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

Table 7. Overview of the Accuracy of SAFT-γ Mie in the Calculation of Vapor Pressures Pvap(T), Densities ρ(T,P), and Vaporization Enthalpies Δhvap(T) for Pure Lactones, Where NDs,p Is the Number of Experimental Data Points Used in the Parameter Estimation, and ND,totals,p Is the Number of Experimental Data Used to Calculate %AADsp and AADsp for System s and Property p.

compound s T/K range NDs,p ND,totals,p %AADsPvap(T) AADsPvap (T)/Pa figure ref
oxolan-2-one 289–478 11 26 5.063 1796 2(a,b), 3(a,b) (69,70)
oxan-2-one 278–353 9 51 44.58 46.23 2(a,b) (71)
oxepan-2-one 283–353 9 16 7.853 5.722 2(a,b) (72)
5-methyloxolan-2-one 308–470 9 33 25.17 1929 3(a,b) (58,73)
5-ethyloxolan-2-one 283–353 9 24 32.58 41.39 3(a,b) (74)
5-propyloxolan-2-one 298–363 7 14 22.26 31.59 3(a,b) (74)
5-butyloxolan-2-one 293–298 1 2 28.76 0.6564 3(a,b) (75)
5-pentyloxolan-2-one 296–363 7 14 21.01 6.107 3(a,b) (74)
5-hexyloxolan-2-one 298–365 10 23 17.58 2.262 3(a,b) (74)
6-methyloxan-2-one 283–353 10 29 10.09 4.150 4(a,b) (71)
6-propyloxan-2-one 288–353 10 18 1.663 0.3405 4(a,b) (71)
6-butyloxan-2-one 293–348 7 12 8.045 0.6939 4(a,b) (71)
6-pentyloxan-2-one 309–358 10 23 30.63 3.206 4(a,b) (71)
compound s T/K range P/MPa range NDs,p ND,totals,p %AADs ρ(T, P) AADs ρ(T,P)/(kg/m3) figure ref
oxolan-2-one 253–473 0.101–35.0 13 363 1.021 10.90 2(c), 3(c) (76,77)
oxan-2-one 293–318 0.101–10.0 4 10 3.416 37.62 2(c) (78),79
oxepan-2-one 293–323 0.100 3 7 4.834 51.40 2(c) (80)
5-methyloxolan-2-one 293–453 0.186–0.983 14 72 1.257 11.92 3(c) (73)
5-butyloxolan-2-one 273–293 0.101 0 2 1.838 18.09 3(c) (81)
5-pentyloxolan-2-one 273–290 0.101 0 2 1.870 18.18 3(c) (81)
5-hexyloxolan-2-one 273–294 0.101 0 2 2.109 20.22 3(c) (81)
6-methyloxan-2-one 294 0.101 0 1 2.399 24.87 4(c) (82)
compound s T/K range ΝDs,p ND,totals,p %AADs Δhvap(T) AADs Δhvap (T)/(J/mol) figure ref
oxolan-2-one 289–329 10 14 2.462 1329 2(d), 3(d) (69)
oxan-2-one 278–353 9 51 3.659 2095 2(d) (71)
oxepan-2-one 283–353 9 16 0.7581 454.7 2(d) (72)
5-methyloxolan-2-one 276–350 10 22 2.751 1453 3(d) (74)
5-ethyloxolan-2-one 283–353 9 24 4.048 2273 3(d) (74)
5-propyloxolan-2-one 298–363 7 14 2.349 1407 3(d) (74)
5-butyloxolan-2-one 298–324 2 2 3.159 2054 3(d) (75)
5-pentyloxolan-2-one 296–363 7 14 3.400 2291 3(d) (74)
5-hexyloxolan-2-one 298–365 10 23 2.141 1546 3(d) (74)
6-methyloxan-2-one 283–353 10 29 3.988 2388 4(d) (71)
6-propyloxan-2-one 288–353 10 18 0.6015 392.0 4(d) (71)
6-butyloxan-2-one 293–348 7 12 1.865 1281 4(d) (71)
6-pentyloxan-2-one 309–358 10 23 3.458 2441 4(d) (71)