Phosphorus oxychloride
- Formula: Cl3OP
- Molecular weight: 153.332
- 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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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 | -133.80 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1962 |
Quantity | Value | Units | Method | Reference | Comment |
S°gas,1 bar | 77.784 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in June, 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 1000. | 1000. to 6000. |
---|---|---|
A | 17.94360 | 25.68731 |
B | 18.49070 | 0.084316 |
C | -17.04220 | -0.017487 |
D | 5.704460 | 0.001234 |
E | -0.159916 | -0.824835 |
F | -140.3690 | -143.8240 |
G | 93.79391 | 105.2570 |
H | -133.8000 | -133.8000 |
Reference | Chase, 1998 | Chase, 1998 |
Comment | Data last reviewed in June, 1962 | Data last reviewed in June, 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.
Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tfus | 274.2 | K | N/A | Witschonke, 1954 | Uncertainty assigned by TRC = 0.15 K; TRC |
Tfus | 274.35 | K | N/A | Witschonke, 1954 | Uncertainty assigned by TRC = 0.1 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 601. | K | N/A | Sladkov and Parusova, 1977 | Uncertainty assigned by TRC = 4. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 48.95 | atm | N/A | Sladkov and Parusova, 1977 | Uncertainty assigned by TRC = 0.49 atm; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.276 | l/mol | N/A | Sladkov and Parusova, 1977 | Uncertainty assigned by TRC = 0.005 l/mol; From Abstract; TRC |
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 |
---|---|---|---|---|---|
275. to 378.3 | 4.27595 | 1445.959 | -40.119 | 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
+
= Cl4OP-
By formula: Cl- + Cl3OP = Cl4OP-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.3 ± 1.2 | kcal/mol | CIDT | Check, Lobring, et al., 2003 | gas phase |
Vibrational and/or electronic energy levels
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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: Takehiko Shimanouchi
Symmetry: C2 Symmetry Number σ = 2
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
a1 | 1 | PO str | 1322 | C | 1321.5 | gas | ||||
a1 | 2 | PCl3 s-str | 481 | C | 480.5 | gas | ||||
a1 | 3 | PCl3 s-deform | 266 | C | 265.5 | gas | ||||
e | 4 | PCl3 d-str | 590 | C | 589.5 | gas | ||||
e | 5 | PO bend | 333 | C | 332.5 | gas | ||||
e | 6 | PCl3 d-deform | 187 | C | 187.0 | gas | ||||
Source: Shimanouchi, 1972
Notes
C | 3~6 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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]
Witschonke, 1954
Witschonke, C.R.,
Freezing point and purity data for some organic compounds,
Anal. Chem., 1954, 26, 562-4. [all data]
Sladkov and Parusova, 1977
Sladkov, I.B.; Parusova, N.D.,
Russ. J. Phys. Chem. (Engl. Transl.), 1977, 51, 319. [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]
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
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- Symbols used in this document:
Pc Critical pressure S°gas,1 bar Entropy of gas at standard conditions (1 bar) Tc Critical temperature Tfus Fusion (melting) point Vc Critical volume 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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