phosphoryl tribromide
- Formula: Br3OP
- Molecular weight: 286.685
- IUPAC Standard InChI: InChI=1S/Br3OP/c1-5(2,3)4
- IUPAC Standard InChIKey: UXCDUFKZSUBXGM-UHFFFAOYSA-N
- CAS Registry Number: 7789-59-5
- 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: Phosphorus tribromide oxide
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, 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 | -406.02 | kJ/mol | Review | Chase, 1998 | Data last reviewed in December, 1963 |
| Quantity | Value | Units | Method | Reference | Comment |
| S°gas,1 bar | 359.69 | J/mol*K | Review | Chase, 1998 | Data last reviewed in December, 1963 |
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) | 298. to 6000. |
|---|---|
| A | 102.3063 |
| B | 4.716206 |
| C | -1.245641 |
| D | 0.104607 |
| E | -1.276853 |
| F | -441.0020 |
| G | 474.9593 |
| H | -406.0225 |
| Reference | Chase, 1998 |
| Comment | Data last reviewed in December, 1963 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Vibrational and/or electronic energy levels, References, Notes
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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.75 ± 0.02 | PE | Bunzli, Frost, et al., 1973 | LLK |
| 10.99 | PE | Berkosky, Ellison, et al., 1973 | Vertical value; LLK |
| 11.03 ± 0.03 | PE | Cox, Evans, et al., 1972 | Vertical value; LLK |
Vibrational and/or electronic energy levels
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.
Data compiled by: Takehiko Shimanouchi
Symmetry: C3ν Symmetry Number σ = 3
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a1 | 1 | PO str | 1261 | D | 1261 | liq. | ||||
| a1 | 2 | PBr3 s-str | 340 | D | 340 | liq. | ||||
| a1 | 3 | PBr3 s-deform | 173 | D | 173 | liq. | ||||
| e | 4 | PBr3 d-str | 488 | D | 488 | liq. | ||||
| e | 5 | PO bend | 267 | D | 267 | liq. | ||||
| e | 6 | PBr3 d-deform | 118 | D | 118 | liq. | ||||
Source: Shimanouchi, 1972
Notes
| D | 6~15 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, 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]
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]
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]
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, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References
- 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 - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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