Tetrabutyl titanate
- Formula: C16H36O4Ti
- Molecular weight: 340.322
- IUPAC Standard InChI: InChI=1S/4C4H9O.Ti/c4*1-2-3-4-5;/h4*2-4H2,1H3;/q4*-1;+4
- IUPAC Standard InChIKey: YHWCPXVTRSHPNY-UHFFFAOYSA-N
- CAS Registry Number: 5593-70-4
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Titanium(IV) butoxide; Tetrabutyl orthotitanate; tetra-n-Butyl orthotitanate; Titanium(IV) n-Butoxide; 1-Butanol, titanium(4+) salt; Butyl alcohol, titanium(4+) salt; Butyl orthotitanate; Butyl titanate(IV); Butyl titanate(IV) ((BuO)4Ti); Tetrabutoxytitanium; Titanic acid, tetrabutyl ester; Titanium butoxide (Ti(OBu)4); Titanium tetrabutoxide; Titanium tetrabutylate; Titanium, tetrabutoxy-; Tyzor BP; Tyzor TBT; Butyl titanate; 1-Butanol, titanium(4+) salt (4:1); Titanium n-butoxide; Titanium tetrakis(butoxide); Titanium(4+) butoxide; titanium tetrabutanolate
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Gas phase thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: José A. Martinho Simões
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | -370.7 ± 4.4 | kcal/mol | Review | Martinho Simões | |
| ΔfH°gas | -376.7 ± 2.2 | kcal/mol | Review | Martinho Simões | The enthalpy of formation relies on -349.24 ± 0.74 kcal/mol for the enthalpy of formation of Ti(OEt)4(l). |
| ΔfH°gas | -377.6 ± 2.3 | kcal/mol | Review | Martinho Simões | The enthalpy of formation relies on -349.24 ± 0.74 kcal/mol for the enthalpy of formation of Ti(OEt)4(l) and also on the reaction enthalpy Ti(NEt2)4(l) + 4EtOH(l) = Ti(OEt)4(l) + 4Et2NH(l), -66.61 ± 0.50 kcal/mol Bradley and Hillyer, 1966 Pedley and Rylance, 1977. |
| ΔfH°gas | -377.2 ± 2.2 | kcal/mol | Review | Martinho Simões | Selected data. Average of the RSC results Bradley and Hillyer, 1966. |
Condensed phase thermochemistry data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
MS - José A. Martinho Simões
DH - Eugene S. Domalski and Elizabeth D. Hearing
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°liquid | -392.7 ± 3.9 | kcal/mol | Review | Martinho Simões | MS |
| ΔfH°liquid | -398.73 ± 0.88 | kcal/mol | Review | Martinho Simões | The enthalpy of formation relies on -349.24 ± 0.74 kcal/mol for the enthalpy of formation of Ti(OEt)4(l).; MS |
| ΔfH°liquid | -399.5 ± 1.2 | kcal/mol | Review | Martinho Simões | The enthalpy of formation relies on -349.24 ± 0.74 kcal/mol for the enthalpy of formation of Ti(OEt)4(l) and also on the reaction enthalpy Ti(NEt2)4(l) + 4EtOH(l) = Ti(OEt)4(l) + 4Et2NH(l), -66.61 ± 0.50 kcal/mol Bradley and Hillyer, 1966 Pedley and Rylance, 1977.; MS |
| ΔfH°liquid | -399.14 ± 0.74 | kcal/mol | Review | Martinho Simões | Selected data. Average of the RSC results Bradley and Hillyer, 1966.; MS |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔcH°liquid | -2567.4 ± 3.9 | kcal/mol | CC-SB | Genchel, Volkova, et al., 1973 | Please also see Pedley and Rylance, 1977.; MS |
Constant pressure heat capacity of liquid
| Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 170. | 353. | Samsonov, Grinberg, et al., 1979 | T = 333 to 453 K.; DH |
Phase change data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
MS - José A. Martinho Simões
AC - William E. Acree, Jr., James S. Chickos
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔvapH° | 22.0 ± 2.0 | kcal/mol | CC-SB | Bradley and Hillyer, 1966 | Please also see Pedley and Rylance, 1977. Another value for the enthalpy of vaporization has been reported: 27.53 ± 0.1 kcal/mol Grinberg, Chernaya, et al., 1988; MS |
Enthalpy of vaporization
| ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 11.4 ± 0.2 | 370. | N/A | Baev and Shishko, 2002 | Based on data from 323. to 418. K.; AC |
| 21.4 | 477. | A | Stephenson and Malanowski, 1987 | Based on data from 462. to 564. K.; AC |
| 20.3 ± 0.74 | 458. | A | Stephenson and Malanowski, 1987 | Based on data from 443. to 493. K. See also Grabik, Konstantinov, et al., 1978.; AC |
References
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Martinho Simões
Martinho Simões, J.A.,
Private communication (see http://webbook.nist.gov/chemistry/om/). [all data]
Bradley and Hillyer, 1966
Bradley, D.C.; Hillyer, M.J.,
Thermochemistry of metal alkoxides. Part 2.?Heats of formation of some titanium alkoxides,
Trans. Faraday Soc., 1966, 62, 2374, https://doi.org/10.1039/tf9666202374
. [all data]
Pedley and Rylance, 1977
Pedley, J.B.; Rylance, J.,
Computer Analysed Thermochemical Data: Organic and Organometallic Compounds, University of Sussex, Brigton, 1977. [all data]
Genchel, Volkova, et al., 1973
Genchel, V.G.; Volkova, E.A.; Aizatullova, R.M.; Shaulov, Yu.Kh.,
Zh. Fiz. Khim., 1973, 47, 1133. [all data]
Samsonov, Grinberg, et al., 1979
Samsonov, D.P.; Grinberg, E.E.; Efremov, A.A.,
Determination of the dissociation energy of the tetrabutoxytitanium dimer,
Zhur. Prikl. Khim., 1979, 52, 1909-1911. [all data]
Grinberg, Chernaya, et al., 1988
Grinberg, E.E.; Chernaya, N.G.; Efremov, A.A.,
Vysokochist. Veshchestva, 1988, 180.. [all data]
Baev and Shishko, 2002
Baev, A.K.; Shishko, M.A.,
Russian Journal of Applied Chemistry, 2002, 75, 1, 156-158, https://doi.org/10.1023/A:1015558032391
. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Grabik, Konstantinov, et al., 1978
Grabik, T.D.; Konstantinov, S.G.; Dudchik, G.P.; Polyachenok, O.G.,
Russ. J. Phys. Chem., 1978, 52, 894. [all data]
Notes
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- Symbols used in this document:
Cp,liquid Constant pressure heat capacity of liquid ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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