N* N Compound -log(k): observed tosato atkinson 2*5: C(Cl)Cl 12.84 12.91 12.92 Tab 1, training set 3*8: C(Cl)(Cl)Cl 12,99 13,00 13.00 11*25: C(Cl)CCl 12,66 12,36 12.44 15*29: C(Cl)(Cl)C(Cl)Cl 12,60 12,52 12.52 30*30: CCBr 12,46 12,57 12.48 33*31: CC(Br)Br 12,60 12,98 12.61* 39*: C(F)(Br)(Br)Br 15,00 14,86 17.00 48*32: CC(Cl)C 12,37* 11,82 12.07* 52*33: CCCCBr 11,60 11,53 11.66 1*1: CCl 13,36 12,80 13.26 Tab 2, validation set 4*7: C(F)(Cl)Cl 13,52 13,91 13.58 5*6: C(F)(F)Cl 14,33 14,47 14.17 9*2: CBr 13,41 13,20 13.36 10*9: CCCl 12,40 12,28 12.40 13*14: C(Cl)C(Cl)Cl 12,48 12,34 12.48 14*12: CC(Cl)(Cl)Cl 13,92 12,53 13.89 19*17: C(Br)CBr 12,60 13,08 12.54 20*24: CC(Cl)Cl 12,59 12,36 12.46 32*22: CCF 12,64 13,32 12.69 41*10: CC(F)F 13,47 13,70 13.49 55*34: CC(C)(Cl)C 12,00 11,46 12.25 22*35: CC(Cl)CCl 12,36* 11,47 12.18* 59*13: CF 13,77 13,11 13.84 60*3: C(F)F 13,96 13,60 14.09 61*18: C(F)(F)F 15,70 14,96 14.74 23*: C(Cl)C(Cl)CCl 12,37* 11,75 12.23* 12*: C(Br)CCl 12,68 12.49 Tab 3, predicted 16*: C(Cl)(Cl)C(Cl)(Cl)Cl 12,57 13.62 24*: CCCF 12,83 12.00 25*: C(F)CCF 12,73 12.09 26*: CC(F)(F)C 13,52 12.43 27*: C(Cl)C(Cl)C(Cl)Cl 11,70 12.25* 28*: C(F)CCCl 12,33 12.03 29*: CC(F)(F)CCl 12,80 12.22 31*: C(Br)(Br)Br 14,06 13.31 35*: C(Br)Br 13,68 13.12 37*: C(Cl)Br 13,52 13.02 40*: C(Br)CF 13,35 12.58 43*: C(Br)CCBr 12,43 12.04 44*: C(Br)CCF 12,72 12.08 45*: CCCBr 12,07 12.01 46*: CC(Br)C 12,11 12.15* 50*: CC(I)C 11,97 12.15* 51*: C(Br)CCCBr 11,76 11.73 53*: CC(C)(Br)C 11,59 12.25 54*: CCCCCl 11,40 11.64 1*1: CCl 13,36 12,71 13.26 Tab 4, haloalkanes 9*2: CBr 13,41 12,70 13.36 60*3: C(F)F 13,96 13,63 14.09 4: C(F)Cl 13,36 13,28 13.50 2*5: C(Cl)Cl 12.84 12.44 12.92 5*6: C(F)(F)Cl 14,33 13,86 14.17 4*7: C(F)(Cl)Cl 13,52 13,51 13.58 3*8: C(Cl)(Cl)Cl 12,99 13,17 13.00 10*9: CCCl 12,40 12,44 12.40 41*10: CC(F)F 13,47 13,36 13.49 11: CC(F)(F)Cl 14,45 13,59 14.44 14*12: CC(Cl)(Cl)Cl 13,92 12,90 13.89 59*13: CF 13,77 13,05 13.84 13*14: C(Cl)C(Cl)Cl 12,48 12,91 12.48 15: C(F)C(F)(F)F 14,07 14,51 14.21 16: C(Cl)C(F)(F)F 13,79 14,17 13.62 19*17: C(Br)CBr 12,60 12,66 12.54 61*18: C(F)(F)F 15,70 14,20 14.74 19: C(Cl)C(F)(F)Cl 13,72 13,88 14.10 20: C(F)(Cl)C(F)(F)F 13,99 14,74 14.28 21: C(Cl)(Cl)C(F)(F)F 13,47 14,40 13.70 32*22: CCF 12,64 12,79 12.69 23: C(F)CF 12,96 13,36 12.85 20*24: CC(Cl)Cl 12,59 12,68 12.46 11*25: C(Cl)CCl 12,66 12,62 12.44 26: CC(F)(F)F 14,70 13,94 13.97 27: C(F)C(F)F 13,74 13,94 13.63 28: C(F)(F)C(F)(F)F 14,60 15,08 14.89 15*29: C(Cl)(Cl)C(Cl)Cl 12,60 13,14 12.52 30*30: CCBr 12,46 12,44 12.48 33*31: CC(Br)Br 12,60 12,66 12.61* 48*32: CC(Cl)C 12,37* 12,18 12.07* 52*33: CCCCBr 11,60 11,90 11.66 55*34: CC(C)(Cl)C 12,00 11,91 12.25 22*35: CC(Cl)CCl 12,36* 12,41 12.18* 36: C(Br)C(Br)CBr 12,36 12,62 12.33* 37: C(Cl)CO 11,85 11,81 11.69 Tab 4, alkohols 38: CO 12,04 12,04 12.31 39: CCO 11,54 11,77 11.52 40: CCCO 11,28 11,51 11.31 41: CC(O)C 11,21 11,50 11.18 42: CCCCO 11,14 11,24 11.20 43: CC(C)(O)C 11,96 11,26 12.25 44: C=O 11,05 11,42 11.13 Tab 4, aldehydes 45: CC=O 10,79 11,15 10.79 46: CCC=O 10,71 10,88 10.66 47: CCCC=O 10,64 10,62 10.59 48: CC(C)C=O 10,57 10,62 10.63 49: CCCCC=O 10,57 10,35 10.56 50: CC(C)CC=O 10,57 10,35 10.52 51: CC(C)(C)C=O 10,57 10,35 10.64 52: CC(=O)C 12,64 12,18 12.66 Tab 4, ketones 53: CCC(=O)C 12,00 11,91 11.86 54: CCCC(=O)C 11,33 11,65 11.32 55: CCC(=O)CC 11,74 11,65 11.59 56: CCCCC(=O)C 11,05 11,38 11.16 57: CCCC(=O)CC 11,17 11,38 11.22 58: CC(C)CC(=O)C(C)C 11,27 11,12 10.92 59: CC(C)CC(=O)C 10,85 11,38 11.03 60: CC(C)(C)CC(=O)CCC 10,57 10,58 11.22