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General Papers ARKIVOC 2009 (x) 174-194<br />
Table 7. Residuals of <strong>the</strong> experimental logP and logSw values towards <strong>the</strong> corresponding values<br />
calculated through eq. 2 − 6, and through some already known QSPR models<br />
LogP LogSw<br />
Compound ClogP AlogP a MlogP a Eq2 Eq.3 Eq.4 Eq.5 ACD Eq.6<br />
1 ethane 0.06 0.53 0.05 0.34 0.03 0.22 -0.68 0.69 -0.55<br />
2 propane 0.08 0.62 0.08 0.37 0.06 0.25 -0.40 0.43 -0.21<br />
3 n-butane 0.08 0.69 0.16 0.34 0.07 0.26 -0.07 0.12 0.15<br />
4 n-pentane 0.05 0.74 0.25 0.25 0.04 0.23 0.11 -0.09 0.34<br />
5 n-hexane 0.13 0.89 0.48 0.30 0.13 0.32 0.10 0.04 0.16<br />
6 n-heptane 0.11 0.94 0.63 0.25 0.11 0.30 0.13 -0.04 0.14<br />
7 n-octane 0.23 1.13 0.95 0.36 0.24 0.42 0.11 1.07 -0.14<br />
8 n-nonane 0.20 1.17 1.13 0.36 0.21 0.40 0.15 -0.09 -0.18<br />
9 n-decane 0.27 1.86 1.43 0.49 0.29 0.47 0.17 -0.13 -0.36<br />
10 n-undecane 0.03 1.15 1.43 0.31 0.06 0.24 -0.48 0.17 -0.98<br />
11 n-dodecane -0.24 0.95 1.40 0.14 -0.21 -0.02 − − −<br />
12 n-tridecane -0.07 1.20 1.83 0.42 -0.03 0.15 − − −<br />
13 n-tetradecane -0.10 1.24 2.07 0.52 -0.05 0.13 − − −<br />
14 2-methylpropane 0.08 0.77 0.03 -0.10 -0.11 0.11 -0.24 0.38 0.15<br />
15 3-methylheptane − − − − − − − 0.16 -0.01<br />
16 2,4-dimethylpentane − − − − − − − 0.09 0.54<br />
17 e<strong>the</strong>ne -0.14 0.18 0.43 -0.75 -0.14 -0.06 -1.17 0.79 -0.81<br />
18 propene -0.02 0.46 0.55 -0.39 -0.03 0.05 -0.63 0.40 -0.29<br />
19 1-butene 0.07 0.59 0.73 -0.27 0.06 0.15 -0.14 0.05 0.15<br />
20 1-pentene -0.05 0.54 0.72 -0.43 -0.06 0.03 -0.03 -0.18 0.36<br />
21 1-hexene 0.02 0.68 0.94 -0.33 -0.02 0.09 0.09 -0.15 0.38<br />
22 1-heptene 0.08 0.82 1.18 -0.30 0.05 0.16 0.21 -0.23 0.35<br />
23 1-octene 0.13 0.94 1.42 -0.23 0.11 0.22 0.17 -0.15 0.15<br />
24 E-2-octene 0.01 0.86 1.29 -0.36 0.02 0.10 − − −<br />
25 2-ethylhexene -0.02 0.69 1.16 -0.66 -0.15 -0.04 − − −<br />
26 2-butyne 0.01 -0.41 -0.21 0.64 -0.29 -0.37 − − −<br />
27 1-octyne -0.03 -0.64 0.42 -0.16 -0.36 -0.38 − − −<br />
28 2-octyne -0.01 -0.13 0.42 -0.28 -0.26 -0.36 − − −<br />
29 benzene 0.01 0.32 -0.11 0.53 0.05 -0.16 0.04 -0.35 0.35<br />
30 toluene 0.09 0.41 0.12 0.13 0.12 -0.10 0.06 -0.17 0.19<br />
31 ethylbenzene -0.02 0.38 0.21 -0.26 0.01 -0.21 0.00 -0.16 0.13<br />
32 styrene 0.09 0.57 0.10 -0.52 0.31 -0.02 0.00 0.09 -0.19<br />
33 ethynylbenzene -0.01 -0.56 -0.45 0.27 0.19 -0.20 -0.41 0.26 -0.50<br />
34 o-xylene 0.03 0.32 0.18 -0.37 -0.01 -0.23 -0.02 -0.15 0.13<br />
35 m-xylene 0.06 0.40 0.26 -0.29 0.08 -0.15 0.03 -0.10 0.08<br />
36 p-xylene 0.01 0.35 0.21 -0.33 0.02 -0.21 -0.02 -0.10 0.10<br />
ISSN 1551-7012 Page 189 © ARKAT USA, Inc.
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