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. 2024 Jul 8;9(29):31694–31702. doi: 10.1021/acsomega.4c02393

Table 2. Predicted Melting Points for 39 Newly Synthesized Ionic Liquidsa.

name Tm,expb Tm,pred(transformerCNN)c Tm,pred(transformerCNF)d Tm,pred(pSCNN)
1-butyl-3-methylimidazolium hydrogen sulfate 293 311 300 293.4
1-ethyl-3-methylimidazolium hydrogen sulfate 300 296 280 277.1
N-methyl-N-propylpyrrolidinium acetate 289.8 291 310 280.4
N-ethyl-N-methylmorpholinium bromide 445.6 413 440 420.5
1-butyl-3-methylimidazolium bromide 352.1 315 330 346.1
1-butyl-3-methylimidazolium trifluoromethanesulfonate 291.1 300 290 294.3
1-butyl-1-methylpiperidinium trifluoromethanesulfonate 309.1 330 350 348.6
1-butylpyridinium chloride 405.4 357 350 366.9
1-(2-Methoxyethyl)-1-methylpyrrolidinium hexafluorophosphate 307 311 300 313.1
1-butyl-1-methylpyrrolidinium bis(fluorosulfonyl)amide 253.5 288 270 277.2
1-ethyl-3-methylimidazolium bromide 350.2 354 360 348.6
1-butyl-3-methylpyridinium hexafluorophosphate 324.8 331 350 323.1
1-butyl-1-methylpiperidinium hexafluorophosphate 354.7 403 400 405.7
1-butyl-1-methylpyrrolidinium hexafluorophosphate 359.7 393 380 364.6
1-(2-hydroxyethyl)-3-methylimidazolium nonafluoro-1-butanesulfonate 251.5 293 280 322.4
1-(2-hydroxyethyl)-3-methylimidazolium perfluoropentanoate 294.8 271 280 285.0
1-ethyl-4-methylpyridinium bis((trifluoromethyl)sulfonyl)amide 288 298 290 287.4
1-ethyl-2-methylpyridinium bis((trifluoromethyl)sulfonyl)amide 289 281 290 293.4
N-(3-cyanopropyl)pyridinium tricyanomethanide 305.2 313 330 303.0
choline tosylate 378.1 393 380 389.8
1-ethylpyridinium 4-methylbenzenesulfonate 374.1 350 350 368.9
1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide 266.6 263 250 266.8
1-ethyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide 256 268 260 261.8
1-ethyl-3-methylimidazolium trifluoromethanesulfonate 262.6 299 270 270.9
1-ethyl-3-methylimidazolium 4-methylbenzenesulfonate 328.2 349 350 338.5
1-ethyl-3-methylimidazolium thiocyanate 266 283 280 276.4
1-ethyl-3-methyl-1H-imidazolium tricyanomethanide 274.9 274 270 281.2
1-ethyl-3-methylimidazolium dimethylphosphate 312.9 280 270 306.0
tetrabutylphosphonium bromide 376.1 370 380 393.5
1-ethyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide 259.1 268 260 260.6
1-ethyl-3-methylimidazolium tetrafluoroborate 284.1 270 270 281.5
N,N,N-triethylhexan-1-aminium trifluoromethanesulfonate 347.83 319 330 351.8
N,N,N-triethylhexan-1-aminium tricyanomethanide 290.03 270 280 300.1
N-decyl-N-methylmorpholinium trifluoromethanesulfonate 349.2 350 340 353.9
3-ethylthiazolium bis((trifluoromethyl)sulfonyl)amide 303.1 303 300 324.5
cetylpyridinium chloride 354.1 343 340 364.5
1-hexadecyl-1-methylpiperidinium acetylsalicylate 303.9 309 310 350.3
1-hexadecyl-1-methylpiperidinium chloride 365.9 393 390 374.1
3-methyl-1-octadecyl-1H-imidazolium bis((trifluoromethyl)sulfonyl)amide 328.1 306 300 318.0
MAE   17.8 16.3 13.4
RMSE   22.4 20.9 20.6
a

Units are in Kelvin (K).

b

Taken from ref (11).

c

Evaluated with the model in ref (26).

d

Evaluated with the model in ref (27).