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Calculation of Physicochemical Properties for Short- and Medium-Chain Chlorinated Paraffins
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10.1063/1.4802693
/content/aip/journal/jpcrd/42/2/10.1063/1.4802693
http://aip.metastore.ingenta.com/content/aip/journal/jpcrd/42/2/10.1063/1.4802693

Figures

Image of FIG. 1.
FIG. 1.

Selected isomers for CHCl. (a) (2,3,10)-1,2,3,10,11–pentachloroundecane, (b) (4,5,6,7,8)-4,5,6,7,8–pentachloroundecane, (c) (2,4,6,8,10)-2,4,6,8,10–pentachloroundecane, and (d) (2,3,4,5)-1,2,3,4,5–pentachloroundecane.

Image of FIG. 2.
FIG. 2.

Comparison of final adjusted property values of SCCPs with 11 carbon atoms predicted with SPARC, EPI Suite, and COSMO to experimental values. Gray area—range of the calculated values for the four isomers; △ Drouillard ; 10 ▽ Drouillard ; 11 ⋄ Yaws ; 12 □ Madeley and Gillings; 13 * Sijm and Sinnige; 15 + Hilger 16 Standard deviations for the experimental data are only plotted, if they exceed the symbol of the data point. (a) Subcooled-liquid vapor pressure. (b) Henry's law constant for water. (c) Subcooled-liquid solubility in water. (d) Octanol-water partition coefficient.

Image of FIG. 3.
FIG. 3.

Relationship between averaged (geometric mean) property values calculated with COSMO and chlorine content. △ C; ▽ C; ⋄ C; o C; ⋆ C; ◁ C; ▷ C; x C. (a) Subcooled-liquid vapor pressure. (b) Octanol-water partition coefficient. (c) Henry's law constant for water. (d) Henry's law constant for octanol. (e) Subcooled-liquid solubility in water. (f) Subcooled-liquid solubility in octanol.

Tables

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TABLE 1.

Comparison between experimental property values for MCCPs and values calculated with COSMO and SPARC. Data given in square brackets represent the range of the four isomers considered.

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TABLE 2.

Recommended values for SCCPs for logarithmic subcooled-liquid vapor pressure, and subcooled-liquid solubility in water and octanol. Data given in square brackets represent the range of the four isomers considered.

Generic image for table
TABLE 3.

Recommended values for SCCPs for logarithmic Henry's law constant in water and octanol, and logarithmic octanol-water partition coefficient. Data given in square brackets represent the range of the four isomers considered.

Generic image for table
TABLE 4.

Recommended property values for MCCPs. Data given in square brackets represent the range of the four isomers considered.

Generic image for table
TABLE 5.

Relationship between the molecular structure of different isomers and the property values. Considering the four isomers, “low” corresponds to minimum values, “high” to maximum values, and “−” to values which are neither minimum nor maximum.

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/content/aip/journal/jpcrd/42/2/10.1063/1.4802693
2013-06-03
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Calculation of Physicochemical Properties for Short- and Medium-Chain Chlorinated Paraffins
http://aip.metastore.ingenta.com/content/aip/journal/jpcrd/42/2/10.1063/1.4802693
10.1063/1.4802693
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