Home Page Flashcards 2-Phenylphenol C12H10O structure - Flashcards

2-Phenylphenol C12H10O structure – Flashcards

Flashcard maker : Sara Graham

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	C₁₂H₁₀O
Average mass	170.207 Da
Density	1.1±0.1 g/cm³
Boiling Point	282.0±0.0 °C at 760 mmHg
Flash Point	123.9±0.0 °C
Molar Refractivity	52.7±0.3 cm³
Polarizability	20.9±0.5 10^-24cm³
Surface Tension	44.5±3.0 dyne/cm
Molar Volume	153.1±3.0 cm³

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

Experimental Physico-chemical Properties

Experimental Melting Point:

59 °C TCI P0200

54-58 °C Alfa Aesar

56-58 °C Oxford University Chemical Safety Data (No longer updated) More details

54-59 °C SynQuest

56-58 °C Merck Millipore 3153, 821007

60 °C Jean-Claude Bradley Open Melting Point Dataset 14189

57 °C Jean-Claude Bradley Open Melting Point Dataset 15620

59 °C Jean-Claude Bradley Open Melting Point Dataset 26487

56 °C Jean-Claude Bradley Open Melting Point Dataset 3035

54-58 °C Alfa Aesar A10592

54-59 °C SynQuest 60687, 2601-1-X0

57 °C Biosynth W-100332

57-59 °C (Literature) LabNetwork LN00193965

56 °C FooDB FDB010519

Experimental Boiling Point:

152-154 deg C / 15 mm (307.0343-309.6974 °C / 760 mmHg)
Alfa Aesar

282 °C Food and Agriculture Organization of the United Nations 2-Phenylphenol

152-154 °C Oxford University Chemical Safety Data (No longer updated) More details

152-154 °C / 15 mm (307.0343-309.6974 °C / 760 mmHg)
Alfa Aesar A10592

282-287 °C SynQuest 60687, 2601-1-X0

282 °C Biosynth W-100332

282 °C (Literature) LabNetwork LN00193965

14 °C / 145 mmHg (60.5801 °C / 760 mmHg)
FooDB FDB010519

Experimental LogP:

2.939 Vitas-M STK177354

Experimental Flash Point:

124 °C Oxford University Chemical Safety Data (No longer updated) More details

124 °C Alfa Aesar

124 °C Biosynth W-100332

124 °F (51.1111 °C)
Alfa Aesar A10592

124 °C SynQuest 60687, 2601-1-X0

255 °C LabNetwork LN00193965

Experimental Gravity:

1.293 g/mL Alfa Aesar A10592

1.29 g/mL SynQuest 2601-1-X0

124 g/mL Biosynth W-100332
Experimental Solubility:

-2.39 Egon Willighagen http://dx.doi.org/10.1021/ci050282s

Predicted Physico-chemical Properties
- Predicted Melting Point:
  
  57-59 °C J&K Scientific 445448
  
  59 °C TCI
  
  59 °C TCI P0200

Miscellaneous

Appearance:

White to light purple crystals Food and Agriculture Organization of the United Nations 2-Phenylphenol

white to light purple solid Oxford University Chemical Safety Data (No longer updated) More details

Stability:

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

ORL-RAT LD50 2700 mg kg-1, ORL-MUS LD50 900 mg kg-1, IPR-MUS LD50 50 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details

Safety:

22-61 Alfa Aesar A10592

36/37/38-50 Alfa Aesar A10592

9 Alfa Aesar A10592

GHS07; GHS09 Biosynth W-100332

H315; H319; H335; H400 Biosynth W-100332

H400-H302-H315-H319-H335 Alfa Aesar A10592

Irritant/Store under Argon SynQuest 2601-1-X0, 60687

P261; P273; P305+P351+P338 Biosynth W-100332

P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A10592

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

Warning Alfa Aesar A10592

Warning Biosynth W-100332

WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A10592

WARNING: Irritates lungs, eyes, skin Alfa Aesar A10592

Gas Chromatography

Retention Index (Kovats):

1588 (estimated with error: 70) NIST Spectra mainlib_113331, replib_378625, replib_6607, replib_156568, replib_334639

Retention Index (Lee):

259.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 90437; Active phase: Methyl Silicone; Data type: Lee RI; Authors: Eckel, W.P.; Ross, B.; Isensee, R.K., Pentobarbital found in ground water, Ground Water, 31(5), 1993, 801-804.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1491 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; Start time: 4 min; CAS no: 90437; Active phase: CP-Sil5 CB MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dalluge, J.; van Rijn, M.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometric detection applied to the determination of pesticides in food extracts, J. Chromatogr. A, 965, 2002, 207-217.) NIST Spectra nist ri

1494 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 3 min; Start time: 2 min; CAS no: 90437; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 74(4), 1997, 461-467.) NIST Spectra nist ri

1507.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 90437; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri

1466 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 90437; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

1487 (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: 90437; 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

1507.4 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 90437; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri

1506 (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: 3 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 3 min; CAS no: 90437; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Moeder, M.; Koeller, G.; Schrader, S., Using new structurally related additive schemes in the precalculation of gas chromatographic retention indices of polychlorinated hydroxybiphenyls on HP-5 stationary phase, J. Chromatogr. A, 1025, 2004, 227-236.) NIST Spectra nist ri

1499.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 90437; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri

1487.6 (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: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 90437; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri

1501.4 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 90437; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jain, A.; Smith, R.M.; Verma, K.K., Gas chromatographic determination of nitrite in water by pre-column formation of 2-phenylphenol with flame ionization detection, J. Chromatogr. A, 760, 1997, 319-325.) NIST Spectra nist ri

Retention Index (Linear):

1456 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 120 C; End T: 325 C; End time: 5 min; CAS no: 90437; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Tokuda, H.; Saitoh, E.; Kimura, Y.; Takano, S., Automated analysis of various compounds with a wide range of boiling points by capillary gas chromatgraphy based on retention indices, J. Chromatogr., 454, 1988, 109-120.) NIST Spectra nist ri

1507 (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: 90437; 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

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

Density:	1.1±0.1 g/cm³
Boiling Point:	282.0±0.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	54.2±3.0 kJ/mol
Flash Point:	123.9±0.0 °C
Index of Refraction:	1.605
Molar Refractivity:	52.7±0.3 cm³
#H bond acceptors:	1
#H bond donors:	1
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	2.94
ACD/LogD (pH 5.5):	3.08
ACD/BCF (pH 5.5):	129.67
ACD/KOC (pH 5.5):	1132.32
ACD/LogD (pH 7.4):	3.08
ACD/BCF (pH 7.4):	129.34
ACD/KOC (pH 7.4):	1129.49
Polar Surface Area:	20 Å²
Polarizability:	20.9±0.5 10^-24cm³
Surface Tension:	44.5±3.0 dyne/cm
Molar Volume:	153.1±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) = 3.28
 Log Kow (Exper. database match) = 3.09
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 317.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): 86.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000706 (Modified Grain method)
 MP (exp database): 59 deg C
 BP (exp database): 286 deg C
 VP (exp database): 2.00E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00434 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): 535.8
 log Kow used: 3.09 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 700 mg/L (25 deg C)
 Exper. Ref: TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 312.87 mg/L
 Wat Sol (Exper. database match) = 700.00
 Exper. Ref: TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.30E-008 atm-m3/mole
 Group Method: 5.23E-008 atm-m3/mole
 Exper Database: 1.05E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.951E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.09 (exp database)
 Log Kaw used: -4.367 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.457
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9104
 Biowin2 (Non-Linear Model) : 0.9644
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9014 (weeks )
 Biowin4 (Primary Survey Model) : 3.6467 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3439
 Biowin6 (MITI Non-Linear Model): 0.3061
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2761
 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): 0.579 Pa (0.00434 mm Hg)
 Log Koa (Koawin est ): 7.457
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.18E-006 
 Octanol/air (Koa) model: 7.03E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000187 
 Mackay model : 0.000415 
 Octanol/air (Koa) model: 0.000562 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.3363 E-12 cm3/molecule-sec
 Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.695 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000301 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.033E+004
 Log Koc: 4.014 

 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 = 1.679 (BCF = 47.79)
 log Kow used: 3.09 (expkow database)

 Volatilization from Water:
 Henry LC: 1.05E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 728.8 hours (30.37 days)
 Half-Life from Model Lake : 8060 hours (335.8 days)

 Removal In Wastewater Treatment:
 Total removal: 6.59 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.40 percent
 Total to Air: 0.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.824 9.39 1000 
 Water 24.8 360 1000 
 Soil 73.8 720 1000 
 Sediment 0.492 3.24e+003 0 
 Persistence Time: 470 hr

Click to predict properties on the Chemicalize site

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2-Phenylphenol C12H10O structure – Flashcards

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):

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