Using Variable and Fixed Topological Indices for the Prediction of Reaction Rate Constants of Volatile Unsaturated Hydrocarbons with OH Radicals
Abstract
:Introduction
Experimental
Data set (Unsaturated Hydrocarbons)
ID | Name | Experimental | Calculated MLR | Calculated χ1f (model 1) | Calculated χ1f (model 2) |
---|---|---|---|---|---|
1 | α-terpinene | 9.44 | 9.51 | 9.49 | 9.59 |
2 | α-phellandrene | 9.50 | 9.73 | 9.57 | 9.72 |
3 | trans-β-ocimene | 9.60 | 9.54 | 9.58 | 9.50 |
4 | terpinolene* | 9.65 | 9.49 | 9.64 | 9.65 |
5 | myrcene | 9.67 | 9.70 | 9.61 | 9.53 |
6 | 2,5-dimethyl-2,4-hexadiene | 9.68 | 9.71 | 9.85 | 9.78 |
7 | γ-terpinene | 9.75 | 9.55 | 9.57 | 9.60 |
8 | Δ-limonene | 9.77 | 9.72 | 9.82 | 9.69 |
9 | β-phellandrene | 9.78 | 9.94 | 9.69 | 9.86 |
10 | 1,3-cyclohexadiene | 9.79 | 9.88 | 9.86 | 9.93 |
11 | trans,trans-2,4-hexadiene | 9.87 | 9.94 | 10.06 | 10.03 |
12 | trans –4-methyl-1,3-pentadiene | 9.88 | 10.04 | 10.06 | 10.03 |
13 | 2,3-dimethyl-1,3-butadiene* | 9.91 | 9.81 | 10.05 | 10.13 |
14 | 2,5-dimethyl-1,5-hexadiene | 9.92 | 9.83 | 9.95 | 9.84 |
15 | bicyclo[2.2.1]-2,5-heptadiene | 9.92 | 9.99 | 9.90 | 9.85 |
16 | trans –1,3-hexadiene | 9.95 | 10.09 | 10.09 | 10.11 |
17 | trans –1,3,5-hexatriene | 9.96 | 9.92 | 9.92 | 9.97 |
18 | cis-1,3,5-hexatriene | 9.96 | 9.93 | 9.92 | 9.97 |
19 | 2,3-dimethyl-2-butene | 9.96 | 9.96 | 10.18 | 10.09 |
20 | 1,3-pentadiene | 10.00 | 10.04 | 10.05 | 10.17 |
21 | 2-methyl-1,3-butadiene | 10.00 | 10.10 | 10.16 | 10.16 |
22 | 1,4-cyclohexadiene | 10.00 | 9.93 | 9.96 | 9.94 |
23 | 1,3,5-cycloheptatriene | 10.01 | 9.56 | 9.70 | 9.72 |
24 | 2-methyl-1,5-hexadiene | 10.02 | 10.08 | 10.05 | 9.96 |
25 | trans -1,4-hexadiene | 10.04 | 10.11 | 10.12 | 10.06 |
26 | 2-methyl-2-pentene* | 10.05 | 10.00 | 10.22 | 10.13 |
27 | Δ3-carene | 10.06 | 10.09 | 10.09 | 10.09 |
28 | 2-methyl-2-butene | 10.06 | 10.09 | 10.29 | 10.22 |
29 | β-pinene | 10.10 | 10.23 | 10.15 | 10.11 |
30 | cycloheptene | 10.13 | 10.18 | 10.25 | 10.22 |
31 | trans -4-octene | 10.16 | 10.10 | 10.13 | 10.22 |
32 | trans -2-heptene | 10.17 | 10.12 | 10.20 | 10.26 |
33 | cyclohexene | 10.17 | 10.18 | 10.28 | 10.24 |
34 | cyclopentene | 10.17 | 10.26 | 10.31 | 10.26 |
35 | trans -2-pentene | 10.18 | 10.14 | 10.33 | 10.30 |
36 | 1,3-butadiene | 10.18 | 10.34 | 10.26 | 10.28 |
37 | cis -2-pentene | 10.18 | 10.15 | 10.33 | 10.30 |
38 | trans -2-butene | 10.19 | 10.28 | 10.39 | 10.34 |
39 | 2-methyl-1-pentene | 10.20 | 10.13 | 10.26 | 10.28 |
40 | 1,5-hexadiene | 10.21 | 10.36 | 10.15 | 10.09 |
41 | 2-methyl-1-butene | 10.22 | 10.13 | 10.32 | 10.30 |
42 | trans -4-methyl-2-pentene | 10.22 | 10.13 | 10.26 | 10.26 |
43 | 3-methyl-1,2-butadiene | 10.25 | 10.33 | 10.22 | 10.19 |
44 | cis -2-butene | 10.25 | 10.29 | 10.39 | 10.34 |
45 | α-pinene | 10.27 | 10.02 | 10.01 | 10.01 |
46 | 1,4-pentadiene* | 10.27 | 10.35 | 10.22 | 10.13 |
47 | camphene | 10.27 | 10.16 | 10.14 | 10.06 |
48 | 2-methylpropene* | 10.29 | 10.25 | 10.38 | 10.13 |
49 | 1-heptene | 10.39 | 10.38 | 10.23 | 10.37 |
50 | 1-hexene | 10.43 | 10.37 | 10.29 | 10.39 |
51 | 1,2-pentadiene | 10.45 | 10.42 | 10.25 | 10.27 |
52 | 3-methyl-1-butene | 10.50 | 10.40 | 10.35 | 10.38 |
53 | 1-pentene | 10.50 | 10.40 | 10.35 | 10.41 |
54 | 1-butene | 10.50 | 10.44 | 10.42 | 10.42 |
55 | 3,3-dimethyl-1-butene | 10.55 | 10.48 | 10.29 | 10.34 |
56 | 1,2-butadiene | 10.58 | 10.57 | 10.31 | 10.31 |
57 | propadiene | 11.01 | 10.76 | 10.39 | 10.44 |
58 | sabinene | 9.93 | 10.06 | 10.09 | 10.11 |
Calculation and selection of topological indices using CODESSA software
The variable connectivity index (χ1f)
1 | 2 | 3 | 4 | 5 | Row sum | |
1 | y | 1 | 0 | 1 | 0 | 1+y |
2 | 1 | x | 1 | 0 | 0 | 2+x |
3 | 0 | 1 | x | 0 | 1 | 2+x |
4 | 1 | 0 | 0 | x | 0 | 2+x |
5 | 0 | 0 | 1 | 0 | z | 1+z |
|
Search for optimal weights in χ1f and evaluation of quality of the models
Results and Discussion
No. | Coefficients | Standard Error | t-test | Partial F | Name of the descriptor |
---|---|---|---|---|---|
0 | 12.23 | 0.179 | 68.37 | 4674 | Intercept |
1 | -1.018 | 0.104 | -9.74 | 94.9 | Randic index (order 2) |
2 | 1.398 | 0.0988 | 14.14 | 200.1 | Kier & Hall index (order 2) |
3 | -0.555 | 0.0993 | -5.59 | 31.2 | Average Complementary Information content (order 0) |
4 | 0.405 | 0.0489 | 8.29 | 68.8 | Kier shape index (order 1) |
5 | -0.753 | 0.109 | -6.90 | 47.6 | Kier & Hall index (order 0) |
6 | 0.000742 | 0.000233 | 3.19 | 10.2 | Gravitation index (all pairs) |
Conclusions
Acknowledgements
References and Notes
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Pompe, M.; Veber, M.; Randić, M.; Balaban, A.T. Using Variable and Fixed Topological Indices for the Prediction of Reaction Rate Constants of Volatile Unsaturated Hydrocarbons with OH Radicals. Molecules 2004, 9, 1160-1176. https://doi.org/10.3390/91201160
Pompe M, Veber M, Randić M, Balaban AT. Using Variable and Fixed Topological Indices for the Prediction of Reaction Rate Constants of Volatile Unsaturated Hydrocarbons with OH Radicals. Molecules. 2004; 9(12):1160-1176. https://doi.org/10.3390/91201160
Chicago/Turabian StylePompe, Matevž, Marjan Veber, Milan Randić, and Alexandru T. Balaban. 2004. "Using Variable and Fixed Topological Indices for the Prediction of Reaction Rate Constants of Volatile Unsaturated Hydrocarbons with OH Radicals" Molecules 9, no. 12: 1160-1176. https://doi.org/10.3390/91201160