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Titanium tetrachloride

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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.

Quantity Value Units Method Reference Comment
Deltafgas-763.2 ± 3.0kJ/molReviewCox, Wagman, et al., 1984CODATA Review value
Deltafgas-763.16kJ/molReviewChase, 1998Data last reviewed in December, 1967
Quantity Value Units Method Reference Comment
gas,1 bar353.2 ± 4.0J/mol*KReviewCox, Wagman, et al., 1984CODATA Review value
gas,1 bar354.84J/mol*KReviewChase, 1998Data last reviewed in December, 1967

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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 1000. - 6000.
A 106.8573
B 1.049482
C -0.284300
D 0.024257
E -1.043516
F -798.5666
G 477.9885
H -763.1616
ReferenceChase, 1998
Comment Data last reviewed in December, 1967

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.

Quantity Value Units Method Reference Comment
Deltafliquid-804.16kJ/molReviewChase, 1998Data last reviewed in December, 1967
Quantity Value Units Method Reference Comment
liquid,1 bar221.93J/mol*KReviewChase, 1998Data last reviewed in December, 1967
Quantity Value Units Method Reference Comment
Deltafsolid-815.03kJ/molReviewChase, 1998Data last reviewed in December, 1967
Quantity Value Units Method Reference Comment
solid209.05J/mol*KReviewChase, 1998Data last reviewed in December, 1967

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 (J/mol*K)
    H° = standard enthalpy (kJ/mol)
    S° = standard entropy (J/mol*K)
    t = temperature (K) / 1000.

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Temperature (K) 298. - 1000.
A 143.0480
B 7.600362
C 1.530575
D -0.538376
E -0.020638
F -847.2307
G 392.5973
H -804.1648
ReferenceChase, 1998
Comment Data last reviewed in December, 1967

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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil407.95KN/ANeff and Hickman, 1955Uncertainty assigned by TRC = 1. K; not certain that this was measured; TRC
Quantity Value Units Method Reference Comment
Tfus248.64KN/ANeff and Hickman, 1955Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc639.1KN/ATeja and Anselme, 1990Uncertainty assigned by TRC = 0.6 K; TRC
Quantity Value Units Method Reference Comment
rhoc3.01mol/lN/ATeja and Anselme, 1990Uncertainty assigned by TRC = 0.04 mol/l; TRC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
37.5265.N/ALuchinskii, 1966Based on data from 250. - 423. K.; AC
37.9378.N/APike and Foster, 1959Based on data from 363. - 415. K.; AC
39.8335.ISch«65533»fer and Zeppernick, 1953Based on data from 313. - 357. K.; AC

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
249.93 - 423.4.849691990.2352.0Luchinskii, 1966, 2Coefficents calculated by NIST from author's data.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction 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

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

4Ethanol (l) + Titanium tetrachloride (l) = titanium(4+) ethanolate (l) + 4(Hydrogen chloride bullet 51.3Water) (solution)

By formula: 4C2H6O (l) + Cl4Ti (l) = C8H20O4Ti (l) + 4(HCl bullet 51.3H2O) (solution)

Quantity Value Units Method Reference Comment
Deltar-205.4 ± 4.2kJ/molRSCBradley and Hillyer, 1966Please also see Pedley and Rylance, 1977.

4Ethanol (l) + Titanium tetrachloride (l) = titanium(4+) ethanolate (l) + 4Hydrogen chloride (g)

By formula: 4C2H6O (l) + Cl4Ti (l) = C8H20O4Ti (l) + 4HCl (g)

Quantity Value Units Method Reference Comment
Deltar81.6 ± 0.4kJ/molRSCBradley and Hillyer, 1966Please also see Pedley and Rylance, 1977.

Gas phase ion energetics 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:
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

Electron affinity determinations

EA (eV) Method Reference Comment
2.88 ± 0.15NBIEMathur, Rothe, et al., 1979B

Ionization energy determinations

IE (eV) Method Reference Comment
11.5PEBancroft, Pellach, et al., 1982LBLHLM
11.65 ± 0.15EIKiser, Dillard, et al., 1969RDSH
11.69PEBancroft, Pellach, et al., 1982Vertical value; LBLHLM
11.76PEEgdell and Orchard, 1978Vertical value; LLK
11.70PEBurroughs, Evans, et al., 1974Vertical value; LLK
11.7PEGreen, Green, et al., 1970Vertical value; RDSH
11.78 ± 0.04PECox, Evans, et al., 1970Vertical value; RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
TiCl+20.6 ± 0.3?EIKiser, Dillard, et al., 1969RDSH
TiCl2+16.7 ± 0.3?EIKiser, Dillard, et al., 1969RDSH
TiCl3+13.3 ± 0.3ClEIKiser, Dillard, et al., 1969RDSH
Ti+25.0 ± 0.34ClEIKiser, Dillard, et al., 1969RDSH

Mass spectrum (electron ionization)

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Chemical Concepts
NIST MS number 157634

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Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), NIST Free Links, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Takehiko Shimanouchi

Symmetry:   Td     Symmetry Number sigma = 12


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 Sym str 389  B 388 ia gas 389 gas Estimated from combination bands
e 2 Deg deform 114  B 119 ia gas 114 gas Estimated from combination bands
f2 3 Deg str 498  C 498.5 gas 498 gas
f2 4 Deg deform 136  C 136 gas 136 gas

Source: Shimanouchi, 1972

Notes

iaInactive
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Cox, Wagman, et al., 1984
Cox, J.D.; Wagman, D.D.; Medvedev, V.A., CODATA Key Values for Thermodynamics, Hemisphere Publishing Corp., New York, 1984, 1. [all data]

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Neff and Hickman, 1955
Neff, J.A.; Hickman, J.B., Total Pressure of Certain Binary Liquid Mixtures, J. Phys. Chem., 1955, 59, 42-5. [all data]

Teja and Anselme, 1990
Teja, A.S.; Anselme, M.J., The critical properties of thermally stable and unstable fluids. II. 1986 results, AIChE Symp. Ser., 1990, 86, 279, 122-7. [all data]

Luchinskii, 1966
Luchinskii, G.P., Zh. Fiz. Khim., 1966, 40, 3, 593. [all data]

Pike and Foster, 1959
Pike, F.P.; Foster, C.T., Vapor Pressure and Boiling Point of Titanium Tetrachloride., J. Chem. Eng. Data, 1959, 4, 4, 305-306, https://doi.org/10.1021/je60004a006 . [all data]

Sch«65533»fer and Zeppernick, 1953
Sch«65533»fer, Harald; Zeppernick, Friedrich, Die S«65533»ttigungsdrucke «65533»ber fl«65533»ssigem Titan(IV)-chlorid, Z. Anorg. Allg. Chem., 1953, 272, 5-6, 274-278, https://doi.org/10.1002/zaac.19532720506 . [all data]

Luchinskii, 1966, 2
Luchinskii, G.P., Physico-Chemical Study of Titanium Halides. 1. Parameters of Phase Transitions of Titanium Tetrachloride, Zh. Fiz. Khim., 1966, 40, 593-598. [all data]

Bradley and Hillyer, 1966
Bradley, D.C.; Hillyer, M.J., Trans. Faraday Soc., 1966, 62, 2367. [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]

Mathur, Rothe, et al., 1979
Mathur, E.P.; Rothe, E.W.; Reck, G.P., Negative ions from the reactions of alkalis with SnCl4, GeCl4, and TiCl4, Int. J. Mass Spectrom. Ion Phys., 1979, 31, 77. [all data]

Bancroft, Pellach, et al., 1982
Bancroft, G.M.; Pellach, E.; Tse, J.S., High resolution HeI and HeII photoelectron spectra of TiCl4, SnCl4, and (CH3)4Sn, Inorg. Chem., 1982, 21, 2950. [all data]

Kiser, Dillard, et al., 1969
Kiser, R.W.; Dillard, J.G.; Dugger, D.L., Mass spectrometry of inorganic halides, Advan. Chem. Ser., 1969, 72, 153. [all data]

Egdell and Orchard, 1978
Egdell, R.G.; Orchard, A.F., Photoelectron spectra of the group IVA halides, J. Chem. Soc. Faraday Trans. 2, 1978, 74, 485. [all data]

Burroughs, Evans, et al., 1974
Burroughs, P.; Evans, S.; Hamnett, A.; Orchard, A.F.; Richardson, N.V., He-I photoelectron spectra of some d (0) transition metal compounds, J. Chem. Soc. Faraday Trans. 2, 1974, 70, 1895. [all data]

Green, Green, et al., 1970
Green, J.C.; Green, M.L.H.; Joachim, P.J.; Orchard, A.F.; Turner, D.W., A study of the bonding in the group IV tetrahalides by photoelectron spectroscopy, Phil. Trans. Roy. Soc. (London), 1970, A268, III. [all data]

Cox, Evans, et al., 1970
Cox, P.A.; Evans, S.; Hamnett, A.; Orchard, A.F., The helium-(I) photoelectron spectrum of vanadium tetrachloride, Chem. Phys. Lett., 1970, 7, 414. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume II, J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, NIST Free Links, References