Supplementary Database Table

Supplementary Database Table

Compound Melting Points K Experimental Calculated using all data four points

n-Alkanes1

C4H10 butane / 134.9 / 132.5 / 111.9
C6H14 n-hexane / 177.8 / 182.4 / 171.4
C8H18 n-octane / 216.4 / 217.2 / 211.2
C10H22 n-decane / 243.5 / 242.8 / 239.6
C12H26 dodecane / 263.6 / 262.4 / 261
C14H30 tetradecane / 279 / 278 / 277.6
C16H34 hexadecane / 291.3 / 290.6 / 291
C18H38 octadecane / 301.3 / 301 / 301.9
C20H42 n-eicosane / 311.2 / 309.8 / 311
C22H46 docosane / 315.2 / 317.2 / 318.7
C24H50 n-tetracosane / 324.1 / 323.7 / 325.3
C26H54 n-hexacosane / 329.3 / 329.3 / 331
C28H58 n-octacosane / 334.6 / 334.3 / 336
C30H62 n-triacontane / 339.1 / 338.6 / 340.4
C32H66 n-dotriacontane / 342.9 / 342.6 / 344.3
C34H70 tetratriacontane / 345.9 / 346.1 / 347.9
C36H74 hexatriacontane / 349.2 / 349.2 / 351
C38H78 octatriacontane / 352.2 / 352.1 / 353.9
C40H82 tetracontane / 354.7 / 354.7 / 356.5
C42H86 dotetracontane / 356.2 / 357.1 / 358.9
C44H90 tetratetracontane / 359.7 / 359.3 / 361.1
C46H94 hexatetracontane / 362.2 / 361.4 / 363.1
C48H98 octatetracontane / 372.2 / 363.2 / 364.9
C50H102 pentacontane / 365.2 / 365 / 366.6
C52H106 dopentacontane / 363.5 / 366.6 / 368.2
C56H114 hexapentacontane / 363.2 / 369.5 / 371.1
C58H118 octapentacontane / 372.2 / 370.9 / 372.4
C60H122 hexacontane / 371.7 / 372.1 / 373.6
C64H130 tetrahexacontane / 375.2 / 374.4 / 375.8
C66H134 hexahexacontane / 376.8 / 375.4 / 376.8
C70H142 heptacontane / 378.2 / 377.3 / 378.7
C72H146 doheptacontane / 378.2 / 378.2 / 379.6
C80H162 octacontane / 381.2 / 381.3 / 382.6
C82H166 dooctacontane / 383.5 / 382 / 383.2
C94H192 tetranonacontane / 387.6 / 385.5 / 386.7
C96H196 hexanonacontane / 385.2 / 386 / 387.2
C100H202 hectane / 388.3 / 387 / 388.1
C102H206 / 388.9 / 387.5 / 388.5
C104H210 / 388.2 / 387.9 / 389
C120H242 / 392.2 / 390.9 / 391.8
C140H282 / 394.2 / 393.7 / 394.5
C144H290 / 393.2 / 394.2 / 395
C150H302 / 396.4 / 394.8 / 395.6
C160H322 / 395.4 / 395.8 / 396.6
C168H338 / 396 / 396.5 / 397.3
C192H386 / 397.5 / 398.3 / 399
C198H398 / 399.8 / 398.7 / 399.4
C216H434 / 397.2 / 399.7 / 400.3
C246H494 / 401.8 / 401.1 / 401.6
C288H578 / 402 / 402.6 / 403
C384H770 / 404.5 / 404.7 / 405.1
C390H782 / 405.2 / 404.8 / 405.2
C5H12 pentane / 143.5 / 130.5 / 146.8
C7H16 heptane / 182.5 / 183.6 / 193.3
C9H20 nonane / 219.7 / 219.9 / 226
C11H24 n-undecane / 247.6 / 246.3 / 250.1
C13H28 tridecane / 267.8 / 266.3 / 268.7
C15H32 n-pentadecane / 283.1 / 281.9 / 283.4
C17H36 n-heptadecane / 295.1 / 294.5 / 295.4
C19H40 nonadecane / 305.3 / 304.9 / 305.3
C21H44 n-heneicosane / 313.7 / 313.6 / 313.7
C23H48 n-tricosane / 320.8 / 320.9 / 320.8
C25H52 n-pentacosane / 326.6 / 327.3 / 327
C27H56 n-heptacosane / 332.2 / 332.8 / 332.4
C29H60 nonacosane / 337.2 / 337.6 / 337.1
C31H64 untriacontane / 341.2 / 341.9 / 341.3
C33H68 triatriacontane / 344 / 345.7 / 345
C35H72 pentatriacontane / 348.2 / 349.1 / 348.4
C37H76 heptatriacontane / 350.9 / 352.2 / 351.4
C39H80 nonatriacontane / 353.2 / 354.9 / 354.2
C41H84 henetetracontane / 354.9 / 357.5 / 356.7
C43H88 tritetracontane / 358.7 / 359.8 / 359
C45H92 pentatetracontane / 360.4 / 361.9 / 361.1
C61H124 henihexacontane / 373.5 / 363.9 / 363.1
C65H132 pentahexacontane / 375.3 / 375.3 / 374.5
C67H136 heptahexacontane / 377.3 / 377.3 / 376.6
C69H140 nonahexacontane / 377.9 / 378.3 / 377.6
1-Alkenes2,3
C6H12 1-hexene / 133.4 / 111.9 / 104.7
C8H16 1-octene / 171.5 / 169.9 / 165.7
C10H20 1-decene / 207.2 / 210 / 207.8
C12H24 1-dodecene / 238.2 / 238.6 / 237.7
C14H28 1-tetradecene / 260.4 / 260.2 / 259.9
C16H32 1-hexadecene / 277.5 / 276.9 / 277.1
C18H34 1-octadecene / 290.2 / 290.3 / 290.8
C20H40 1-eicocene / 302.2 / 301.3 / 302
C24H48 1-tetracocene / 319.7 / 318.2 / 319
C7H14 1-heptene / 154.3 / 152.3 / 125.7
C9H18 1-nonene / 192.2 / 195.7 / 172.9
C11H22 1-undecene / 224.2 / 227.3 / 213.3
C13H26 1-tridecene / 250.2 / 250.8 / 243.6
C15H30 1-pentadecene / 269.2 / 269 / 266.2
C17H34 1-heptadecene / 284.2 / 283.4 / 283.6
C19H38 1-nonadecene / 296.2 / 295.3 / 297.2
C21H42 1-heneicocene / 308.7 / 305.1 / 308.3
2-Methylalkanes2,3
C8H18 2-methylheptane / 164.2 / 152.2 / 132.6
C10H22 2-methylnonane / 198.8 / 192.9 / 187.1
C12H26 2-methylundecane / 215.2 / 223.7 / 219.8
C14H30 2-methyltridecane / 246.7 / 246.9 / 244.6
C16H34 2-methylpentadecane / 263.8 / 265 / 263.7
C18H38 2-methylheptadecane / 278.9 / 279.6 / 278.9
C20H42 2-methylnonadecane / 291.3 / 291.5 / 291.2
C24H50 2-methyltricosane / 315.2 / 309.8 / 310.1
C34H70 2-methyltritricontane4 / 339.5 / 337.9 / 338.6
C36H74 2-methylpentatricontane4 / 341.5 / 341.7 / 342.5
C7H16 2-methylhexane / 154.9 / 155.9 / 191.1
C9H20 2-methyloctane / 193.1 / 194.6 / 216.6
C11H24 2-methyldecane / 224.3 / 223.1 / 236.3
C13H28 2-methyldodecane / 247.2 / 245.1 / 252.3
C15H32 2-methyltetradecane / 264.3 / 262.4 / 265.6
C17H36 2-methylhexadecane / 278.1 / 276.4 / 276.8
C19H40 2-methyloctadecane / 284.4 / 288.1 / 286.5
C21H44 2-methyleicosane / 295.8 / 297.9 / 294.8
3-Methylalkane2,3
C11H24 3-methyldecane / 193.7 / 188.8 / 158.3
C13H28 3-methyldodecane / 213.7 / 218.9 / 200.3
C15H32 3-methyltetradecane / 237.2 / 241.8 / 233.1
C17H36 3-methylhexadecane / 258.5 / 259.8 / 258
C19H40 3-methyloctadecane / 275.4 / 274.4 / 277.1
C21H44 3-methyleicosane / 292.7 / 286.4 / 292.1
C10H22 (DL)3-methylnonane / 188.5 / 187.4 / 169
C12H26 dl 3-methylundecane / 215.2 / 214.8 / 199.4
C14H30 3-methyltridecane / 235.7 / 236.3 / 227
C16H34 3-methylpentadecane / 249.4 / 253.6 / 249.1
C18H38 3-methylheptadecane / 267 / 267.7 / 266.8
C20H42 3-methylnonadecane / 280.8 / 279.5 / 281.1
C22H46 3-methyluneicosane / 293 / 289.6 / 292.8
4-Methylalkanes2,3
C13H28 4-methyldodecane / 220.4 / 220.9 / 214.7
C15H32 4-methyltetradecane / 242.7 / 240.7 / 235.2
C17H36 4-methylhexadecane / 258.4 / 256.7 / 253.1
C19H40 4-methyloctadecane / 268.7 / 270 / 268.1
C21H44 4-methyleicosane / 279.4 / 281.2 / 280.6
C23H48 4-methyldocosane / 291.6 / 290.7 / 291.1
C10H22 (DL)4-methylnonane / 174.7 / 176.1 / 174.2
C12H26 4-methylundecane / 204.2 / 205.6 / 205.2
C14H30 4-methyltridecane / 229.7 / 228.9 / 229.9
C16H34 4-methylpentadecane / 249.7 / 247.5 / 249.3
C18H38 4-methylheptadecane / 264.9 / 262.7 / 265
C20H42 4-methylnonadecane / 271.9 / 275.3 / 277.9
C22H46 4-methyluneicosane / 285.7 / 285.9 / 288.7
4-Methylalkanes5
C13H28 5-methyldodecane / 204.2 / 203.9 / 196.4
C15H32 5-methyltetradecane / 223.9 / 225.4 / 218.3
C17H36 5-methylhexadecane / 241.3 / 243.6 / 239.4
C19H40 5-methyloctadecane / 257.4 / 258.6 / 257.3
C21H44 5-methyleicosane / 271.2 / 271.2 / 272.2
C23H48 5-methyldocosane / 285 / 281.9 / 284.6
C12H26 5-methylundecane / 203.2 / 203.9 / 188.4
C14H30 5-methyltridecane / 224.7 / 224.2 / 208.3
C16H34 5-methylpentadecane / 242.2 / 241.5 / 230.3
C18H38 5-methylheptadecane / 253.3 / 255.9 / 249.7
C20H42 5-methylnonadecane / 266.2 / 268.1 / 265.9
C22H46 5-methyluneicosane / 278.6 / 278.5 / 279.4
C24H50 5-methyltricosane / 290.9 / 287.5 / 290.6
2,3-Dimethylalkanes2,3
C14H30 2,3-dimethyldodecane / 222.6 / 219 / 222.2
C16H34 2,3-dimethyltetradecane / 245.3 / 243.4 / 245.8
C18H38 2,3-dimethylhexadecane / 264.4 / 262.2 / 264.1
C20H42 2,3-dimethyloctadecane / 272.1 / 277.3 / 278.8
C11H24 2,3-dimethylnonane / 155.5 / 172.1 / 177.9
C13H28 2,3-dimethylundecane / 205.7 / 201.5 / 206.2
C15H32 2,3-dimethyltridecane / 230.2 / 227.9 / 229.9
C17H36 2,3-dimethylpentadecane / 249.4 / 249.1 / 248.9
C19H40 2,3-dimethylheptadecane / 263.7 / 266.2 / 264.4
C21H44 2,3-dimethylnonadecane / 277.5 / 280.1 / 277.2
2,4-Dimethylalkanes2,3
C15H32 2,4-dimethyltridecane / 229.2 / 225.9 / 227.3
C17H36 2,4-dimethylpentadecane / 248.2 / 246.2 / 246.7
C19H40 2,4-dimethylheptadecane / 262.2 / 262.4 / 261.3
C21H44 2,4-dimethylnonadecane / 273.2 / 275.8 / 273.1
C12H26 2,4-dimethyldecane / 183.2 / 182.7 / 196.9
C14H30 2,4-dimethyldodecane / 208.7 / 211.1 / 219.3
C16H34 2,4-dimethyltetradecane / 236.1 / 233.2 / 237.4
C18H38 2,4-dimethylhexadecane / 252.2 / 250.9 / 252.5
C20H42 2,4-dimethyloctadecane / 265.7 / 265.4 / 265.1
C22H46 2,4-dimethyleicosane / 275.7 / 277.5 / 275.9
2,4,6-Trimethylalkanes5
C15H32 2,4,6-trimethyldodecane / 161.2 / 156.5 / 128.7
C17H36 2,4,6-trimethyltetradecane / 181.2 / 188.1 / 178.1
C19H40 2,4,6-trimethylhexadecane / 208.2 / 212.8 / 212.8
C21H44 2,4,6-trimethyloctadecane / 240.2 / 232.5 / 238.5
C16H34 2,4,6-trimethyltridecane / 171.2 / 167.1 / 134
C18H38 2,4,6-trimethylpentadecane / 198.2 / 204.2 / 193.4
C20H42 2,4,6-trimethylheptadecane / 225.2 / 231.4 / 231.9
C22H46 2,4,6-trimethylnonadecane / 261.2 / 252.4 / 258.8
Alkylcyclopentanes6
C10H20 pentylcyclopentane / 190.2 / 188.7 / 196.8
C12H24 heptylcyclopentane / 220.2 / 220.3 / 225.5
C14H28 nonylcyclopentane / 244.2 / 244.3 / 247.4
C16H32 undecylcyclopentane / 263.2 / 262.9 / 264.7
C18H36 tridecylcyclopentane / 278.2 / 277.8 / 278.7
C20H40 pentadecylcyclopentane / 290.2 / 290 / 290.3
C22H44 heptadecylcyclopentane / 300.2 / 300.1 / 300
C24H48 nonadecylcyclopentane / 308.2 / 308.7 / 308.3
C9H18 n-butylcyclopentane / 165.2 / 160.5 / 172.3
C11H18 n-hexylcyclopentane / 200.2 / 200.2 / 207.6
C13H26 n-octylcyclopentane / 229.2 / 229.1 / 233.8
C15H30 n-decylcyclopentane / 251 / 251.1 / 254.1
C17H34 n-dodecylcyclopentane / 268.2 / 268.4 / 270.2
C19H38 n-tetradecylcyclopentane / 282.2 / 282.3 / 283.3
C21H44 n-hexadecylcyclopentane / 294.2 / 293.7 / 294.1
C23H46 n-octadecylcyclopentane / 303.2 / 303.3 / 303.3
C25H50 n-eicosylcyclopentane / 311.2 / 311.4 / 311.2
Alkylcyclohexanes6
C10H20 n-butylcyclohexane / 198.4 / 200 / 202.4
C14H28 n-octylcyclohexane / 253.5 / 253.6 / 254.5
C16H32 n-decylcyclohexane / 271.4 / 271.4 / 271.9
C18H36 n-dodecylcyclohexane / 285.7 / 285.5 / 285.8
C22H44 n-hexadecylcyclohexane / 306.8 / 306.7 / 306.7
C24H48 n-octadecylcyclohexane / 314.6 / 314.8 / 314.7
C26H52 n-eicosanylcyclohexane / 321.7 / 321.7 / 321.6
C11H22 n-pentylcyclohexane / 230.2 / 217.3 / 217.9
C13H26 n-heptylcyclohexane / 243.2 / 243.3 / 243.8
C15H30 n-nonylcyclohexane / 263 / 263.1 / 263.6
C21H42 n-pentadecylcyclohexane / 302.2 / 301.9 / 302.2
C23H46 n-heptadecylcyclohexane / 311 / 310.6 / 311
C25H50 n-nonadecylcyclohexane / 318.4 / 318.1 / 318.4
C37H74 n-hentriacontylcyclohexane / 346.5 / 346.8 / 347
C41H82 n-pentatriacontylcyclohexane / 352.3 / 352.8 / 353
n-Alkylbenzenes6
C10H14 n-butylbenzene / 185.3 / 174.9 / 171.4
C12H18 hexylbenzene / 212.2 / 211 / 208.5
C14H22 octylbenzene / 237.2 / 238.5 / 237.2
C16H26 n-decylbenzene / 258.8 / 259.5 / 258.7
C18H30 n-dodecylbenzene / 275.2 / 275.9 / 275.6
C20H34 n-tetradecylbenzene / 289.2 / 289.1 / 289.1
C22H38 n-hexadecylbenzene / 300.2 / 299.9 / 300.1
C24H42 n-octadecylbenzene / 309.2 / 309 / 309.3
C26H46 n-eicosylbenzene / 317.2 / 316.7 / 317.1
C28H50 n-docosylbenzene / 324.2 / 323.4 / 323.8
C11H16 n-pentylbenzene / 198.2 / 194.4 / 188.4
C13H20 n-heptylbenzene / 225.2 / 225.3 / 220.3
C15H24 n-nonylbenzene / 249.2 / 249.5 / 246.2
C17H28 n-undecylbenzene / 268.2 / 268.2 / 266.2
C19H32 n-tridecylbenzene / 283.2 / 283 / 281.9
C21H36 n-pentadecylbenzene / 295.2 / 295.1 / 294.6
C23H40 n-heptadecylbenzene / 305.2 / 305.1 / 304.9
C25H44 n-nonadecylbenzene / 313.2 / 313.5 / 313.6
2-n-Alkylnaphthalene7
C15H18 2-pentylnaphthalene / 269.2 / 267.3 / 256.0
C17H22 2-heptylnaphthalene / 274.2 / 277.7 / 264.7
C19H26 2-nonylnaphthalene / 285.2 / 288.0 / 279.8
C21H30 2-undecylnaphthalene / 293.2 / 297.0 / 294.1
C23H34 2-tridecylnaphthalene / 306.2 / 304.8 / 306.3
C25H38 2-pentadecylnaphthalene / 316.2 / 311.5 / 316.3
1-n-Alkylnaphthalene7
C14H18 1-butylnaphthalene / 253.4 / 236.1 / 231
C16H22 1-hexylnaphthalene / 255.2 / 255.1 / 251.4
C18H24 1-octylnaphthalene / 271.2 / 272.8 / 271.6
C20H28 1-decylnaphthalene / 288.2 / 287.1 / 287.7
C22H32 1-dodecylnaphthalene / 300.2 / 298.7 / 300.4
C21H30 1-tetradecylnaphthalene / 311.7 / 312.6 / 315.3
C21H30 1-hexadecylnaphthalene / 319.7 / 320.1 / 323.2
C15H18 1-pentylnaphthalene / 251.2 / 254.2 / 254.2
C17H22 1-heptylnaphthalene / 265.2 / 267.2 / 267.2
C19H26 1-nonylnaphthalene / 281.2 / 282.6 / 282.6
C21H30 1-undecylnaphthalene / 296.2 / 296 / 296
1-Alkynes2,3
C6H10 1-hexyne / 141.3 / 147.2 / 148.6
C8H14 1-octyne / 193.9 / 194.3 / 195.2
C10H18 1-decyne / 229.2 / 228.9 / 229.3
C12H22 1-dodecyne / 254.2 / 254 / 254.2
C14H26 1-tetradecyne / 273.2 / 273.1 / 273.1
C16H30 1-hexadecyne / 288.2 / 288 / 287.9
C18H34 1-octadecyne / 300.2 / 300 / 299.9
C20H38 1-eicosyne / 309.2 / 309.9 / 309.7
C7H12 1-heptyne / 192.3 / 190.4 / 186.6
C9H16 1-nonyne / 223.2 / 223.1 / 220.2
C11H20 1-undecyne / 248.2 / 248.6 / 246.7
C13H24 1-tridecyne / 268.2 / 268 / 267
C15H28 1-pentadecyne / 283.2 / 283.3 / 282.8
C17H32 1-heptadecyne / 295.2 / 295.7 / 295.5
C19H36 1-nonadecyne / 306.2 / 305.9 / 305.9
1-Alkanols2
C5H12O pentanol / 194.7 / 198.3 / 183.7
C7H16O heptanol / 238.6 / 240 / 230.2
C9H20O nonanol / 268.2 / 268.3 / 263.7
C11H24O undecanol / 289.1 / 288.7 / 287.2
C13H28O tridecyl alcohol / 303.7 / 304 / 304.3
C15H32O pentadecyl alcohol / 318.2 / 315.8 / 317.3
C17H36O heptadecyl alcohol / 327.1 / 325.4 / 327.5
C19H40O nonadecyl alcohol / 334.9 / 333.2 / 335.7
C21H44O heneicosanol4 / 341.7 / 339.6 / 342.4
C23H48O tricosanol4 / 346.4 / 345.1 / 348
C25H52O pentacosanol4 / 350.7 / 349.9 / 352.8
C27H56O heptacosanol4 / 353.7 / 354 / 356.9