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Phosphorus oxychloride

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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-559.82kJ/molReviewChase, 1998Data last reviewed in June, 1962
Quantity Value Units Method Reference Comment
gas,1 bar325.45J/mol*KReviewChase, 1998Data 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 (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. - 1000.1000. - 6000.
A 75.07602107.4757
B 77.365090.352779
C -71.30456-0.073164
D 23.867460.005165
E -0.669089-3.451110
F -587.3039-601.7596
G 392.4337440.3953
H -559.8192-559.8192
ReferenceChase, 1998Chase, 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, Kenneth Kroenlein director

Quantity Value Units Method Reference Comment
Tfus274.2KN/AWitschonke, 1954Uncertainty assigned by TRC = 0.15 K; TRC
Tfus274.35KN/AWitschonke, 1954Uncertainty assigned by TRC = 0.1 K; TRC
Quantity Value Units Method Reference Comment
Tc601.KN/ASladkov and Parusova, 1977Uncertainty assigned by TRC = 4. K; TRC
Quantity Value Units Method Reference Comment
Pc49.60barN/ASladkov and Parusova, 1977Uncertainty assigned by TRC = 0.50 bar; TRC
Quantity Value Units Method Reference Comment
Vc0.276l/molN/ASladkov and Parusova, 1977Uncertainty assigned by TRC = 0.005 l/mol; From Abstract; TRC

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
275. - 378.34.281661445.959-40.119Stull, 1947Coefficents calculated by NIST from author's data.

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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

Chlorine anion + Phosphorus oxychloride = Cl4OP-

By formula: Cl- + Cl3OP = Cl4OP-

Quantity Value Units Method Reference Comment
Deltar43.1 ± 5.0kJ/molCIDTCheck, Lobring, et al., 2003gas phase

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.
NIST MS number 4953

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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 sigma = 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

C3~6 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), 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

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