期刊
JOURNAL OF CHEMICAL AND ENGINEERING DATA
卷 55, 期 2, 页码 819-825出版社
AMER CHEMICAL SOC
DOI: 10.1021/je900477x
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资金
- Major State Basic Research Development Program of China [2003CB415003]
- Chinese Scholarship Committee [CSC: 2007[3020]]
Accurate physical-chemical properties are of fundamental importance for interpreting and simulating the environmental fate and transport behavior of polycyclic aromatic hydrocarbons (PAHs). A complete set of thermodynamically consistent property data (vapor pressure, aqueous solubility, octanol solubility, octanol-water partition coefficient, octanol-air partition coefficient, and air-water partition coefficient) for 15 PAHs [naphthalene (Nap), acenaphthylene (Acy), acenaphthene (Ace), fluorene (Fluo), phenanthrene (Phe), anthracene (Ant), fluoranthene (Flu), pyrene (Pyr), chrysene (Chry), benzo[a]anthracene (BaA), benzo[b]fluoranthene (BbF), benzo[k]fluoranthene (BkF), benzo[a]pyrene (BaP), dibenzo[a,h]anthracene (DBA), indeno(1,2,3-c,d]pyrene (IP), and benzo[g,h,i]perylene (BghiP)] is derived from measured data reported in the literature. First, literature-derived values (LDVs) at 25 degrees C for each property and compound are obtained by averaging, regression, and extrapolation. Then the LDVs for each compound are adjusted to conform to the thermodynamic relationships between them using a least-squares adjustment procedure. The influence of the mutual solubility of octanol and water on phase partitioning is taken into account in the adjustment of K-OW. Compared to other semivolatile organic compounds, the LDVs for the PAHs display a high degree of thermodynamic consistency and require only minor adjustments. The LDVs and the adjusted values for all properties show highly linear regressions with molar mass.
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