InChI=1/2O.Ti/rO2Ti/c1-3-2

About
Login
Search
Services
Support
Contact Us

Top
Inherent Properties
Predicted Properties
Focused Libraries
Data Sources
Synonyms
Database IDs
Miscellaneous
LASSO
Spectra
Images
CIFs
Feedback
History

Advertisements

1 hit(s) found in 0.07 seconds
Search term: GWEVSGVZZGPLCZ-TYTSCOISAW
Found by InChIKey (full match)

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

2D
3D

load
save
zoom

ChemSpider ID:	24256
Empirical Formula:	O₂Ti
Molecular Weight:	79.8658
Nominal Mass:	80 Da
Average Mass:	79.8658 Da
Monoisotopic Mass:	79.937776 Da

Quick Links: Permalink Similar Isomers Wikibox

Systematic Name:

dioxotitanium

SMILES:

O=[Ti]=O Copy

InChI:

InChI=1/2O.Ti/rO2Ti/c1-3-2 Copy

InChIKey:

GWEVSGVZZGPLCZ-TYTSCOISAW

Std. InChI:

InChI=1S/2O.Ti Copy

Std. InChIKey:

GWEVSGVZZGPLCZ-UHFFFAOYSA-N

Wikipedia Article(s)License

Associated Data Sources and Commercial SuppliersFilter

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Patents

USPTO
USPTOA
EPA
EPB
WOPCT
JP

Articles

PubMed
Open/Free Access Articles

Supplemental InformationDisclaimer

User Data

experimental physchem properties

Melting Point: 1830-1850

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: 1830-1850

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: 1830-1850

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

units:

Melting Point: 1830-1850

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

units:

Boiling Point: 2500-3000

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: 2500-3000

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: 2500-3000

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

units:

Boiling Point: 2500-3000

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

units:

Boiling Point: 4532-5432F

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

units:

Specific Gravity: 4.23

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

Specific Gravity: 4.23

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

Specific Gravity: 3.9

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

Specific Gravity: 4.23

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

Specific Gravity: 3.9

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

Specific Gravity: 3.9

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

Specific Gravity: 4.23

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

Specific Gravity: 4.23

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

Specific Gravity: 4.26

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

Solubility: Insoluble in water, HCl, HNO3, dilute H2SO4; soluble in hot, conc. H2SO4, HF, and alkalies

No description available

Solubility: Insoluble

No description available

Vapor Pressure: 0 mmHg (approx)

No description available

instrument:
- manufacturer:
- model:
conditions:
- temperature:
- pressure:
- pH:
units:

miscellaneous

Appearance: White, odorless powder.

Visual appearance of the given substance.

Applications: Photocatalyst, catalyst, catalyst support

No description available

Safety: CAUTION: Dust may irritate eyes

See Chemical Safety

Safety: CAUTION: Dust may irritate eyes

See Chemical Safety

Safety: CAUTION: Dust may irritate eyes

See Chemical Safety

Safety: CAUTION: Dust may irritate eyes

See Chemical Safety

Safety: CAUTION: Dust may irritate eyes

See Chemical Safety

Safety: CAUTION: Dust may irritate eyes and respiratory tract

See Chemical Safety

Safety: Not known to be hazardous in this form

See Chemical Safety

Safety: CAUTION: Dust may irritate eyes

See Chemical Safety

Safety: CAUTION: Dust may irritate eyes

See Chemical Safety

Safety: CAUTION: Dust may irritate eyes

See Chemical Safety

Safety: CAUTION: Dust may irritate eyes

See Chemical Safety

First Aid: Breathing: Respiratory support

No description available

Exposure Routes: inhalation

No description available

Symptoms: Lung fibrosis; [potential occupational carcinogen]

No description available

Target Organs: respiratory system Cancer Site [in animals: lung tumors]

No description available

Incompatibilities and Reactivities: None reported

No description available

Personal protection and Sanitation: Skin: No recommendation Eyes: No recommendation Wash skin: No recommendation Remove: No recommendation Change: Daily

No description available

Exposure Limits: NIOSH REL : Ca See Appendix A OSHA PEL ?: TWA 15 mg/m 3

No description available

Names and Synonyms

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

[TiO2]

Dioxotitanium

Rutile (TiO2)

Titandioxid [Swedish]

titania [Wiki]

Titanium (IV) dioxide

Titanium (IV) oxide

Titanium dioxide

Titanium dioxide (USP)

titanium oxide

Titanium oxide (JP15)

Titanium oxide (VAN)

titanium(IV) oxide

Titanium(IV) oxide, anatase

Titanium(IV) oxide, rutile

Titanium(IV)Dioxide

titanium, dioxo-

101239-53-6 [RN]

116788-85-3 [RN]

12000-59-8 [RN]

12036-20-3 [RN]

12701-76-7 [RN]

12767-65-6 [RN]

12789-63-8 [RN]

1309-63-3 [RN]

1317-70-0 [RN]

1317-80-2 [RN]

1344-29-2 [RN]

13463-67-7 [RN]

1700 white

185323-71-1 [RN]

185828-91-5 [RN]

188357-76-8 [RN]

188357-79-1 [RN]

195740-11-5 [RN]

215-280-1 [EINECS/ELINCS]

215-282-2 [EINECS/ELINCS]

221548-98-7 [RN]

224963-00-2 [RN]

236-675-5 [EINECS/ELINCS]

246178-32-5 [RN]

252962-41-7 [RN]

37230-92-5 [RN]

37230-94-7 [RN]

37230-95-8 [RN]

37230-96-9 [RN]

39320-58-6 [RN]

39360-64-0 [RN]

39379-02-7 [RN]

55068-84-3 [RN]

55068-85-4 [RN]

62338-64-1 [RN]

63B1 White

98084-96-9 [RN]

A 200 (pigment)

A 330 (pigment)

Aerolyst 7710

Aerosil P 25

Aerosil P 25S6

Aerosil P 27

Aerosil T 805

A-Fil

a-fil cream

A-FN 3

AK 15 (pigment)

Amperit 780.0

Anatase [Wiki]

Anatase (TiO2)

Anatase titanium dioxide

AUF 0015S

austiox

Austiox R-CR

austiox r-cr 3

B 101 (pigment)

Bayer R-FD 1

bayeri tian

bayertitan

bayertitan a

Bayertitan AN 3

Bayertitan R-FD 1

Bayertitan R-FK 21

Bayertitan R-FK-D

Bayertitan R-KB 2

Bayertitan R-KB 3

Bayertitan R-KB 4

Bayertitan R-KB 5

Bayertitan R-KB 6

Bayertitan R-U 2

bayertitan r-u-f

Bayertitan R-V-SE 20

Bayertitan T

baytitan

Blend White 9202

BR 29-7-2

brookite [Wiki]

C 97 (oxide)

C.I. pigment white 6

cab-o-ti

calcotone white t

CG-T

CI Pigment white 6

component of A-Fil

Cosmetic Hydrophobic TiO2 9428

Cosmetic Micro Blend TiO2 9228

cosmetic white C47-5175

cosmetic white C47-9623

C-Weiss 7

dioxido de titanio

dioxyde de titane

EINECS 215-282-2

flamenco [Wiki]

Hombikat

hombita n

Hombitan

hombitan r 101d

hombitan r 610k

horse head a-410

Horse Head A-420

horse head a-420.

horse head r-710

JR 600A

KH360

kronos [Wiki]

Kronos 1002

kronos 2073

kronos cl 220

kronos rn 40p

kronos rn 56

kronos titanium dioxide

levanox white rkb

MC 50 (oxide)

NCI-C0424O

NT 100 (oxide)

Octahedrite [Wiki]

Orgasol 1002D White 10 Extra Cos

oxido de titanio(IV)

p 25 (oxide)

Pigment White 6

Presun 21 block

R 830 (mineral)

Rayox

ru na arh 200

runa arh 20

runa arh 200

Rutile [Wiki]

Rutile titanium dioxide

rutiox cr

S 150 (oxide)

Sagenite

T-3875

Tichlor

Tinoc M 6

TiO2

tiofine

Tiona td

tioxide

tioxide ad-m

Tioxide A-DM

Tioxide A-HR

Tioxide R XL

tioxide r-cr

tioxide rhd

tioxide rsm

tipaque r 820

ti-pure

ti-pure r 101

ti-pure r 90 0

ti-pure r 900

ti-pure r 901

ti-pure r 915

titafrance

titan white

Titandioxid

titanic acid anhydride

titanic anhydride

titanic oxide

Titanium peroxide (TiO2)

titanium white

titanium peroxide

Titanium(IV) oxide preparation

titanox

titanox 2010

titanox ranc

tronox [Wiki]

unitane

Unitane 0-110

Unitane 0-220

Unitane OR

unitane or 450

unitane or 572

unitane or 650

unitane or-150

unitane or-340

unitane or-342

unitane or-350

unitane or-540

unitane or-640

Uniwhite AO

Uniwhite KO

Uniwhite OR 450

Uniwhite OR 650

zopaque ldc

Database ID(s)

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

14021_RIEDEL

14027_RIEDEL

204730_ALDRICH

204757_ALDRICH

224227_ALDRICH

232033_ALDRICH

248576_ALDRICH

53450_FLUKA

634662_ALDRICH

635049_ALDRICH

635057_ALDRICH

635065_ALDRICH

637254_ALDRICH

637262_ALDRICH

643017_ALDRICH

643114_ALDRICH

677469_ALDRICH

AI3-01334

AMT 100

AMT 600

C.I. 77891

CCRIS 590

CHEBI:32234

CI 77891

CL 310

D01931

E 171

HSDB 869

KH 360

LS-785

NCI-C04240

NSC 15204

NSC15204

P 25

R 680

TR-700

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	34.14 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -72 deg C
    BP  (exp database):  -10 deg C
    VP  (exp database):  3.00E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1634
       log Kow used: 2.23 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.07e+005 mg/L (21 deg C)
        Exper. Ref:  VENABLE,CS & FUWA,T (1922)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4177e+005 mg/L
    Wat Sol (Exper. database match) =  107000.00
       Exper. Ref:  VENABLE,CS & FUWA,T (1922)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.888E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7095
   Biowin2 (Non-Linear Model)     :   0.8670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4745
   Biowin6 (MITI Non-Linear Model):   0.5548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  4E+005 Pa (3E+003 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-012 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-010 
       Mackay model           :  6E-010 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.35E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 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 = 1.016 (BCF = 10.38)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.0489 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:     0.9227  hours   (55.36 min)
    Half-Life from Model Lake :         85  hours   (3.542 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.39  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.67  percent
    Total to Air:               97.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       56.3            1e+005       1000       
   Water     42.3            360          1000       
   Soil      1.16            720          1000       
   Sediment  0.198           3.24e+003    0          
     Persistence Time: 145 hr

Royal Society of Chemistry

Contact
Disclaimer
Privacy
Advertising
Help