Phosphorus oxychloride
- Formula: Cl3OP
- Molecular weight: 153.332
- IUPAC Standard InChI: InChI=1S/Cl3OP/c1-5(2,3)4
- IUPAC Standard InChIKey: XHXFXVLFKHQFAL-UHFFFAOYSA-N
- CAS Registry Number: 10025-87-3
- 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: Phosphoryl chloride; Phosphoric chloride; Phosphoric trichloride; Phosphorus chloride oxide (POCl3); Phosphorus oxide trichloride; Phosphorus oxytrichloride; Phosphoryl trichloride; Trichlorophosphine oxide; Trichlorophosphorus oxide; POCl3; Phosphorus(V) trichloride oxide; Phosphorous oxychloride; Phosphorus oxide chloride; Fosforoxychlorid; Oxychlorid fosforecny; UN 1810; OPCl3; Phosphoroxychloride
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Reaction thermochemistry data
Go To: Top, 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.
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
+
= Cl4OP-
By formula: Cl- + Cl3OP = Cl4OP-
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 43.1 ± 5.0 | kJ/mol | CIDT | Check, Lobring, et al., 2003 | gas phase |
Gas phase ion energetics data
Go To: Top, Reaction 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:
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
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| IE (evaluated) | 11.5 ± 0.1 | eV | N/A | N/A | L |
Electron affinity determinations
| EA (eV) | Method | Reference | Comment |
|---|---|---|---|
| 1.41 ± 0.20 | NBIE | Mathur, Rothe, et al., 1976 | B |
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 11.36 ± 0.02 | PE | Bunzli, Frost, et al., 1973 | LLK |
| 11.58 ± 0.05 | PE | Basset and Lloyd, 1972 | LLK |
| 11.4 ± 0.3 | EI | Kiser, Dillard, et al., 1969 | RDSH |
| 13.1 ± 0.2 | EI | Halmann and Klein, 1964 | RDSH |
| 11.89 | PE | Chattorpadhyay, Findley, et al., 1981 | Vertical value; LLK |
| 11.89 ± 0.02 | PE | Gan, Peel, et al., 1977 | Vertical value; LLK |
| 11.49 | PE | Vovna, Lopatin, et al., 1975 | Vertical value; LLK |
| 11.89 ± 0.03 | PE | Cox, Evans, et al., 1972 | Vertical value; LLK |
| 12.0 | PE | Betteridge, Thompson, et al., 1972 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| Cl+ | 19. ± 1. | ? | EI | Halmann and Klein, 1964 | RDSH |
| POCl+ | 15.6 ± 0.3 | ? | EI | Kiser, Dillard, et al., 1969 | RDSH |
| PCl+ | 20.2 ± 0.4 | ? | EI | Kiser, Dillard, et al., 1969 | RDSH |
| PCl+ | 17. ± 1. | ? | EI | Halmann and Klein, 1964 | RDSH |
| POCl2+ | 12.8 ± 0.3 | Cl | EI | Kiser, Dillard, et al., 1969 | RDSH |
| POCl2+ | 13.3 ± 0.2 | Cl | EI | Halmann and Klein, 1964 | RDSH |
| PCl2+ | 13.3 ± 0.5 | ? | EI | Halmann and Klein, 1964 | RDSH |
| PCl3+ | 12.3 ± 0.5 | O | EI | Halmann and Klein, 1964 | RDSH |
| O+ | 13. ± 2. | ? | EI | Halmann and Klein, 1964 | RDSH |
| PO+ | 16.6 ± 0.4 | ? | EI | Kiser, Dillard, et al., 1969 | RDSH |
| PO+ | 14.5 ± 0.5 | ? | EI | Halmann and Klein, 1964 | RDSH |
| P+ | 28.1 ± 0.5 | ? | EI | Kiser, Dillard, et al., 1969 | RDSH |
| P+ | 21.4 | ? | EI | Halmann and Klein, 1964 | RDSH |
References
Go To: Top, Reaction 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.
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]
Mathur, Rothe, et al., 1976
Mathur, B.P.; Rothe, E.W.; Tang, S.Y.; Reck, G.,
Negative ions from phosphorus halides due to cesium charge exchange,
J. Chem. Phys., 1976, 64, 565. [all data]
Bunzli, Frost, et al., 1973
Bunzli, J.C.; Frost, D.C.; McDowell, C.A.,
Photoelectron spectra of phosphoryl and thioophosphoryl ch;prodes and bromides,
J. Electron Spectrosc. Relat. Phenom., 1973, 1, 481. [all data]
Basset and Lloyd, 1972
Basset, P.J.; Lloyd, D.R.,
Photoelectron spectra of halides. Part III. Trifluorides and oxide trifluorides of nitrogen and phosphorus, and phosphorus oxide trichloride,
J. Chem. Soc. Dalton Trans., 1972, 248. [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]
Halmann and Klein, 1964
Halmann, M.; Klein, Y.,
Electron-impact spectroscopy of phosphorus compounds. Part III. Positive- andnegative-ion formation from phosphorus trichloride and phosphoryl chloride,
J. Chem. Soc., 1964, 4324. [all data]
Chattorpadhyay, Findley, et al., 1981
Chattorpadhyay, S.; Findley, G.L.; McGlynn, S.P.,
Photoelectron spectroscopy of phosphites and phosphates,
J. Electron Spectrosc. Relat. Phenom., 1981, 24, 27. [all data]
Gan, Peel, et al., 1977
Gan, T.H.; Peel, J.B.; Willett, G.D.,
Comparison of He I and He II photoelectron spectra of phosphoryl chloride,
Chem. Phys. Lett., 1977, 48, 483. [all data]
Vovna, Lopatin, et al., 1975
Vovna, V.I.; Lopatin, S.N.; Pettsol'd, R.; Vilesov, F.I.,
Photoelectron spectra and electronic structure of some phosphoryl compounds,
Khim. Vys. Energ., 1975, 9, 9. [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]
Betteridge, Thompson, et al., 1972
Betteridge, D.; Thompson, M.; Baker, A.D.; Kemp, N.R.,
Photoelectron spectra of phosphorus halides, alkyl phosphites and phosphates, organophosphorus pesticides, and related compounds,
Anal. Chem., 1972, 44, 2005. [all data]
Notes
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy EA Electron affinity IE (evaluated) Recommended ionization energy ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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