Supplementary Material for Article:
New Group-contribution Approach to Thermochemical Properties of Organic
Compounds. 1. Hydrocarbons and Oxygen-Containing Compounds a)
S. P. Verevkin a) and V. N. Emel’yanenko
Department of Physical Chemistry, University of Rostock, D-Lorenz-Weg-1, D-18059 Rostock,
Germany
V. Diky, C. D. Muzny, R. D. Chirico, and M. Frenkel
Thermodynamics Research Center, Applied Chemicals and Materials Division, National Institute
of Standards and Technology, 325 Broadway, Boulder, Colorado 80305-3337, USA
a)
Author to whom correspondence should be addressed; electronic mail:
[email protected]
List of Tables in Supplementary Information
S1. Sources of experimental data used in the process of critical data evaluation............................ 3
S2. Table S2. Structural groups, as defined in Table 32 of the main body of the article, and
corresponding abbreviations used in Table S3 of the Supporting Information..............................96
S3. Decomposition of molecular structures into structural groups................................................ 98
2
Table S1. Sources of experimental data used in the process of critical data evaluation.
Formula
C2H6
C3H8
C4H10
C4H10
C5H12
Name
ethane
propane
butane
2-methylpropane
pentane
C5H12
C6H14
C5H12
C6H14
2-methylbutane
3-methylpentane
2,2-dimethylpropane
hexane
and
1, 2, 3, 4, 5, 6, 7, 8
1, 2, 3, 17, 18, 6, 8
28, 2, 1, 17, 6, 29
28, 2, 6, 36, 29
41, 42, 43, 44, 1, 45, 46, 18,
47, 48
62, 45, 46, 47, 48, 42
69, 70
62, 45, 42
86, 41, 87, 18, 43, 70, 88, 89
C6H14
C6H14
C6H14
C7H16
2-methylpentane
2,2-dimethylbutane
2,3-dimethylbutane
heptane
102, 69, 70
69, 70
69, 70, 46
86, 113, 41, 114, 46, 115
C7H16
C7H16
C7H16
C7H16
C7H16
C7H16
C7H16
C7H16
C8H18
2-methylhexane
3-methylhexane
3-ethylpentane
2,2-dimethylpentane
2,3-dimethylpentane
2,4-dimethylpentane
3,3-dimethylpentane
2,2,3-trimethylbutane
octane
113, 115, 128
113, 134, 115, 128
113, 136, 134
102, 113, 136, 134
113, 136, 134
102, 113, 136, 134
113, 136, 134
113, 136, 147, 134
148, 86, 41, 149, 44, 150
a
and
b
9, 10, 11
19, 20, 21, 22, 23
30, 21
37
49, 20, 50, 51, 52, 53, 21,
54, 55, 56
63, 64, 54
52, 71, 72, 73, 74, 54
80, 54, 55
90, 49, 91, 52, 92, 93, 94,
21, 95, 74, 54, 96, 97
91, 52, 71, 54
51, 106, 52, 92, 54
91, 52, 71, 54
116, 117, 49, 118, 52, 119,
120, 121, 93, 122, 74, 54,
123, 97
74
74
52, 137
52, 137
52, 74
52, 137
52, 55
52, 119
151, 52, 152, 121, 153,
154, 21, 72, 73, 155, 74,
54, 55, 156, 123, 157, 158,
97
psat(l) or psat(cr) c
12, 13, 14, 15, 16
24, 25, 26, 27, 16
31, 32, 33, 34, 35
38, 39, 40, 16, 34
57, 58, 59, 60, 61
65, 66, 67, 68, 63
75, 76, 77, 78, 79
81, 82, 83, 84, 85
98, 99, 100, 101, 58
103, 67, 104, 76, 105
107, 106, 76, 108, 109
110, 76, 108, 111, 112
124, 98, 125, 126, 127
129, 130, 131, 132, 133
130, 129, 131, 111, 135
129, 131, 130, 138, 139
130, 76, 131, 140, 141
142, 143, 130, 131, 144
130, 131, 129, 145, 140
129, 131, 76, 130, 146
129, 130, 131, 138, 140
98, 159, 160, 76, 161
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
2-methylheptane
3-methylheptane
4-methylheptane
3-ethylhexane
2,2-dimethylhexane
2,3-dimethylhexane
2,4-dimethylhexane
2,5-dimethylhexane
3,3-dimethylhexane
3,4-dimethylhexane
3-ethyl-2-methylpentane
3-ethyl-3-methylpentane
2,2,3-trimethylpentane
2,2,4-trimethylpentane
2,3,3-trimethylpentane
2,3,4-trimethylpentane
nonane
2,2-dimethylheptane
3,3-diethylpentane
2,2,3-trimethylhexane
2,2,4-trimethylhexane
2,2,5-trimethylhexane
2,3,3-trimethylhexane
2,3,5-trimethylhexane
2,4,4-trimethylhexane
3,3,4-trimethylhexane
3-ethyl-2,2-dimethylpentane
3-ethyl-2,4-dimethylpentane
2,2,3,3-tetramethylpentane
2,2,3,4-tetramethylpentane
2,2,4,4-tetramethylpentane
2,3,3,4-tetramethylpentane
162
162
162
162
162
162
162
162
162
162, 182
162
162
162
102, 162, 114
162
162
86, 41, 198, 199
199
198
199
199
199
199
199
199
199
199
199
198
198
198, 237
198
52, 74
52, 164
117, 52, 74
52, 152
52
52, 152
52
52
52
52, 152
52, 152
52, 152
52, 137
118, 52, 74, 54, 191
52, 137
52, 152, 55
52, 200, 201, 123
206
52
52
238, 206, 56
4
76, 131, 144, 133, 163
76, 131, 144, 165, 166
76, 131, 117, 167, 168
76, 131, 169, 170, 171
76, 131, 172, 173, 171
76, 131, 174, 175, 176
76, 131, 175, 167, 177
76, 131, 178, 179, 180
76, 131, 181, 172, 173
76, 131, 183, 184, 185
76, 131, 171, 186, 187
131, 76, 188, 189, 173
76, 131, 190, 188, 189
192, 193, 107, 194, 195
131, 76, 173, 171, 196
76, 131, 144, 197, 171
98, 125, 124, 130, 76
202, 203, 204, 172, 205
130, 207, 208, 209, 210
144, 211, 212, 213, 214
144, 215, 216, 217, 218
130, 144, 219, 220, 221
222, 223, 210, 224
222, 225, 220, 226, 227
130, 228, 229, 230, 217
228, 218, 212, 231
232, 218, 233
234, 232, 218, 203, 235
130, 208, 232, 236, 146
130, 208, 218, 232, 217
130, 138, 239, 240, 241
130, 208, 217, 222, 218
C10H22
decane
43, 86
C10H22
C10H22
C10H22
C10H22
C11H24
C11H24
C11H24
C11H24
249
249
255
102
86
237
237
237
C31H64
C2H4
2-methylnonane
5-methylnonane
2,6-dimethyloctane
2,2,5,5-tetramethylhexane
undecane
2,2,5,5-tetramethylheptane
3,3,5,5-tetramethylheptane
2,2,4,4,5pentamethylhexane
dodecane
3,3,6,6-tetramethyloctane
2,2,4,6,6pentamethylheptane
4,4,6,6-tetramethylnonane
3,5-diethyl-3,5dimethylheptane
3,3,4,4-tetraethylhexane
5,5,7,7-tetramethylundecane
4,6-diethyl-4,6dimethylnonane
hexadecane
5-butyldocosane
11-butyldocosane
2,6,10,15,19,23hexamethyltetracosane
11-decylhenicosane
ethene
C3H6
propene
C12H26
C12H26
C12H26
C13H28
C13H28
C14H30
C15H32
C15H32
C16H34
C26H54
C26H54
C30H62
151, 52, 242, 154, 30, 21,
72, 73, 54, 243, 244, 245,
157, 97
201
201
72, 73
98, 160, 246, 247, 248
250, 251
252, 253, 254, 250, 227
256, 257, 258, 255, 259
260, 232, 261
246, 262, 263, 264, 265
266, 267
267
268, 148, 86, 41, 269
237
269
154, 73, 270, 269, 157
269
160, 271, 246, 76, 272
273, 274
275, 276, 277, 278, 218
237
237
266, 267
267
279
237
237
279, 280
267
267
281, 41, 282, 283, 284, 285
290
290
294, 295, 296
290, 301
306, 3, 307, 4, 5, 6, 7, 8, 308,
309, 310, 311, 312, 313
306, 307, 321, 3, 322, 17, 6, 8,
310, 323, 324, 325
5
154, 73, 270, 54, 286
248, 287, 246, 288, 289
291, 292, 293
292, 293
297, 298, 292, 299, 300
314, 315
302, 292, 303, 304, 305
316, 317, 318, 319, 320
326
327, 328, 329, 330, 35
C4H8
1-butene
C4H8
(Z)-2-butene
C4H8
(E)-2-butene
C4H8
2-methylpropene
C5H10
C5H10
C5H10
C5H10
1-pentene
(Z)-2-pentene
(E)-2-pentene
2-methyl-1-butene
C5H10
C5H10
3-methyl-1-butene
2-methyl-2-butene
C6H10
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
1,5-hexadiene
1-hexene
(Z)-2-hexene
(E)-2-hexene
(Z)-3-hexene
(E)-3-hexene
2-methyl-1-pentene
C6H12
C6H12
C6H12
3-methyl-1-pentene
4-methyl-1-pentene
2-methyl-2-pentene
C6H12
(Z)-3-methyl-2-pentene
306, 331, 28, 17, 6, 332, 333,
334, 335, 336
306, 28, 17, 6, 342, 332, 333,
334, 343, 335, 344, 336
306, 28, 17, 6, 342, 332, 333,
334, 343, 335, 344, 336
28, 351, 352, 353, 6, 36, 354,
355, 356, 357, 358, 359, 360,
361, 362, 336, 363, 364, 365
44, 370, 371, 372, 373
147, 373, 343, 371, 372, 344
147, 373, 343, 371, 372, 344
352, 353, 46, 370, 372, 385,
386, 387, 388, 389, 390, 391,
392, 373
370, 385, 373
306, 400, 352, 353, 46, 370,
385, 372, 386, 401, 389, 390,
391, 387, 388, 392, 402, 403,
404, 405, 373
147, 89, 18
43, 70, 414
419, 420, 70, 88, 414
419, 420, 70, 88, 414
419, 420, 70, 88
419, 420, 70, 88
419, 70, 432, 433, 434, 414,
435
419, 70, 414
419, 441, 70, 432
419, 70, 432, 433, 434, 414,
435
419, 70, 414, 435, 446
6
337, 338, 21
329, 339, 340, 341, 337
345
340, 345, 17, 346, 347
348, 349
340, 17, 346, 350, 348
366
329, 367, 340, 368, 369
374, 21
374
339, 375, 374, 376, 377
378, 379, 380, 381, 382
378, 383, 381, 384, 380
374, 393, 394, 379, 395
374
396, 378, 397, 398, 399
374, 350, 406, 407, 408
409, 410, 411, 412, 413
415, 416, 417, 376, 418
421, 202, 422, 423, 213
421, 424, 425, 426, 427
421, 428, 429, 202, 430
421, 424, 428, 431, 422
421, 436, 437, 430, 438
421, 424, 439, 440, 223
421, 441, 436, 442, 443
421, 444, 425, 424, 445
421, 430, 228, 439, 221
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C7H14
(E)-3-methyl-2-pentene
(Z)-4-methyl-2-pentene
(E)-4-methyl-2-pentene
2-ethyl-1-butene
2,3-dimethyl-1-butene
3,3-dimethyl-1-butene
2,3-dimethyl-2-butene
1-heptene
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
2-heptene, (Z)2-heptene, (E)3-heptene, (Z)3-heptene, (E)2-methyl-1-hexene
3-methyl-1-hexene
4-methyl-1-hexene
5-methyl-1-hexene
2-methyl-2-hexene
(Z)-3-methyl-2-hexene
(E)-3-methyl-2-hexene
(Z)-4-methyl-2-hexene
(E)-4-methyl-2-hexene
(Z)-5-methyl-2-hexene
(E)-5-methyl-2-hexene
(Z)-2-methyl-3-hexene
(E)-2-methyl-3-hexene
(Z)-3-methyl-3-hexene
(E)-3-methyl-3-hexene
1-pentene, 2-ethyl3-ethyl-1-pentene
3-ethyl-2-pentene
2,3-dimethyl-1-pentene
419, 70, 414, 435, 446
102, 419, 70, 432, 414, 435
102, 419, 70, 432, 414, 435
419, 70, 414, 435, 446
419, 70, 46, 452, 435, 433, 453
419, 70
419, 70, 46, 452, 435, 433, 453
147, 461, 462, 463, 46, 464,
465, 466
115, 464, 465, 466, 463
115, 464, 465, 466, 463
115, 464, 465, 466, 463
115, 464, 465, 466, 463
115
115
115
147, 115
115
115
115
115
115
115
115
115
115
461, 115
461, 115
134
134
134
134
7
457
331, 123
471
421, 440, 430, 439, 447
421, 448, 449, 439, 223
421, 430, 448, 450, 439
421, 440, 451, 430, 438
454, 421, 440, 181, 46
455, 421, 181, 456, 430
458, 455, 421, 459, 460
467, 468, 331, 469, 470
471, 472, 450, 473, 474
382, 450, 473, 474, 475
476, 477, 478, 479, 480
481, 482, 483, 484, 450
485, 484, 486, 430, 487
488, 430, 489, 490, 491
450, 492, 430, 493, 494
495, 496, 497, 450, 492
498, 499, 430, 478, 146
500, 437, 501
502, 503, 430, 500, 437
430, 504, 235, 505
504, 430, 235, 490
430, 478, 506, 507
430, 508, 509, 437, 510
430, 511, 507
451, 489, 500, 512, 513
514, 135, 504, 490, 515
514, 233, 504
430, 516
482, 517, 504, 233, 235
518, 519, 520, 521, 163
503, 430, 522, 202, 480
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16
C10H20
C10H20
C10H20
C12H24
C16H32
C2H2
C3H4
C4H6
C4H6
C5H8
2,4-dimethyl-1-pentene
1-pentene, 3,4-dimethyl4,4-dimethyl-1-pentene
3,3-dimethyl-1-pentene
2,3-dimethyl-2-pentene
2,4-dimethyl-2-pentene
(Z)-3,4-dimethyl-2-pentene
(E)-3,4-dimethyl-2-pentene
(Z)-4,4-dimethyl-2-pentene
(E)-4,4-dimethyl-2-pentene
1-butene, 2-ethyl-3-methyl2,3,3-trimethyl-1-butene
1-octene
(Z)-2,2-dimethyl-3-hexene
(E)-2,2-dimethyl-3-hexene
(Z)-1,2-diisopropylethylene
(E)-2,5-dimethyl-3-hexene
3-ethyl-2-methyl-1-pentene
2,4,4-trimethyl-1-pentene
2,4,4-trimethyl-2-pentene
1-decene
(Z)-2,2,5,5-tetramethyl-3hexene
(E)-2,2,5,5-tetramethyl-3hexene
1-dodecene
1-hexadecene
ethyne
1-propyne
1-butyne
2-butyne
1-pentyne
102, 461, 134
134
461, 134
134
134
102, 461, 134
134
134
102, 461, 134
102, 461, 134
461, 134
461, 134
461, 44, 541
461, 548, 549
461, 548, 549
549, 548
549, 548
461
102, 148, 461, 556
102, 461, 556
461
102, 461
471
542, 543, 191, 123
542
514, 430, 426, 427, 424
523, 506, 437, 524
514, 442, 525, 183, 526
499, 181, 430, 504, 505
503, 527, 476, 528, 222
514, 471, 529, 508, 530
505, 489, 531, 532
533, 534, 505, 489, 531
514, 202, 506, 535, 213
514, 536, 537, 423, 202
514, 505, 489, 531, 512
514, 538, 539, 540, 222
376, 544, 545, 546, 547
514, 550, 181, 146, 236
514, 183, 146, 550, 480
551, 552, 505, 553, 554
508, 509, 505, 531, 500
514, 508, 555, 175, 505
514, 557, 558, 559, 560
514, 561, 562, 563, 564
376, 565, 566, 567, 450
568, 569, 102, 461
102, 461
206
568, 569, 102, 461
570
282, 574, 570
577, 3, 578, 579
577, 3
577, 28
577, 28
577, 595
542
542
376, 571, 292, 572, 573
287, 575, 292, 576
329, 580, 581, 582, 583
584, 585, 583, 586, 582
583, 587, 588, 589, 424
591, 592, 146, 593, 594
596, 597, 598, 594, 599
587
590
8
C5H8
C5H8
C6H6
C6H10
C7H12
C9H16
C12H18
C12H18
577, 595
577
43
114, 612
617
623
268
114
C7H8
2-pentyne
3-methyl-1-butyne
1,5-hexadiyne
3,3-dimethyl-1-butyne
1-heptyne
1-nonyne
3,9-dodecadiyne
3,3,6,6-tetramethylocta-1,7diyne
toluene
C8H10
ethylbenzene
C8H10
C8H10
C8H10
C9H12
C9H12
C9H12
C9H12
C9H12
C9H12
C9H12
C9H12
C10H14
C10H14
C10H14
C10H14
1,2-dimethylbenzene
1,3-dimethylbenzene
1,4-dimethylbenzene
propylbenzene
1-methylethylbenzene
1-ethyl-2-methylbenzene
1-ethyl-3-methylbenzene
1-ethyl-4-methylbenzene
1,2,3-trimethylbenzene
1,2,4-trimethylbenzene
1,3,5-trimethylbenzene
butylbenzene
(1-methylpropyl)benzene
(2-methylpropyl)benzene
(1,1-dimethylethyl)benzene
C10H14
C10H14
1-methyl-2-propylbenzene
1-methyl-3-propylbenzene
617, 628, 147, 646, 44, 150,
647, 629, 648
628, 147, 114, 655, 656, 631
628, 147, 655, 656, 630, 631
628, 147, 655, 656
664, 628, 44, 647, 629, 665
664, 668, 665, 669, 648
664, 673, 665
664, 673, 665
664, 673, 665
664
664
664, 686
691, 692, 693, 647
691, 698
691, 44, 698
255, 691, 701, 702, 703, 630,
631, 704
692
692
123
255, 628, 147, 87, 629, 630,
631
9
117, 632, 633, 49, 52, 634,
635, 636, 637, 95, 638,
639, 640, 158, 641, 97
117, 632, 649, 650, 52,
651, 191
117, 52, 636, 657, 658, 97
117, 52, 636, 661
117, 52, 651, 639, 97
52
52
52, 164
52
687, 52, 153, 543
191
238
600, 601, 602, 603, 381
604, 605, 603, 606, 607
608, 609, 610, 43, 611
613, 614, 615, 602, 616
618, 619, 620, 621, 622
623, 624, 625, 626, 627
268
114
642, 643, 297, 644, 645
642, 652, 653, 654, 207
642, 659, 660, 130, 76
642, 662, 663, 130, 76
642, 659, 144, 653, 76
76, 130, 666, 667, 563
670, 671, 76, 130, 672
130, 674, 196, 675, 676
130, 677, 196, 424, 678
679, 130, 677, 178, 680
681, 130, 682, 424, 146
683, 130, 684, 685, 682
688, 130, 689, 690, 563
694, 695, 696, 130, 697
694, 130, 695, 696, 563
130, 699, 676, 700, 675
694, 130, 701, 563, 705
706, 707, 708, 709, 710
437, 711, 712, 713, 709
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C11H16
C11H16
C11H16
C11H16
C12H18
1-methyl-4-propylbenzene
1-isopropyl-2methylbenzene
.beta.-cymene
1-(1-methylethyl)-4methylbenzene
1,2-diethylbenzene
1,3-diethylbenzene
1,4-diethylbenzene
1-ethyl-2,3dimethylbenzene
1-ethyl-2,4dimethylbenzene
1-ethyl-2,5dimethylbenzene
1,3-dimethyl-2ethylbenzene
1-ethyl-3,4dimethylbenzene
1-ethyl-3,5dimethylbenzene
1,2,3,4-tetramethylbenzene
1,2,3,5-tetramethylbenzene
1,2,4,5-tetramethylbenzene
(1,1dimethylpropyl)benzene
1-(1,1-dimethylethyl)-3methylbenzene
1-(1,1-dimethylethyl)-4methylbenzene
1,2,3,4,5pentamethylbenzene
3-phenylhexane
692
716, 692
714, 711, 712, 708, 715
717, 504, 718, 719, 218
716, 692
716, 692
717, 720, 721, 722, 676
723, 717, 563, 724, 709
725, 692
725, 692
725, 692
693
130, 726, 727, 728, 729
130, 563, 730, 208, 731
130, 563, 208, 727, 732
709, 733, 734, 735, 218
693
709, 734, 735, 218, 736
693
709, 737, 729, 735, 218
693
738, 735, 218, 709, 449
693
709, 567, 739, 733, 734
693
709, 733, 734, 735, 740
148, 693
148, 693
148, 745, 693, 746
631, 749
741
741
742, 709, 743, 744, 736
709, 442, 449, 183, 744
747, 563, 748, 743, 709
749, 750, 751, 752, 450
753, 630
630, 701, 754, 755, 756
753, 630, 701
630, 701, 757, 758, 759
148, 301, 745, 746
741
763, 764, 765
746, 760, 743, 761, 762
766, 767, 768, 763
10
C12H18
C12H18
C12H18
C12H18
C12H18
C13H20
C13H20
C14H22
C14H22
C15H16
C15H16
C15H24
C15H24
C16H26
C16H18
C17H20
C18H22
C18H30
C26H46
C27H48
C27H48
C2H6O
2-ethyl-1-phenylbutane
1,3-diisopropylbenzene
1,4-diisopropylbenzene
1,3-dimethyl-5-(1,1dimethylethyl)benzene
hexamethylbenzene
2,4-dimethyl-1phenylpentane
2,4-dimethyl-3phenylpentane
1,3-di-tert-butylbenzene
1,4-bis(1,1dimethylethyl)benzene
1,2-diphenylpropane
1,1'-(1,3-propanediyl)bisbenzene
1,3-bis(1,1-dimethylethyl)5-methylbenzene
1,3,5-tris(1methylethyl)benzene
1-phenyldecane
1,1'-(1,1-dimethyl-1,2ethanediyl)bisbenzene
1,1'-(2-ethyl-1,3propanediyl)bisbenzene
1,3-diphenyl-2propylpropane
1,3,5-tri(tert-butyl)benzene
9-phenyleicosane
benzene, heneicosyl(1-decylundecyl)benzene
ethanol
763
769, 668, 770
769, 668, 770, 773
630, 701
763
770, 771, 772
287, 773, 684, 770, 774
695, 696, 701, 775
148, 301, 745, 776
763
97
97, 777, 778, 746, 761
763
763
763
779, 702, 703, 630, 631
779, 702, 703, 630, 631, 701
780, 701, 781
782, 780, 783, 630, 696
784
784, 790, 791
785, 786, 787, 788, 789
786, 792, 793, 794, 795
701
783, 701, 796, 775
770
695, 770, 797, 798, 775
282, 574
801
695, 799, 575, 292, 800
801, 802
801
801
801
801
803, 702, 703
290
290
301
806, 807, 808, 809, 255, 810,
811
780, 783, 696, 701, 804
292, 805
292
11
812, 813, 151, 814, 815,
816, 116, 117, 817, 49,
826, 827, 828, 829, 830
C3H8O
1-propanol
C3H8O
2-propanol
C4H10O
1-butanol
C4H10O
(RS)-2-butanol
C4H10O
2-methyl-1-propanol
831, 255, 832, 810, 833, 834,
811, 353, 835, 836, 837, 838,
839, 840, 841, 842, 843, 844,
845, 402
831, 855, 856, 832, 810, 351,
352, 353, 835, 857, 858, 859,
310, 841, 860, 861, 402, 862
255, 867, 868, 869, 870, 871,
872, 810, 873, 834, 874, 811,
875, 353, 836, 876, 838, 839,
840, 841, 877, 842, 878, 879,
361, 880, 881, 844, 845, 882,
402, 405, 883, 884
831, 869, 810, 892, 875, 859,
361, 861, 402, 862
255, 869, 810, 875, 353, 363
C4H10O
2-methyl-2-propanol
903, 869, 904, 835, 358, 361
C5H12O
1-pentanol
C5H12O
C5H12O
C5H12O
C5H12O
2-pentanol
3-pentanol
2-methyl-1-butanol
3-methyl-1-butanol
868, 810, 913, 914, 834, 811,
915, 356, 841, 916
810, 923, 915, 862
810, 923
810
810, 932, 933
C5H12O
C5H12O
C6H14O
2-methyl-2-butanol
3-methyl-2-butanol
4-methyl-2-pentanol
810, 904, 403
810, 915
923
12
818, 819, 820, 821, 822,
823, 824, 96, 825
151, 815, 49, 846, 847,
818, 122, 819, 821, 848,
849, 850, 823, 123, 96, 157
829, 851, 852, 853, 854
151, 815, 117, 49, 846,
863, 818, 864, 819, 823,
123, 96
151, 815, 117, 49, 885,
818, 886, 122, 819, 821,
848, 822, 887, 238, 823,
56, 157
679, 865, 866, 853, 854
815, 117, 893, 818, 819,
821, 823
151, 815, 117, 632, 49,
818, 819, 820, 821, 823,
897
815, 905, 903, 906, 818,
819, 821, 822, 823, 897,
907
151, 885, 819, 820, 823,
917, 158
818, 917
818
894, 865, 895, 866, 896
815, 117, 818, 823, 917,
907
151, 823, 917, 907
818
829, 888, 889, 890, 891
898, 899, 900, 901, 902
908, 909, 910, 911, 912
918, 919, 920, 921, 922
894, 924, 925, 926, 927
925, 928, 927, 926, 929
925, 930, 931, 927, 926
934, 935, 936, 932, 937
894, 925, 938, 939, 940
925, 941, 927, 938, 228
942, 943, 926, 944, 938
C6H14O
C6H14O
C6H14O
C6H14O
C6H14O
C7H16O
C7H16O
C8H18O
C8H18O
1-hexanol
2-hexanol
3-hexanol
2-methyl-2-pentanol
2-methyl-3-pentanol
1-heptanol
2-methyl-2-hexanol
2-ethyl-1-hexanol
1-octanol
C9H20O
C9H20O
C9H20O
1-nonanol
3,5,5-trimethyl-1-hexanol
2,2,4,4-tetramethyl-3pentanol
1-decanol
1-undecanol
1-dodecanol
2,2,4,4-tetramethyl-3-(1methylethyl)-3-pentanol
2,2,4,4-tetramethyl-3-(1,1dimethylethyl)-3-pentanol
dimethyl ether
ethyl methyl ether
1-methoxypropane
isopropyl methyl ether
diethyl ether
C10H22O
C11H24O
C12H26O
C12H26O
C13H28O
C2H6O
C3H8O
C4H10O
C4H10O
C4H10O
C4H10O2
C5H12O
C5H12O
C5H12O
1,2-dimethoxyethane
butyl methyl ether
1,1-dimethylethyl methyl
ether
ethyl propyl ether
868, 810, 834, 811, 841
923, 420, 862
819, 542, 917, 945
917
904
923
868, 810, 914, 834, 811, 841
904
870
868, 810, 913, 834, 811, 841,
541
868, 810, 914, 834, 811, 841
969
974
818, 917, 945
542, 158
946, 960, 967, 959, 968
946, 970, 971, 972, 973
975, 976, 977, 978, 974
868, 810, 834, 811, 841
834
985, 834
974
965, 542, 979, 157
920, 966, 959, 980, 981
982, 980, 959, 983, 984
920, 959, 966, 981, 960
974, 987, 988, 989, 990
815, 542, 157
907
962
815, 965, 95, 542
965, 542, 979, 986
991
894, 946, 947, 918, 948
946, 949, 943, 938, 950
943, 950, 938, 926, 951
952, 953, 954, 955, 956
957, 949, 958, 938, 953
918, 948, 946, 959, 960
946, 927, 961, 954, 955
963, 940, 964, 946, 962
918, 920, 959, 966, 948
991, 990
992, 993, 994, 995, 996
993
993, 1008
993
831, 1013, 1014, 836, 1015,
1016, 1017, 1018, 1019, 1020
1028
1008
1037, 1008, 362, 360, 365
997
1008
1008, 1009
13
1008, 1009
1009
812, 813, 90, 1021, 117,
1022, 1009, 1023
1029, 1030
1008, 1009
1008, 1009
998, 999, 1000, 1001, 1002
1003, 1004, 1005, 1006, 1007
1010, 1011
1010, 1012
1024, 1025, 60, 1026, 1027
1031, 1028, 1032, 1029, 1033
1010, 417, 1034, 1035, 1036
1038, 679, 103, 1039, 1040
1010, 1041, 1036, 1011, 1042
C6H14O
ether, methyl tert-pentyl
C6H14O
ethyl 1,1-dimethylethyl
ether
dipropyl ether
1-methyl-1-(1methylethoxy)ethane
1,2-diethoxyethane
2,5,8-trioxanonane
1,1-dimethylpropyl ethyl
ether
1-methylethyl 1,1dimethylethyl ether
1,3-diethoxypropane
1,1-dimethylpropyl propyl
ether
2-methyl-2-(1methylethoxy)butane
5-oxanonane
butane, 1-(1,1dimethylethoxy)butane, 2-(1,1dimethylethoxy)2,2'-oxybisbutane
2,2'-oxybis[2methylpropane]
propane, 1-(1,1dimethylethoxy)-2-methylmethyl 1,1,3,3tetramethylbutyl ether
butyl 1,1-dimethylpropyl
ether
sec-butyl tert-pentyl ether
C6H14O
C6H14O
C6H14O2
C6H14O3
C7H16O
C7H16O
C7H16O2
C8H18O
C8H18O
C8H18O
C8H18O
C8H18O
C8H18O
C8H18O
C8H18O
C9H20O
C9H20O
C9H20O
387, 1043, 352, 401, 389, 390,
391, 386, 388
359, 360, 364
387
1044, 1038, 1045, 1046, 1047
1052, 836, 837
1052
1053, 1009
1058, 1009
1054, 1010, 1055, 1056, 1057
143, 1010, 1059, 105, 1026
1060, 1061
1061
353, 388, 392, 402
1060, 1030
1062, 1063, 1064, 1061, 1065
1066, 1067, 1068, 1069, 1061
1038, 1070, 939, 1071, 1072
1048, 1049, 1038, 1050, 1051
1037, 351, 352, 353
1038, 1073, 1074, 1012, 1075
1076
402
1076
1072
402
1077, 1052, 836, 876
353, 361, 405, 1080
1009, 56
1080
1054, 1031, 1078, 1034, 1079
1081, 1082, 1042, 1083, 1075
361, 1080
1080
1075
1052
1037, 1008, 1028, 361
1008
1084
1010, 1037, 1085, 1012, 1074
1080, 1086, 353, 363
1080
1072, 1087, 1086, 1075
1086
1088, 1072, 1086
1086, 402, 405
1072, 1086
402
14
C9H20O
C11H24O
C2H4O
1,1-dimethylethyl pentyl
ether
2-oxadodecane
ethanal
356
356, 1075
1008
831, 1092, 1093, 857, 1094,
1095, 1096, 1097
1104, 831, 1093, 857, 858,
859, 862, 1105
1010, 1089, 1090, 1091
339, 1100, 1101, 1102, 1103
C3H6O
acetone
C3H6O
C4H8O
propanal
butanal
C4H8O
C4H8O
2-methylpropanal
butanone
C5H10O
C5H10O
pentanal
2-pentanone
915
915, 862, 1152
C5H10O
3-pentanone
1152
C5H10O
C6H12O
3-methyl-2-butanone
2-hexanone
915, 1152
862, 1152
C6H12O
C6H12O
3-hexanone
4-methyl-2-pentanone
1152
1165
C6H12O
C6H12O
2-methyl-3-pentanone
3,3-dimethyl-2-butanone
1168
1152
C7H14O
C7H14O
C7H14O
heptanal
2,2-dimethyl-3-pentanone
2,4-dimethyl-3-pentanone
1128
1168
1168
1122, 1092, 838
831, 1092, 1093, 1128, 870,
871, 838
1122, 1133, 1092, 1134
831, 249, 1138, 856, 1139,
859, 862
1098, 1099
1106, 151, 816, 117, 1107,
633, 49, 1108, 1109, 1110,
1111, 1112, 1113, 1114,
1115, 1116
1123, 1124
117, 1140, 1107, 49, 1141,
1142, 122, 1143, 1115,
1144, 1116, 1145, 123
1107, 1141, 1142, 238,
1115, 1116, 1145
151, 1142, 122, 238, 1115,
1116, 1145
151, 1099, 1116, 1145
151, 1157, 238, 1115,
1116, 1145, 1158
1142, 1099, 1115, 1145
1157, 1165, 1143, 1145,
1158
1168
1171, 1143, 1115, 1116,
1158
1180, 819, 1168
1180, 819, 1168, 1116
15
1117, 1118, 1119, 1120, 1121
1102, 1125, 1126, 1123, 1127
1129, 1130, 1102, 1131, 1132
1131, 1129, 1135, 1136, 1137
1146, 1147, 1120, 339, 1148
1149, 1055, 1123, 1150, 1151
1120, 1153, 1146, 1142, 928
1120, 1146, 1154, 1142, 928
1120, 1146, 941, 1155, 1156
1146, 1156, 1159, 1160, 1161
1146, 1142, 1162, 1163, 1164
895, 1166, 940, 1120, 1167
957, 1156, 1169, 1162, 1170
1146, 1172, 1173, 1174, 1175
1176, 1177, 1178, 1179, 1163
1181, 1182, 1183, 1184, 1185
1186, 1187, 1172, 1156, 1188
C8H16O
C9H18O
C8H16O
C9H18O
C9H18O
C9H18O
870
1152
1168
1197
1168
1168
1171, 238, 1115
1180, 819, 1168
238, 1197
1202, 1157, 1168, 1158
1180, 819, 1168, 238
1189, 1190, 1191
1146, 1155, 1192, 1193, 1194
1173, 1195, 1196, 1184, 976
1153, 1198, 1199, 1200, 1201
1203, 1157, 1204, 1205, 1206
1207, 1184, 1173, 976, 977
1168
1168
1208, 1209, 1210
C12H24O
C2H4O2
C3H6O2
2-ethylhexanal
5-nonanone
2,2,4-trimethyl-3-pentanone
2-nonanone
2,6-dimethyl-4-heptanone
2,2,4,4-tetramethyl-3pentanone
2,2,5,5-tetramethyl-3hexanone
6-undecanone
2,2,6,6-tetramethyl-4heptanone
2-dodecanone
methyl methanoate
ethyl methanoate
C3H6O2
methyl ethanoate
840, 841, 882, 1223, 1224
C4H8O2
ethyl ethanoate
C5H10O2
propyl ethanoate
831, 1241, 1242, 1243, 1244,
1018, 1245, 1246, 841, 842,
877, 1247, 1248, 1223, 1249,
1250, 1251, 688
840, 841, 842, 843, 1223
C5H10O2
C5H10O2
1-methylethyl ethanoate
ethyl propanoate
841, 860, 1250
840, 1261, 688
C5H10O2
C6H10O4
831
1269
C6H12O2
methyl 2-methylpropanoate
ethanoic acid, 1,2ethanediyl ester
butyl ethanoate
C6H12O2
1,1-dimethylethyl ethanoate
C10H20O
C11H22O
C11H22O
1152
1214
1146, 1211, 1212, 1194, 1213
1214
1197
1220, 1221, 1222, 1223, 1224
1220, 1223
840, 841, 877, 842, 879, 882,
883, 1223
1086
16
1197
813, 815, 117, 1225
813, 814, 815, 117, 49,
1225, 1230
813, 117, 49, 1235, 1236,
1144, 1230, 1116
813, 814, 815, 117, 49,
1252, 819, 1235, 1236,
1230, 158
1215, 1216, 1217, 1218, 1219
1226, 1227, 1228, 1229, 1224
1231, 1232, 1233, 1228, 1234
815, 117, 819, 1143, 1235,
1236, 1230
819, 1143
815, 117, 49, 1261, 95,
1236, 1230, 1262
815, 117, 1116
1030, 1270
1255, 1256, 865, 1239, 1257
815, 819, 1274, 1230
1275, 1276, 1277, 1278, 1279
49, 819
1049, 909, 774, 1280, 1281
1226, 1237, 1238, 1239, 1240
1253, 98, 1239, 1254, 1232
1239, 1258, 410, 1259, 1260
1254, 1232, 1233, 1263, 1264
1240, 1265, 1266, 1267, 1268
1269, 1271, 1272, 1273
C6H12O2
C6H12O2
C6H12O2
C6H12O2
C6H12O2
C7H14O2
C7H14O2
C7H14O2
C7H14O2
C7H14O2
C7H14O2
C7H14O2
C7H14O2
C7H14O2
C7H14O2
C8H16O2
C8H16O2
C8H16O2
C8H16O2
C9H14O6
C9H16O4
C9H18O2
C9H18O2
C9H18O2
ethyl butanoate
methyl pentanoate
methyl 2-methylbutanoate
butanoic acid, 3-methyl-,
methyl ester
methyl 2,2dimethylpropanoate
1,1-dimethylpropyl acetate
pentyl ethanoate
3-methylbutyl ethanoate
butyl propanoate
ethyl pentanoate
2-methylbutyric acid ethyl
ester
ethyl 3-methylbutanoate
ethyl 2,2dimethylpropanoate
methyl hexanoate
methyl 3,3dimethylbutanoate
1-methylpropyl butanoate
2-methylpropyl 2methylpropanoate
ethyl hexanoate
methyl heptanoate
glyceryl triethanoate
butanedioic acid tert-butyl
methyl ester
butanoic acid, 2-methyl-,
butyl ester
1,1-dimethylpropyl
butanoate
butyl 2,2-
840, 688
1282, 1283
1282
1282
815, 117, 819, 1270
542, 1274, 1116
815
125, 1232, 1254, 924, 1234
1284, 1285, 1286, 1287, 1282
1288, 1282
815, 1268, 1289, 1281, 1282
1282, 1224
1274, 1116
1224, 1290, 1282
1086
841, 916, 1223
933
840, 880, 881
1282, 688
1282, 1307, 1308
1291
158, 1295
815
117
1270, 1262
1285, 1086, 1292, 1293, 1294
1296, 1297, 1295, 1298, 1299
1198, 935, 1300, 1291, 1301
1275, 1276, 1302, 1301, 1281
1262, 1303, 1304, 1305, 1306
1308, 1282
1282
1282, 1307, 1308, 623
815
819
1293, 1309, 1268, 1281, 1282
623, 1310, 232, 1282, 978
150, 1283
1086
542, 1274
1285, 1311, 1312, 1286, 1313
1285, 1086, 1314
1315
1086
688
1283, 835
1323, 1269
1328
815
1315, 1316, 1317
1285, 1086, 815, 1309, 1305
1270
542, 1274
1274, 1270
1318, 1291, 688, 1319, 1320
1321, 1285, 1286, 1287, 1322
1269, 1324, 1325, 1326, 1327
1086
1285, 1086
400, 1086
1291
1086
1285, 1086
1285, 1086
17
C9H18O2
C9H18O2
C9H18O2
C10H20O2
C10H20O2
C11H22O2
C11H22O2
C12H24O2
C12H24O2
C12H24O2
C13H26O2
C14H28O2
C14H28O2
C15H30O2
C16H32O2
C16H32O2
C17H32O4
C17H34O2
C18H36O2
C19H38O2
C3H6O3
C5H10O3
C3H6O2
C4H8O2
C4H8O2
C5H10O2
dimethylpropanoate
ethyl heptanoate
methyl octanoate
2,4,4,4tetramethylpentanoic acid
methyl ester
ethyl octanoate
methyl nonanoate
ethyl nonanoate
methyl decanoate
1,1-dimethylethyl octanoate
ethyl decanoate
methyl undecanoate
methyl dodecanoate
1,1-dimethylethyl decanoate
methyl tridecanoate
methyl tetradecanoate
dodecanoic acid, 1,1dimethylethyl ester
methyl pentadecanoate
bis(2-methylpropyl)
nonanedioate
methyl hexadecanoate
1,1-dimethylethyl
tetradecanoate
methyl octadecanoate
dimethyl carbonate
diethyl carbonate
propanoic acid
butanoic acid
2-methylpropanoic acid
pentanoic acid
688
1283
1086
542, 238, 1274
1329, 1322, 1281
1311, 1312, 1330, 1286, 1313
1086
688
1283
688
1283
1337
841, 688, 1339
1283
1283
1337
1283
1283
1337
815
542, 1274
815
542, 1274
1283
1349
542, 1274, 1343, 1344
1286, 1343, 1347, 1348, 1287
1349
1350, 1223
1337
1343, 1344
1286, 981, 1311, 1343, 1312
1351, 1223
884, 1353
1358, 1261
43, 1363, 843, 880, 881, 688
150, 1363, 400, 843, 688
43, 843, 1373
150, 1282, 1363, 1283, 843,
1343, 1344, 286
151
151, 1107, 1261
815, 117, 1364, 1365
815, 1364, 1365
815, 1364, 1365
815, 1365
981, 1286, 1352, 1330, 1311
1354, 1355, 1356, 1353, 1357
1359, 1360, 1361, 1362, 1358
1366, 934, 1239, 1367, 1368
1369, 1370, 1239, 1371, 1372
1369, 1374, 671, 1375, 1376
1377, 1374, 1375, 1376, 1378
1339
542
542, 1274, 1343, 1344
542, 1274, 1343, 1344
542, 1274, 1343, 1344
18
1318, 688, 1267, 1281, 1329
1286, 1306, 1331, 1287, 1329
815, 1332, 1333, 1334, 1335
1311, 1286, 1312, 1330, 1336
1338
688, 1318, 1319, 1339, 1340
1286, 1287, 1341, 1342
1345, 1286, 981, 1311, 1312
1346
1286, 1343, 1287, 1347, 1342
1311, 981, 1286, 1312, 1343
1338
688
1282
1282, 1373
1282, 1373, 623
1363, 1283, 1251, 843, 688
1363, 1283, 688
1363, 1283, 843, 688
1389
1363, 1283, 688
1283, 688
1283
1283
1283
C5H10O2
C5H10O2
C5H10O2
C6H12O2
C7H14O2
C8H16O2
C8H16O2
C9H18O2
C10H20O2
C13H26O2
C15H30O2
C19H38O2
2-methylbutanoic acid
3-methylbutanoic acid
2,2-dimethylpropanoic acid
hexanoic acid
heptanoic acid
octanoic acid
2-ethylhexanoic acid
nonanoic acid
decanoic acid
tridecanoic acid
pentadecanoic acid
nonadecanoic acid
Formula
C2H6
C3H8
C4H10
C4H10
C5H12
C5H12
C6H14
C5H12
C6H14
Name
ethane
propane
butane
2-methylpropane
pentane
2-methylbutane
3-methylpentane
2,2-dimethylpropane
hexane
a
and
1, 2, 3, 4, 5, 6, 7, 8
1, 12, 13, 2, 3, 7, 8
12, 2, 3, 15, 16, 7
12, 3, 15, 16, 7, 22
24, 2, 25, 26, 13, 27, 28, 29, 30, 31
24, 36, 27, 29, 30, 31
37, 38
24, 36, 27
42, 28, 37, 26, 13, 43, 44, 45
C6H14
C6H14
C6H14
C7H16
2-methylpentane
2,2-dimethylbutane
2,3-dimethylbutane
heptane
37, 51, 38
37, 38
37, 29, 38
53, 42, 28, 54, 55, 29
19
815, 1364
1365
1389
1378, 1379, 1380, 1381, 1382
934, 1374, 1375, 1376, 1378
623, 1383, 1384, 1385, 1376
1386, 1239, 1387, 1375, 1376
1377, 1376, 1378, 1375, 1388
1374, 1386, 981, 1387, 1376
782
1377, 1387, 1390, 1391, 1392
1377, 981, 1387, 1336, 1393
1387, 1394, 1395, 1396, 1397
1387, 1394, 1398, 1399, 1400
1394, 1397
b
9, 10, 11
14
17, 18, 19, 20, 21
23
32, 33, 34, 35
35
34, 39, 40, 35
41, 35
32, 46, 34, 35, 47, 48, 49,
50
34, 35
52, 34, 35
34, 35
32, 56, 57, 58, 59, 34, 60,
46, 61, 35, 47, 62
C7H16
C7H16
C7H16
C7H16
C7H16
C7H16
C7H16
C7H16
C8H18
2-methylhexane
3-methylhexane
3-ethylpentane
2,2-dimethylpentane
2,3-dimethylpentane
2,4-dimethylpentane
3,3-dimethylpentane
2,2,3-trimethylbutane
octane
55, 54, 63
55, 54, 69, 63
69, 71, 54
69, 71, 54, 51
54, 71, 69
69, 51, 71, 54
69, 71, 54
72, 71, 54, 69
42, 73, 28, 25, 74, 75
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
2-methylheptane
3-methylheptane
4-methylheptane
3-ethylhexane
2,2-dimethylhexane
2,3-dimethylhexane
2,4-dimethylhexane
2,5-dimethylhexane
3,3-dimethylhexane
3,4-dimethylhexane
3-ethyl-2-methylpentane
3-ethyl-3-methylpentane
2,2,3-trimethylpentane
2,2,4-trimethylpentane
2,3,3-trimethylpentane
2,3,4-trimethylpentane
nonane
2,2-dimethylheptane
3,3-diethylpentane
2,2,3-trimethylhexane
2,2,4-trimethylhexane
2,2,5-trimethylhexane
83
83
83
83
83
83
83
83
83
85, 83
83
83
83
53, 83, 51
83
83
42, 86, 28, 87
87
86
87
87
87
64, 65, 66, 67, 68
65, 64, 66, 70
34
34
34
34
34
34, 57
76, 39, 77, 34, 78, 35, 47,
79, 40, 80, 81, 82, 62
34
34, 84
59, 34
34
34
34
34
34
34
34
34
34
34
56, 34, 35
34
34
34, 88, 62
89
90
90
34
20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C10H22
2,3,3-trimethylhexane
2,3,5-trimethylhexane
2,4,4-trimethylhexane
3,3,4-trimethylhexane
3-ethyl-2,2-dimethylpentane
3-ethyl-2,4-dimethylpentane
2,2,3,3-tetramethylpentane
2,2,3,4-tetramethylpentane
2,2,4,4-tetramethylpentane
2,3,3,4-tetramethylpentane
decane
87
87
87
87
87
87
86
86
86, 91
86
42, 26
C10H22
C10H22
C10H22
C10H22
C11H24
C11H24
C11H24
C11H24
C12H26
C12H26
C12H26
C13H28
C13H28
C14H30
C15H32
C15H32
C16H34
C26H54
C26H54
C30H62
2-methylnonane
5-methylnonane
2,6-dimethyloctane
2,2,5,5-tetramethylhexane
undecane
2,2,5,5-tetramethylheptane
3,3,5,5-tetramethylheptane
2,2,4,4,5-pentamethylhexane
dodecane
3,3,6,6-tetramethyloctane
2,2,4,6,6-pentamethylheptane
4,4,6,6-tetramethylnonane
3,5-diethyl-3,5-dimethylheptane
3,3,4,4-tetraethylhexane
5,5,7,7-tetramethylundecane
4,6-diethyl-4,6-dimethylnonane
hexadecane
5-butyldocosane
11-butyldocosane
2,6,10,15,19,23-
95
95
96
51
42
91
91
91
97, 42, 73, 28, 98, 99
91
99
91
91
101
91
91
103, 104, 105, 98, 106, 107, 28
109
109
112, 113, 114
34
65
65
65
92, 89
65
78, 34, 82, 39, 40, 35, 93,
94, 79, 47
21
39, 40
82, 40, 100, 99, 79
99
101, 102
82, 40, 100, 35, 108
110, 111
111
115, 116, 111
C31H64
C2H4
hexamethyltetracosane
11-decylhenicosane
ethene
C3H6
C4H8
C4H8
C4H8
C4H8
propene
1-butene
cis-2-butene
trans-2-butene
2-methylpropene
C5H10
C5H10
C5H10
C5H10
1-pentene
cis-2-pentene
trans-2-pentene
2-methyl-1-butene
C5H10
C5H10
3-methyl-1-butene
2-methyl-2-butene
C6H10
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
1,5-hexadiene
1-hexene
cis-2-hexene
trans-2-hexene
cis-3-hexene
trans-3-hexene
2-methyl-1-pentene
3-methyl-1-pentene
4-methyl-1-pentene
2-methyl-2-pentene
cis-3-methyl-2-pentene
trans-3-methyl-2-pentene
cis-4-methyl-2-pentene
trans-4-methyl-2-pentene
109, 117
1, 120, 121, 122, 123, 124, 125, 126, 127, 4, 5, 6, 7, 8,
128, 129
1, 12, 120, 121, 132, 133, 124, 134, 7, 8, 135, 136, 137
12, 120, 139, 15, 140, 141, 142, 143, 144, 7
12, 120, 15, 146, 147, 148, 142, 143, 141, 144, 140, 7
12, 120, 15, 146, 147, 148, 142, 143, 141, 144, 140, 7
12, 154, 155, 156, 15, 157, 158, 159, 160, 161, 162, 163,
140, 164, 165, 166, 7, 22, 167, 168, 169
25, 174, 175, 176, 177
72, 174, 175, 146, 147, 176
72, 174, 175, 176, 146, 147
174, 156, 155, 29, 175, 181, 182, 177, 183, 184, 185, 186,
187, 188
174, 181, 177
191, 120, 156, 174, 155, 29, 175, 181, 182, 177, 183, 184,
185, 186, 187, 192, 193, 194, 188, 195, 196
72, 13, 44
37, 26, 199
37, 205, 206, 45, 199
37, 205, 206, 45, 199
37, 205, 206, 45
37, 205, 206, 45
37, 205, 199, 208, 209, 210, 211
37, 205, 199
37, 214, 205, 211
37, 205, 199, 208, 209, 210, 211
37, 205, 199, 208, 216
37, 205, 199, 208, 216
37, 205, 51, 199, 208, 211
37, 205, 51, 199, 208, 211
22
118, 111, 119
130, 131
138
145
149, 150, 12, 151, 152
153
170, 149, 171, 172, 173
178
179, 180
179
178
189, 179, 190
178
197, 198
200, 201, 202, 203, 204
207
207
207
207
207, 212, 213
207
207, 214, 212
207, 215
207
207
207
207
C6H12
C6H12
C6H12
C6H12
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
2-ethyl-1-butene
2,3-dimethyl-1-butene
3,3-dimethyl-1-butene
2,3-dimethyl-2-butene
1-heptene
cis-2-heptene
trans-2-heptene
cis-3-heptene
trans-3-heptene
2-methyl-1-hexene
3-methyl-1-hexene
4-methyl-1-hexene
5-methyl-1-hexene
2-methyl-2-hexene
cis-3-methyl-2-hexene
trans-3-methyl-2-hexene
cis-4-methyl-2-hexene
trans-4-methyl-2-hexene
cis-5-methyl-2-hexene
trans-5-methyl-2-hexene
cis-2-methyl-3-hexene
trans-2-methyl-3-hexene
cis-3-methyl-3-hexene
trans-3-methyl-3-hexene
2-ethyl-1-pentene
3-ethyl-1-pentene
3-ethyl-2-pentene
2,3-dimethyl-1-pentene
2,4-dimethyl-1-pentene
3,4-dimethyl1-pentene
4,4-dimethyl-1-pentene
3,3-dimethyl-1-pentene
37, 205, 199, 216, 208
37, 205, 29, 209, 217, 208, 218
37, 205
37, 205, 29, 209, 217, 208, 218
72, 222, 223, 224, 29, 225, 226, 227
224, 55, 225, 226, 227
224, 55, 225, 227, 226
224, 55, 225, 227, 226
224, 55, 225, 226, 227
55
55
55
72, 55
55
55
55
55
55
55
55
55
55
55, 222
55, 222
69
69
69
69
222, 69, 51
69
222, 69
69
23
207
219, 207
220, 207
221
139, 62
228
229
230
230
229
230
230
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16
C8H16
C10H20
C10H20
C10H20
C12H24
C16H32
C2H2
C3H4
C4H6
C4H6
C5H8
C5H8
C5H8
C6H6
C6H10
2,3-dimethyl-2-pentene
2,4-dimethyl-2-pentene
cis-3,4-dimethyl-2-pentene
trans-3,4-dimethyl-2-pentene
cis-4,4-dimethyl-2-pentene
trans-4,4-dimethyl-2-pentene
3-methyl-2-ethyl-1-butene
2,3,3-trimethyl-1-butene
1-octene
cis-2,2-dimethyl-3-hexene
trans-2,2-dimethyl-3-hexene
cis-2,5-dimethyl-3-hexene
trans-2,5-dimethyl-3-hexene
3-ethyl-2-methyl-1-pentene
2,4,4-trimethyl-1-pentene
2,4,4-trimethyl-2-pentene
1-decene
cis-2,2,5,5-tetramethyl-3hexene
trans-2,2,5,5-tetramethyl-3hexene
1-dodecene
1-hexadecene
ethyne
1-propyne
1-butyne
2-butyne
1-pentyne
2-pentyne
3-methyl-1-butyne
1,5-hexadiyne
3,3-dimethyl-1-butyne
69
222, 69, 51
69
69
222, 69, 51
222, 69, 51
222, 69
222, 69
25, 222
222, 233, 234
222, 233, 234
234, 233
234, 233
222
222, 73, 51, 235
222, 51, 235
222
222, 51
228
230
230
230
230
231, 232, 62
230
230
230
230, 236, 237, 238, 239
230, 239, 240, 241
231
222, 51
89
242
243, 107, 242
244, 245, 1, 246
244, 1
244, 15
244, 15
244, 259
244, 259
244
26
53, 261
231
231
247, 248, 249, 250, 251
252, 253, 249, 254, 248
249, 255, 256, 257
258
260
24
C7H12
C9H16
C12H18
C12H18
C7H8
C8H10
C8H10
C8H10
C8H10
C9H12
C9H12
C9H12
C9H12
C9H12
C9H12
C9H12
C9H12
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
1-heptyne
1-nonyne
3,9-dodecadiyne
3,3,6,6-tetramethylocta-1,7diyne
methylbenzene
262
268
97
53
263, 264, 265, 266, 267
62
96, 43, 72, 269, 270, 271, 272
ethylbenzene
1,2-dimethylbenzene
1,3-dimethylbenzene
1,4-dimethylbenzene
propylbenzene
1-methylethylbenzene
1-ethyl-2-methylbenzene
1-ethyl-3-methylbenzene
1-ethyl-4-methylbenzene
1,2,3-trimethylbenzene
1,2,4-trimethylbenzene
1,3,5-trimethylbenzene
butylbenzene
(1-methylpropyl)benzene
(2-methylpropyl)benzene
(1,1-dimethylethyl)benzene
1-methyl-2-propylbenzene
1-methyl-3-propylbenzene
1-methyl-4-propylbenzene
1-(1-methylethyl)-2methylbenzene
1-methyl-3-(1methylethyl)benzene
1-(1-methylethyl)-4methylbenzene
279, 75, 72, 269, 280, 25, 262, 281, 272
72, 53, 269, 283, 284, 271
72, 269, 270, 283, 284, 271
72, 269, 283, 284
279, 25, 269, 288, 272, 289
288, 281, 290, 291, 289
288, 292, 289
288, 292, 289
288, 292, 289
288
288
288, 296
298, 299, 279, 300
300, 305
25, 300, 305
308, 96, 300, 309, 270, 310, 271, 311
299
299
299
299, 312
32, 273, 274, 275, 59, 34,
276, 47, 277, 81, 49, 278
59, 274, 282, 34
59, 34, 275, 285, 286, 47
59, 34, 275, 287
59, 34, 47
34
34
65, 293
65, 294
295, 65, 294
34, 84
34
297, 34, 80, 232
301, 302, 303, 65, 304
301, 65, 302, 303, 241
306, 65, 307
92
313
299, 312
306, 313
299, 312
314, 313, 241, 315, 316
25
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C11H16
C11H16
C11H16
C11H16
C12H18
C12H18
C12H18
C12H18
C12H18
C12H18
C13H20
C13H20
C14H22
C14H22
C15H16
1,2-diethylbenzene
1,3-diethylbenzene
1,4-diethylbenzene
1-ethyl-2,3-dimethylbenzene
1-ethyl-2,4-dimethylbenzene
1-ethyl-2,5-dimethylbenzene
2-ethyl-1,3-dimethylbenzene
1-ethyl-3,4-dimethylbenzene
1-ethyl-3,5-dimethylbenzene
1,2,3,4-tetramethylbenzene
1,2,3,5-tetramethylbenzene
1,2,4,5-tetramethylbenzene
(1,1-dimethylpropyl)benzene
1-(1,1-dimethylethyl)-3methylbenzene
1-(1,1-dimethylethyl)-4methylbenzene
pentamethylbenzene
3-phenylhexane
2-ethyl-1-phenylbutane
1,3-bis(1-methylethyl)benzene
1,4-bis(1-methylethyl)benzene
1,3-dimethyl-5-(1,1dimethylethyl)benzene
hexamethylbenzene
2,4-dimethyl-1-phenylpentane
2,4-dimethyl-3-phenylpentane
1,3-bis(1,1dimethylethyl)benzene
1,4-bis(1,1dimethylethyl)benzene
1,2-diphenylpropane
299, 317
299, 317
299, 317
298
298
298
298
298
298
298, 73
298, 73
320, 298, 321, 73
324, 271
325, 270
65
65, 241
65, 241
308, 325, 270
270, 308
320, 321, 117, 73
326, 327, 328
326
329, 330, 290
331, 329, 330, 290
308, 270
319
335, 321, 117, 73
326
326
309, 270, 310, 271, 336
47
308, 309, 336, 270, 310, 271
338, 337, 339, 270, 303
318
319
319
322, 241, 316, 323
324
270, 308
340
26
318, 329
332, 331, 333, 329, 334
302, 303, 308
337, 308
C15H16
C15H24
C26H46
C27H48
C27H48
C2H6O
1,3-diphenylpropane
1,3-bis(1,1-dimethylethyl)-5methylbenzene
1,3,5-tris(1methylethyl)benzene
decylbenzene
1,1'-(1,1-dimethyl-1,2ethanediyl)bisbenzene
1,1'-bis(2-ethyl-1,3propanediyl)benzene
1,3-diphenyl-2-propylpropane
1,3,5-tris(1,1dimethylethyl)benzene
9-phenyleicosane
heneicosylbenzene
(1-decylundecyl)benzene
ethanol
C3H8O
1-propanol
C3H8O
2-propanol
C4H10O
1-butanol
C4H10O
C4H10O
(RS)-2-butanol
2-methyl-1-propanol
C4H10O
C5H12O
C5H12O
2-methyl-2-propanol
1-pentanol
2-pentanol
C15H24
C16H26
C16H18
C17H20
C18H22
C18H30
341, 342, 340
308
339, 308
329
302, 329
243, 107
346
302, 343, 344, 111, 345
346
346
347, 310, 309
337, 339, 303
109
109
117
348, 96, 349, 350, 351, 352, 353, 354
111
111
355, 356, 32, 357, 358,
78, 359, 60, 59, 360, 361,
50, 362
363, 353, 348, 364, 365, 366, 156, 96, 367, 368, 369, 370, 355, 32, 78, 61, 378, 360,
371, 372, 373, 193, 374, 375, 376, 377
79, 50, 362, 62
379, 348, 380, 365, 154, 155, 366, 156, 367, 381, 124,
355, 32, 78, 59, 360, 50,
134, 382, 383, 384, 193, 369, 385, 386
362, 62
363, 387, 353, 388, 348, 389, 390, 391, 392, 393, 394,
355, 32, 406, 61, 407, 92,
395, 96, 156, 396, 368, 369, 397, 370, 372, 398, 399, 373, 78, 59, 360, 79, 362
193, 194, 400, 401, 402, 403, 374, 404, 376, 377, 405,
169
388, 348, 390, 366, 408, 381, 193, 386, 169, 384
360, 59, 362, 355
388, 348, 390, 156, 96, 164
78, 360, 59, 274, 32, 362,
355, 356
409, 390, 410, 367, 168, 169
360, 411, 410, 362, 355
363, 353, 348, 412, 413, 392, 167, 369, 414, 415
355, 356, 78, 406, 81
348, 416, 386, 415
362
27
C5H12O
C5H12O
C5H12O
C5H12O
C5H12O
C6H14O
C6H14O
C6H14O
C6H14O
C6H14O
C6H14O
C7H16O
C7H16O
C8H18O
C8H18O
C9H20O
C9H20O
C9H20O
C10H22O
C11H24O
C12H26O
C12H26O
C13H28O
C2H6O
C3H8O
C4H10O
C4H10O
C4H10O
C4H10O2
C5H12O
3-pentanol
2-methyl-1-butanol
3-methyl-1-butanol
2-methyl-2-butanol
3-methyl-2-butanol
4-methyl-2-pentanol
1-hexanol
2-hexanol
3-hexanol
2-methyl-2-pentanol
2-methyl-3-pentanol
1-heptanol
2-methyl-2-hexanol
2-ethyl-1-hexanol
1-octanol
1-nonanol
3,5,5-trimethyl-1-hexanol
2,2,4,4-tetramethyl-3-pentanol
1-decanol
1-undecanol
1-dodecanol
2,2,4,4-tetramethyl-3-(1methylethyl)-3-pentanol
2,2,4,4-tetramethyl-3-(1,1dimethylethyl)-3-pentanol
methoxymethane
methoxyethane
1-methoxypropane
2-methoxypropane
ethoxyethane
1,2-dimethoxyethane
1-methoxybutane
348, 416
348
348, 422, 423
409, 348, 195
348, 415
416
363, 353, 348, 392, 369
206, 416, 386
409
416
363, 353, 348, 413, 392, 369
409
391
363, 353, 348, 412, 392, 369, 434
363, 353, 348, 413, 392, 369
436
437
363, 353, 348, 392, 369
363
363, 443
437
362
417, 418, 419, 420, 421
360, 59, 362
78
362
424, 425, 421, 426, 427
355, 231
428, 429, 426, 427, 430
426, 430, 427, 421
362
429, 431, 432, 427
360, 231, 79
428, 420
433
360, 435, 49, 231
231, 81
428
435, 231, 438, 79
439, 440, 441, 442
435, 231, 438, 444
437
445
446, 447, 448, 449, 450
447
447, 459
447
461, 366, 462, 463, 464, 465, 466, 467, 468, 376
470
459
28
451, 452, 453, 454, 455
456, 457, 458
459
460
357, 358, 48, 59, 469
471
459
C5H12O
C5H12O
C6H14O
C6H14O
C6H14O
C6H14O
C6H14O2
C6H14O3
C7H16O
C7H16O
C7H16O2
C8H18O
C8H18O
C8H18O
C8H18O
C8H18O
C8H18O
C8H18O
C8H18O
C9H20O
C9H20O
C9H20O
C9H20O
C11H24O
C2H4O
C3H6O
2-methyl-2-methoxypropane
1-ethoxypropane
2-methyl-2-methoxybutane
2-ethoxy-2-methylpropane
1-propoxypropane
2-(1-methylethoxy)propane
1,2-diethoxyethane
2,5,8-trioxanonane
2-ethoxy-2-methylbutane
2-methyl-2-(1methylethoxy)propane
1,3-diethoxypropane
2-methyl-2-propoxybutane
2-methyl-2-(1methylethoxy)butane
1-butoxybutane
2-butoxy-2-methylpropane
2-(1,1-dimethylethoxy)butane
2-(1-methylpropoxy)butane
2-(1,1-dimethylethoxy)-2methylpropane
1-(1,1-dimethylethoxy)-2methylpropane
2-methoxy-2,4,4trimethylpentane
2-butoxy-2-methylbutane
2-methyl-2methylpropoxybutane
1-(1,1-dimethylethoxy)pentane
1-methoxydecane
ethanal
propanone
472, 459, 158, 160, 161, 162
459
188, 473, 155, 183, 187, 184, 192, 182, 185
159, 163, 162
479, 375, 376
479
485, 486
486
156, 193, 186, 185
154, 155, 156, 472
459
459
188
474, 475, 476, 477, 478
480
481, 460, 482, 483, 484
485
487, 488, 489
476, 490, 491, 492
476
493
193
193
492
479, 494, 404, 376
156, 500, 194, 169
500, 169
479
472, 470, 459, 169
495, 496, 497, 498, 499
500
500
501
459
502, 156, 500, 164
500
502
503, 492, 502
502, 193, 194
193
492, 502
167
459
504, 505, 366, 506, 383, 507, 508, 509, 510
504, 366, 349, 512, 513, 514, 382, 383, 384, 386
167
460
511
515, 32, 516, 78, 517,
518, 519, 520, 521, 522,
29
C3H6O
C4H8O
C4H8O
C4H8O
propanal
butanal
2-methylpropanal
butanone
525, 505, 372
504, 505, 366, 528, 391, 395, 372
525, 534, 505, 535
95, 379, 539, 540, 366, 386, 384
C5H10O
C5H10O
C5H10O
C5H10O
C6H12O
C6H12O
C6H12O
C6H12O
C6H12O
C7H14O
C7H14O
C7H14O
C8H16O
C9H18O
C8H16O
C9H18O
C9H18O
C9H18O
C10H20O
C11H22O
C11H22O
C12H24O
C2H4O2
C3H6O2
C3H6O2
pentanal
2-pentanone
3-pentanone
3-methyl-2-butanone
2-hexanone
3-hexanone
4-methyl-2-pentanone
2-methyl-3-pentanone
3,3-dimethyl-2-butanone
heptanal
2,2-dimethyl-3-pentanone
2,4-dimethyl-3-pentanone
2-ethylhexanal
5-nonanone
2,2,4-trimethyl-3-pentanone
2-nonanone
2,6-dimethyl-4-heptanone
2,2,4,4-tetramethyl-3-pentanone
2,2,5,5-tetramethyl-3-hexanone
6-undecanone
2,2,6,6-tetramethyl-4-heptanone
2-dodecanone
methyl methanoate
ethyl methanoate
methyl ethanoate
415
548, 386, 415
548
548, 415
548, 386
548
550
551
548
528
551
551
391
548
551
556
551
551
551
548
559
556
560, 561, 562, 563, 564
560, 562
561, 562, 369, 401, 402, 565, 374
30
59, 277, 523, 524
526, 527
529, 530, 531, 532, 533
532, 529, 536, 537, 538
59, 541, 518, 32, 542, 61,
517, 543, 515, 62
544, 545, 526, 546, 547
518, 542, 92, 517, 515
78, 542, 61, 92, 517, 515
78, 515
78, 549, 92, 517, 515
542, 517
549, 550
551
552, 517, 515
553
554, 355, 551
554, 355, 551, 515
555
552, 92, 517
554, 355, 551
92, 556
557, 549, 551
554, 355, 551, 92
551
558
559
556
358, 360, 59
358, 359, 360, 59, 32
358, 59, 32, 566, 543,
515
C4H8O2
ethyl ethanoate
C5H10O2
C5H10O2
C5H10O2
C5H10O2
C6H10O4
C6H12O2
C6H12O2
C6H12O2
C6H12O2
C6H12O2
C6H12O2
C6H12O2
C7H14O2
C7H14O2
C7H14O2
C7H14O2
C7H14O2
C7H14O2
C7H14O2
C7H14O2
C7H14O2
C7H14O2
C8H16O2
C8H16O2
propyl ethanoate
1-methylethyl ethanoate
ethyl propanoate
methyl 2-methylpropanoate
1,2-ethanediyl diethanoate
butyl ethanoate
1,1-dimethylethyl ethanoate
ethyl butanoate
methyl pentanoate
methyl 2-methylbutanoate
methyl 3-methylbutanoate
methyl 2,2-dimethylpropanoate
1,1-dimethylpropyl ethanoate
pentyl ethanoate
3-methylbutyl ethanoate
butyl propanoate
ethyl pentanoate
ethyl 2-methylbutyrate
ethyl 3-methylbutanoate
ethyl 2,2-dimethylpropanoate
methyl hexanoate
methyl 3,3-dimethylbutanoate
1-methylpropyl butanoate
2-methylpropyl 2methylpropanoate
ethyl hexanoate
methyl heptanoate
1,2,3-propanetriyl triethanoate
1,1-dimethylethyl methyl
butanedioate
C8H16O2
C8H16O2
C9H14O6
C9H16O4
567, 568, 569, 366, 396, 368, 369, 463, 570, 571, 572,
573, 562, 574, 575, 576, 577, 578, 579
368, 369, 371, 562, 374
568, 369, 385
567, 581, 374
366
583
396, 368, 369, 397, 562, 401, 402, 403, 374
502
567, 374
586, 587
587
587
561, 587
502
562, 369, 414
423
398, 399, 374
567, 587
589, 590, 587
587
589, 590, 587, 268
586, 75
502
592
502
358, 359, 360, 59, 32,
580, 355, 566, 81
360, 59, 355, 566
355
360, 59, 32, 581, 49, 582
360, 59, 515
584
360, 355, 585
32, 355
360, 59, 355, 584
231, 585, 515
567
586, 367
593, 583
594
584
231, 585
585, 584
31
360
585, 515
588
81
360
59
584, 582
590
360
355
231, 585
591, 502
360
C9H18O2
C9H18O2
C9H18O2
C9H18O2
C9H18O2
C9H18O2
C10H20O2
C10H20O2
C11H22O2
C11H22O2
C12H24O2
C12H24O2
C12H24O2
C13H26O2
C14H28O2
C14H28O2
C15H30O2
C16H32O2
C16H32O2
C17H32O4
C17H34O2
C18H36O2
C19H38O2
C3H6O3
C5H10O3
C3H6O2
C4H8O2
C4H8O2
C5H10O2
butyl 2-methylbutanoate
1,1-dimethylpropyl butanoate
butyl 2,2-dimethylpropanoate
ethyl heptanoate
methyl octanoate
methyl 2,4,4trimethylpentanoate
ethyl octanoate
methyl nonanoate
ethyl nonanoate
methyl decanoate
1,1-dimethylethyl octanoate
ethyl decanoate
methyl undecanoate
methyl dodecanoate
1,1-dimethylethyl decanoate
methyl tridecanoate
methyl tetradecanoate
1,1-dimethylethyl dodecanoane
methyl pentadecanoate
bis(2-methylpropyl)
nonanedioate
methyl hexadecanoate
1,1-dimethylethyl
tetradecanoate
methyl octadecanoate
dimethyl carbonate
diethyl carbonate
propanoic acid
butanoic acid
2-methylpropanoic acid
pentanoic acid
502
191, 502
502
567
586
502
591, 502
588
591, 502
567
586
567
586
595
567, 596, 369
586
586
595
586
586
595
586
599
360
231, 585
360
231, 585
600, 562
595
597, 598
601, 562
602, 405
603, 581
567, 604, 26, 371, 398, 399
191, 567, 604, 75, 371
605, 26, 371
567, 604, 586, 587, 75, 371
597, 598, 108
78
78, 518, 581
360, 59
360
360
360
231, 92, 585
502
596
231
231, 585, 597, 598
231, 585, 597, 598
231, 585, 597, 598
231, 585, 597, 598
32
C5H10O2
C5H10O2
C5H10O2
C6H12O2
C7H14O2
C8H16O2
C8H16O2
C9H18O2
C10H20O2
C13H26O2
C15H30O2
C19H38O2
a
2-methylbutanoic acid
3-methylbutanoic acid
2,2-dimethylpropanoic acid
hexanoic acid
heptanoic acid
octanoic acid
2-ethylhexanoic acid
nonanoic acid
decanoic acid
tridecanoic acid
pentadecanoic acid
nonadecanoic acid
587
605, 587
605, 268, 587
567, 604, 586, 569, 371
567, 604, 586
567, 604, 586, 371
616
567, 604, 586
567, 586
586
586
586
606
360
268
607, 608, 609, 610, 611
612, 607, 613, 606, 611
607, 614, 608, 615, 610
616
612, 607, 610, 617
612, 607, 615, 610
610, 618
610, 618
618
Reference numbers in this column correspond to reports of experimental enthalpies of combustion with oxygen, enthalpies of
reaction with other compounds, or determinations of thermodynamic equilibrium constants for reactions involving the named
compound. These results were combined with evaluated enthalpies of vaporization or sublimation to evaluate the enthalpy of
formation for the liquid
and the enthalpy of formation for the gas
b
.
Reference numbers in this column correspond to reports of experimental enthalpies of vaporization
sublimation
.
c
and enthalpies of
Reference numbers in this column correspond to reports of experimental saturation vapor pressuress for the liquid phase psat(l) and
for the crystal phase psat(cr). A maximum of five important data sources are given for each compound.
33
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83
Table S2. Structural groups, as defined in Table 32 of the main body of the article, and
corresponding abbreviations used in Table S3 of the Supporting Information
Structural group
Abbreviation used in Table S3
CH3-C
CH2-2C
CH-3C
C-4C
(С-C)1-4
(C-С)1-5
CH3-Cd
CdH2-Cd
CdH-Cd,C
Cd-Cd, 2C
CH2-C,Cd
CH-2C,Cd
C-3C,Cd
cis-interaction
CbH-2Cb
Cb-C,2Cb
CH3-Cb
CH2-C,Cb
CH-2C,Cb
C-3C,Cb
ortho(alkyl-alkyl)
meta(alkyl-alkyl)
para(alkyl-alkyl)
CH3-Ct
CtH-Ct
Ct-Ct,C
CH2-C,Ct
CH-2C,Ct
C-3C,Ct
OH-C
CH2-C,O
CH-2C,O
C-3C,O
CH3-O
O-2C
CH2-C,O
CH-2C,O
C-3C,O
CH3-CO
CHO-C
CH3
CH2
CH
C
14
15
CH3-C=
CH2=
CCH=
C2C=
CCH2-C=
C2CH-C=
C3C-C=
cis
CbH
Cb-C
CH3-Cb
CH2-Cb
CH-Cb
C-Cb
ompCH3-Ct
CtH
Ct-C
CH2-Ct
CH-Ct
C-Ct
OH
CH2-O
CH-O
C-O
CH3-O
O-C2
CH2-O
CH-O
C-O
CH3-CO
CHO
84
CO-2C
CH2-C,CO
CH-2C,CO
C-3C,CO
CH2-C,COOH
CH-2C,COOH
C-3C,COOH
COOH,C
O-C,CO
CHO-O
CO-C,O
CO-2O
CO
CH2-CO
CH-CO
C-CO
CH2-COOH
CH-COOH
C-COOH
COOH
O-C,CO
HCO-O
CO-C,O
CO-2O
85
Table S3. Decomposition of molecular structures into structural groups.
3.1. Alkanes
Name
ethane
propane
butane
2-methylpropane
pentane
2-methylbutane
3-methylpentane
2,2-dimethylpropane
hexane
2-methylpentane
2,2-dimethylbutane
2,3-dimethylbutane
heptane
2-methylhexane
3-methylhexane
3-ethylpentane
2,2-dimethylpentane
2,3-dimethylpentane
2,4-dimethylpentane
3,3-dimethylpentane
2,2,3-trimethylbutane
octane
2-methylheptane
3-methylheptane
4-methylheptane
3-ethylhexane
2,2-dimethylhexane
2,3-dimethylhexane
2,4-dimethylhexane
2,5-dimethylhexane
3,3-dimethylhexane
3,4-dimethylhexane
3-ethyl-2-methylpentane
3-ethyl-3-methylpentane
2,2,3-trimethylpentane
2,2,4-trimethylpentane
2,3,3-trimethylpentane
2,3,4-trimethylpentane
nonane
2,2-dimethylheptane
Formula
C2H6
C3H8
C4H10
C4H10
C5H12
C5H12
C6H14
C5H12
C6H14
C6H14
C6H14
C6H14
C7H16
C7H16
C7H16
C7H16
C7H16
C7H16
C7H16
C7H16
C7H16
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C8H18
C9H20
C9H20
86
CH3
2
2
2
3
2
3
3
4
2
3
4
4
2
3
3
3
4
4
4
4
5
2
3
3
3
3
4
4
4
4
4
4
4
4
5
5
5
5
2
4
CH2
0
1
2
0
3
1
2
0
4
2
1
0
5
3
3
3
2
1
1
2
0
6
4
4
4
4
3
2
2
2
3
2
2
3
1
1
1
0
7
4
CH
0
0
0
1
0
1
1
0
0
1
0
2
0
1
1
1
0
2
2
0
1
0
1
1
1
1
0
2
2
2
0
2
2
0
1
1
1
3
0
0
C
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
0
1
0
0
1
1
0
0
0
0
0
1
0
0
0
1
0
0
1
1
1
1
0
0
1
14
0
0
1
0
2
2
4
0
3
3
3
4
4
4
5
6
4
6
4
6
6
5
5
6
6
7
5
7
6
5
7
8
8
9
8
5
9
8
6
6
15
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
3,3-diethylpentane
2,2,3-trimethylhexane
2,2,4-trimethylhexane
2,2,5-trimethylhexane
2,3,3-trimethylhexane
2,3,5-trimethylhexane
2,4,4-trimethylhexane
3,3,4-trimethylhexane
3-ethyl-2,2-dimethylpentane
3-ethyl-2,4-dimethylpentane
2,2,3,3-tetramethylpentane
2,2,3,4-tetramethylpentane
2,2,4,4-tetramethylpentane
2,3,3,4-tetramethylpentane
decane
2-methylnonane
5-methylnonane
2,6-dimethyloctane
2,2,5,5-tetramethylhexane
undecane
2,2,5,5-tetramethylheptane
3,3,5,5-tetramethylheptane
2,2,4,4,5-pentamethylhexane
dodecane
3,3,6,6-tetramethyloctane
2,2,4,6,6-pentamethylheptane
4,4,6,6-tetramethylnonane
3,5-diethyl-3,5-dimethylheptane
3,3,4,4-tetraethylhexane
5,5,7,7-tetramethylundecane
4,6-diethyl-4,6-dimethylnonane
hexadecane
5-butyldocosane
11-butyldocosane
2,6,10,15,19,23-hexamethyltetracosane
11-decylhenicosane
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C9H20
C10H22
C10H22
C10H22
C10H22
C10H22
C11H24
C11H24
C11H24
C11H24
C12H26
C12H26
C12H26
C13H28
C13H28
C14H30
C15H32
C15H32
C16H34
C26H54
C26H54
C30H62
C31H64
87
4
5
5
5
5
5
5
5
5
5
6
6
6
6
2
3
3
4
6
2
6
6
7
2
6
7
6
6
6
6
6
2
3
3
8
3
4
2
2
2
2
1
2
2
2
1
1
0
1
0
8
6
6
4
2
9
3
3
1
10
4
2
5
5
6
7
7
14
22
22
16
27
0
1
1
1
1
3
1
1
1
3
0
2
0
2
0
1
1
2
0
0
0
0
1
0
0
1
0
0
0
0
0
0
1
1
6
1
1
1
1
1
1
0
1
1
1
0
2
1
2
1
0
0
0
0
2
0
2
2
2
0
2
2
2
2
2
2
2
0
0
0
0
0
12
9
7
6
10
8
8
11
10
10
12
10
6
12
7
7
8
8
7
8
10
12
12
9
13
10
14
18
27
16
20
13
25
25
31
30
0
0
1
0
0
0
1
0
0
0
0
1
2
0
0
0
0
0
0
0
0
2
2
0
0
2
2
2
0
2
2
0
0
0
0
0
3.2. Alkenes
Name
Formula CH3 CH2 CH C
CH2= CCH= C2C= CCH2C=
2
0
0
0
1
1
0
0
1
1
0
1
0
2
0
0
0
2
0
0
1
0
1
0
1
1
0
1
0
2
0
1
0
2
0
1
1
0
1
1
1
1
0
0
0
1
1
0
2
2
0
2
1
1
0
1
0
2
0
1
0
2
0
1
0
2
0
2
0
2
0
2
1
0
1
1
1
1
0
0
1
1
0
1
0
1
1
1
0
1
1
1
C2CHC=
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
C3CC=
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
cis
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CH3C=
0
1
0
2
2
2
0
1
1
1
0
3
0
0
1
1
0
0
1
0
0
2
2
ethene
propene
1-butene
cis-2-butene
trans-2-butene
2-methylpropene
1-pentene
cis-2-pentene
trans-2-pentene
2-methyl-1-butene
3-methyl-1-butene
2-methyl-2-butene
1,5-hexadiene
1-hexene
cis-2-hexene
trans-2-hexene
cis-3-hexene
trans-3-hexene
2-methyl-1-pentene
3-methyl-1-pentene
4-methyl-1-pentene
2-methyl-2-pentene
cis-3-methyl-2pentene
trans-3-methyl-2pentene
cis-4-methyl-2pentene
trans-4-methyl-2-
C2H4
C3H6
C4H8
C4H8
C4H8
C4H8
C5H10
C5H10
C5H10
C5H10
C5H10
C5H10
C6H10
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
C6H12
0
0
1
0
0
0
1
1
1
1
2
0
0
1
1
1
2
2
1
2
2
1
1
0
0
0
0
0
0
1
0
0
0
0
0
0
2
1
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
0
2
2
2
2
2
2
3
3
3
3
3
3
3
4
3
3
4
C6H12
1
0
0
0
4
0
2
0
1
1
1
0
0
1
C6H12
2
0
0
0
3
0
1
0
2
0
0
1
0
1
C6H12
2
0
0
0
3
0
1
0
2
0
0
1
0
0
14
15
88
0
0
0
1
0
0
0
1
0
0
0
1
0
0
1
0
1
0
0
0
0
1
1
pentene
2-ethyl-1-butene
2,3-dimethyl-1butene
3,3-dimethyl-1butene
2,3-dimethyl-2butene
1-heptene
cis-2-heptene
trans-2-heptene
cis-3-heptene
trans-3-heptene
2-methyl-1-hexene
3-methyl-1-hexene
4-methyl-1-hexene
5-methyl-1-hexene
2-methyl-2-hexene
cis-3-methyl-2hexene
trans-3-methyl-2hexene
cis-4-methyl-2hexene
trans-4-methyl-2hexene
cis-5-methyl-2hexene
trans-5-methyl-2hexene
cis-2-methyl-3hexene
trans-2-methyl-3-
C6H12
C6H12
2
2
0
0
0
0
0
0
4
4
0
0
0
1
1
1
0
0
1
1
2
0
0
1
0
0
0
0
C6H12
3
0
0
0
3
0
0
1
1
0
0
0
1
0
C6H12
0
0
0
0
4
0
4
0
0
2
0
0
0
2
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
C7H14
1
1
1
2
2
1
2
2
2
1
1
3
2
2
1
1
2
2
1
1
1
1
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
4
4
4
4
4
4
5
5
4
4
5
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
1
0
0
0
2
2
1
0
0
0
0
1
1
1
1
0
0
1
2
2
2
2
0
1
1
1
1
1
0
0
0
0
0
1
0
0
0
1
1
1
1
1
2
2
1
0
1
1
1
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
1
1
C7H14
1
1
0
0
5
0
2
0
1
1
1
0
0
1
C7H14
2
1
0
0
5
0
1
0
2
0
0
1
0
1
C7H14
2
1
0
0
5
0
1
0
2
0
0
1
0
0
C7H14
2
0
1
0
4
0
1
0
2
0
1
0
0
1
C7H14
2
0
1
0
4
0
1
0
2
0
1
0
0
0
C7H14
3
0
0
0
4
0
0
0
2
0
1
1
0
1
C7H14
3
0
0
0
4
0
0
0
2
0
1
1
0
0
89
hexene
cis-3-methyl-3hexene
trans-3-methyl-3hexene
2-ethyl 1-pentene
3-ethyl-1-pentene
3-ethyl-2-pentene
2,3-dimethyl-1pentene
2,4-dimethyl-1pentene
3,4-dimethyl-1pentene
4,4-dimethyl-1pentene
3,3-dimethyl-1pentene
2,3-dimethyl-2pentene
2,4-dimethyl-2pentene
cis-3,4-dimethyl-2pentene
trans-3,4-dimethyl2-pentene
cis-4,4-dimethyl-2pentene
trans-4,4-dimethyl2-pentene
2-ethyl-3-methyl-1butene
2,3,3-trimethyl-1-
C7H14
2
0
0
0
5
0
1
0
1
1
2
0
0
1
C7H14
2
0
0
0
5
0
1
0
1
1
2
0
0
1
C7H14
C7H14
C7H14
C7H14
2
2
2
2
1
2
0
1
0
0
0
0
0
0
0
0
5
6
6
6
0
0
0
0
0
0
1
1
1
1
0
1
0
1
1
0
1
0
1
1
2
0
2
0
0
1
0
1
0
0
0
0
0
0
1
0
C7H14
2
0
1
0
4
0
1
1
0
1
1
0
0
0
C7H14
3
0
1
0
6
0
0
1
1
0
0
1
0
0
C7H14
3
0
0
1
4
0
0
1
1
0
1
0
0
0
C7H14
3
1
0
0
6
0
0
1
1
0
0
0
1
0
C7H14
1
0
0
0
6
0
3
0
0
2
1
0
0
2
C7H14
2
0
0
0
4
0
2
0
1
1
0
1
0
1
C7H14
2
0
0
0
6
0
2
0
1
1
0
1
0
1
C7H14
2
0
0
0
6
0
2
0
1
1
0
1
0
1
C7H14
3
0
0
0
4
0
1
0
2
0
0
0
1
1
C7H14
3
0
0
0
4
0
1
0
2
0
0
0
1
0
C7H14
3
0
0
0
6
0
0
1
0
1
1
1
0
0
C7H14
3
0
0
0
6
0
1
1
0
1
0
0
1
0
90
butene
1-octene
cis-2,2-dimethyl-3hexene
trans-2,2-dimethyl3-hexene
cis-2,5-dimethyl-3hexene
trans-2,5-dimethyl3-hexene
3-ethyl-2-methyl-1pentene
2,4,4-trimethyl-1pentene
2,4,4-trimethyl-2pentene
1-decene
cis-2,2,5,5tetramethyl-3hexene
trans-2,2,5,5tetramethyl-3hexene
1-dodecene
1-hexadecene
C8H16
C8H16
1
4
4
0
0
0
0
0
5
5
0
0
0
0
1
0
1
2
0
0
1
1
0
0
0
1
0
1
C8H16
4
0
0
0
5
0
0
0
2
0
1
0
1
0
C8H16
4
0
0
0
5
0
0
0
2
0
0
2
0
1
C8H16
4
0
0
0
5
0
0
0
2
0
0
2
0
0
C8H16
2
2
0
0
8
0
1
1
0
1
0
1
0
0
C8H16
3
0
0
1
5
1
1
1
0
1
1
0
0
0
C8H16
3
0
0
0
5
1
2
0
1
1
0
0
1
1
C10H20 1
C10H20 6
6
0
0
0
0
0
7
7
0
0
0
0
1
0
1
2
0
0
1
0
0
0
0
2
0
1
C10H20 6
0
0
0
7
0
0
0
2
0
0
0
2
0
C12H24 1
C16H32 1
8
12
0
0
0
0
9
13
0
0
0
0
1
1
1
1
0
0
1
1
0
0
0
0
0
0
91
3.3. Alkynes
Name
ethyne
1-propyne
1-butyne
2-butyne
1-pentyne
2-pentyne
3-methyl-1-butyne
1,5-hexadiyne
3,3-dimethyl-1-butyne
1-heptyne
1-nonyne
3,9-dodecadiyne
3,3,6,6-tetramethylocta-1,7-diyne
Formula
C2H2
C3H4
C4H6
C4H6
C5H8
C5H8
C5H8
C6H6
C6H10
C7H12
C9H16
C12H18
C12H18
CH3
0
0
1
0
1
1
2
0
3
1
1
2
4
CH2
0
0
0
0
1
0
0
0
0
3
5
2
2
CH
0
0
0
0
0
0
0
0
0
0
0
0
0
C
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
3
5
3
7
0
0
0
0
0
0
0
0
0
0
0
0
0
CH3-Ct
0
1
0
2
0
1
0
0
0
0
0
0
0
14
15
CbH Cb-C
14
15
CtH
2
1
1
0
1
0
1
2
1
1
1
0
2
Ct-C
0
1
1
2
1
2
1
2
1
1
1
4
2
CH2-Ct
0
0
1
0
1
1
0
2
0
1
1
4
0
CH-Ct
0
0
0
0
0
0
1
0
0
0
0
0
0
C-Ct
0
0
0
0
0
0
0
0
1
0
0
0
2
3.4. Alkylbenzenes
Name
Formula CH3 CH2 CH C
methylbenzene
ethylbenzene
1,2-dimethylbenzene
1,3-dimethylbenzene
1,4-dimethylbenzene
propylbenzene
1-methylethylbenzene
1-ethyl-2-methylbenzene
1-ethyl-3-methylbenzene
1-ethyl-4-methylbenzene
1,2,3-trimethylbenzene
C7H8
C8H10
C8H10
C8H10
C8H10
C9H12
C9H12
C9H12
C9H12
C9H12
C9H12
0
1
0
0
0
1
2
1
1
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
92
0
0
0
0
0
0
0
0
0
0
0
5
5
4
4
4
5
5
4
4
4
3
0
0
0
0
0
0
0
0
0
0
0
CH3Cb
1
0
2
2
2
0
0
1
1
1
3
CH2Cb
0
1
0
0
0
1
0
1
1
1
0
CHCb
0
0
0
0
0
0
1
0
0
0
0
CCb
0
0
0
0
0
0
0
0
0
0
0
o- m- p0
0
1
0
0
0
0
1
0
0
2
0
0
0
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
1,2,4-trimethylbenzene
1,3,5-trimethylbenzene
butylbenzene
(1-methylpropyl)benzene
(2-methylpropyl)benzene
(1,1-dimethylethyl)benzene
1-methyl-2-propylbenzene
1-methyl-3-propylbenzene
1-methyl-4-propylbenzene
1-methyl-2-(1methylethyl)benzene
1-methyl-3-(1methylethyl)benzene
1-methyl-4-(1methylethyl)benzene
1,2-diethylbenzene
1,3-diethylbenzene
1,4-diethylbenzene
1-ethyl-2,3-dimethylbenzene
1-ethyl-2,4-dimethylbenzene
1-ethyl-2,5-dimethylbenzene
1-ethyl-2,6-dimethyl benzene
1-ethyl-3,4-dimethylbenzene
1-ethyl-3,5-dimethylbenzene
1,2,3,4-tetramethylbenzene
1,2,3,5-tetramethylbenzene
1,2,4,5-tetramethylbenzene
(1,1-dimethylpropyl)benzene
1-(1,1-dimethylethyl)-3methylbenzene
1-(1,1-dimethylethyl)-4methylbenzene
C9H12
C9H12
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
0
0
1
2
2
3
1
1
1
2
0
0
2
1
0
0
1
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
2
2
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
3
3
5
5
5
5
4
4
4
4
0
0
0
0
0
0
0
0
0
0
3
3
0
0
0
0
1
1
1
1
0
0
1
0
1
0
1
1
1
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
1
0
0
1
1
3
0
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
1
0
C10H14 2
0
0
0
0
0
4
0
1
0
1
0
0
1
0
C10H14 2
0
0
0
0
0
4
0
1
0
1
0
0
0
1
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C10H14
C11H16
C11H16
2
2
2
1
1
1
1
1
1
0
0
0
3
3
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
4
4
3
3
3
3
3
3
2
2
2
5
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
2
2
2
2
2
4
4
4
0
1
2
2
2
1
1
1
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
0
0
2
1
1
2
1
0
3
2
2
0
0
0
1
0
1
1
1
1
1
3
2
3
2
0
1
0
0
1
0
1
1
0
1
0
1
1
2
0
0
C11H16 3
0
0
0
0
0
4
0
1
0
0
1
0
0
1
93
1,2,3,4,5-pentamethylbenzene
3-phenylhexane
2-ethyl-1-phenylbutane
1,3-bis(1-methylethyl)benzene
1,4-bis(1-methylethyl)benzene
1,3-dimethyl-5-(1,1dimethylethyl)benzene
hexamethylbenzene
2,4-dimethyl-1-phenylpentane
2,4-dimethyl-3-phenylpentane
1,3-bis(1,1dimethylethyl)benzene
1,4-bis(1,1dimethylethyl)benzene
1,2-diphenylpropane
1,1'-(1,3-propanediyl)bisbenzene
1,3-bis(1,1-dimethylethyl)-5methylbenzene
1,3,5-tris(1methylethyl)benzene
1-phenyldecane
1,1'-(1,1-dimethyl-1,2ethanediyl)bisbenzene
1,1'-(2-ethyl-1,3propanediyl)bisbenzene
1,3-diphenyl-2-propylpropane
1,3,5-tris(1,1dimethylethyl)benzene
9-phenyleicosane
heneicosyl benzene
(1-decylundecyl)benzene
C11H16
C12H18
C12H18
C12H18
C12H18
C12H18
0
2
2
4
4
3
0
3
2
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
5
6
0
0
0
0
0
0
0
0
0
1
5
5
4
4
3
0
0
0
0
0
0
5
0
0
0
0
2
0
0
1
0
0
0
0
1
0
2
2
0
0
0
0
0
0
1
4
0
0
0
0
0
4
0
0
1
0
3
2
0
0
0
1
0
C12H18
C13H20
C13H20
C14H22
0
3
4
6
0
1
0
0
0
2
2
0
0
0
0
0
0
6
8
0
0
0
0
0
0
5
5
4
0
0
0
0
6
0
0
0
0
1
0
0
0
0
1
0
0
0
0
2
6
0
0
0
6
0
0
1
3
0
0
0
C14H22 6
0
0
0
0
0
4
0
0
0
0
2
0
0
1
C15H16 1
C15H16 0
0
1
0
0
0
0
2
2
0
0
10
10
0
0
0
0
1
2
1
0
0
0
0
0
0
0
0
0
C15H24 6
0
0
0
0
0
3
0
1
0
0
2
0
3
0
C15H24 6
0
0
0
0
0
3
0
0
0
3
0
0
3
0
C16H26 1
C16H18 2
8
0
0
0
0
0
8
3
0
0
5
10
0
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
C17H20 1
1
1
0
6
0
10
0
0
2
0
0
0
0
0
C18H22 1
C18H30 9
2
0
1
0
0
0
7
0
0
0
10
3
0
0
0
0
2
0
0
0
0
3
0
0
0
3
0
0
C26H46 2
C27H48 1
C27H48 2
17
19
18
0
0
0
0
0
0
19
19
20
0
0
0
5
5
5
0
0
0
0
0
0
0
1
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
94
3.5. Alcohols
Name
ethanol
1-propanol
2-propanol
1-butanol
(RS)-2-butanol
2-methyl-1-propanol
2-methyl-2-propanol
1-pentanol
2-pentanol
3-pentanol
2-methyl-1-butanol
3-methyl-1-butanol
2-methyl-2-butanol
3-methyl-2-butanol
4-methyl-2-pentanol
1-hexanol
2-hexanol
3-hexanol
2-methyl-2-pentanol
2-methyl-3-pentanol
1-heptanol
2-methyl-2-hexanol
2-ethyl-1-hexanol
1-octanol
1-nonanol
3,5,5-trimethyl-1-hexanol
2,2,4,4-tetramethyl-3-pentanol
1-decanol
1-undecanol
Formula
C2H6O
C3H8O
C3H8O
C4H10O
C4H10O
C4H10O
C4H10O
C5H12O
C5H12O
C5H12O
C5H12O
C5H12O
C5H12O
C5H12O
C6H14O
C6H14O
C6H14O
C6H14O
C6H14O
C6H14O
C7H16O
C7H16O
C8H18O
C8H18O
C9H20O
C9H20O
C9H20O
C10H22O
C11H24O
CH3
1
1
2
1
2
2
3
1
2
2
2
2
3
3
3
1
2
2
3
3
1
3
2
1
1
4
6
1
1
95
CH2
0
1
0
2
1
0
0
3
2
2
1
1
1
0
1
4
3
3
2
1
5
3
4
6
7
2
0
8
9
CH
0
0
0
0
0
1
0
0
0
0
1
1
0
1
1
0
0
0
0
1
0
0
1
0
0
1
0
0
0
C
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
2
0
0
14
0
1
0
2
2
2
0
3
3
4
4
3
3
4
4
4
4
5
4
6
5
5
8
6
7
8
12
8
9
15
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
2
0
0
OH
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
CH2-O
1
1
0
1
0
1
0
1
0
0
1
1
0
0
0
1
0
0
0
0
1
0
1
1
1
1
0
1
1
CH-O
0
0
1
0
1
0
0
0
1
1
0
0
0
1
1
0
1
1
0
1
0
0
0
0
0
0
1
0
0
C-O
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
1-dodecanol
C12H26O 1
2,2,4,4-tetramethyl-3-(1-methylethyl)-3-pentanol
C12H26O 8
2,2,4,4-tetramethyl-3-(1,1-dimethylethyl)-3-pentanol C13H28O 9
10
0
0
0
1
0
0
2
3
14
15
10
24
27
0
4
6
1
1
1
1
0
0
0
0
0
0
1
1
CH2-O
0
1
1
0
2
2
1
0
2
0
1
2
0
4
4
1
0
4
1
0
2
1
0
0
CH-O
0
0
0
1
0
0
0
0
0
0
0
0
2
0
0
0
1
0
0
1
0
0
1
2
C-O
0
0
0
0
0
0
0
1
0
1
1
0
0
0
0
1
1
0
1
1
0
1
1
0
3.6. Ethers
Name
methoxymethane
methoxyethane
1-methoxypropane
2-methoxypropane
ethoxyethane
1,2-dimethoxyethane
1-methoxybutane
2-methyl-2-methoxypropane
1-ethoxypropane
2-methyl-2-methoxybutane
2-ethoxy-2-methylpropane
1-propoxypropane
2-(1-methylethoxy)propane
1,2-diethoxyethane
2,5,8-trioxanonane
2-ethoxy-2-methylbutane
2-methyl-2-(1-methylethoxy)propane
1,3-diethoxypropane
2-methyl-2-propoxybutane
2-methyl-2-(1-methylethoxy)butane
1-butoxybutane
2-butoxy-2-methylpropane
2-(1,1-dimethylethoxy)-butane
2-(1-methylpropoxy)butane
Formula
C2H6O
C3H8O
C4H10O
C4H10O
C4H10O
C4H10O2
C5H12O
C5H12O
C5H12O
C6H14O
C6H14O
C6H14O
C6H14O
C6H14O2
C6H14O3
C7H16O
C7H16O
C7H16O2
C8H18O
C8H18O
C8H18O
C8H18O
C8H18O
C8H18O
CH3
0
1
1
2
2
0
1
3
2
3
4
2
4
2
0
4
5
2
4
5
2
4
5
4
CH2
0
0
1
0
0
0
2
0
1
1
0
2
0
0
0
1
0
1
2
1
4
2
1
2
96
CH
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
2
0
1
3
0
2
0
0
0
3
0
2
4
3
4
2
2
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
1
0
CH3-O
2
1
1
1
0
2
1
1
0
1
0
0
0
0
2
0
0
0
0
0
0
0
0
0
O-C2
1
1
1
1
1
2
1
1
1
1
1
1
1
2
3
1
1
2
1
1
1
1
1
1
2-(1,1-dimethylethoxy)-2-methylpropane
1-(1,1-dimethylethoxy)-2-methylpropane
2-methoxy-2,4,4-trimethylpentane
2-butoxy-2-methylbutane
2-methyl-2-methylpropoxybutane
1-(1,1-dimethylethoxy)pentane
1-methoxydecane
C8H18O
C8H18O
C9H20O
C9H20O
C9H20O
C9H20O
C11H24O
6
5
5
4
5
4
1
0
0
1
3
2
3
8
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
2
6
5
5
3
8
2
0
2
0
1
0
0
0
0
1
0
0
0
1
1
1
1
1
1
1
1
0
1
0
1
0
1
1
0
0
0
0
1
0
0
2
1
1
1
1
1
0
3.7. Ketones and Aldehydes
Name
ethanal
acetone
propanal
butanal
2-methylpropanal
butanone
pentanal
2-pentanone
3-pentanone
3-methyl-2-butanone
2-hexanone
3-hexanone
4-methyl-2-pentanone
2-methyl-3-pentanone
3,3-dimethyl-2-butanone
heptanal
2,2-dimethyl-3-pentanone
2,4-dimethyl-3-pentanone
2-ethylhexanal
5-nonanone
Formula
C2H4O
C3H6O
C3H6O
C4H8O
C4H8O
C4H8O
C5H10O
C5H10O
C5H10O
C5H10O
C6H12O
C6H12O
C6H12O
C6H12O
C6H12O
C7H14O
C7H14O
C7H14O
C8H16O
C9H18O
CH3
0
0
1
1
2
1
1
1
2
2
1
2
2
3
3
1
4
4
2
2
CH2
0
0
0
1
0
0
2
1
0
0
2
1
0
0
0
4
0
0
4
4
CH
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
C
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
97
14
0
0
1
2
2
2
3
3
4
4
4
5
4
6
6
5
8
8
8
8
15
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
CH3-CO
1
2
0
0
0
1
0
1
0
1
1
0
1
0
1
0
0
0
0
0
CHO
1
0
1
1
1
0
1
0
0
0
0
0
0
0
0
1
0
0
1
0
CO
0
1
0
0
0
1
0
1
1
1
1
1
1
1
1
0
1
1
0
1
CH2-CO
0
0
1
1
0
1
1
1
2
0
1
2
1
1
0
1
1
0
0
2
CH-CO
0
0
0
0
1
0
0
0
0
1
0
0
0
1
0
0
0
2
1
0
C-CO
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
0
2,2,4-trimethyl-3-pentanone
2-nonanone
2,6-dimethyl-4-heptanone
2,2,4,4-tetramethyl-3-pentanone
2,2,5,5-tetramethyl-3-hexanone
6-undecanone
2,2,6,6-tetramethyl-4-heptanone
2-dodecanone
C8H16O
C9H18O
C9H18O
C9H18O
C10H20O
C11H22O
C11H22O
C12H24O
5
1
4
6
6
2
6
1
0
5
0
0
0
6
0
8
0
0
2
0
0
0
0
0
0
0
0
0
1
0
2
0
10
7
8
12
11
10
10
10
1
0
0
2
0
0
0
0
0
1
0
0
0
0
0
1
CH2O
0
1
0
1
1
0
1
0
CHO
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
1
1
1
1
1
1
1
0
1
2
0
1
2
2
1
1
0
0
0
0
0
0
0
1
0
0
2
1
0
0
0
CO
0
0
0
0
0
0
0
0
CH3CO
0
0
1
1
1
1
0
0
CH2CO
0
0
0
0
0
0
1
0
CHCO
0
0
0
0
0
0
0
1
CCO
0
0
0
0
0
0
0
0
OC,CO
1
1
1
1
1
1
1
1
HCOO
1
1
0
0
0
0
0
0
COC,O
0
0
1
1
1
1
1
1
3.8. Esters
Name
Formula
CH3
CH2
CH
C
methyl methanoate
ethyl methanoate
methyl ethanoate
ethyl ethanoate
propyl ethanoate
1-methylethyl ethanoate
ethyl propanoate
methyl 2methylpropanoate
1,2-ethanediyl
ethanoate
butyl ethanoate
1,1-dimethylethyl
ethanoate
ethyl butanoate
methyl pentanoate
methyl 2methylbutanoate
methyl 3methylbutanoate
methyl 2,2dimethylpropanoate
1,1-dimethylpropyl
C2H4O2
C3H6O2
C3H6O2
C4H8O2
C5H10O2
C5H10O2
C5H10O2
C5H10O2
0
1
0
1
1
2
2
2
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
2
4
0
0
0
0
0
0
0
0
CH3O
1
0
1
0
0
0
0
1
C6H10O4
0
0
0
0
0
0
0
2
0
0
2
0
0
0
2
0
2
C6H12O2
C6H12O2
1
3
2
0
0
0
0
0
2
0
0
0
0
0
1
0
0
0
0
1
1
1
0
0
0
0
0
0
1
1
0
0
1
1
C6H12O2
C6H12O2
C6H12O2
2
1
2
1
2
1
0
0
0
0
0
0
3
4
6
0
0
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
1
0
0
0
1
1
1
0
0
0
1
1
1
C6H12O2
2
0
1
0
4
0
1
0
0
0
0
1
0
0
1
0
1
C6H12O2
3
0
0
0
6
0
1
0
0
0
0
0
0
1
1
0
1
C7H14O2
3
1
0
0
3
0
0
0
0
1
1
0
0
0
1
0
1
14
15
98
ethanoate
pentyl ethanoate
3-methylbutyl
ethanoate
butyl propanoate
ethyl pentanoate
ethyl 2methylbutanoate
ethyl 3methylbutanoate
ethyl 2,2dimethylpropanoate
methyl hexanoate
methyl 3,3dimethylbutanoate
1-methylpropyl
butanoate
2-methylpropyl 2methylpropanoate
ethyl hexanoate
methyl heptanoate
1,2,3-propanetriyl
triethanoate
1,1-dimethylethyl
methyl butanedioate
butyl 2methylbutanoate
1,1-dimethylpropyl
butanoate
butyl 2,2dimethylpropanoate
ethyl heptanoate
methyl octanoate
methyl 2,4,4,4tetramethylpentanoate
ethyl octanoate
methyl nonanoate
ethyl nonanoate
methyl decanoate
C7H14O2
C7H14O2
1
2
3
1
0
1
0
0
3
3
0
0
0
0
1
1
0
0
0
0
1
1
0
0
0
0
0
0
1
1
0
0
1
1
C7H14O2
C7H14O2
C7H14O2
2
2
3
2
2
1
0
0
0
0
0
0
4
4
6
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
0
0
0
1
1
0
0
0
1
0
0
0
1
1
1
0
0
0
1
1
1
C7H14O2
3
0
1
0
4
0
0
1
0
0
0
1
0
0
1
0
1
C7H14O2
4
0
0
0
6
0
0
1
0
0
0
0
0
1
1
0
1
C7H14O2
C7H14O2
1
3
3
0
0
0
0
1
5
5
0
0
1
1
0
0
0
0
0
0
0
0
1
1
0
0
0
0
1
1
0
0
1
1
C8H16O2
3
2
0
0
5
0
0
0
1
0
0
1
0
0
1
0
1
C8H16O2
4
0
1
0
6
0
0
1
0
0
0
0
1
0
1
0
1
C8H16O2
C8H16O2
C9H14O6
2
1
0
3
4
0
0
0
0
0
0
0
5
6
2
0
0
0
0
1
0
1
0
2
0
0
1
0
0
0
0
0
3
1
1
0
0
0
0
0
0
0
1
1
3
0
0
0
1
1
3
C9H16O4
3
0
0
0
5
0
1
0
0
1
0
2
0
0
2
0
2
C9H18O2
3
3
0
0
8
0
0
1
0
0
0
0
1
0
1
0
1
C9H18O2
4
2
0
0
6
0
0
0
0
1
0
1
0
0
1
0
1
C9H18O2
4
2
0
0
8
0
0
1
0
0
0
0
0
1
1
0
1
C9H18O2
C9H18O2
C9H18O2
2
1
4
4
5
1
0
0
0
0
0
1
6
7
9
0
0
1
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
1
0
0
0
1
1
1
0
0
0
1
1
1
C10H20O2
C10H20O2
C11H22O2
C11H22O2
2
1
2
1
5
6
6
7
0
0
0
0
0
0
0
0
7
8
8
9
0
0
0
0
0
1
0
1
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
1
0
0
0
0
0
0
0
0
1
1
1
1
0
0
0
0
1
1
1
1
99
1,1-dimethylethyl
octanoate
ethyl decanoate
methyl undecanoate
methyl dodecanoate
1,1-dimethylethyl
decanoate
methyl tridecanoate
methyl tetradecanoate
1,1-dimethylethyl
dodecanoate
methyl pentadecanoate
bis(2-methylpropyl)
nonanedioate
methyl hexadecanoate
1,1-dimethylethyl
tetradecanoate
methyl octadecanoate
C12H24O2
4
5
0
0
7
0
0
0
0
1
0
1
0
0
1
0
1
C12H24O2
C12H24O2
C13H26O2
C14H28O2
2
1
1
4
7
8
9
7
0
0
0
0
0
0
0
0
9
10
11
9
0
0
0
0
0
1
1
0
1
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
1
1
1
0
0
0
0
0
0
0
0
1
1
1
1
0
0
0
0
1
1
1
1
C14H28O2
C15H30O2
C16H32O2
1
1
4
10
11
9
0
0
0
0
0
0
12
13
11
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
0
1
1
1
0
0
0
0
0
0
1
1
1
0
0
0
1
1
1
C16H32O2
C17H32O4
1
4
12
5
0
2
0
0
14
14
0
0
1
0
0
2
0
0
0
0
0
0
1
2
0
0
0
0
1
2
0
0
1
2
C17H34O2
C18H36O2
1
4
13
11
0
0
0
0
15
13
0
0
1
0
0
0
0
0
0
1
0
0
1
1
0
0
0
0
1
1
0
0
1
1
C19H38O2
1
15
0
0
17
0
1
0
0
0
0
1
0
0
1
0
1
3.9. Carbonates
Name
Formula
CH3 CH2 CH C
14
15 CH3-O CH2-O CH-O C-O O-C,CO CO-2O
dimethyl carbonate C3H6O3 0
0
0
0 0
0
2
0
0
0
2
1
diethyl carbonate
C5H10O3 2
0
0
0 0
0
0
2
0
0
2
1
3.10. Acids
Name
propanoic acid
butanoic acid
2-methylpropanoic acid
pentanoic acid
2-methylbutanoic acid
3-methylbutanoic acid
Formula
C3H6O2
C4H8O2
C4H8O2
C5H10O2
C5H10O2
C5H10O2
CH3
1
1
2
1
2
2
CH2
0
1
0
2
1
0
CH
0
0
0
0
0
1
C
0
0
0
0
0
0
14
2
3
4
4
6
4
100
15
0
0
0
0
0
0
CH2-COOH
1
1
0
1
0
1
CH-COOH
0
0
1
0
1
0
C-COOH
0
0
0
0
0
0
COOH
1
1
1
1
1
1
2,2-dimethylpropanoic acid
hexanoic acid
heptanoic acid
octanoic acid
2-ethylhexanoic acid
nonanoic acid
decanoic acid
tridecanoic acid
pentadecanoic acid
nonadecanoic acid
C5H10O2
C6H12O2
C7H14O2
C8H16O2
C8H16O2
C9H18O2
C10H20O2
C13H26O2
C15H30O2
C19H38O2
3
1
1
1
2
1
1
1
1
1
0
3
4
5
4
6
7
10
12
16
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6
5
6
7
10
8
9
12
14
18
101
0
0
0
0
0
0
0
0
0
0
0
1
1
1
0
1
1
1
1
1
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
1
1
1
1
1
1
1
1
1