Home Page Flashcards 2-Nitrophenol C6H5NO3 structure - Flashcards

2-Nitrophenol C6H5NO3 structure – Flashcards

Flashcard maker : Isabel Padilla

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental LogP:
Experimental Flash Point:
Experimental Gravity:
Experimental Solubility:
Predicted Melting Point:
Appearance:
Stability:
Toxicity:
Safety:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₆H₅NO₃
Average mass	139.109 Da
Density	1.4±0.1 g/cm³
Boiling Point	215.8±13.0 °C at 760 mmHg
Flash Point	97.1±8.3 °C
Molar Refractivity	34.7±0.3 cm³
Polarizability	13.7±0.5 10^-24cm³
Surface Tension	60.2±3.0 dyne/cm
Molar Volume	99.7±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

45 °C TCI N0219

44-48 °C Alfa Aesar

43-45 °C Oxford University Chemical Safety Data (No longer updated) More details

44-45 °C MolMall

44-46 °C Merck Millipore 1675, 806790

46 °C Jean-Claude Bradley Open Melting Point Dataset 2986

44.8 °C Jean-Claude Bradley Open Melting Point Dataset 26481, 27533, 27534, 27535

44.5 °C Jean-Claude Bradley Open Melting Point Dataset 27533, 27534, 27535

44 °C Jean-Claude Bradley Open Melting Point Dataset 15318, 27533, 27534, 27535

45 °C Jean-Claude Bradley Open Melting Point Dataset 13815, 9040

44-48 °C Alfa Aesar A12333

44-45 °C MolMall 20069

43-45 °C LabNetwork LN00194300

Experimental Boiling Point:

214-216 °C Alfa Aesar

214 °C (Decomposes) Oxford University Chemical Safety Data (No longer updated) More details

214-216 °C Alfa Aesar A12333

214-216 °C LabNetwork LN00194300
Experimental LogP:

1.709 Vitas-M STK011520

1.79 Egon Willighagen http://dx.doi.org/10.1021/ci050282s

Experimental Flash Point:

108 °C Alfa Aesar

102 °C Oxford University Chemical Safety Data (No longer updated) More details

108 °C Alfa Aesar

108 °F (42.2222 °C)
Alfa Aesar A12333

108 °C LabNetwork LN00194300

Experimental Gravity:

1.26 g/mL Alfa Aesar A12333
Experimental Solubility:

-1.74 Egon Willighagen http://dx.doi.org/10.1021/ci050282s

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  45 °C J&K Scientific 120558
  
  45 °C TCI
  
  45 °C TCI N0219

Miscellaneous

Appearance:

yellow crystalline solid Oxford University Chemical Safety Data (No longer updated) More details
Stability:

Stable. Incompatible with strong bases, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details

Toxicity:

ORL-RAT LD50 334 mg kg-1, IPR-RAT LD50 840 mg kg-1, ORL-MUS LD50 1297 mg kg-1, IPR-MUS LD50 378 mg kg-1, IVN-DOG LD50 100 mg kg-1, SKN-RBT LD50 > 7940 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

22-33-52/53 Alfa Aesar A12333

28-36/37-61 Alfa Aesar A12333

6.1 Alfa Aesar A12333

DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12333

GHS07 Biosynth N-3590

H302; H315; H319; H335 Biosynth N-3590

H373-H302-H412 Alfa Aesar A12333

Harmful/Light Sensitive SynQuest 4654-1-V7, 68484

P261; P305+P351+P338 Biosynth N-3590

P280h-P273-P302+P352 Alfa Aesar A12333

Safety glasses, adequate ventilation. Do not allow to enter water courses. Oxford University Chemical Safety Data (No longer updated) More details

Warning Alfa Aesar A12333

Warning Biosynth N-3590

Gas Chromatography

Retention Index (Kovats):

1297 (estimated with error: 89) NIST Spectra mainlib_290728, replib_287008, replib_190165, replib_229394

1149 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 88755; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri

1166 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Packed; Start T: 204 C; CAS no: 88755; Active phase: SE-30; Data type: Kovats RI; Authors: Mitchell, P.T.; Vernon, F., Gas-Liquid Chromatography of Nitrophenols and Methyl Derivatives, J. Chromatogr., 65, 1972, 487-491.) NIST Spectra nist ri

Retention Index (Lee):

188.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 88755; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri

189.22 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 88755; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1149 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 88755; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri

1147.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 88755; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

1153.3 (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: 10 K/min; Start T: 40 C; End T: 300 C; End time: 4 min; Start time: 5 min; CAS no: 88755; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 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

1126 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 88755; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri

1812 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 88755; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). II. Receptors outside the Haller’s organ capsule, J. Comp. Physiol. A, 174, 1994, 39-47.) NIST Spectra nist ri

1814 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 88755; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). II. Receptors outside the Haller’s organ capsule, J. Comp. Physiol. A, 174, 1994, 39-47.) NIST Spectra nist ri

1818 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 88755; Active phase: DB-Wax; Data type: Normal alkane RI; Authors: Steullet, P.; Guerin, P.M., Identification of vertebrate volatiles stimulating olfactory receptors on tarsus I of the tick Amblyomma variegatum fabricus (Ixodidae). II. Receptors outside the Haller’s organ capsule, J. Comp. Physiol. A, 174, 1994, 39-47.) NIST Spectra nist ri

Retention Index (Linear):

1099 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; Start time: 0 min; CAS no: 88755; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri

1154.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 88755; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

1136 (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: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 88755; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao C.X.; Li, X.N.; Liang Y.Z.; Fang H.Z.; Huang L.F.; Guo F.Q., Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods, Chemom. Intell. Lab. Syst., 82, 2006, 218-228.) NIST Spectra nist ri

1127 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 88755; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri

1133 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 88755; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri

1813.76 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; CAS no: 88755; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri

1825.65 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; CAS no: 88755; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri

1835.4 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; CAS no: 88755; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri

1840.95 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.235 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 88755; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 699, 1995, 161-171.) NIST Spectra nist ri

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

Density:	1.4±0.1 g/cm³
Boiling Point:	215.8±13.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization:	47.1±3.0 kJ/mol
Flash Point:	97.1±8.3 °C
Index of Refraction:	1.612
Molar Refractivity:	34.7±0.3 cm³
#H bond acceptors:	4
#H bond donors:	1
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	1.71
ACD/LogD (pH 5.5):	1.80
ACD/BCF (pH 5.5):	13.76
ACD/KOC (pH 5.5):	225.91
ACD/LogD (pH 7.4):	1.36
ACD/BCF (pH 7.4):	4.99
ACD/KOC (pH 7.4):	81.94
Polar Surface Area:	66 Å²
Polarizability:	13.7±0.5 10^-24cm³
Surface Tension:	60.2±3.0 dyne/cm
Molar Volume:	99.7±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) = 1.91
 Log Kow (Exper. database match) = 1.79
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 261.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): 70.76 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0477 (Modified Grain method)
 MP (exp database): 44.8 deg C
 BP (exp database): 216 deg C
 VP (exp database): 1.13E-01 mm Hg at 25 deg C
 Subcooled liquid VP: 0.177 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): 2500
 log Kow used: 1.79 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2500 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1711.9 mg/L
 Wat Sol (Exper. database match) = 2500.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.99E-006 atm-m3/mole
 Group Method: 5.48E-009 atm-m3/mole
 Exper Database: 1.28E-05 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.492E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.79 (exp database)
 Log Kaw used: -3.281 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.071
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4921
 Biowin2 (Non-Linear Model) : 0.3620
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7785 (weeks )
 Biowin4 (Primary Survey Model) : 3.5783 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2078
 Biowin6 (MITI Non-Linear Model): 0.0509
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3210
 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): 23.6 Pa (0.177 mm Hg)
 Log Koa (Koawin est ): 5.071
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.27E-007 
 Octanol/air (Koa) model: 2.89E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.59E-006 
 Mackay model : 1.02E-005 
 Octanol/air (Koa) model: 2.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.3052 E-12 cm3/molecule-sec
 Half-Life = 2.484 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.813 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 7.38E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 315.5
 Log Koc: 2.499 

 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 = 0.678 (BCF = 4.768)
 log Kow used: 1.79 (expkow database)

 Volatilization from Water:
 Henry LC: 1.28E-005 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 55.15 hours (2.298 days)
 Half-Life from Model Lake : 700.6 hours (29.19 days)

 Removal In Wastewater Treatment:
 Total removal: 2.79 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.99 percent
 Total to Air: 0.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.91 285 1000 
 Water 32.8 360 1000 
 Soil 60.2 720 1000 
 Sediment 0.0946 3.24e+003 0 
 Persistence Time: 417 hr

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2-Nitrophenol C6H5NO3 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental LogP:

Experimental Flash Point:

Experimental Gravity:

Experimental Solubility:

Predicted Melting Point:

Appearance:

Stability: