Table S2: Polyethylene Functional Group Substitutions

Table S1: Polymers used in QSPR modeling of Tg, their corresponding Tg values and SMILES format nomenclature.

No. / Polymer Name / Tg(K) / SMILES
1 / Poly[oxy(diethylsilylene)] / 130 / Si(CC)(CC)O
2* / Poly(dimethyl siloxane) / 152 / Si(C)(C)O
3 / Poly(1,4-butadiene) (cis) / 171 / CC=CC
4 / Poly(dimethylsilylenemethylene) / 173 / Si(C)(C)C
5 / Poly[oxy(methylphenylsilylene)] / 187 / Si(c1ccccc1)(C)O
6 / Poly(3-hexoxypropylene oxide) / 188 / C(COCCCCCC)CO
7 / Polyoxytetramethylene / 190 / CCCCO
8* / Poly(2-n-butyl-1,4-butadiene) / 192 / CC(CCCC)=CC
9 / Poly(vinyl n-octyl ether) / 194 / C(OCCCCCCCC)C
10* / Poly(3-butoxypropylene oxide) / 194 / C(COCCCC)CO
11 / Polyethylene / 195 / CC
12* / Polyoxytrimethylene / 195 / CCCO
13 / Poly(2-n-propyl-1,4-butadiene) / 196 / CC(CCC)=CC
14 / Poly(vinyl n-decyl ether) / 197 / C(OCCCCCCCCCC)C
15* / Poly(2-ethyl-1,4-butadiene) / 197 / CC(CC)=CC
16 / Poly[oxy(methyl -trifluoropropylsilylene)] / 199 / Si(C)(CCC(F)(F)(F))O
17 / Polyisobutylene / 199 / C(C)(C)C
18 / Poly(dimethylsilylenetrimethylene) / 203 / Si(C)(C)CCC
19 / Polyoxyoctamethylene / 203 / CCCCCCCCO
20 / Polyisoprene / 203 / CC(C)=CC
21 / Polyoxyhexamethylene / 204 / CCCCCCO
22 / Poly(tetramethylene adipate) / 205 / C(=O)CCCCC(=O)OCCCCO
23 / Polyoxyethylene / 206 / CCO
24* / Poly(propylene oxide) / 206 / CC(C)O
25 / Poly(vinyl n-pentyl ether) / 207 / C(OCCCCC)C
26 / Poly(vinyl 2-ethylhexyl ether) / 207 / C(OCC(CC)CCCC)C
27 / Poly(n-octyl acrylate) / 208 / C(C(=O)OCCCCCCCC)C
28 / Poly(vinyl n-hexyl ether) / 209 / C(OCCCCCC)C
29 / Poly(3-methoxypropylene oxide) / 211 / C(COC)CO
30 / Polypentadiene / 213 / C(C)C=CC
31* / Poly(n-heptyl acrylate) / 213 / C(C(=O)OCCCCCCC)C
32 / Poly(-caprolactone) / 213 / C(=O)CCCCCO
33 / Poly(n-nonyl acrylate) / 215 / C(C(=O)OCCCCCCCCC)C
34 / Poly(n-hexyl acrylate) / 216 / C(C(=O)OCCCCCC)C
35 / Poly(decamethylene adipate) / 217 / C(=O)CCCCC(=O)OCCCCCCCCCCO
36 / Polyoxymethylene / 218 / CO
37 / Poly(dodecyl methacrylate) / 218 / C(C)(C(=O)OCCCCCCCCCCCC)C
38* / Poly(n-butyl acrylate) / 219 / C(C(=O)OCCCC)C
39 / Poly(1-heptene) / 220 / C(CCCCC)C
40* / Poly(oxycarbonyl-3-methylpentamethylene) / 220 / C(=O)CCC(C)CCO
41* / Poly(vinyl n-butyl ether) / 221 / C(OCCCC)C
42* / Poly(2-isopropyl-1,4-butadiene) / 221 / CC(C(C)C)=CC
43* / Poly(1-hexene) / 223 / C(CCCC)C
44 / Poly(1-pentene) / 223 / C(CCC)C
45 / Polychloroprene / 225 / CC(Cl)=CC
46 / Poly(propylene sulfide) / 226 / CCCS
47* / Poly(1-butene) / 228 / C(CC)C
48 / Poly(ethylene azelate) / 228 / C(=O)CCCCCCCC(=O)OCCO
49 / Poly(2-octyl acrylate) / 228 / C(C(=O)OC(C)CCCCCC)C
50 / Poly(n-propyl acrylate) / 229 / C(C(=O)OCCC)C
51 / Polypropylene / 233 / C(C)C
52 / Poly(vinylidene fluoride) / 233 / C(F)(F)C
53 / Poly(ethylene adipate) / 233 / C(=O)CCCCC(=O)OCCO
54* / Poly(2-heptyl acrylate) / 235 / C(C(=O)OC(C)CCCCC)C
55 / Poly(6-methyl-1-heptene) / 239 / C(CCCC(C)C)C
56 / Poly(oxycarbonyl-1,5-dimethylpentamethylene) / 240 / C(=O)C(C)CCCC(C)O
57 / Poly(2-bromo-1,4-butadiene) / 241 / CC(Br)=CC
58 / Poly(ethylene sebacate) / 243 / C(=O)CCCCCCCCC(=O)OCCO
59 / Poly[(methyl)phenylsilylenetrimethylene] / 243 / Si(C)(c1ccccc1)CCC
60 / Poly(isobutyl acrylate) / 249 / C(C(=O)OCC(C)C)C
61* / Poly(vinyl isobutyl ether) / 251 / C(OCC(C)C)C
62* / Poly(ethyl acrylate) / 251 / C(C(=O)OCC)C
63* / Poly(n-octyl methacrylate) / 253 / C(C)(C(=O)OCCCCCCCC)C
64 / Poly(vinyl sec-butyl ether) / 253 / C(OC(C)CC)C
65 / Poly(sec-butyl acrylate) / 253 / C(C(=O)OC(C)CC)C
66 / Poly(vinyl ethyl ether) / 254 / C(OCC)C
67 / Perfluoropolymer 2 / 255 / c1nc(nc(C(F)(F)C(F)(F)OC(F)(F)(F))n1)C(F) (F)C(F) (F)C(F) (F)C(F) (F)
68 / Poly(vinylidene chloride) / 256 / C(Cl)(Cl)C
69* / Poly(3-pentyl acrylate) / 257 / C(C(=O)OC(CC)CC)C
70* / Poly(5-methyl-1-hexene) / 259 / C(CCC(C)C)C
71 / Perfluoropolymer 1 / 260 / C(F)(C(F)(F)(F))c1nc(C(F)(F)(F))nc(n1)C(F)(C(F)(F) (F))OC(F) (F)C(F) (F)C(F) (F)C(F) (F) C(F) (F)C(F) (F)O
72 / Poly(oxy-2,2-dichloromethyltrimethylene) / 265 / CC(C(Cl))(C(Cl))CO
73* / Poly[(4-dimethylaminophenyl) methylsilylenetrimethylene] / 267 / Si(C)(c1ccc(cc1)N(C)C)CCC
74 / Poly(n-hexyl methacrylate) / 268 / C(C)(C(=O)OCCCCCC)C
75 / Poly (1,2-butadiene) / 269 / C(C=C)C
76* / Poly(vinyl isopropyl ether) / 270 / C(OC(C)C)C
77 / Poly(ethylene succinate) / 272 / C(=O)CCC(=O)OCCO
78 / Poly(vinyl methyl sulfide) / 272 / C(SC)C
79 / Poly(oxydiphenylsilyleneoxydimethylsilylene-1,4-phenylenedimethylsilylene) / 273 / Si(C)(C)c1ccc(cc1)Si(C)(C)OSi(c1ccccc1)(c1ccccc1)O
80* / Poly(vinyl butyrate) / 278 / C(OC(=O)CCC)C
81 / Poly(p-n-hexoxymethyl styrene) / 278 / C(c1ccc(cc1)COCCCCCC)C
82 / Poly(p-n-butyl styrene) / 279 / C(c1ccc(CCCC)cc1)C
83 / Poly(methyl acrylate) / 281 / C(C(=O)OC)C
84 / Poly(vinyl propionate) / 283 / C(OC(=O)CC)C
85 / Poly(2-ethylbutyl methacrylate) / 284 / C(C)(C(=O)OCC(CC)CC)C
86 / Poly(o-n-octoxy styrene) / 286 / C(c1c(OCCCCCCCC)cccc1)C
87 / Poly(2-t-butyl-1,4-butadiene) / 293 / CC(C(C) (C)C)=CC
88* / Poly(n-butyl methacrylate) / 293 / C(C)(C(=O)OCCCC)C
89 / Poly(2-methoxyethyl methacrylate) / 293 / C(C)(C(=O)OCCOC)C
90* / Poly(p-n-propoxymethyl styrene) / 295 / C(c1ccc(COCCC)cc1)C
91 / Poly(ethyl-p-xylylene) / 298 / c1cc(CC)c(cc1)CC
92 / Poly(3,3,3-trifluoropropylene) / 300 / C(C(F) (F) (F))C
93* / Poly(vinyl acetate) / 301 / C(OC(=O)C)C
94 / Poly(4-methyl-1-pentene) / 302 / C(CC(C)C)C
95 / Poly(vinyl formate) / 304 / C(OC=O)C
96* / Poly(vinyl chloroacetate) / 304 / C(OC(=O)C(Cl))C
97* / Poly(neopentyl methacrylate) / 306 / C(C)(C(=O)OCC(C) (C) C)C
98 / Poly(n-propyl methacrylate) / 308 / C(C)(C(=O)OCCC)C
99 / Poly(12-aminododecanoic acid) / 310 / C(=O)CCCCCCCCCCCN
100 / Poly[di(p-tolyl)silylenetrimethylene] / 311 / Si(c1ccc (C)cc1)(c1ccc(C)cc1)CCC
101 / Poly(hexamethylene sebacamide) / 313 / C(=O)CCCCCCCCC(=O)NCCCCCCN
102 / Poly(4-cyclohexyl-1-butene) / 313 / C(CCC1CCCCC1)C
103* / Poly[(pentafluoroethyl)ethylene] / 314 / C(C(F)(F)C(F)(F)(F))C
104* / Poly(11-aminoundecanoic acid) / 315 / C(=O)CCCCCCCCCCN
105* / Poly(t-butyl acrylate) / 315 / C(C(=O)OC(C) (C)C)C
106 / Poly(3-phenoxypropylene oxide) / 315 / C(COc1ccccc1)CO
107* / Poly(2,3,3,3-tetrafluoropropylene) / 315 / C(F)(C(F) (F) (F))C
108 / Poly(10-aminodecanoic acid) / 316 / C(=O)CCCCCCCCCN
109 / Poly[oxy(m-phenylene)] / 318 / c1cc(ccc1)O
110 / Poly(3,3-dimethylbutyl methacrylate) / 318 / C(C)(C(=O)OCCC(C)(C)C)C
111* / Poly(decamethylene sebacamide) / 319 / C(=O)CCCCCCCCC(=O)NCCCCCCCCCCN
112 / Poly(N-butyl acrylamide) / 319 / C(C(=O)NCCCC)C
113 / Poly(vinyl trifluoroacetate) / 319 / C(OC(=O)C(F) (F) (F))C
114 / Poly(p-n-butoxy styrene) / 320 / C(c1ccc(OCCCC)cc1)C
115 / Poly(isobutyl methacrylate) / 321 / C(C)(C(=O)OCC(C)C)C
116* / Poly(3-methyl-1-butene) / 323 / C(C(C)C)C
117 / Poly(9-aminononanoic acid) / 324 / C(=O)CCCCCCCCN
118* / Poly(8-aminocaprylic acid) / 324 / C(=O)CCCCCCCN
119 / Poly(vinyl butyral) / 324 / C1CC(OC(O1)CCC)C
120 / Poly(ethylene isophthalate) / 324 / C(=O)c1cc(ccc1)C(=O)OCCO
121* / Poly(ethyl methacrylate) / 324 / C(C)(C(=O)OCC)C
122* / Poly[(4-dimethylaminophenyl) phenylsilylenetrimethylene)] / 325 / Si(c1ccccc1)(c1ccc(cc1)N(C)C)CCC
123 / Poly(isopropyl methacrylate) / 327 / C(C)(C(=O)OC(C)C)C
124* / Poly(methyl-p-xylylene) / 328 / c1cc(C)c(cc1)CC
125* / Poly(vinyl isobutyral) / 329 / C1CC(OC(O1)C(C)C)C
126 / Poly(n-butyl (-chloroacrylate) / 330 / C(Cl)(C(=O)OCCCC)C
127* / Poly(7-aminoheptanoic acid) / 330 / C(=O)CCCCCCN
128* / Poly(sec-butyl methacrylate) / 330 / C(C)(C(=O)OC(C)CC)C
129 / Poly(hexamethylene adipamide) / 330 / C(=O)CCCCC(=O)NCCCCCCN
130* / Poly(p-isopentoxy styrene) / 330 / C(c1ccc(cc1)OCCC(C)C)C
131 / Poly[(heptafluoropropyl)ethylene] / 331 / C(C(F) (F)C(F) (F)C(F) (F) (F))C
132 / Poly(p-xylylene) / 333 / c1ccc(cc1)CC
133* / Poly(3-cyclopentyl-1-propene) / 333 / C(CC1CCCC1)C
134 / Poly(3-phenyl-1-propene) / 333 / C(Cc1ccccc1)C
135 / Poly(-caprolactam) / 335 / C(=O)CCCCCN
136 / Poly(ethylene-1,4-naphthalenedicarboxylate) / 337 / C(=O)c1c2c(cccc2)c(cc1)C(=O)OCCO
137* / Poly(p-n-propoxy styrene) / 343 / C(c1ccc(OCCC)cc1)C
138* / Poly(n-propyl -chloroacrylate) / 344 / C(Cl)(C(=O)OCCC)C
139* / Poly(ethylene-1,5-naphthalenedicarboxylate) / 344 / C(=O)c1cccc2c(cccc12)C(=O)OCCO
140* / Poly(vinyl propional) / 345 / C1CC(OC(O1)CC)C
141* / Poly(ethylene terephthalate) / 345 / C(=O)c1ccc(cc1)C(=O)OCCO
142 / Poly(sec-butyl -chloroacrylate) / 347 / C(Cl)(C(=O)OC(C)CC)C
143 / Poly(vinyl chloride) / 348 / C(Cl)C
144 / Poly(3-cyclohexyl-1-propene) / 348 / C(CC1CCCCC1)C
145* / Poly(vinyl cyclopentane) / 348 / C(C1CCCC1)C
146 / Poly(2-hydroxypropyl methacrylate) / 349 / C(C)(C(=O)OCC(O)C)C
147 / Poly(p-methoxymethyl styrene) / 350 / C(c1ccc(COC)cc1)C
148 / Poly(chloro-p-xylylene) / 353 / c1cc(Cl)c(cc1)CC
149* / Poly(bromo-p-xylylene) / 353 / c1cc(Br)c(cc1)CC
150 / Poly(vinyl acetal) / 355 / C1CC(OC(C)O1)C
151 / Poly(ethylene oxybenzoate) / 355 / C(=O)c1ccc(cc1)OCCO
152 / Poly(vinyl alcohol) / 358 / C(O)C
153 / Poly[oxy(p-phenylene)] / 358 / c1ccc(cc1)O
154 / Poly(p-sec-butyl styrene) / 359 / C(c1ccc(cc1)C(C)CC)C
155 / Poly(p-ethoxy styrene) / 359 / C(c1ccc(cc1)OCC)C
156* / Poly(2-hydroxyethyl methacrylate) / 359 / C(C) (C(=O)OCCO)C
157* / Poly[thio(p-phenylene)] / 360 / c1ccc(cc1)S
158* / Poly(p-isopropyl styrene) / 360 / C(c1ccc(cc1)C(C)C)C
159 / Poly(2-methyl-5-t-butyl styrene) / 360 / C(c1c(C)ccc(C(C) (C)C)c1)C
160* / Poly(p-methoxy styrene) / 362 / C(c1ccc(OC)cc1)C
161* / Poly(isopropyl -chloroacrylate) / 363 / C(Cl)(C(=O)OC(C)C)C
162 / Poly(4-methoxy-2-methyl styrene) / 363 / C(c1c(C)cc(cc1)OC)C
163 / Poly(vinyl cyclohexane) / 363 / C(C1CCCCC1)C
164* / Poly(cyano-p-xylylene) / 363 / c1cc(C#N)c(cc1)CC
165 / Poly(,,','-tetrafluoro-p-xylylene) / 363 / c1c(F)c(F)c(c(F)c1(F))CC
166 / Poly(m-xylylene adipamide) / 363 / C(=O)CCCCC(=O)NCc1cc(ccc1)CN
167 / Poly(m-chloro styrene) / 363 / C(c1cc(Cl)ccc1)C
168 / Poly(2-chloroethyl methacrylate) / 365 / C(C)(C(=O)OCC(Cl))C
169 / Poly(ethyl -chloroacrylate) / 366 / C(Cl)(C(=O)OCC)C
170 / Poly(1,4-cyclohexylidene dimethylene terephthalate) / 368 / C(=O)c1ccc(cc1)C(=O)OCCC1CCC(CC1)O
171 / Poly(m-methyl styrene) / 370 / C(c1cc(C)ccc1)C
172 / Poly(2,5-dimethyl-p-xylylene) / 373 / c1cc(C)c(cc1(C))CC
173 / Polychlorotrifluoroethylene / 373 / C(F)(Cl)C(F)(F)
174 / Polystyrene / 373 / C(c1ccccc1)C
175 / Phenoxy resin / 373 / c1ccc(cc1)C(C)(C)c1ccc(cc1)OCC(O)CO
176 / Poly(p-methyl styrene) / 374 / C(c1ccc(cc1)C)C
177 / Poly(2,5-difluoro styrene) / 374 / C(c1c(F)ccc(F)c1)C
178 / Poly(o-ethyl styrene) / 376 / C(c1c(CC)cccc1)C
179 / Poly(3,5-dimethyl styrene) / 377 / C(c1cc(C)cc(C)c1)C
180 / Poly(cyclohexyl methacrylate) / 377 / C(C)(C(=O)OC1CCCCC1)C
181 / Poly(o-vinyl pyridine) / 377 / C(c1ncccc1)C
182 / Poly(methyl methacrylate) / 378 / C(C)(C(=O)OC)C
183* / Polyacrylonitrile / 378 / C(C#N)C
184 / Poly(vinyl formal) / 378 / C1CC(OCO1)C
185 / Poly(o-fluoro styrene) / 378 / C(c1c(F)cccc1)C
186 / Poly(2,3,4,5,6-pentafluoro styrene) / 378 / C(c1c(F)c(F)c(F)c(F)c1(F))C
187 / Poly(acrylic acid) / 379 / C(C(=O)O)C
188 / Poly(p-fluoro styrene) / 379 / C(c1ccc(F)cc1)C
189* / Poly(t-butyl methacrylate) / 380 / C(C)(C(=O)OC(C) (C)C)C
190* / Poly(3,4-dimethyl styrene) / 384 / C(c1cc(C)c(C)cc1)C
191 / Poly(2-fluoro-5-methyl styrene) / 384 / C(c1c(F)ccc(C)c1)C
192 / Resin F / 384 / c1cc(ccc1)NC(=O)CCCC(=O)Nc1cc(ccc1)OCC(O)CO
193 / Poly(2,4-dimethyl styrene) / 385 / C(c1c(C)cc(C)cc1)C
194 / Poly(p-methoxycarbonyl styrene) / 386 / C(c1ccc(C(=O)OC)cc1)C
195 / Poly(3-methyl-4-chloro styrene) / 387 / C(c1cc(C)c(Cl)cc1)C
196 / Poly(cyclohexyl -chloroacrylate) / 387 / C(Cl)(C(=O)OC1CCCCC1)C
197* / Poly(p-xylylene sebacamide) / 388 / C(=O)CCCCCCCCC(=O)NCc1ccc(cc1)CN
198 / Poly[thio bis(4-phenyl)carbonate] / 388 / C(=O)Oc1ccc(cc1)Sc1ccc(cc1)O
199* / Poly(p-chloro styrene) / 389 / C(c1ccc(Cl)cc1)C
200 / Perfluoropolymer 3 / 390 / C1(F)C(F) (F)C(F)(C(F) (F)C1(F) (F))C(F) (F)
201 / Poly(phenylmethylsilane) / 390 / Si(C)(c1ccccc1)
202 / Poly(o-chloro styrene) / 392 / C(c1c(Cl)cccc1)C
203 / Poly[2,2-butane bis{4-(2-methylphenyl)}carbonate] / 392 / C(=O)Oc1cc(C)c(cc1)C(C)(CC)c1c(C)cc(cc1)O
204 / Poly(2,5-dichloro styrene) / 393 / C(c1c(Cl)ccc(Cl)c1)C
205* / Poly(phenyl methacrylate) / 393 / C(C)(C(=O)Oc1ccccc1)C
206 / Polymethacrylonitrile / 393 / C(C)(C#N)C
207 / Poly(-p-dimethyl styrene) / 394 / C(C)(c1ccc(cc1)C)C
208 / Poly(3-fluoro-4-chloro styrene) / 395 / C(c1cc(F)c(Cl)cc1)C
209 / Poly[1,1-butane bis(4-phenyl)carbonate] / 396 / C(=O)Oc1ccc(cc1)C(CCC)c1ccc(cc1)O
210 / Poly(ethylene-2,6-naphthalenedicarboxylate) / 397 / C(=O)c1ccc2cc(ccc2c1)C(=O)OCCO
211 / Poly(m-hydroxymethyl styrene) / 398 / C(c1cc(CO)ccc1)C
212* / Poly(3,4-dichlorostyrene) / 401 / C(c1cc(Cl)c(Cl)cc1)C
213 / Polyetherimide 1 / 401 / c1ccc2c(c1)C(=O)N(C2(=O))CCCCCCN1C(=O)c2ccc(cc2C1(=O))Oc1ccc(cc1)Oc1ccc(cc1)O
214 / Poly(p-t-butyl styrene) / 402 / C(c1ccc(cc1)C(C)(C)C)C
215 / Poly(hexamethylene isophthalamide) / 403 / C(=O)c1cc(ccc1)C(=O)NCCCCCCN
216* / Poly[1,1-ethane bis(4-phenyl)carbonate] / 403 / C(=O)Oc1ccc(cc1)C(C)c1ccc(cc1)O
217 / Poly(2,4-dichloro styrene) / 406 / C(c1c(Cl)cc(Cl)cc1)C
218 / Poly[2,2-butane bis(4-phenyl)carbonate] / 407 / C(=O)Oc1ccc(cc1)C(C)(CC)c1ccc(cc1)O
219 / Poly(o-methyl styrene) / 409 / C(c1c(C)cccc1)C
220 / Poly(-methyl styrene) / 409 / C(C)(c1ccccc1)C
221 / Poly[2,2-pentane bis(4-phenyl)carbonate] / 410 / C(=O)Oc1ccc(cc1)C(C)(CCC)c1ccc(cc1)O
222* / Poly(m-phenylene isophthalate) / 411 / C(=O)c1cc(ccc1)C(=O)Oc1cc(ccc1)O
223 / Poly(p-phenyl styrene) / 411 / C(c1ccc(cc1)c2ccccc2)C
224 / Poly(oxycarbonyloxy-2-chloro-1,4-phenyleneisopropylidene-2-methyl-1,4-phenylene) / 411 / C(=O)Oc1c(Cl)cc(cc1)C(C)(C)c1c(C)cc(cc1)O
225* / Poly(p-hydroxymethyl styrene) / 413 / C(c1ccc(cc1)CO)C
226* / Poly(p-vinyl pyridine) / 415 / C(c1ccncc1)C
227* / Poly[2,2-butane bis{4-(2-chlorophenyl)}carbonate] / 415 / C(=O)Oc1cc(Cl)c(cc1)C(C)(CC)c1c(Cl)cc(cc1)O
228 / Poly(2,5-dimethyl styrene) / 416 / C(c1c(C)ccc(C)c1)C
229 / Poly(p-bromo styrene) / 417 / C(c1ccc(Br)cc1)C
230 / Poly(2-methyl-4-chloro styrene) / 418 / C(c1c(C)cc(Cl)cc1)C
231 / Poly(N-vinyl pyrrolidone) / 418 / C(N1C(=O)CCC1)C
232 / Poly(oxycarbonyloxy-2-chloro-1.4-phenyleneisopropylidene-1,4-phenylene) / 419 / C(=O)Oc1c(Cl)cc(cc1)C(C)(C)c1ccc(cc1)O
233* / Poly[2,2-propane bis{4-(2-chlorophenyl)}carbonate] / 419 / C(=O)Oc1cc(Cl)c(cc1)C(C)(C)c1c(Cl)cc(cc1)O
234 / Poly(oxy-1,4-phenylene-oxy-1,4-phenylene-carbonyl-1,4-phenylene) / 419 / c1ccc(cc1)C(=O)c1ccc(cc1)Oc1ccc(cc1)O
235 / Poly[methane bis(4-phenyl)carbonate] / 420 / C(=O)Oc1ccc(cc1)Cc1ccc(cc1)O
236 / Poly(p-hydroxybenzoate) / 420 / C(=O)c1ccc(cc1)O
237* / Poly[4,4-heptane bis(4-phenyl)carbonate] / 421 / C(=O)Oc1ccc(cc1)C(CCC)(CCC)c1ccc(cc1)O
238 / Poly[1,1-(2-methyl propane) bis(4-phenyl)carbonate] / 422 / C(=O)Oc1ccc(cc1)C(C(C)C)c1ccc(cc1)O
239 / Bisphenol-A polycarbonate / 423 / c1ccc(cc1)C(C) (C)c1ccc(cc1)OC(=O)O
240 / Poly(N-vinyl carbazole) / 423 / C(N1c2ccccc2c3ccccc13)C
241 / Poly(-vinyl naphthalene) / 424 / C(c1ccc2ccccc2c1)C
242 / Polyhexafluoropropylene / 425 / C(F)(C(F)(F)(F))C(F)(F)
243 / Poly[1,1-dichloroethylene bis(4-phenyl)carbonate] / 430 / C(=O)Oc1ccc(cc1)C(=C(Cl)(Cl))c1ccc(cc1)O
244* / Poly(-vinyl naphthalene) / 432 / C(c1cccc2ccccc12)C
245 / Poly(o-hydroxymethyl styrene) / 433 / C(c1c(CO)cccc1)C
246 / Poly(methyl -cyanoacrylate) / 433 / C(C#N)(C(=O)OC)C
247 / Poly[1,1-cyclopentane bis(4-phenyl)carbonate] / 440 / C(=O)Oc1ccc(cc1)C1(CCCC1)c1ccc(cc1)O
248* / Poly[1,1-cyclohexane bis(4-phenyl)carbonate] / 444 / C(=O)Oc1ccc(cc1)C1(CCCCC1)c1ccc(cc1)O
249 / Poly[2,2-hexafluoropropane bis(4-phenyl)carbonate] / 449 / C(=O)Oc1ccc(cc1)C(C(F)(F)(F))(C(F)(F)(F))c1ccc(cc1)O
250 / Poly[1,1-(1-phenylethane) bis(4-phenyl) carbonate] / 449 / C(=O)Oc1ccc(cc1)C(C)(c1ccccc1)c1ccc(cc1)O
251* / Poly[2,2-(1,3-dichloro-1,1,3,3,-tetrafluoro)propane bis(4-phenyl)carbonate] / 457 / C(=O)Oc1ccc(cc1)C(C(Cl)(F)(F))(C(Cl)(F)(F))c1ccc(cc1)O
252 / Poly(oxycarbonyloxy-2,6-dichloro-1,4-phenyleneisopropylidene-1,4-phenylene) / 459 / C(=O)Oc1c(Cl)cc(cc1(Cl))C(C)(C)c1ccc(cc1)O
253 / Poly(perfluorostyrene) / 467 / C(F)(c1c(F)c(F)c(F)c(F)c1(F))C(F)(F)
254 / Poly[2,2-propane bis{4-(2,6-dimethylphenyl)}carbonate] / 473 / C(=O)Oc1cc(C)c(c(C)c1)C(C)(C)c1c(C)cc(cc1(C))O
255 / Polyetherimide 6 / 473 / N1C(=O)c2c(C1(=O))cc(cc2)Oc1ccc(cc1)Sc1ccc(cc1)Oc1cc2c(cc1)C(=O)N(C2(=O))c1cc(ccc1)C(=O)c1cc(ccc1)
256 / Poly(,, -trifluoro styrene) / 475 / C(F)(c1ccccc1)C(F)(F)
257 / Poly(bisphenol-A terephthalate) / 478 / C(=O)c1ccc(cc1)C(=O)Oc1ccc(cc1)C(C)(C)c1ccc(cc1)O
258 / Poly[oxy(2,6-dimethyl-1,4-phenylene)] / 482 / c1cc(C)c(c(C)c1)O
259* / Polyetherimide 2 / 482 / c1ccc2c(c1)C(=O)N(C2(=O))c1cc(ccc1)N1C(=O)c2c(C1(=O))cc(cc2)Oc1ccc(cc1)Sc1ccc(cc1)O
260 / Polyetherimide 7 / 485 / N1C(=O)c2c(C1(=O))cc(cc2)Oc1ccc(cc1)Sc1ccc(cc1)Oc1cc2c(cc1)C(=O)N(C2(=O))c1ccccc1C(=O)c1ccc(cc1)
261* / Polyetherimide 8 / 486 / N1C(=O)c2c(C1(=O))cc(cc2)Oc1ccc(cc1)Sc1ccc(cc1)Oc1cc2c(cc1)C(=O)N(C2(=O))c1cc(ccc1)C(=O)c1ccc(cc1)
262* / Poly[oxy(2,6-diphenyl-1,4-phenylene)] / 493 / c1cc(c1ccccc1)c(c(c1ccccc1)c1)O
263 / Ultem / 493 / c1ccc2c(c1)C(=O)N(C2(=O))c1cc(ccc1)N1C(=O)c2c(C1(=O))ccc(c2)Oc1ccc(cc1)C(C)(C)c1ccc(cc1)O
264* / Polyetherimide 9 / 494 / N1C(=O)c2c(C1(=O))cc(cc2)Oc1ccc(cc1)Sc1ccc(cc1)Oc1cc2c(cc1)C(=O)N(C2(=O))c1ccc(cc1)C(=O)c1ccc(cc1)
265 / Polyetherimide 3 / 500 / c1ccc2c(c1)C(=O)N(C2(=O))c1cc(ccc1)N1C(=O)c2c(C1(=O))cc(cc2)Oc1ccc(cc1)Oc1ccc(cc1)O
266* / Poly[2,2-propane bis{4-(2,6-dichlorophenyl)}carbonate] / 503 / C(=O)Oc1cc(Cl)c(c(Cl)c1)C(C)(C)c1c(Cl)cc(cc1(Cl))O
267 / Polycarbonate 2 / 505 / C(=O)Oc1ccc(cc1)C1(C2CCC(C2)C1)c1ccc(cc1)O
268 / Polyetherimide 4 / 512 / c1ccc2c(c1)C(=O)N(C2(=O))c1cc(ccc1)N1C(=O)c2c(C1(=O))cc(cc2)Oc1ccc(cc1)C(=O)c1ccc(cc1)O
269 / Polyimide 10 / 513 / N1C(=O)c2c(C1(=O))ccc(c2)C(=O)c1ccc2c(c1)C(=O)N(C2(=O))c1cc(ccc1)C(=O)c1cc(ccc1)
270 / Polycarbonate 3 / 520 / C(=O)Oc1ccc(cc1)C1(CC2C3CCCC3C1(C2))c1ccc(cc1)O
271* / Polyetherimide 5 / 520 / c1ccc2c(c1)C(=O)N(C2(=O))c1cc(ccc1)N1C(=O)c2c(C1(=O))cc(cc2)Oc1ccc(cc1)c1ccc(cc1)O
272 / Poly[2,2-propane bis{4-(2,6-dibromophenyl)}carbonate] / 523 / C(=O)Oc1cc(Br)c(c(Br)c1)C(C)(C)c1c(Br)cc(cc1(Br))O
273 / Polyimide 1F / 533 / N1C(=O)c2c(C1(=O))ccc(c2)C(C(F)(F)(F))(C(F)(F)(F))c1ccc2c(c1)C(=O)N(C2(=O))c1cc(ccc1)C(=O)c1cc(ccc1)
274 / Polyquinoline 5 / 539 / c1cc(c1ccccc1)c2c(n1)ccc(c2)Oc1ccc2c(c1)c(c1ccccc1)cc(n2)c1ccc(cc1)Oc1ccc(cc1)
275 / Polyquinoline 1 / 541 / c1nc2c(cccc2)c(c1)c1ccc(cc1)Oc1ccc(cc1)c1c2c(cccc2)nc(c1)c1cc(ccc1)
276 / Poly[3,5-(4-phenyl-1,2,4-triazole)-1,4-phenylene-3,5-(4-phenyl-1,2,4-triazole)-1,3-phenylene] / 543 / C1=NN=C(N1(c1ccccc1))c1ccc(cc1)C1=NN=C(N1(c1ccccc1))c1cc(ccc1)
277 / Poly(m-phenylene isophthalamide) / 545 / C(=O)c1cc(ccc1)C(=O)Nc1cc(ccc1)N
278* / Polyquinoline 2 / 546 / c1nc2c(cccc2)c(c1c3ccccc3)c1ccc(cc1)Oc1ccc(cc1)c1c2c(cccc2)nc(c1c3ccccc3)c1cc(ccc1)
279 / Torlon / 550 / NC(=O)c1ccc2c(c1)C(=O)N(C2(=O))c1ccc(cc1)Cc1ccc(cc1)
280* / Polyimide 3F / 561 / N1C(=O)c2c(C1(=O))ccc(c2)C(C(F)(F)(F))(C(F)(F)(F))c1ccc2c(c1)C(=O)N(C2(=O))c1cc(ccc1)C(=O)c1ccc(cc1)
281 / Polyimide 2F / 562 / N1C(=O)c2c(C1(=O))ccc(c2)C(C(F)(F)(F))(C(F)(F)(F))c1ccc2c(c1)C(=O)N(C2(=O))c1ccccc1C(=O)c1ccc(cc1)
282 / Polyquinoline 9 / 573 / c1cc(c1ccccc1)c2c(n1)ccc(c2)Oc1ccc2c(c1)c(c1ccccc1)cc(n2)c1ccc(cc1)
283* / Polyquinoline 6 / 578 / c1c(c1ccccc1)c(c1ccccc1)c2c(n1)ccc(c2)Oc1ccc2c(c1)c(c1ccccc1)c(c1ccccc1)c(n2)c1ccc(cc1)Oc1ccc(cc1)
284 / Polyphenolphthalein 2 / 580 / C(=O)c1ccc(cc1)C1(c1ccccc1C(=O)O1)c1ccc(cc1)C(=O)Oc1ccc(cc1)c1ccc(cc1)O
285 / Polyquinoline 7 / 581 / c1cc(c1ccccc1)c2c(n1)ccc(c2)Oc1ccc2c(c1)c(c1ccccc1)cc(n2)c1ccc(cc1)c1ccc(cc1)
286 / Polyphenolphthalein 3 / 583 / C(=O)c1ccc(cc1)C1(c1ccccc1C(=O)O1)c1ccc(cc1)C(=O)Oc1ccc(cc1)C1(c1ccccc1C(=O)O1)c1ccc(cc1)O
287* / Polyimide 4F / 584 / N1C(=O)c2c(C1(=O))ccc(c2)C(C(F)(F)(F))(C(F)(F)(F))c1ccc2c(c1)C(=O)N(C2(=O))c1ccc(cc1)C(=O)c1ccc(cc1)
288 / Polyphenolphthalein 1 / 593 / C(=O)c1ccc(cc1)C1(c1ccccc1C(=O)O1)c1ccc(cc1)C(=O)Nc1ccc(cc1)Oc1ccc(cc1)N
289 / Polyquinoline 3 / 599 / c1nc2c(cccc2)c(c1)c1ccc(cc1)Oc1ccc(cc1)c1c2c(cccc2)nc(c1)c1ccc(cc1)Oc1ccc(cc1)
290* / Poly(p-phenylene terephthalamide) / 600 / C(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1)N
291 / Polyimide 11 / 606 / N1C(=O)c2c(C1(=O))ccc(c2)C(=O)c1ccc2c(c1)C(=O)N(C2(=O))c1ccc(cc1)
292 / Polyetherimide 12 / 615 / N1C(=O)c2c(C1(=O))ccc(c2)Oc1ccc2c(c1)C(=O)N(C2(=O))c1ccc(cc1)
293 / Polyquinoline 4 / 618 / c1nc2c(cccc2)c(c1c3ccccc3)c1ccc(cc1)Oc1ccc(cc1)c1c2c(cccc2)nc(c1c3ccccc3)c1ccc(cc1)Oc1ccc(cc1)
294 / Polyquinoline 10 / 618 / c1c(c1ccccc1)c(c1ccccc1)c2c(n1)ccc(c2)Oc1ccc2c(c1)c(c1ccccc1)c(c1ccccc1)c(n2)c1ccc(cc1)
295* / Polyquinoline 8 / 624 / c1c(c1ccccc1)c(c1ccccc1)c2c(n1)ccc(c2)Oc1ccc2c(c1)c(c1ccccc1)c(c1ccccc1)c(n2)c1ccc(cc1)c1ccc(cc1)
296 / Polytricyclic 1 / 626 / c1cnc2c(n1)cc3c(c2)ncc(n3)c1ccc(cc1)Oc1ccc(cc1)
297* / Polyphenolphthalein 4 / 658 / C(=O)c1ccc(cc1)C1(c1ccccc1C(=O)O1)c1ccc(cc1)C(=O)Nc1ccc(cc1)C1(c1ccccc1C(=O)O1)c1ccc(cc1)N
298 / Polytricyclic 3 / 668 / c1c(c1ccccc1)nc2c(n1)cc3c(c2)nc(c1ccccc1)c(n3)c1cc(ccc1)
299* / Polytricyclic 2 / 668 / c1c(c1ccccc1)nc2c(n1)cc3c(c2)nc(c1ccccc1)c(n3)c1ccc(cc1)
300 / Polyphenolphthalein 5 / 673 / C(=O)c1ccc(cc1)C1(c1ccccc1C(=O)O1)c1ccc(cc1)C(=O)Nc1ccc(cc1)C1(c1ccccc1C(=O)N1)c1ccc(cc1)N

Table S2: Polyethylene functional group substitutions

CH3 / CH2C(=O)F / CH2C6H4(SO3H) / CH2NH-ONa / CH2C(=S)NH2
CH2CH=CH2 / CH2C(=O)Cl / CH2C6H4(OH) / CH2NH-OK / CH2C(=S)CH3
CH2C≡CH / CH2C(=O)I / CH2C6H4(COOH) / CH2N1CC1 / CH2(O=)S(=O)NH2
CH2CH=C=CH2 / CH2C(=NH)CH3 / CH2C6H4(SH) / CH2B(OLi)2 / CH2P(=O)(OH)2
CH2C6H5 / CH2C(=CH2)NH2 / CH2C6H4(CH=CH2) / CH2B(ONa)2 / CH2OP(=O)(OH)2
CH2F / CH2N=C=NH / CH2C6H4(CH=C=CH2) / CH2B(OK)2 / CH2B(OH)2
CH2Cl / CH2CH=N-OH / CH2C6H4(C≡CH) / CH2CH(OOH)2 / CH2C(=O)OLi
CH2I / CH2NH-OH / CH2C6H4(C(=O)CH3) / CH2C(=O)-NH-C(=O)CH3 / CH2C(=O)ONa
CH2COOH / CH2SH / CH2C6H4(O-C(=O)NH2) / CH2N=N-CH3 / CH2C(=O)OK
CH2OH / CH2SO3H / CH2C6H4ON=O / CH2O-NO2 / CH2OLi
CH2CH=C=O / CH2S-CH3 / CH2C6H4(N=C=S) / CH2N≡C / CH2ONa
CH2C(OH)=CH2 / CH2S-S-CH3 / CH2C6H4(N=N=N) / CH2CN / CH2OK
CH2OCH3 / CH2S(=O)CH3 / CH2C6H4CN / CH2O-C(=O)OCH3 / CH2O-C(=O)NH2
CH2O-OCH3 / CH2(O=)S(=O)CH3 / CH2O-C(CH3)2-OCH3 / CH2CHCH2O(ring) / CH2OC≡N
CH2C(=O)H / CH2S(=O)OH / CH2CH-(OCH3)2 / CH2NH2 / CH2N=C=O
CH2C(=O)CH3 / CH2S-C≡N / CH2(HO)-CH-OCH3 / CH2NO2 / CH2ON=O
CH2N=C=S / CH2NH-Oli / CH2C(=O)NH2 / CH2N=O

Table S3: Block copolymer fragments

CH2-CH2-CH2-CH2 / CH2-GeF2-SiCl2-SiCl2 / CH2-SiCl2-GeF2-GeCl2 / GeF2-SiF2-GeF2-SiF2
CH2-CH2-CH2-GeF2 / CH2-GeCl2-CH2-GeCl2 / CH2-SiCl2-GeF2-SiF2 / GeF2-SiF2-GeF2-SiCl2
CH2-CH2-CH2-GeCl2 / CH2-GeCl2-CH2-SiF2 / CH2-SiCl2-GeF2-SiCl2 / GeF2-SiF2-GeCl2-GeCl2
CH2-CH2-CH2-SiF2 / CH2-GeCl2-CH2-SiCl2 / CH2-SiCl2-GeCl2-GeF2 / GeF2-SiF2-GeCl2-SiF2
CH2-CH2-CH2-SiCl2 / CH2-GeCl2-GeF2-GeF2 / CH2-SiCl2-GeCl2-GeCl2 / GeF2-SiF2-GeCl2-SiCl2
CH2-CH2-GeF2-GeF2 / CH2-GeCl2-GeF2-GeCl2 / CH2-SiCl2-GeCl2-SiF2 / GeF2-SiF2-SiF2-GeCl2
CH2-CH2-GeF2-GeCl2 / CH2-GeCl2-GeF2-SiF2 / CH2-SiCl2-GeCl2-SiCl2 / GeF2-SiF2-SiF2-SiF2
CH2-CH2-GeF2-SiF2 / CH2-GeCl2-GeF2-SiCl2 / CH2-SiCl2-SiF2-GeF2 / GeF2-SiF2-SiF2-SiCl2
CH2-CH2-GeF2-SiCl2 / CH2-GeCl2-GeCl2-GeF2 / CH2-SiCl2-SiF2-GeCl2 / GeF2-SiF2-SiCl2-GeCl2
CH2-CH2-GeCl2-GeF2 / CH2-GeCl2-GeCl2-GeCl2 / CH2-SiCl2-SiF2-SiF2 / GeF2-SiF2-SiCl2-SiF2
CH2-CH2-GeCl2-GeCl2 / CH2-GeCl2-GeCl2-SiF2 / CH2-SiCl2-SiF2-SiCl2 / GeF2-SiF2-SiCl2-SiCl2
CH2-CH2-GeCl2-SiF2 / CH2-GeCl2-GeCl2-SiCl2 / CH2-SiCl2-SiCl2-GeF2 / GeF2-SiCl2-GeF2-SiCl2
CH2-CH2-GeCl2-SiCl2 / CH2-GeCl2-SiF2-GeF2 / CH2-SiCl2-SiCl2-GeCl2 / GeF2-SiCl2-GeCl2-GeCl2
CH2-CH2-SiF2-GeF2 / CH2-GeCl2-SiF2-GeCl2 / CH2-SiCl2-SiCl2-SiF2 / GeF2-SiCl2-GeCl2-SiF2
CH2-CH2-SiF2-GeCl2 / CH2-GeCl2-SiF2-SiF2 / CH2-SiCl2-SiCl2-SiCl2 / GeF2-SiCl2-GeCl2-SiCl2
CH2-CH2-SiF2-SiF2 / CH2-GeCl2-SiF2-SiCl2 / GeF2-GeF2-GeF2-GeF2 / GeF2-SiCl2-SiF2-GeCl2
CH2-CH2-SiF2-SiCl2 / CH2-GeCl2-SiCl2-GeF2 / GeF2-GeF2-GeF2-GeCl2 / GeF2-SiCl2-SiF2-SiF2
CH2-CH2-SiCl2-GeF2 / CH2-GeCl2-SiCl2-GeCl2 / GeF2-GeF2-GeF2-SiF2 / GeF2-SiCl2-SiF2-SiCl2
CH2-CH2-SiCl2-GeCl2 / CH2-GeCl2-SiCl2-SiF2 / GeF2-GeF2-GeF2-SiCl2 / GeF2-SiCl2-SiCl2-GeCl2
CH2-CH2-SiCl2-SiF2 / CH2-GeCl2-SiCl2-SiCl2 / GeF2-GeF2-GeCl2-GeCl2 / GeF2-SiCl2-SiCl2-SiF2
CH2-CH2-SiCl2-SiCl2 / CH2-SiF2-CH2-SiF2 / GeF2-GeF2-GeCl2-SiF2 / GeF2-SiCl2-SiCl2-SiCl2
CH2-GeF2-CH2-GeF2 / CH2-SiF2-CH2-SiCl2 / GeF2-GeF2-GeCl2-SiCl2 / GeCl2-GeCl2-GeCl2-GeCl2
CH2-GeF2-CH2-GeCl2 / CH2-SiF2-GeF2-GeF2 / GeF2-GeF2-SiF2-GeCl2 / GeCl2-GeCl2-GeCl2-SiF2
CH2-GeF2-CH2-SiF2 / CH2-SiF2-GeF2-GeCl2 / GeF2-GeF2-SiF2-SiF2 / GeCl2-GeCl2-GeCl2-SiCl2
CH2-GeF2-CH2-SiCl2 / CH2-SiF2-GeF2-SiF2 / GeF2-GeF2-SiF2-SiCl2 / GeCl2-GeCl2-SiF2-SiF2
CH2-GeF2-GeF2-GeF2 / CH2-SiF2-GeF2-SiCl2 / GeF2-GeF2-SiCl2-GeCl2 / GeCl2-GeCl2-SiF2-SiCl2
CH2-GeF2-GeF2-GeCl2 / CH2-SiF2-GeCl2-GeF2 / GeF2-GeF2-SiCl2-SiF2 / GeCl2-GeCl2-SiCl2-SiF2
CH2-GeF2-GeF2-SiF2 / CH2-SiF2-GeCl2-GeCl2 / GeF2-GeF2-SiCl2-SiCl2 / GeCl2-GeCl2-SiCl2-SiCl2
CH2-GeF2-GeF2-SiCl2 / CH2-SiF2-GeCl2-SiF2 / GeF2-GeCl2-GeF2-GeCl2 / GeCl2-SiF2-GeCl2-SiF2
CH2-GeF2-GeCl2-GeF2 / CH2-SiF2-GeCl2-SiCl2 / GeF2-GeCl2-GeF2-SiF2 / GeCl2-SiF2-GeCl2-SiCl2
CH2-GeF2-GeCl2-GeCl2 / CH2-SiF2-SiF2-GeF2 / GeF2-GeCl2-GeF2-SiCl2 / GeCl2-SiF2-SiF2-SiF2
CH2-GeF2-GeCl2-SiF2 / CH2-SiF2-SiF2-GeCl2 / GeF2-GeCl2-GeCl2-GeCl2 / GeCl2-SiF2-SiF2-SiCl2
CH2-GeF2-GeCl2-SiCl2 / CH2-SiF2-SiF2-SiF2 / GeF2-GeCl2-GeCl2-SiF2 / GeCl2-SiF2-SiCl2-SiF2
CH2-GeF2-SiF2-GeF2 / CH2-SiF2-SiF2-SiCl2 / GeF2-GeCl2-GeCl2-SiCl2 / GeCl2-SiF2-SiCl2-SiCl2
CH2-GeF2-SiF2-GeCl2 / CH2-SiF2-SiCl2-GeF2 / GeF2-GeCl2-SiF2-GeCl2 / GeCl2-SiCl2-GeCl2-SiCl2
CH2-GeF2-SiF2-SiF2 / CH2-SiF2-SiCl2-GeCl2 / GeF2-GeCl2-SiF2-SiF2 / GeCl2-SiCl2-SiF2-SiF2
CH2-GeF2-SiF2-SiCl2 / CH2-SiF2-SiCl2-SiF2 / GeF2-GeCl2-SiF2-SiCl2 / GeCl2-SiCl2-SiF2-SiCl2
CH2-GeF2-SiCl2-GeF2 / CH2-SiF2-SiCl2-SiCl2 / GeF2-GeCl2-SiCl2-GeCl2
CH2-GeF2-SiCl2-GeCl2 / CH2-SiCl2-CH2-SiCl2 / GeF2-GeCl2-SiCl2-SiF2
CH2-GeF2-SiCl2-SiF2 / CH2-SiCl2-GeF2-GeF2 / GeF2-GeCl2-SiCl2-SiCl2

Figure S1: Sensitivity analysis showing descriptor importance for PLS models of the HOMO-LUMO Gaps of block copolymers.

Figure S2: Sensitivity analysis showing descriptor importance for PLS models of the Electronic Polarizabilities of block copolymers.