Thiophosphoryl chloride
- Formula: Cl3PS
- Molecular weight: 169.398
- IUPAC Standard InChIKey: WQYSXVGEZYESBR-UHFFFAOYSA-N
- CAS Registry Number: 3982-91-0
- 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: thiophosphoryl trichloride
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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 |
---|---|---|---|---|---|
ΔfH°gas | -90.999 | kcal/mol | Review | Chase, 1998 | Data last reviewed in September, 1962 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 80.607 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in September, 1962 |
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) | 298. to 6000. |
---|---|
A | 25.21121 |
B | 0.526950 |
C | -0.142157 |
D | 0.012098 |
E | -0.353731 |
F | -99.72500 |
G | 108.9750 |
H | -91.00010 |
Reference | Chase, 1998 |
Comment | Data last reviewed in September, 1962 |
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.
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (atm)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
254.9 to 397. | 4.35107 | 1553.827 | -39.972 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
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: John E. Bartmess
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
+
= Cl4PS-
By formula: Cl- + Cl3PS = Cl4PS-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.80 ± 0.96 | kcal/mol | CIDT | Check, Lobring, et al., 2003 | gas phase |
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 by: Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.71 ± 0.03 | PE | Vilesov, Lopatin, et al., 1974 | |
9.71 ± 0.003 | PE | Vovna, Lopatin, et al., 1973 | |
10.15 | PE | Zverev, Vilesov, et al., 1975 | Vertical value |
10.15 | PE | Vovna, Lopatin, et al., 1974 | Vertical value |
10.11 | PE | Berkosky, Ellison, et al., 1973 | Vertical value |
10.13 ± 0.03 | PE | Cox, Evans, et al., 1972 | Vertical value |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Check, Lobring, et al., 2003
Check, C.E.; Lobring, K.C.; Keating, P.R.; Gilbert, T.M.; Sunderlin, L.S.,
Effect of substituents on the strength of hypervalent phosphorus-halogen bonds,
J. Phys. Chem. A, 2003, 107, 42, 8961-8967, https://doi.org/10.1021/jp030287x
. [all data]
Vilesov, Lopatin, et al., 1974
Vilesov, F.I.; Lopatin, S.N.; Vovna, V.I.; Paetzold, R.; Niendorf, K.,
Untersuchungen an molekulkomplexen. 3. Mitteilung: Zusammenhang zwischen der ionisierungsenergie von R1R2R3PS-molekulen und der stabilitat ihrer molekulkomplexe mit jod,
Z. Phys. Chem. (Leipzig), 1974, 255, 661. [all data]
Vovna, Lopatin, et al., 1973
Vovna, V.I.; Lopatin, S.N.; Pettsold, R.; Vilesov, F.I.; Akopyan, M.E.,
Photoelectron spectra of thiophosphorylchloride and some of its aminosubstituted derivatives,
Opt. Spectrosc., 1973, 34, 501, In original 868. [all data]
Zverev, Vilesov, et al., 1975
Zverev, V.V.; Vilesov, F.I.; Vovna, V.I.; Lopatin, S.N.; Kitaev, Y.P.,
Photoelectron spectra,
Izv. Akad. Nauk SSSR, Ser. Khim., 1975, 1975, 1051. [all data]
Vovna, Lopatin, et al., 1974
Vovna, V.I.; Lopatin, S.N.; Pettsold, R.; Vilesov, F.I.; Akopyan, M.E.,
Photoelectron spectra of a number of substitution products of thiophosphoryl chloride,
Opt. Spectrosc., 1974, 36, 99. [all data]
Berkosky, Ellison, et al., 1973
Berkosky, J.L.; Ellison, F.O.; Lee, T.H.; Rabalais, J.W.,
Model for calculating spin-orbit interactions with applications to photoelectron spectroscopy,
J. Chem. Phys., 1973, 59, 5342. [all data]
Cox, Evans, et al., 1972
Cox, P.A.; Evans, S.; Orchard, A.F.; Richardson, N.V.; Roberts, P.J.,
Simple quantitative molecular orbital methods used in connection with photoelectron spectroscopy,
Faraday Discuss. Chem. Soc., 1972, 54, 26. [all data]
Notes
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- Symbols used in this document:
S°gas,1 bar Entropy of gas at standard conditions (1 bar) ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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