NIST Spectra nist ri

676 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 79469; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri

683 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 90 C; CAS no: 79469; Active phase: SF-96; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Chromatographic retention indices of C1-C4 nitroparaffins, Zh. Anal. Khim., 34(6), 1979, 902-905, In original 1170-1174.) NIST Spectra nist ri

686 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 79469; Active phase: SF-96; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Chromatographic retention indices of C1-C4 nitroparaffins, Zh. Anal. Khim., 34(6), 1979, 902-905, In original 1170-1174., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 110 C; CAS no: 79469; Active phase: SF-96; Carrier gas: N2; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Chromatographic retention indices of C1-C4 nitroparaffins, Zh. Anal. Khim., 34(6), 1979, 902-905, In original 1170-1174.) NIST Spectra nist ri

1129 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.75 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 79469; Active phase: Supelcowax-10; Carrier gas: N2; Data type: Kovats RI; Authors: Castello, G.; Vezzani, S.; Gerbino, T., Gas chromatographic separation and automatic identification of complex mixtures of organic solvents in indrustrial wates, J. Chromatogr., 585, 1991, 273-280.) NIST Spectra nist ri

Retention Index (Normal Alkane):

668.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 79469; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri

672 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 79469; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri

660 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 79469; Active phase: DB-1; Data type: Normal alkane RI; Authors: Buttery, R.G.; Teranishi, R.; Flath, R.A.; Ling, L.C., Identification of additional tomato paste volatiles, J. Agric. Food Chem., 38(3), 1990, 792-795.) NIST Spectra nist ri

685 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 79469; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

705.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 79469; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wentworth, W.E.; Helias, N.; Zlatkis, A.; Chen, E.C.M.; Stearns, S.D., Multiple detector responses for gas chromatography peak identification, J. Chromatogr. A, 795, 1998, 319-347.) NIST Spectra nist ri

1109 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 79469; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

Retention Index (Linear):

645 (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: 5 K/min; Start T: 40 C; End T: 270 C; End time: 14 min; Start time: 1 min; CAS no: 79469; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Baloga, D.W.; Reineccius, G.A.; Miller, J.W., Characterization of ham flavor using an atomic emission detector, J. Agric. Food Chem., 38, 1990, 2021-2026.) 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:	121.2±8.0 °C at 760 mmHg
Vapour Pressure:	14.7±0.2 mmHg at 25°C
Enthalpy of Vaporization:	35.9±3.0 kJ/mol
Flash Point:	37.2±0.0 °C
Index of Refraction:	1.396
Molar Refractivity:	21.9±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	0.68
ACD/LogD (pH 5.5):	0.81
ACD/BCF (pH 5.5):	2.42
ACD/KOC (pH 5.5):	65.57
ACD/LogD (pH 7.4):	0.77
ACD/BCF (pH 7.4):	2.22
ACD/KOC (pH 7.4):	60.20
Polar Surface Area:	46 Å²
Polarizability:	8.7±0.5 10^-24cm³
Surface Tension:	26.8±3.0 dyne/cm
Molar Volume:	91.2±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) = -0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 345.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 124.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.31E-007 (Modified Grain method)
 Subcooled liquid VP: 7.23E-006 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): 4.905e+005
 log Kow used: -0.70 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 23882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.12E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.767E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.70 (KowWin est)
 Log Kaw used: -11.774 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.074
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7047
 Biowin2 (Non-Linear Model) : 0.8493
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0001 (weeks )
 Biowin4 (Primary Survey Model) : 3.7177 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3850
 Biowin6 (MITI Non-Linear Model): 0.5296
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0734
 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): 0.000964 Pa (7.23E-006 mm Hg)
 Log Koa (Koawin est ): 11.074
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00311 
 Octanol/air (Koa) model: 0.0291 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.101 
 Mackay model : 0.199 
 Octanol/air (Koa) model: 0.7 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.3766 E-12 cm3/molecule-sec
 Half-Life = 0.582 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.985 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.27
 Log Koc: 1.905 

 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: -0.70 (estimated)

 Volatilization from Water:
 Henry LC: 4.12E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.349E+010 hours (5.62E+008 days)
 Half-Life from Model Lake : 1.472E+011 hours (6.131E+009 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
 (percent) (hr) (kg/hr)
 Air 1.09e-006 14 1000 
 Water 38.9 360 1000 
 Soil 61 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 580 hr

Click to predict properties on the Chemicalize site

1-Click Docking
1-Click Scaffold Hop

2-Nitropropane C3H7NO2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Ionization Potent:

Experimental Vapor Pressure:

Experimental LogP:

Experimental Flash Point:

Experimental Freezing Point:

Experimental Solubility:

Appearance:

Stability:

Toxicity:

Safety:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

Haven't found what you were looking for?

Search for samples, answers to your questions and flashcards