titanium oxide
- Formula: OTi
- Molecular weight: 63.866
- IUPAC Standard InChI: InChI=1S/O.Ti
- IUPAC Standard InChIKey: OGIDPMRJRNCKJF-UHFFFAOYSA-N
- CAS Registry Number: 12137-20-1
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Titanium monoxide
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 13.00 | kcal/mol | Review | Chase, 1998 | Data last reviewed in December, 1973 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 55.798 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1973 |
Gas Phase Heat Capacity (Shomate Equation)
Cp° = A + B*t + C*t2 + D*t3 +
E/t2
H° − H°298.15= A*t + B*t2/2 +
C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 −
E/(2*t2) + G
Cp = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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| Temperature (K) | 4500. to 6000. |
|---|---|
| A | 8.665727 |
| B | -0.646401 |
| C | 0.404266 |
| D | -0.036270 |
| E | 2.343619 |
| F | 12.38905 |
| G | 67.26530 |
| H | 13.00000 |
| Reference | Chase, 1998 |
| Comment | Data last reviewed in December, 1973 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -118.05 | kcal/mol | Review | Chase, 1998 | Data last reviewed in December, 1973 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°liquid,1 bar | 14.37 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1973 |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔfH°solid | -129.70 | kcal/mol | Review | Chase, 1998 | α phase; Data last reviewed in December, 1973 |
Liquid Phase Heat Capacity (Shomate Equation)
Cp° = A + B*t + C*t2 + D*t3 +
E/t2
H° − H°298.15= A*t + B*t2/2 +
C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 −
E/(2*t2) + G
Cp = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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| Temperature (K) | 2023. to 4500. |
|---|---|
| A | 15.99998 |
| B | 0.000009 |
| C | -0.000002 |
| D | 1.655581×10-7 |
| E | 0.000012 |
| F | -125.7326 |
| G | 28.42973 |
| H | -118.0543 |
| Reference | Chase, 1998 |
| Comment | Data last reviewed in December, 1973 |
Solid Phase Heat Capacity (Shomate Equation)
Cp° = A + B*t + C*t2 + D*t3 +
E/t2
H° − H°298.15= A*t + B*t2/2 +
C*t3/3 + D*t4/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t2/2 + D*t3/3 −
E/(2*t2) + G
Cp = heat capacity (cal/mol*K)
H° = standard enthalpy (kcal/mol)
S° = standard entropy (cal/mol*K)
t = temperature (K) / 1000.
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| Temperature (K) | 298. to 2023. | 298. to 2023. |
|---|---|---|
| A | 9.987591 | 9.983160 |
| B | 4.360761 | 4.370510 |
| C | -0.089081 | -0.095437 |
| D | 0.015586 | 0.016853 |
| E | -0.154094 | -0.153905 |
| F | -133.3890 | -132.3870 |
| G | 18.23110 | 19.01460 |
| H | -129.7000 | -128.7000 |
| Reference | Chase, 1998 | Chase, 1998 |
| Comment | α phase; Data last reviewed in December, 1973 | β phase; Data last reviewed in December, 1973 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
L - Sharon G. Lias
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
B - John E. Bartmess
View reactions leading to OTi+ (ion structure unspecified)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 6.819 ± 0.006 | eV | N/A | N/A | L |
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 1.200 ± 0.010 | N/A | Peppernick, Gunaratne, et al., 2010 | B |
| 1.300 ± 0.030 | LPES | Wu and Wang, 1997 | B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 6.819 ± 0.006 | LS | Sappey, Eiden, et al., 1989 | LL |
| 6.7 ± 0.5 | EI | Balducci, Gigli, et al., 1985 | LBLHLM |
| 6.5 ± 0.5 | EI | Balducci, Gigli, et al., 1985, 2 | LBLHLM |
| 6.56 ± 0.03 | PE | Dyke, Gravenor, et al., 1984 | LBLHLM |
| 6.8 ± 0.5 | EI | Banon, Chatillon, et al., 1982 | LBLHLM |
| 6.5 ± 0.3 | EI | Murad and Hildenbrand, 1980 | LLK |
| 6.7 | EI | Hildenbrand, 1977 | LLK |
| 6.8 ± 0.5 | EI | Smoes, Drowart, et al., 1976 | LLK |
| 6.7 ± 0.1 | EI | Hildenbrand, 1976 | LLK |
| 6.4 ± 0.1 | EI | Rauh and Ackermann, 1974 | LLK |
| 7.22 ± 0.35 | EI | Wu and Wahlbeck, 1972 | LLK |
| 7.3 ± 0.5 | EI | Balducci, De Maria, et al., 1972 | LLK |
| 6.8 ± 0.5 | EI | Edwards, Franzen, et al., 1971 | LLK |
| 5.5 ± 0.5 | EI | Mesnard, Uzan, et al., 1966 | RDSH |
| 6.82 ± 0.02 | PE | Dyke, Gravenor, et al., 1984 | Vertical value; LBLHLM |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| Ti+ | 12.8 ± 0.4 | O | EI | Banon, Chatillon, et al., 1982 | LBLHLM |
| Ti+ | 14.51 ± 0.36 | O | EI | Wu and Wahlbeck, 1972 | LLK |
| Ti+ | 14.5 ± 0.7 | ? | EI | Balducci, De Maria, et al., 1972 | LLK |
| Ti+ | 11.5 ± 0.2 | O | EI | Mesnard, Uzan, et al., 1966 | RDSH |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Chase, 1998
Chase, M.W., Jr.,
NIST-JANAF Themochemical Tables, Fourth Edition,
J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]
Peppernick, Gunaratne, et al., 2010
Peppernick, S.J.; Gunaratne, K.D.D.; Castlman, A.W., Jr.,
Superatom Spectroscopy and the Electronic State Correlation Between Elements and Isoelectronic Molecular Counterparts,
Proc. Natl. Acad Sci., 2010, 107, 3, 975, https://doi.org/10.1073/pnas.0911240107
. [all data]
Wu and Wang, 1997
Wu, H.; Wang, L.-S.,
Electronic Structures of Titanium Oxide Clusters: TiOy (y=1-3) and (TiO2)n (n=1-4),
J. Phys. Chem., 1997, 107, 20, 8221, https://doi.org/10.1063/1.475026
. [all data]
Sappey, Eiden, et al., 1989
Sappey, A.D.; Eiden, G.; Harrington, J.E.; Weisshaar, J.C.,
Vibronic structure of TiO+ from multiphoton ionization photoelectron spectroscopy,
J. Chem. Phys., 1989, 90, 1415. [all data]
Balducci, Gigli, et al., 1985
Balducci, G.; Gigli, G.; Guido, M.,
Identification and stability determinations for the gaseous titanium oxide molecules Ti2O3 and Ti2O4,
J. Chem. Phys., 1985, 83, 1913. [all data]
Balducci, Gigli, et al., 1985, 2
Balducci, G.; Gigli, G.; Guido, M.,
Mass spectrometric study of the thermochemistry of gaseous EuTiO3 and TiO2,
J. Chem. Phys., 1985, 83, 1909. [all data]
Dyke, Gravenor, et al., 1984
Dyke, J.M.; Gravenor, B.W.J.; Josland, G.D.; Lewis, R.A.; Morris, A.,
A gas phase investigation of titanium monoxide and atomic titanium using high temperature photoelectron spectroscopy,
Mol. Phys., 1984, 53, 465. [all data]
Banon, Chatillon, et al., 1982
Banon, S.; Chatillon, C.; Allibert, M.,
High temperature mass spectrometric study of ionization and fragmentation of TiO and TiO2 gas under electron impact,
High Temp. Sci., 1982, 15, 17. [all data]
Murad and Hildenbrand, 1980
Murad, E.; Hildenbrand, D.L.,
Dissociation energies of GdO, HoO, ErO, TmO, and LuO. Correlation of results for the lanthanide monoxide series,
J. Chem. Phys., 1980, 73, 4005. [all data]
Hildenbrand, 1977
Hildenbrand, D.L.,
Dissociation energy of samarium monoxide and its relation to that of europium monoxide,
Chem. Phys. Lett., 1977, 48, 340. [all data]
Smoes, Drowart, et al., 1976
Smoes, S.; Drowart, J.; Myers, C.E.,
Determination of the atomization energies of the molecules TaO(g) TaO2(g) by the mass-spectrometric Knudsen-cell method,
J. Chem. Thermodyn., 1976, 8, 225. [all data]
Hildenbrand, 1976
Hildenbrand, D.L.,
Mass spectrometric studies of the thermochemistry of gaseous TiO and TiO2,
Chem. Phys. Lett., 1976, 44, 281. [all data]
Rauh and Ackermann, 1974
Rauh, E.G.; Ackermann, R.J.,
First ionization potentials of some refractory oxide vapors,
J. Chem. Phys., 1974, 60, 1396. [all data]
Wu and Wahlbeck, 1972
Wu, H.Y.; Wahlbeck, P.G.,
Vapor pressures of TiO(g) in equilibrium with Ti2O3(s) Ti3O5(s, β); dissociation energy of TiO(g),
J. Chem. Phys., 1972, 56, 4534. [all data]
Balducci, De Maria, et al., 1972
Balducci, G.; De Maria, G.; Guido, M.; Piacente, V.,
Dissociation energy of TiO and TiO2 gaseous molecules,
J. Chem. Phys., 1972, 56, 3422. [all data]
Edwards, Franzen, et al., 1971
Edwards, J.G.; Franzen, H.F.; Gilles, P.W.,
High-temperature mass spectrometry, vaporization, and thermodynamics of titanium monosulfide,
J. Chem. Phys., 1971, 54, 545. [all data]
Mesnard, Uzan, et al., 1966
Mesnard, G.; Uzan, R.; Cabaud, B.,
Etude au spectrometre de masse des produits d'evaporation du bioxyde de titane et du titanate de baryum,
Rev. Phys. Appl., 1966, 1, 123. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity IE (evaluated) Recommended ionization energy S°gas,1 bar Entropy of gas at standard conditions (1 bar) S°liquid,1 bar Entropy of liquid at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfH°solid Enthalpy of formation of solid at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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