Chlorine dioxide

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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
Δfgas25.000kcal/molReviewChase, 1998Data last reviewed in December, 1992
Quantity Value Units Method Reference Comment
gas,1 bar61.477cal/mol*KReviewChase, 1998Data last reviewed in December, 1992

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 5.76594913.72680
B 19.364000.289913
C -17.64030-0.025442
D 5.8661600.001877
E -0.008018-0.662931
F 22.5370019.05120
G 63.3691975.26131
H 25.0000025.00000
ReferenceChase, 1998Chase, 1998
Comment Data last reviewed in December, 1992 Data last reviewed in December, 1992

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
214. to 284.33.32722644.581-90.46Stull, 1947Coefficents calculated by NIST from author's data.

Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/(kg*bar)) d(ln(kH))/d(1/T) (K) Method Reference Comment
1.03300.LN/AThe parameterization given by missing citation (parameters A, B, C) doesn't fit the data in the same paper for this substance. Therefore the parameteriztaion of the solubility data (X1) was recalculated.
0.843400.XN/A 
1.03300.LN/A 

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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to ClO2+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)10.33 ± 0.02eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.33 ± 0.02PIFlesch, Ruhl, et al., 1993LL
10.345 ± 0.005PEFlesch, Ruhl, et al., 1993LL
10.52 ± 0.06EIAlekseev, Zyubina, et al., 1989LL
10.77 ± 0.10EIBaluev, Nikitina, et al., 1980LLK
10.36 ± 0.02PECornford, Frost, et al., 1971LLK
10.7 ± 0.1EIFisher, 1967RDSH
10.5 ± 0.1PECornford, Frost, et al., 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
ClO+13.45 ± 0.04OPIFlesch, Ruhl, et al., 1993LL
ClO+13.55 ± 0.08OEIBaluev, Nikitina, et al., 1980LLK
ClO+13.5 ± 0.1OEIFisher, 1967RDSH

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Henry's Law 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.

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]

Flesch, Ruhl, et al., 1993
Flesch, R.; Ruhl, E.; Hottmann, K.; Baumgartel, H., Photoabsorption and photoionization of chlorine dioxide, J. Phys. Chem., 1993, 97, 837. [all data]

Alekseev, Zyubina, et al., 1989
Alekseev, V.I.; Zyubina, T.S.; Zyubin, A.S.; Baluev, A.V., Mass-spectrometric and quantum-chemical investigation of thermochemical characteristics of chlorine oxides, J. Am. Chem. Soc., 1989, 2092. [all data]

Baluev, Nikitina, et al., 1980
Baluev, A.V.; Nikitina, Z.K.; Fedorova, L.I.; Rosolovskii, V.Ya., Mass spectrometric investigation of electron-impact induced ionization of chlorine dioxide and chloryl fluoride molecules, Izv. Akad. Nauk SSSR, Ser. Khim., 1980, 1963. [all data]

Cornford, Frost, et al., 1971
Cornford, A.B.; Frost, D.C.; Herring, F.G.; McDowell, C.A., The photoelectron spectrum of the free radical chlorine dioxide, Chem. Phys. Lett., 1971, 10, 345. [all data]

Fisher, 1967
Fisher, I.P., Mass spectrometry study of intermediates in thermal decomposition of perchloric acid and chlorine dioxide, J. Chem. Soc. Faraday Trans., 1967, 63, 684. [all data]

Cornford, Frost, et al., 1972
Cornford, A.B.; Frost, D.C.; Herring, F.G.; McDowell, C.A., Photoelectron spectra of some free radicals, Faraday Discuss. Chem. Soc., 1972, 54, 56. [all data]


Notes

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