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Dibenzo-p-dioxin

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), 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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-14.1 ± 1.1kcal/molCcbLuk'yanova, Kolesov, et al., 1997ALS
Deltafgas-14.1 ± 1.1kcal/molCcbLuk'yanova, Kolesov, et al., 1997ALS
Deltafgas-14.1kcal/molN/ALuk'yanova, Kolesov, et al., 1997Value computed using «DELTA»fHsolid° value of -148.7±4.4 kj/mol from Luk'yanova, Kolesov, et al., 1997 and «DELTA»subH° value of 89.5 kj/mol from Luk'yanova, Kolesov, et al., 1997.; DRB

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
10.8150.Dorofeeva O.V., 1997These S(T) and Cp(T) values were calculated using estimated vibrational frequencies. Thermodynamic functions calculated earlier by [ Shaub, 1982] are lower than selected ones by 8.8-11.2 J/mol*K for S(T) and 0.1-4.0 J/mol*K for Cp(T).; GT
15.39100.
21.47150.
28.461200.
39.364273.15
43.08 ± 0.72298.15
43.351300.
57.168400.
68.640500.
77.784600.
85.062700.
90.925800.
95.719900.
99.6871000.
103.001100.
105.801200.
108.171300.
110.201400.
111.931500.

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafsolid-35.5 ± 1.1kcal/molCcbLuk'yanova, Kolesov, et al., 1997 
Deltafsolid-35.5 ± 1.1kcal/molCcbLuk'yanova, Kolesov, et al., 1997 
Quantity Value Units Method Reference Comment
Deltacsolid-1366.3 ± 0.98kcal/molCcbLuk'yanova, Kolesov, et al., 1997Corresponding «DELTA»fsolid = -35.54 kcal/mol (simple calculation by NIST; no Washburn corrections)
Deltacsolid-1366.3 ± 0.98kcal/molCcbLuk'yanova, Kolesov, et al., 1997Corresponding «DELTA»fsolid = -35.54 kcal/mol (simple calculation by NIST; no Washburn corrections)

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Mass spectrum (electron ionization), 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tfus395.7KN/ARordorf, 1986Uncertainty assigned by TRC = 0.1 K; TRC
Tfus393.05KN/ACullinane and Rees, 1940Uncertainty assigned by TRC = 0.5 K; TRC
Quantity Value Units Method Reference Comment
Deltasub21.9 ± 0.2kcal/molCPimenova, Melkhanova, et al., 2002AC
Deltasub21.4 ± 0.2kcal/molCKolesov, Dorofeeva, et al., 1999AC
Deltasub21.4kcal/molN/ALuk'yanova, Kolesov, et al., 1997DRB

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
22.4 ± 0.29318.MELi, Shibata, et al., 2004Based on data from 303. - 333. K.; AC
21.40 ± 0.17318.CLuk'yanova, Kolesov, et al., 1997ALS
21.40318.CLuk'yanova, Kolesov, et al., 1997ALS
21.4 ± 0.2318.CLuk'yanova, Kolesov, et al., 1997, 2AC
22.1318.TRordorf, 1989Based on data from 303. - 333. K. See also Rordorf, 1986, 2.; AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
5.54395.7Rordorf, 1986, 3AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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: 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.
Origin Japan AIST/NIMC Database- Spectrum MS-IW-1130
NIST MS number 230898

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


References

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

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Luk'yanova, Kolesov, et al., 1997
Luk'yanova, V.A.; Kolesov, V.P.; Avramenko, N.V.; Vorob'eva, V.P.; Golovkov, V.F., Standard enthalpy of formation of dibenzo-p-dioxine, Russ. J. Phys. Chem. (Engl. Transl.), 1997, 71, 338-340, In original 406. [all data]

Dorofeeva O.V., 1997
Dorofeeva O.V., Unpublished results. Thermocenter of Russian Academy of Science, Moscow, 1997. [all data]

Shaub, 1982
Shaub, W.M., Estimated thermodynamic functions for some chlorinated benzenes, phenols and dioxins, Thermochim. Acta, 1982, 58, 11-44. [all data]

Rordorf, 1986
Rordorf, B.F., Proc. 5th Interna. Sympo. on Chlorinated Dioxins and Related Compounds, Bayreuth, 1986. [all data]

Cullinane and Rees, 1940
Cullinane, N.M.; Rees, W.T., Isomorphous relationships of some organic compounds of analogous constitution, Trans. Faraday Soc., 1940, 36, 507. [all data]

Pimenova, Melkhanova, et al., 2002
Pimenova, S.M.; Melkhanova, S.V.; Kolesov, V.P.; Demyanov, P.I.; Fedotov, A.N.; Vorobieva, V.P., Experimental determination of the enthalpy of formation of dibenzo- p-dioxin, The Journal of Chemical Thermodynamics, 2002, 34, 3, 385-390, https://doi.org/10.1006/jcht.2001.0951 . [all data]

Kolesov, Dorofeeva, et al., 1999
Kolesov, Victor P.; Dorofeeva, Olga V.; Iorish, Vladimir S.; Papina, Tatiana S.; Lukyanova, Vera A.; Melkhanova, Svetlana V., Experimental measurements and a group additivity approach for estimating the standard molar enthalpies of formation of dioxins, Mendeleev Communications, 1999, 9, 4, 143-144, https://doi.org/10.1070/MC1999v009n04ABEH001074 . [all data]

Li, Shibata, et al., 2004
Li, Xian-Wei; Shibata, Etsuro; Kasai, Eiki; Nakamura, Takashi, VAPOR PRESSURES AND ENTHALPIES OF SUBLIMATION OF 17 POLYCHLORINATED DIBENZO-p-DIOXINS AND FIVE POLYCHLORINATED DIBENZOFURANS, Environ Toxicol Chem, 2004, 23, 2, 348-808, https://doi.org/10.1897/03-193 . [all data]

Luk'yanova, Kolesov, et al., 1997, 2
Luk'yanova, V.A.; Kolesov, V.P.; Avramenko, N.V.; Vorob'eva, V.P.; Golovkov, V.F., Standard enthalpy of formation of dibenzo-p-dioxin, Zh. Fiz. Khim., 1997, 71, 3, 406. [all data]

Rordorf, 1989
Rordorf, Berchtold F., Prediction of vapor pressures, boiling points and enthalpies of fusion for twenty-nine halogenated dibenzo-p-dioxins and fifty-five dibenzofurans by a vapor pressure correlation method, Chemosphere, 1989, 18, 1-6, 783-788, https://doi.org/10.1016/0045-6535(89)90196-3 . [all data]

Rordorf, 1986, 2
Rordorf, Berchtold F., Thermal properties of dioxins, furans and related compounds, Chemosphere, 1986, 15, 9-12, 1325-1332, https://doi.org/10.1016/0045-6535(86)90407-8 . [all data]

Rordorf, 1986, 3
Rordorf, B.F., , Proceedings of the Fifth International Symposium on Chlorinated Dioxins and Related Compounds (16-19 September), Bayreuth, Germany, 1986. [all data]


Notes

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