Dibenzo-p-dioxin

Data at NIST subscription sites:

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.


Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics 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
Δfgas-59.2 ± 4.4kJ/molCcbLuk'yanova, Kolesov, et al., 1997ALS
Δfgas-59.2 ± 4.4kJ/molCcbLuk'yanova, Kolesov, et al., 1997ALS
Δfgas-59.2kJ/molN/ALuk'yanova, Kolesov, et al., 1997Value computed using ΔfHsolid° value of -148.7±4.4 kj/mol from Luk'yanova, Kolesov, et al., 1997 and ΔsubH° value of 89.5 kj/mol from Luk'yanova, Kolesov, et al., 1997.; DRB

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
45.2150.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
64.38100.
89.83150.
119.08200.
164.70273.15
180.2 ± 3.0298.15
181.38300.
239.19400.
287.19500.
325.45600.
355.90700.
380.43800.
400.49900.
417.091000.
430.971100.
442.671200.
452.591300.
461.061400.
468.331500.

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics 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
Δfsolid-148.7 ± 4.4kJ/molCcbLuk'yanova, Kolesov, et al., 1997 
Δfsolid-148.7 ± 4.4kJ/molCcbLuk'yanova, Kolesov, et al., 1997 
Quantity Value Units Method Reference Comment
Δcsolid-5716.7 ± 4.1kJ/molCcbLuk'yanova, Kolesov, et al., 1997Corresponding Δfsolid = -148.7 kJ/mol (simple calculation by NIST; no Washburn corrections)
Δcsolid-5716.7 ± 4.1kJ/molCcbLuk'yanova, Kolesov, et al., 1997Corresponding Δfsolid = -148.7 kJ/mol (simple calculation by NIST; no Washburn corrections)

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Gas phase ion energetics 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
Δsub91.5 ± 0.8kJ/molCPimenova, Melkhanova, et al., 2002AC
Δsub89.6 ± 0.7kJ/molCKolesov, Dorofeeva, et al., 1999AC
Δsub89.5kJ/molN/ALuk'yanova, Kolesov, et al., 1997DRB

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
93.6 ± 1.2318.MELi, Shibata, et al., 2004Based on data from 303. - 333. K.; AC
89.55 ± 0.72318.CLuk'yanova, Kolesov, et al., 1997ALS
89.55318.CLuk'yanova, Kolesov, et al., 1997ALS
89.6 ± 0.7318.CLuk'yanova, Kolesov, et al., 1997, 2AC
92.3318.TRordorf, 1989Based on data from 303. - 333. K. See also Rordorf, 1986, 2.; AC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
23.2395.7Rordorf, 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:


Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, 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 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

Quantity Value Units Method Reference Comment
IE (evaluated)7.598 ± 0.002eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
7.598 ± 0.002LSZimmermann, Boesl, et al., 1995LL
7.5PEColonna, Distefano, et al., 1978LLK
8.10 ± 0.03EINounou, 1966RDSH
7.7CTSKuboyama, 1964RDSH
7.78 ± 0.05PEColonna, Distefano, et al., 1978Vertical value; LLK

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.

Mass spectrum
For Zoom
1.) Enter the desired X axis range (e.g., 100, 200)
2.) Check here for automatic Y scaling
3.) Press here to zoom

Additional Data

View image of digitized spectrum (can be printed in landscape orientation).

Due to licensing restrictions, this spectrum cannot be downloaded.

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, Gas phase ion energetics 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]

Zimmermann, Boesl, et al., 1995
Zimmermann, R.; Boesl, U.; Lenoir, D.; Kettrup, A.; Grebner, T.L.; Neusser, H.J., The ionization energies of polychlorinated dibenzo-p-dioxins: new experimental results and theoretical studies, Int. J. Mass Spectrom. Ion Processes, 1995, 145, 97. [all data]

Colonna, Distefano, et al., 1978
Colonna, F.P.; Distefano, G.; Galasso, V.; Irgolic, K.J.; King, C.E.; Pappalardo, G.C., The conformation, uv-absorption spectra and photoelectron spectra of phenoxachalcogenins, J. Organometal. Chem., 1978, 146, 235. [all data]

Nounou, 1966
Nounou, P., Etude des composes aromatiques par spectrometrie de masse. I. Mesure des potentials d'ionisation et d'apparition par la methode du potential retardateur et interpretation des courbes d'ionisation differentielle, J. Chim. Phys., 1966, 63, 994. [all data]

Kuboyama, 1964
Kuboyama, A., Molecular complexes and their spectra. XVII.The iodine and the chloranil complexes with thianthrene analogs, J. Am. Chem. Soc., 1964, 86, 164. [all data]


Notes

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