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. 2022 Jan 17;2(2):241–251. doi: 10.1039/d1ea00076d

Theoretical activation changes of entropy (ΔS), activation energies (Ea) and pseudo-first-order reaction rate coefficients at pH 4.5 (kH+) for the eight reactions in Fig. 7 and 8.

Reaction ΔS (kcal mol−1 K−1) E a (kcal mol−1) k H+ (s−1)
288 K 298 K 308 K 318 K 288 K 298 K 308 K 318 K
1A 0.013 8.9 8.9 9.0 9.0 1.4 × 106 1.6 × 106 1.9 × 106 2.1 × 106
1B 0.009 7.1 7.2 7.2 7.2 1.8 × 105 2.3 × 105 2.9 × 105 3.6 × 105
1C 0.004 3.7 3.7 3.8 3.8 2.6 × 107 2.9 × 107 3.1 × 107 3.3 × 107
1D 0.005 5.4 5.4 5.5 5.5 5.0 × 106 5.7 × 106 6.5 × 106 7.3 × 106
2A 0.011 8.5 8.6 8.6 8.7 1.1 × 106 1.3 × 106 1.5 × 106 1.8 × 106
2B 0.009 5.8 5.8 5.8 5.8 7.9 × 104 1.1 × 105 1.5 × 105 1.9 × 105
2C 0.005 3.4 3.5 3.5 3.5 3.8 × 107 4.1 × 107 4.4 × 107 4.6 × 107
2D 0.006 5.3 5.3 5.4 5.4 7.6 × 106 8.6 × 106 9.7 × 106 1.1 × 107