This work presents an investigation on phase equilibria in partially miscible systems comprised of water, esters, and alkanols. Experimental liquid–liquid equilibria (LLE) were determined for ternaries of water+H_2u–1C_u–1CO₂C_vH_2v+1+C_wH_2w+1(OH) (u = 3,4; v = 2,3; w = 1–4) at 298.15 K and for the four corresponding water+ester binaries, in the temperature interval T = [283–328] K. The results reveal a complex behavior of the ternary LLE. The ester barely dissolves in the aqueous phase, even in the presence of alkanol (x_max,ester^II ≈ 0.15). However, the organic phase contains high quantities of water when the compositions approach the plait point (x_max,water^I ≈ 0.75). Data modeling was carried out with a multiparametric model, obtaining an acceptable correlation with a maximum deviation in the compositions of s_x = 0.031 for the system water(1)+propyl butanoate(2)+propan-1-ol(3). Estimations with COSMO-RS and UNIFAC differed from experimental values in all cases, especially in the systems containing propan-1-ol, since both models predict a nonreal immiscibility at 298.15 K in the binary water+propan-1-ol. Therefore, the simulation of the extractive process using UNIFAC was not adequate.

中文翻译：

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合适的实验建模二项式设计在酯-烷醇的三元水溶液中用水提取烷醇

这项工作对由水、酯和链烷醇组成的部分混溶体系中的相平衡进行了研究。实验液-液平衡 (LLE) 由三元水+H _{2 u –1} C _{u –1} CO ₂ C _v H _{2 v +1} +C _w H _{2 w +1} (OH) ( u = 3,4 ; v = 2,3; w = 1–4) 在 298.15 K 和四个相应的水 + 酯二元组，在温度区间T= [283–328] K。结果揭示了三元 LLE 的复杂行为。该酯几乎不溶于水相，即使存在链烷醇 ( x _max,ester ^II ≈ 0.15)。然而，当组合物接近褶点（x _max,water ^I ≈ 0.75）时，有机相含有大量的水。使用多参数模型进行数据建模，获得可接受的相关性，其中s _x的组成具有最大偏差= 0.031 对于系统水(1)+丁酸丙酯(2)+丙-1-醇(3)。COSMO-RS 和 UNIFAC 的估计在所有情况下都与实验值不同，尤其是在含有 1-丙醇的系统中，因为这两个模型都预测在 298.15 K 的二元水 + 1-丙醇中存在非真实不混溶性。因此，使用 UNIFAC 模拟提取过程是不够的。