InChI=1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

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Search term: RWCCWEUUXYIKHB-UHFFFAOYAX
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Inherent Properties, Identifiers and References

ChemSpider ID:	2991
Empirical Formula:	C₁₃H₁₀O
Molecular Weight:	182.2179
Nominal Mass:	182 Da
Average Mass:	182.2179 Da
Monoisotopic Mass:	182.073165 Da

Systematic Name:

diphenylmethanone

SMILES:

O=C(c1ccccc1)c2ccccc2

InChI:

InChI=1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

InChIKey:

RWCCWEUUXYIKHB-UHFFFAOYAX

Std. InChI:

InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

Std. InChIKey:

RWCCWEUUXYIKHB-UHFFFAOYSA-N

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Wikipedia Article(s)

Benzophenone is the organic compound with the formula (C₆H₅)₂CO, generally abbreviated Ph₂CO. Benzophenone is a widely used building block in organic chemistry, being the parent diarylketone. Read more... or Edit at Wikipedia...

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Supplemental Information

Links & References

Linnan He and Peter C. Jurs. Assessing the Reliability of a QSAR Model's Predictions, J. Mol. Graphics Modell. 2005, 23(6), 503-523

[DOI: 10.1016/j.jmgm.2005.03.003]

The URL links to the dataset on QSAR world. 322 organic compounds, with fathead minnow acute toxicity as activity of interest, have been given in the paper.

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

HPLC of Benzenophenone on Zorbax 7um ODS with UV Detection

E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors, J. Chem. Inf. Model., 46 (2), 487-494, 2006

[PubMed: 16562976] [DOI: 10.1021/ci050282s]

GC of benzophenone on Phenomenex Zebron ZB-1 with FID detection

User Data

experimental physchem properties

Melting Point: 48-49

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 48 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 305

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 305

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 305 C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 138(280F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 138 C (closed cup)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.111

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

logP: 3.18

No description available

miscellaneous

Appearance: white rhombic crystals or flakes with a mild powdery floral odour

Visual appearance of the given substance.

Appearance: white or off-white crystalline powder with rose-like odour

Visual appearance of the given substance.

Stability: Stable. Incompatible with strong oxidizing agents,strong reducing agents.Combustible.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-MUS LD50 2895 mg kg-1, IPR-MUS LD50 727 mg kg-1, ORL-RAT LD50 >10000 mg kg-1, SKN-RBT LD50 3535 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: WARNING: Causes GI injury, skin and eye irritation

See Chemical Safety

Safety: Safety glasses. Do not release into the environment.

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

.alpha.-Oxodiphenylmethane

.alpha.-Oxoditane

119-61-9 [RN]

204-337-6 [EINECS/ELINCS]

Adjutan 6016

a-Oxodiphenylmethane

a-Oxoditane

Benzophenon

Benzophenone [Wiki]

Diphenyl ketone

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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	3.18	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.18	ACD/LogD (pH 7.4):	3.18
ACD/BCF (pH 5.5):	153.74	ACD/BCF (pH 7.4):	153.74
ACD/KOC (pH 5.5):	1279.14	ACD/KOC (pH 7.4):	1279.14
#H bond acceptors:	1	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	17.07 Å²
Index of Refraction:	1.583	Molar Refractivity:	56.04 cm³
Molar Volume:	167.5 cm³	Polarizability:	22.21 10^-24cm³
Surface Tension:	42.1 dyne/cm	Density:	1.087 g/cm³
Flash Point:	123.7 °C	Enthalpy of Vaporization:	54.58 kJ/mol
Boiling Point:	305.4 °C at 760 mmHg	Vapour Pressure:	0.000823 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.15
    Log Kow (Exper. database match) =  3.18
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000906  (Modified Grain method)
    MP  (exp database):  47.8 deg C
    BP  (exp database):  305.4 deg C
    VP  (exp database):  1.93E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00324 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):  103.3
       log Kow used: 3.18 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  137 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  137 mg/L
    Wat Sol (Exper. database match) =  137.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (exp database)
  Log Kaw used:  -4.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9238
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8180  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3699
   Biowin6 (MITI Non-Linear Model):   0.3318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0737
 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):  0.432 Pa (0.00324 mm Hg)
  Log Koa (Koawin est  ): 7.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-006 
       Octanol/air (Koa) model:  4.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000251 
       Mackay model           :  0.000555 
       Octanol/air (Koa) model:  0.000375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5549 E-12 cm3/molecule-sec
      Half-Life =     3.009 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1077
      Log Koc:  3.032 

 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 = 0.909 (BCF = 8.102)
       log Kow used: 3.18 (expkow database)

 Volatilization from Water:
    Henry LC:  1.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      408.8  hours   (17.03 days)
    Half-Life from Model Lake :       4572  hours   (190.5 days)

 Removal In Wastewater Treatment:
    Total removal:               7.65  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.40  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.16            72.2         1000       
   Water     23.8            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.561           3.24e+003    0          
     Persistence Time: 496 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 0, 10, 0, 0, 12, 0, 1, 1, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.99
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.19
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.17
Other Enzymes	HIVPR, HIV protease	1hpx	0.11
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.07
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.07
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.06
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00

Spectra