Solubility of Pyrene in Ternary Alcohol + Cyclohexane + Heptane Solvent Mixtures at 299.15 K Page: 1,298
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1298 Journal of Chemical and Engineering Data, Vol. 46,
Table 1. Experimental Mole Fraction Solubilities of
Pyrene (Aat) in Ternary Alcohol (B) + Cyclohexane (C) +
Heptane (D) Solvent Mixtures at 299.15 K
XB
0.4484
0.2184
0.3649
0.3407
0.7921
0.7809
0.2700
0.1693
0.5026
0.6083
0.4546
0.2110
0.3624
0.3384
0.7960
0.7801
0.2693
0.1628
0.4923
0.5946
0.4068
0.1855
0.2629
0.2919
0.7669
0.7432
0.2360
0.1381
0.4539
0.5528
0.4054
0.1862
0.3354
0.3041
0.7602
0.7513
0.2344
0.1329
0.4472
0.5460
Cyclohexane (C)
0.2139
0.7555
0.5735
0.1465
0.1345
0.2834
0.1369
0.5026
0.5980
2-Methyl-l-propanol (B)-
0.3977 0.3471 0.01009
0.1900 0.6971 0.01141
0.3231 0.2734 0.01074
0.3002 0.5178 0.01076
0.7610 0.0951 0.00586
0.7559 0.1837 0.00568
0.2339 0.6945 0.01103
0.1347 0.5481 0.01191
0.4568 0.4675 0.00914
0.5524 0.3788 0.00818
Sat o o0
XC XA XB X
1-Propanol (B) + Cyclohexane (C) + Heptane (D)
0.3186 0.01048 0.2510 0.1701
0.6746 0.01218 0.7897 0.1227
0.2561 0.01107 0.6229 0.2147
0.4769 0.01132 0.1805 0.2221
0.0869 0.00688 0.1497 0.6989
0.1601 0.00682 0.3248 0.1097
0.6594 0.01147 0.1719 0.4284
0.5280 0.01216 0.5488 0.0990
0.4296 0.00984 0.6468 0.0905
0.3286 0.00879
2-Propanol (B) + Cyclohexane (C) + Heptane (D)
0.3148 0.00973 0.2470 0.1794
0.6816 0.01164 0.7881 0.1220
0.2581 0.01048 0.6154 0.2227
0.4789 0.01067 0.1688 0.2202
0.0848 0.00545 0.1583 0.6942
0.1614 0.00557 0.3082 0.1250
0.6539 0.01121 0.1628 0.4273
0.5202 0.01177 0.5557 0.1025
0.4378 0.00923 0.6309 0.1059
0.3366 0.00787
1-Butanol (B) + Cyclohexane (C) + Heptane (D)
0.3345 0.01159 0.2166 0.1775
0.7051 0.01233 0.7568 0.1391
0.4535 0.01219 0.5759 0.2416
0.5010 0.01215 0.1468 0.2330
0.0988 0.00846 0.1318 0.7131
0.1875 0.00868 0.2776 0.1223
0.6853 0.01218 0.1432 0.4468
0.5520 0.01243 0.5024 0.1151
0.4787 0.01110 0.5965 0.1094
0.3759 0.01029
2-Butanol (B) + Cyclohexane (C) + Heptane (D)
0.3407 0.01124 0.2277 0.1304
0.7051 0.01208 0.7576 0.1415
0.2654 0.01159 0.5699 0.2526
0.5033 0.01158 0.1508 0.2403
0.0971 0.00742 0.1357 0.7118
0.1804 0.00762 0.2737 0.1286
0.6902 0.01174 0.1532 0.4416
0.5376 0.01222 0.5036 0.1125
0.4671 0.01065 0.5894 0.1077
0.3813 0.00962
+ Heptane (D)
0.1780 0.01135
0.1436 0.00587
0.2460 0.00800
0.2322 0.01183
0.7147 0.01171
0.1219 0.01098
0.4479 0.01181
0.1078 0.00905
0.1033 0.00787
maceutical industry, researchers often express the solvent
composition in terms of volume fractions rather than in
terms of mole fractions. In the case of structurally similar
drug molecules the numerical values of the Si coefficients
were found to be nearly constant in a given binary solvent
mixture. 10
For a ternary solvent system, the mathematical repre-
sentation takes the form of
In Aat = ln(Aat)B XC ln(A xD ln(at)D +
XB XC SiBC B
i=o
C)'i +B D SCj,BD(B
j=0
0xC D Sk,CD( D)k (3)
k=0
Recent studies have shown that eq 3 provides reasonably
accurate predictions for anthracene solubilities in ternary
two alkane + alcohol14"15 and alkane + two alcoholl6-18
solvent mixtures. Such systems exhibit fairly large devia-
tions from solution ideality arising from the self-association
No. 5, 2001
Table 2. Summarized Comparison between Observed
Pyrene Solubilities in Ternary Alcohol + Cyclohexane +
Heptane Solvent Mixtures and Predicted Values Based
Upon the Combined NIMS/Redlich-Kister Equation 3
ternary solvent mixture % deva
1-propanol (B) + cyclohexane (C) + heptane (D)
2-propanol (B) + cyclohexane (C) + heptane (D)
1-butanol (B) + cyclohexane (C) + heptane (D)
2-butanol (B) + cyclohexane (C) + heptane (D)
2-methyl-1-propanol (B) + cyclohexane (C) + heptane (D)
1.63
1.13
1.00
1.06
1.52
sat
XA
0.01148
0.00677
0.00868
0.01186
0.01221
0.01109
0.01214
0.00946
0.00851
0.01115
0.00557
0.00777
0.01163
0.01190
0.01085
0.01188
0.00848
0.00754
0.01204
0.00861
0.01035
0.01218
0.01229
0.01194
0.01239
0.01085
0.01007
0.01170
0.00748
0.00960
0.01209
0.01223
0.01168
0.01220
0.01022
0.00936
XBo
(Aat) calcd
Cyclohexane (B) + Heptane (C)
0.2572 0.01145 0.01148
0.4685 0.01152 0.01161
0.5682 0.01156 0.01158
0.6592 0.01151 0.01152
0.8382 0.01134 0.01126
2-Methyl-l-propanol (B) + Heptane (C)
0.1679 0.01146 0.01146
0.2885 0.01078 0.01085
0.5141 0.00886 0.00881
0.6110 0.00781 0.00778
0.7071 0.00666 0.00671
0.8500 0.00502 0.00504
0.9221 0.00418 0.00417
2-Methyl-l-propanol (B) + Cyclohexane (C)
0.1365 0.01149 0.01142
0.2315 0.01092 0.01103
0.4339 0.00904 0.00910
0.5428 0.00783 0.00784
0.6534 0.00660 0.00653
0.8253 0.00476 0.00474
0.9057 0.00400 0.00401
1-Butanol (B) + Heptane (C)
0.1641 0.01210 0.01212
0.2924 0.01205 0.01200
0.5148 0.01073 0.01072
0.6140 0.00990 0.00995
0.7066 0.00920 0.00917
0.8570 0.00775 0.00776
0.9358 0.00694 0.00694
0.1344
0.2319
0.4311
0.5380
0.6433
0.8226
0.9045
1-Butanol (B) + Cyclohexane (C)
0.01229
0.01213
0.01112
0.01030
0.00940
0.00776
0.00712
0.01222
0.01228
0.01113
0.01023
0.00933
0.00782
0.00711
a Average absolute deviations for the individual sub-binary
systems were 0.4% for cyclohexane + heptane mixtures, 0.4% for
2-methyl --propanol + heptane mixtures, 0.6% for 2-methyl-1-
propanol + cyclohexane mixtures, 0.2% for 1-butanol + heptane
mixtures, and 0.6% for 1-butanol + cyclohexane mixtures.
of each alcohol cosolvent and in mixtures containing two
alcohol cosolvents from the formation of heterogeneous
hydrogen-bonded chains between dissimilar alcohol mol-
ecules.
The predictive ability of eq 3 is summarized in Table 2
for pyrene dissolved in the five alcohol + cyclohexane +
heptane systems. Published papersl9,20 have reported the
calculated Si parameters for pyrene dissolved in 6 of the
11 sub-binary solvent systems. Solubility data for the
remaining 5 binary solvent systems are available in the
chemical literature; however, the authors did not use the
combined NIBS/Redlich-Kister equation at the time the
data were originally published. We have determined the
numerical values of the Si parameters for the binary
a Deviation (%) = (100/) I [(Xsat)calcd (X sat)exptl]/(<Xat)exptl I
where Ncorresponds to the number of data points for each ternary
system. In the present study, solubilities were determined at 19
different ternary solvent compositions.
Table 3. Comparison between Experimental Pyrene
Mole Fraction Solubilities and Back-calculated Values
Based upon Equation 1 for Select Sub-binary Solvent
Systemsa
(Aat) exptl
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Debase, Ebun M. & Acree, William E. (William Eugene). Solubility of Pyrene in Ternary Alcohol + Cyclohexane + Heptane Solvent Mixtures at 299.15 K, article, August 11, 2001; [Washington, D.C.]. (https://digital.library.unt.edu/ark:/67531/metadc330565/m1/2/: accessed April 19, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Arts and Sciences.