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. 2023 Nov 10;69(2):650–678. doi: 10.1021/acs.jced.3c00358

Table 5. Unlike Group Parameters (Excluding Association) for Use with the SAFT-γ Mie Approacha.

k l group k group l kl/kB)/K λrkl ref
1 1 cCOO cCOO 763.67 11.855 *
1 2 cCOO cCH2 414.07 11.043 *
1 3 cCOO cCH 519.28 8.2819 *
1 4 cCOO CH3 411.61 33.394 *
1 5 cCOO CH2 618.67 31.395 *
1 6 cCOO CH 0.0000 CR *
1 7 cCOO CH3OH 434.59 CR *
1 8 cCOO CH2OH 500.14 CR *
1 9 cCOO CHOH 373.30 CR *
1 10 cCOO CH3COCH3 482.68 CR *
1 11 cCOO CH3CO 625.98 CR *
1 12 cCOO COO 756.57 9.9399 *
1 13 cCOO aCH 543.64 17.749 *
1 14 cCOO aCCH3 460.79 9.2834 *
1 15 cCOO aCCH2 464.16 8.0000 *
1 16 cCOO H2O 419.86 CR *
1 17 cCOO CO2 261.21 8.0000 *
2 2 cCH2 cCH2 477.36 20.386 (51)
2 3 cCH2 cCH 321.71 CR (41)
2 4 cCH2 CH3 355.95 CR (51)
2 5 cCH2 CH2 469.67 CR (51)
2 6 cCH2 CH 570.45 CR (51)
2 7 cCH2 CH3OH 361.42 CR (68)
2 8 cCH2 CH2OH 424.64 CR (68)
2 9 cCH2 CHOH 554.50 CR (11)
2 10 cCH2 CH3COCH3 352.19 CR (11)
2 11 cCH2 CH3CO 435.86 CR (68)
2 12 cCH2 COO 498.60 CR (36)
2 13 cCH2 aCH 393.05 15.377 (39)
2 14 cCH2 aCCH3 540.63 21.082 (39)
2 15 cCH2 aCCH2 439.78 9.9058 (39)
2 16 cCH2 H2O 350.99 28.000 (41)
2 17 cCH2 CO2 269.68 CR (42)
3 3 cCH cCH 699.92 8.0000 (41)
3 4 cCH CH3 690.17 CR (41)
3 5 cCH CH2 522.57 CR (41)
3 6 cCH CH 0.0000 CR (68)
3 7 cCH CH3OH 345.00 CR (68)
3 8 cCH CH2OH 242.45 CR (68)
3 9 cCH CHOH 640.38 CR *
3 10 cCH CH3COCH3 409.28 CR (68)
3 11 cCH CH3CO 265.24 CR (68)
3 12 cCH COO 0.0000 CR (68)
3 13 cCH aCH 377.21 CR (39)
3 14 cCH aCCH3 792.29 CR (39)
3 15 cCH aCCH2 162.65 CR (39)
3 16 cCH H2O 377.16 22.265 (41)
3 17 cCH CO2 294.99 CR (42)
4 4 CH3 CH3 256.77 15.050 (8)
4 5 CH3 CH2 350.77 CR (8)
4 6 CH3 CH 387.48 CR (51)
4 7 CH3 CH3OH 275.76 15.537 (51)
4 8 CH3 CH2OH 333.20 CR (36)
4 9 CH3 CHOH 479.38 CR (11)
4 10 CH3 CH3COCH3 233.48 14.449 (51)
4 11 CH3 CH3CO 344.57 CR (39)
4 12 CH3 COO 402.75 CR (8)
4 13 CH3 aCH 305.81 CR (51)
4 14 CH3 aCCH3 358.58 CR (36)
4 15 CH3 aCCH2 396.91 CR (51)
4 16 CH3 H2O 358.18 100.00 (36)
4 17 CH3 CO2 205.70 CR (90)
5 5 CH2 CH2 473.39 19.871 (8)
5 6 CH2 CH 506.21 CR (51)
5 7 CH2 CH3OH 341.41 17.050 (51)
5 8 CH2 CH2OH 423.17 CR (36)
5 9 CH2 CHOH 517.64 CR (11)
5 10 CH2 CH3COCH3 299.48 11.594 (51)
5 11 CH2 CH3CO 431.49 CR (39)
5 12 CH2 COO 498.86 CR (8)
5 13 CH2 aCH 415.64 CR (51)
5 14 CH2 aCCH3 569.18 CR (36)
5 15 CH2 aCCH2 454.16 CR (51)
5 16 CH2 H2O 423.63 100.00 (36)
5 17 CH2 CO2 276.45 CR (90)
6 6 CH CH 95.621 8.0000 (51)
6 7 CH CH3OH CR CR
6 8 CH CH2OH 329.22 CR (37)
6 9 CH CHOH 0.0000 CR (11)
6 10 CH CH3COCH3 637.29 CR (51)
6 11 CH CH3CO 321.91 CR (39)
6 12 CH COO 353.65 CR (37)
6 13 CH aCH 441.43 CR (51)
6 14 CH aCCH3 769.36 8.0000 (39)
6 15 CH aCCH2 65.410 CR (51)
6 16 CH H2O 275.75 CR (37)
6 17 CH CO2 CR CR
7 7 CH3OH CH3OH 307.69 19.235 (51)
7 8 CH3OH CH2OH CR CR
7 9 CH3OH CHOH CR CR
7 10 CH3OH CH3COCH3 CR CR
7 11 CH3OH CH3CO CR CR
7 12 CH3OH COO CR CR
7 13 CH3OH aCH 330.19 CR (39)
7 14 CH3OH aCCH3 405.45 CR (39)
7 15 CH3OH aCCH2 CR CR
7 16 CH3OH H2O 278.45 CR (51)
7 17 CH3OH CO2 157.83 8.3462 (90)
8 8 CH2OH CH2OH 407.22 22.699 (36)
8 9 CH2OH CHOH 389.23 CR (11)
8 10 CH2OH CH3COCH3 338.47 CR (11)
8 11 CH2OH CH3CO CR CR
8 12 CH2OH COO CR CR
8 13 CH2OH aCH 386.05 CR (37)
8 14 CH2OH aCCH3 486.62 CR (37)
8 15 CH2OH aCCH2 434.37 CR (37)
8 16 CH2OH H2O 353.37 CR (36)
8 17 CH2OH CO2 312.30 CR (42)
9 9 CHOH CHOH 599.66 18.185 (11)
9 10 CHOH CH3COCH3 340.81 CR (11)
9 11 CHOH CH3CO CR CR
9 12 CHOH COO CR CR
9 13 CHOH aCH 512.16 CR (11)
9 14 CHOH aCCH3 762.86 CR (11)
9 15 CHOH aCCH2 357.91 CR (11)
9 16 CHOH H2O 479.16 CR (11)
9 17 CHOH CO2 CR CR
10 10 CH3COCH3 CH3COCH3 286.02 17.433 (51)
10 11 CH3COCH3 CH3CO CR CR
10 12 CH3COCH3 COO 547.44 CR (11)
10 13 CH3COCH3 aCH 333.11 CR (51)
10 14 CH3COCH3 aCCH3 479.55 35.957 (39)
10 15 CH3COCH3 aCCH2 394.83 CR (51)
10 16 CH3COCH3 H2O 287.26 CR (51)
10 17 CH3COCH3 CO2 CR CR
11 11 CH3CO CH3CO 525.22 19.050 (39)
11 12 CH3CO COO CR CR  
11 13 CH3CO aCH 426.72 18.030 (39)
11 14 CH3CO aCCH3 552.62 36.429 (39)
11 15 CH3CO aCCH2 663.71 30.712 (39)
11 16 CH3CO H2O CR CR
11 17 CH3CO CO2 CR CR
12 12 COO COO 868.92 31.189 (8)
12 13 COO aCH 534.18 22.088 (39)
12 14 COO aCCH3 595.48 15.874 (39)
12 15 COO aCCH2 265.62 9.3393 (39)
12 16 COO H2O 396.81 15.140 (91)
12 17 COO CO2 CR CR
13 13 aCH aCH 371.53 14.756 (51)
13 14 aCH aCCH3 471.23 CR (90)
13 15 aCH aCCH2 416.69 CR (51)
13 16 aCH H2O 357.78 38.640 (51)
13 17 aCH CO2 CR CR
14 14 aCCH3 aCCH3 651.41 23.627 (37,90)
14 15 aCCH3 aCCH2 CR CR
14 16 aCCH3 H2O 360.70 CR (37)
14 17 aCCH3 CO2 CR CR
15 15 aCCH2 aCCH2 591.56 8.5433 (51)
15 16 aCCH2 H2O 329.03 CR (37)
15 17 aCCH2 CO2 CR CR
16 16 H2O H2O 266.68 17.020 (9,10)
16 17 H2O CO2 226.38 CR (90)
17 17 CO2 CO2 207.89 26.408 (90)
a

The asterisk * indicates that the parameters are characterized in the current work.