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Dibenzo(a,i)pyrene

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Phase change data

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tfus556.8KN/ACasellato, Vecchi, et al., 1973Uncertainty assigned by TRC = 0.1 K; TRC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
548.0.00007Buckingham and Donaghy, 1982BS

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
27.87556.8Acree, 1991AC

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

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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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference Comment
6.95PEClar and Schmidt, 1979LLK
7.07 ± 0.04PEBoschi, Clar, et al., 1974LLK
7.30CTSBriegleb, 1964RDSH
7.06CTSMatsen, 1956RDSH

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.
Origin NIST Mass Spectrometry Data Center, 1998.
NIST MS number 292046

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.


Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedOV-101270.3526.Grimmer and Böhnke, 1976N2, Gas Chrom Q (100-120 mesh); Column length: 10. m
PackedOV-101270.3526.Grimmer and Böhnke, 1975Gas Chrom Q; Column length: 10. m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillarySE-523570.Beernaert, 1979He, 50. C @ 5. min, 6. K/min; Column length: 33.3 m; Column diameter: 0.50 mm; Tend: 320. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
PackedOV-1013526.Kaliszan and Lamparczyk, 1978Program: not specified

Lee's RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5556.47Marynowski, Pieta, et al., 200460. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 35. C; Tend: 300. C
CapillaryDB-5MS557.2Sauvain and Duc, 200430. m/0.25 mm/0.25 «mu»m, 60. C @ 3. min, 5. K/min, 320. C @ 20. min
CapillaryDB-5MS560.34Chen, Keeran, et al., 200230. m/0.25 mm/0.5 «mu»m, 40. C @ 1. min, 4. K/min; Tend: 310. C

Lee's RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-5MS556.32Wang, Li, et al., 200730. m/0.25 mm/0.25 «mu»m, He; Program: 60C(2min) => 6C/min => 258C => 2C/min => 300C(4min)
CapillaryHP-5MS556.32Wang, Li, et al., 2007, 230. m/0.25 mm/0.25 «mu»m, He; Program: not specified
CapillaryHP-5MS556.47Wang, Li, et al., 2007, 230. m/0.25 mm/0.25 «mu»m, He; Program: not specified
CapillaryDB-5586.4Lundstedt, Haglund, et al., 200330. m/0.25 mm/0.25 «mu»m; Program: not specified
Capillary5 % Phenyl methyl siloxane556.47Allen J.O., Durant J.L., et al., 1998Program: not specified
CapillarySE-52558.11Shlyakhov, 1984Program: not specified

References

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

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

Casellato, Vecchi, et al., 1973
Casellato, F.; Vecchi, C.; Girell, A., Differential calorimetric study of polycyclic aromatic hydrocarbons, Thermochim. Acta, 1973, 6, 4, 361, https://doi.org/10.1016/0040-6031(73)87003-0 . [all data]

Buckingham and Donaghy, 1982
Buckingham, J.; Donaghy, S.M., Dictionary of Organic Compounds: Fifth Edition, Chapman and Hall, New York, 1982, 1. [all data]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]

Clar and Schmidt, 1979
Clar, E.; Schmidt, W., Correlations between photoelectron and UV absorption spectra of polycyclic hydrocarbons. The pyrene series, Tetrahedron, 1979, 35, 1027. [all data]

Boschi, Clar, et al., 1974
Boschi, R.; Clar, E.; Schmidt, W., Photoelectron spectra of polynuclear aromatics. III. The effect of nonplanarity in sterically overcrowded aromatic hydrocarbons, J. Chem. Phys., 1974, 60, 4406. [all data]

Briegleb, 1964
Briegleb, G., Electron affinity of organic molecules, Angew. Chem. Intern. Ed., 1964, 3, 617. [all data]

Matsen, 1956
Matsen, F.A., Electron affinities, methyl affinities, and ionization energies of condensed ring aromatic hydrocarbons, J. Chem. Phys., 1956, 24, 602. [all data]

Grimmer and Böhnke, 1976
Grimmer, G.; Böhnke, H., Anreicherung und gas-chromatographische Profil-Analyse der polycyclischen aromatischen Kohlenwasserstoffe in Schmieröl, Chromatographia, 1976, 9, 1, 30-40, https://doi.org/10.1007/BF02270595 . [all data]

Grimmer and Böhnke, 1975
Grimmer, G.; Böhnke, H., Polycyclic aromatic hydrocarbon profile analysis of high-protein foods, oils, and fats by gas chromatography, J. Ass. Offic. Anal. Chem, 1975, 58, 4, 725-733. [all data]

Beernaert, 1979
Beernaert, H., Gas Chromatographic Analysis of Polyclylic Aromatic Hydrocarbons, J. Chromatogr., 1979, 173, 1, 109-118, https://doi.org/10.1016/S0021-9673(01)80450-7 . [all data]

Kaliszan and Lamparczyk, 1978
Kaliszan, R.; Lamparczyk, H., A Relationship between the Connectivity Indices and Retention Indices of Polycyclic Aromatic Hydrocarbons, J. Chromatogr. Sci., 1978, 16, 6, 246-248, https://doi.org/10.1093/chromsci/16.6.246 . [all data]

Marynowski, Pieta, et al., 2004
Marynowski, L.; Pieta, M.; Janeczek, J., Composition and source of polycyclic aromatic compounds in deposited dust from selected sites around the Upper Silesia, Poland, Geol. Q., 2004, 48, 2, 169-180. [all data]

Sauvain and Duc, 2004
Sauvain, J.-J.; Duc, T.V., Approaches to identifying and quantifying polycyclic aromatic hydrocarbons of molecular weight 302 in diesel particulates, J. Sep. Sci., 2004, 27, 1-2, 78-88, https://doi.org/10.1002/jssc.200301620 . [all data]

Chen, Keeran, et al., 2002
Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental ScienceEngineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11. [all data]

Wang, Li, et al., 2007
Wang, Z.; Li, K.; Lambert, P.; Yang, C., Identification, characterization and quantitation of pyrogenic polycylic aromatic hydrocarbons and other organic compounds in tire fire products, J. Chromatogr. A, 2007, 1139, 1, 14-26, https://doi.org/10.1016/j.chroma.2006.10.085 . [all data]

Wang, Li, et al., 2007, 2
Wang, Z.; Li, K.; Lambert, P.; Brown, C.E.; Yang, C.; Hollebone, B.P., Identification and characterization of polycyclic aromatic compounds in tire fire products and differentiation of pyrogenic PAHs from petrogenic PAHs in Proceedings of the 30th Arctic and Marine Oilspill (AMOP) Technical Seminar. Vol.1, 2007, 61-85. [all data]

Lundstedt, Haglund, et al., 2003
Lundstedt, S.; Haglund, P.; Öberg, L., Degradation and formation of polycyclic aromatic compounds during bioslurry treatment of an aged gasworks soil, Environ. Toxicol. Chem., 2003, 22, 7, 1413-1420, https://doi.org/10.1002/etc.5620220701 . [all data]

Allen J.O., Durant J.L., et al., 1998
Allen J.O.; Durant J.L.; Dookeran N.M.; Taghizadeh K.; Plummer E.F.; Lafleur A.L.; Sarofim A.F.; Smith K.A., Measurement of C24H14 polycyclic aromatic hydrocarbons associated with a size-segregated urban aerosol, Environ. Sci. Technol., 1998, 32, 13, 1928-1932, https://doi.org/10.1021/es970919r . [all data]

Shlyakhov, 1984
Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221. [all data]


Notes

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References