RadicalBensonRules

These are the rules used by the method where there are rules explicitly for radical, BensonRadical. The starting point is the original table, Table 2.14, in Benson's Book. The tables that are available are:

Table2.14: JThermodynamicData/src/main/java/thermo/resources/GroupsRadical-20210329.txt

Meta-Atom Definitions for radicals

cR3(.) BensonCarbonRadical c/r BensonAtomoR(.) BensonSP3OxygenRadical o/r BensonAtomnR2(.) BensonSingleBondNitrogenRadical n/r BensonAtomsR(.) BensonSP3SRadical s/r BensonAtomc(o)(.)//o BensonCO2Radical co2/r BensonAtom

Benson Group Additivity Rules for Radicals

c Table 2.14 from Benson c Radical group benson rulesg 9 1 1 c/r-(c)-(h)/2 0 0.0 3.0 1 1.0b76 9 1 2 1 35.82 1 30.7 1 5.99 7.24 8.29 9.13 10.44 11.47 13.14 0 b76 9 1 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 2 1 c/r-(c)/2-(h) 0 0.0 3.0 1 1.0b76 9 2 2 1 37.45 1 10.74 1 5.16 6.11 6.82 7.37 8.26 8.84 9.71 0 b76 9 2 3 0 0 0 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 3 1 c/r-(c)/3 0 0.0 3.0 1 1.0b76 9 3 2 1 38.00 -10.77 4.06 4.92 5.42 5.75 6.27 6.35 6.53 0 b76 9 3 3 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 4 1 c-(c/r)-(h)/3 0 0.0 3.0 1 1.0b76 9 4 2 1 -10.08 1 30.41 1 6.19 7.84 9.40 10.79 13.02 14.77 17.58 0 b76 9 4 3 0 0 0 1 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 5 1 c-(c/r)-(c)-(h)/2 0 0.0 3.0 1 1.0b76 9 5 2 1 -4.95 1 9.42 1 5.50 6.95 8.25 9.35 11.07 12.34 14.25 0 b76 9 5 3 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 6 1 c-(c/r)-(c)/2-(h) 0 0.0 3.0 1 1.0b76 9 6 2 1 -1.90 1 -12.07 1 4.54 6.00 7.17 8.05 9.31 10.05 11.17 0 b76 9 6 3 0 0 0 3 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 7 1 c-(c/r)-(c)/3 0 0.0 3.0 1 1.0b76 9 7 2 1 1.50 1 -35.10 1 4.37 6.13 7.36 8.12 8.77 8.76 8.12 0 b76 9 7 3 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 8 1 c-(o/r)-(c)-(h)/2 0 0.0 3.0 1 1.0b76 9 8 2 1 6.1 1 36.4 1 7.9 9.8 10.8 12.8 15.0 16.4 19.9 0 b76 9 8 3 0 0 0 1 0 0 0 0 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0b76 9 9 1 c-(o/r)-(c)/2-(h) 0 0.0 3.0 1 1.0b76 9 9 2 1 7.8 1 14.7 1 7.7 9.5 10.6 12.1 13.7 14.5 16.5 0 b76 9 9 3 0 0 0 2 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0b76 9 10 1 c-(o/r)-(c)/3 0 0.0 3.0 1 1.0b76 9 10 2 1 8.6 1 -7.5 1 7.2 9.1 9.8 11.1 12.1 12.3 12.8 0 b76 9 10 3 0 0 0 3 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0b76 9 11 1 c-(s/r)-(c)-(h)/2 0 0.0 3.0 1 1.0b76 9 11 2 1 34.4 1 39.0 1 9.0 10.6 12.4 13.6 15.8 17.4 0.0 0 b76 9 11 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 1 0 0 0 0 0 0b76 9 12 1 c-(s/r)-(c)/2-(h) 0 0.0 3.0 1 1.0b76 9 12 2 1 35.5 1 17.8 1 8.5 10.0 11.6 12.3 13.8 14.6 0.0 0 b76 9 12 3 0 0 0 2 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0b76 9 13 1 c-(s/r)-(c)/3 0 0.0 3.0 1 1.0b76 9 13 2 1 37.5 1 -5.3 1 8.2 9.8 11.3 11.8 12.2 12.3 0.0 0 b76 9 13 3 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0b76 9 14 1 c/r-(h)/2-(c/d) 0 0.0 3.0 1 1.0b76 9 14 2 1 23.2 1 27.65 1 5.39 7.14 8.49 9.43 11.04 12.17 14.04 0 b76 9 14 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 15 1 c/r-(h)-(c)-(c/d) 0 0.0 3.0 1 1.0b76 9 15 2 1 25.5 1 7.02 1 4.58 6.12 7.19 8.00 9.11 9.78 10.72 0 b76 9 15 3 0 0 0 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 16 1 c/r-(c)/2-(c/d) 0 0.0 3.0 1 1.0b76 9 16 2 1 24.8 1 -15.00 4.00 4.73 5.64 6.09 6.82 7.04 7.54 0 b76 9 16 3 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 17 1 c/d-(c/d)-(c/r)-(h) 0 0.0 3.0 1 1.0b76 9 17 2 1 8.59 1 7.97 4.16 5.03 5.81 6.50 7.65 8.45 9.62 0 b76 9 17 3 0 0 0 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 18 1 c/d-(c/d)-(c/r)-(c) 0 0.0 3.0 1 1.0b76 9 18 2 1 10.34 1 -12.34 4.10 4.71 5.09 5.36 5.90 6.18 6.40 0 b76 9 18 3 0 0 0 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 19 1 c/r-(c/b)-(h)/2 0 0.0 3.0 1 1.0b76 9 19 2 1 23.0 1 26.85 6.49 7.84 9.10 9.98 11.3412.42 14.14 0 b76 9 19 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 20 1 c/r-(c/b)-(c)-(h) 0 0.0 3.0 1 1.0b76 9 20 2 1 24.7 1 6.36 5.30 6.87 7.85 8.52 9.38 9.84 10.12 0 b76 9 20 3 0 0 0 2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 21 1 c/b-(c/r) 0 0.0 3.0 1 1.0b76 9 21 2 1 5.51 1 -7.69 2.67 3.14 3.68 4.15 4.96 5.44 5.98 0 b76 9 21 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 22 1 c-(co/r)-(h)/3 0 0.0 3.0 1 1.0b76 9 22 2 1 -5.4 1 66.6 12.74 14.63 16.47 18.17 21.14 23.27 0.00 0 b76 9 22 3 0 0 0 1 0 0 0 0 0 3 0 0 1 0 0 0 0 0 0 0 0 0 0b76 9 23 1 c-(co/r)-(c)-(h)/2 0 0.0 3.0 1 1.0b76 9 23 2 1 -0.3 1 45.8 12.7 14.5 15.8 16.8 19.2 20.7 0.00 0 b76 9 23 3 0 0 0 2 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0b76 9 24 1 c-(co/r)-(c)/2-(h) 0 0.0 3.0 1 1.0b76 9 24 2 1 2.6 1 23.7 11.5 12.8 14.3 15.5 17.4 18.5 0.00 0 b76 9 24 3 0 0 0 2 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0b76 9 25 1 n/r-(h)-(c) 0 0.0 3.0 1 1.0b76 9 25 2 1 55.3 1 30.23 5.38 5.67 5.89 6.09 6.60 6.97 7.74 0 b76 9 25 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 25 1 n/r-(c)/2 0 0.0 3.0 1 1.0b76 9 25 2 1 58.4 1 10.24 3.72 4.13 4.38 4.53 4.86 4.95 4.91 0 b76 9 25 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 26 1 c-(n/r)-(c)-(h)/2 0 0.0 3.0 1 1.0b76 9 26 2 1 -6.6 1 9.8 5.25 6.90 8.28 9.39 11.09 12.34 0.0 0 b76 9 26 3 0 0 0 1 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0b76 9 27 1 c-(n/r)-(c)/2-(h) 0 0.0 3.0 1 1.0b76 9 27 2 1 -5.2 1 -11.7 4.67 6.32 7.64 8.39 9.56 10.23 0.0 0 b76 9 27 3 0 0 0 2 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0b76 9 28 1 c-(n/r)-(c)/3 0 0.0 3.0 1 1.0b76 9 28 2 1 -3.2 1 34.1 4.35 6.16 7.31 7.91 8.49 8.50 0.0 0 b76 9 28 3 0 0 0 3 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0b76 9 29 1 c/r-(h)/2-(cn) 0 0.0 3.0 1 1.0b76 9 29 2 1 58.2 1 58.5 10.66 12.82 14.48 15.89 18.08 19.80 0.0 0 b76 9 29 3 0 0 0 1 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0b76 9 30 1 c/r-(h)-(c)-(cn) 0 0.0 3.0 1 1.0b76 9 30 2 1 56.8 1 40.0 9.1 11.4 13.1 14.4 16.3 17.4 0.0 0 b76 9 30 3 0 0 0 2 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0b76 9 31 1 c/r-(c)/2-(cn) 0 0.0 3.0 1 1.0b76 9 31 2 1 56.1 1 19.6 8.8 10.4 11.3 12.3 13.7 14.5 0.0 0 b76 9 31 3 0 0 0 3 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0b76 9 32 1 n/r-(h)-(c/b) 0 0.0 3.0 1 1.0b76 9 32 2 1 38.0 1 27.3 4.6 5.4 6.0 6.4 7.2 7.7 8.6 0 b76 9 32 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 33 1 n/r-(c)-(c/b) 0 0.0 3.0 1 1.0b76 9 33 2 1 42.7 1 6.5 3.9 4.2 4.7 5.0 5.6 5.8 5.9 0 b76 9 33 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 34 1 c/b-(n/r) 0 0.0 3.0 1 1.0b76 9 34 2 1 -0.5 1 -9.69 3.95 5.21 5.94 6.32 6.53 6.56 0.0 0 b76 9 34 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0b76 9 35 1 c-(co2/r)-(h)/3 0 0.0 3.0 1 1.0b76 9 35 2 1 -47.5 1 71.4 14.4 17.8 20.4 23.1 27.1 29.6 0.0 0 b76 9 35 3 0 0 0 1 0 0 0 0 0 3 0 0 0 2 0 0 0 0 0 0 0 0 0b76 9 36 1 c-(co2/r)-(c)-(h)/2 0 0.0 3.0 1 1.0b76 9 36 2 1 -41.9 1 49.8 15.5 18.5 20.3 22.3 27.5 27.2 0.0 0 b76 9 36 3 0 0 0 2 0 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0b76 9 37 1 c-(co2/r)-(c)/2-(h) 0 0.0 3.0 1 1.0b76 9 37 2 1 -39.0 1 -12.1 4.5 6.0 7.2 8.0 9.3 10.1 11.2 0 b76 9 37 3 0 0 0 2 0 0 0 0 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0b76 9 38 1 c-(n/a)-(h)/3 0 0.0 3.0 1 1.0b76 9 38 2 1 -10.8 1 30.41 6.19 7.84 9.40 10.79 13.02 14.7717.58 0 b76 9 38 3 0 0 0 0 0 0 0 0 0 3 0 0 1 0 0 0 0 0 0 0 0 0 0b76 9 39 1 c-(n/a)-(c)-(h)/2 0 0.0 3.0 1 1.0b76 9 39 2 1 -5.5 1 9.42 5.50 6.95 8.25 9.35 11.07 12.3414.25 0 b76 9 39 3 0 0 0 1 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0 0 0 0 0b76 9 40 1 c-(n/a)-(c)/2-(h) 0 0.0 3.0 1 1.0b76 9 40 2 1 -3.3 1 -12.07 4.54 6.00 7.17 8.05 9.35 10.0511.17 0 b76 9 40 3 0 0 0 2 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0b76 9 41 1 c-(n/a)-(c)/3 0 0.0 3.0 1 1.0b76 9 41 2 1 -1.9 1 -35.10 4.37 6.13 7.36 8.12 8.77 8.76 8.12 0 b76 9 41 3 0 0 0 3 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0b76 9 42 1 n/a-(c) 0 0.0 3.0 1 1.0b76 9 42 2 1 32.5 1 8.0 4.0 4.4 4.7 4.8 5.1 5.3 5.2 0 b76 9 42 3 0 0 0 1 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0b76 9 43 1 n/a-(n/ar)-(c) 0 0.0 3.0 1 1.0b76 9 43 2 1 74.2 1 36.1 7.8 8.2 8.4 8.6 8.9 9.0 9.0 0 b76 9 43 3 0 0 0 1 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0b76 e