Home Page Flashcards 3-Methylbutanenitrile C5H9N structure - Flashcards

3-Methylbutanenitrile C5H9N structure – Flashcards

Flashcard maker : Lewis Edwards

Contents

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

Molecular Formula	C₅H₉N
Average mass	83.132 Da
Density	0.8±0.1 g/cm³
Boiling Point	127.3±8.0 °C at 760 mmHg
Flash Point	28.3±0.0 °C
Molar Refractivity	25.1±0.3 cm³
Polarizability	9.9±0.5 10^-24cm³
Surface Tension	26.0±3.0 dyne/cm
Molar Volume	104.8±3.0 cm³

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

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -72 °C Alfa Aesar L14470
  
  -101 °C Jean-Claude Bradley Open Melting Point Dataset 19117
- Experimental Boiling Point:
  
  103-104 °C Alfa Aesar L14470
  
  128-130 C / 730 mmHg (129.5475-131.5544 °C / 760 mmHg)
  (Literature) LabNetwork LN00197978
- Experimental LogP:
  
  0.963 Vitas-M STL168032
- Experimental Flash Point:
  
  -101 °C TCI I0292
  
  8 °C Alfa Aesar L14470
  
  28 °C LabNetwork LN00197978
- Experimental Gravity:
  
  0.77 g/mL Alfa Aesar L14470
  
  0.795 g/mL Fluorochem
  
  0.795 g/l Fluorochem 386919
- Experimental Refraction Index:
  
  1.372 Alfa Aesar L14470
Miscellaneous
- Safety:
  
  11-23/24/25 Alfa Aesar L14470
  
  4-9-20-27-36/37-45 Alfa Aesar L14470
  
  FLAMMABLE / TOXIC Alfa Aesar L14470

Gas Chromatography

Retention Index (Kovats):

699 (estimated with error: 83) NIST Spectra mainlib_231215

Retention Index (Normal Alkane):

689 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 200 C; End time: 5 min; Start time: 25 min; CAS no: 625285; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Buttery, R.G.; Teranishi, R.; Ling, L.C.; Turnbaugh, J.G., Quantitative and sensory studies on tomato paste volatiles, J. Agric. Food Chem., 38(1), 1990, 336-340.) NIST Spectra nist ri

730.4 (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: 625285; 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

731 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C (4min) => 2C/min => 90C =>4C/min =>130C => 8C/min =>250 C (10min); CAS no: 625285; Active phase: BPX-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Machiels, D.; van Ruth, S.M.; Posthumus, M.A.; Istasse, L., Gas chromatography-olfactometry analysis of the volatile compounds of two commercial Irish beef meats, Talanta, 60, 2003, 755-764.) NIST Spectra nist ri

1144 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 625285; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 41, 2008, 838-848.) NIST Spectra nist ri

1134 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 190 C; End time: 50 min; Start time: 2 min; CAS no: 625285; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Sanz, J.; Martinez-Castro, I., SPME followed by GC-MS: a powerful technique for qualitative analysis of honey volatiles, Eur. Food Res. Technol., , 2008, 1-12.) NIST Spectra nist ri

1125 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 190 C; End time: 30 min; Start time: 2 min; CAS no: 625285; Active phase: Carbowax 20M; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: de la Fuente, E.; Martinez-Castro, I.; Sanz, J., Characterization of Spanish unifloral honeys by solid phase microextraction and gas chromatography-mass spectrometry, J. Sep. Sci., 28, 2005, 1093-1100.) NIST Spectra nist ri

1120 (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: 30 C; End T: 170 C; End time: 30 min; Start time: 4 min; CAS no: 625285; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Buttery, R.G.; Light, D.M.; Nam, Y.; Merrill, G.B.; Roitman, J.N., Volatile components of green walnut husks, J. Agric. Food Chem., 48, 2000, 2858-2861.) NIST Spectra nist ri

Retention Index (Linear):

1090 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(5min)=>3C/min=>150C => 5C/min => 250C (10min); CAS no: 625285; Active phase: SOLGel-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aubert, C.; Baumann, S.; Arguel, H., Optimization of the Analysis of Flavor Volatile Compounds by Liquid-Liquid Microextraction (LLME). Application to the Aroma Analysis of Melons, Peaches, Grapes, Strawberries, and Tomatoes, J. Agric. Food Chem., 53, 2005, 8881-8895.) NIST Spectra nist ri

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

Density:	0.8±0.1 g/cm³
Boiling Point:	127.3±8.0 °C at 760 mmHg
Vapour Pressure:	11.2±0.2 mmHg at 25°C
Enthalpy of Vaporization:	35.1±0.0 kJ/mol
Flash Point:	28.3±0.0 °C
Index of Refraction:	1.394
Molar Refractivity:	25.1±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	0.96
ACD/LogD (pH 5.5):	1.04
ACD/BCF (pH 5.5):	3.64
ACD/KOC (pH 5.5):	87.74
ACD/LogD (pH 7.4):	1.04
ACD/BCF (pH 7.4):	3.64
ACD/KOC (pH 7.4):	87.74
Polar Surface Area:	24 Å²
Polarizability:	9.9±0.5 10^-24cm³
Surface Tension:	26.0±3.0 dyne/cm
Molar Volume:	104.8±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) = 1.25
 Log Kow (Exper. database match) = 1.07
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 129.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): -57.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 11.2 (Mean VP of Antoine & Grain methods)
 MP (exp database): -101 deg C
 BP (exp database): 127.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8546
 log Kow used: 1.07 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 18504 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.15E-005 atm-m3/mole
 Group Method: 9.09E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.434E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.07 (exp database)
 Log Kaw used: -2.534 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.604
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0150
 Biowin2 (Non-Linear Model) : 0.9985
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9331 (weeks )
 Biowin4 (Primary Survey Model) : 3.6626 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5360
 Biowin6 (MITI Non-Linear Model): 0.6744
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5371
 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): 1.39E+003 Pa (10.4 mm Hg)
 Log Koa (Koawin est ): 3.604
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.16E-009 
 Octanol/air (Koa) model: 9.86E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.81E-008 
 Mackay model : 1.73E-007 
 Octanol/air (Koa) model: 7.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.7856 E-12 cm3/molecule-sec
 Half-Life = 13.614 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.26E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.67
 Log Koc: 1.374 

 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 = 0.124 (BCF = 1.33)
 log Kow used: 1.07 (expkow database)

 Volatilization from Water:
 Henry LC: 9.09E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 6.803 hours
 Half-Life from Model Lake : 150.7 hours (6.278 days)

 Removal In Wastewater Treatment:
 Total removal: 6.31 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.73 percent
 Total to Air: 4.49 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 14.9 327 1000 
 Water 40.5 360 1000 
 Soil 44.5 720 1000 
 Sediment 0.0824 3.24e+003 0 
 Persistence Time: 293 hr

Click to predict properties on the Chemicalize site

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3-Methylbutanenitrile C5H9N structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Refraction Index:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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