Solubility and ternary phase diagram of azithromycin dihydrate in water-organic solvent

doi:10.11949/j.issn.0438-1157.20180910

Abstract

Abstract:

The solubility of azithromycinin water+isopropanol and propanone+water solvent mixtures were measured at temperatures from 293.15 K to 323.15 K by an analytical method. The water activity of transformation at 293.15, 298.15, 303.15 and 308.15 K were measured, and the phase diagram of alcohol- azithromycin -water at that temperature was obtained through solubility property. The solubility data were correlated by the modified Apelblat equation, λh equation and van’t Hoff equation. The results showed that the solubility of azithromycin dihydrate obviously increased with the increase of temperature and the volume fraction of isopropanol and propanone, and the water activity of transformation increased and the coexist area decreased with the increase of temperature. The modified Apelblat equation was the best choice in the correlation of the solubility data.

Key words: azithromycin dihydrate, solubility, water activity of transformation, Apelblat equation, ternary phase diagram

摘要：

采用静态法测定了293.15～323.15 K范围内，阿奇霉素二水合物在丙酮-水和异丙醇-水混合溶剂中的溶解度，并研究阿奇霉素在293.15、298.15、303.15及308.15 K温度下丙酮-水混合溶剂中转晶水活度，根据溶解度特性绘制丙酮-阿奇霉素-水三元相图，溶解度数据用Apelblat方程、λh方程和van’t Hoff方程进行关联。结果表明，阿奇霉素溶解度随着有机溶剂体积分数和温度的升高而增加，转晶水活度随温度的升高增大，阿奇霉素一水二水共存区域随温度的升高减小，Apelblat方程拟合效果更好，R²≥0.988。

关键词: 阿奇霉素二水合物, 溶解度, 转晶水活度, Apelblat 方程, 三元相图

CLC Number:

TQ 026.5

Xiaoxue CAO, Shaochang JI, Wenjie KUANG, Anping LIAO, Ping LAN, Jinyan ZHANG. Solubility and ternary phase diagram of azithromycin dihydrate in water-organic solvent[J]. CIESC Journal, 2019, 70(3): 817-829.

曹小雪, 吉绍长, 匡雯婕, 廖安平, 蓝平, 张金彦. 阿奇霉素二水合物在水-有机溶剂中溶解度及三元相图测定[J]. 化工学报, 2019, 70(3): 817-829.

Figures/Tables 12

References 36

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T/K	x^exp①	x^cal^,^Apel②	x^cal^,λh^③	x^cal^,^{van’t Hoff④}	x^exp?x^cal^,^Apel	x^exp?x^cal^{, λh}	x^exp?x^cal^,^{van’t Hoff}
pure propanone
323.15	6.30×10^?2±4.97×10^?4	6.37×10^?2	5.80×10^?2	5.85×10^?2	?6.22×10^?4	5.04×10^?3	4.53×10^?3
318.15	5.60×10^?2±6.57×10^?4	5.45×10^?2	5.33×10^?2	5.42×10^?2	1.52×10^?3	2.73×10^?3	1.74×10^?3
313.15	4.74×10^?2±8.95×10^?5	4.79×10^?2	4.91×10^?2	5.02×10^?2	?4.69×10^?4	?1.75×10^?3	?2.77×10^?3
308.15	4.25×10^?2±4.30×10^?5	4.33×10^?2	4.55×10^?2	4.63×10^?2	?8.12×10^?4	?3.03×10^?3	?3.80×10^?3
303.15	4.05×10^?2±6.57×10^?5	4.04×10^?2	4.23×10^?2	4.26×10^?2	6.97×10^?5	?1.85×10^?3	?2.13×10^?3
298.15	3.93×10^?2±1.08×10^?4	3.89×10^?2	3.95×10^?2	3.91×10^?2	3.64×10^?4	?1.50×10^?4	2.19×10^?4
293.15	3.88×10^?2±8.60×10^?5	3.89×10^?2	3.69×10^?2	3.58×10^?2	?5.80×10^?5	1.94×10^?3	3.06×10^?3
V_propanone∶V_water =9∶1
323.15	2.45×10^?2±8.95×10^?5	2.48×10^?2	2.46×10^?2	2.46×10^?2	?3.19×10^?4	?1.86×10^?4	?1.73×10^?4
318.15	2.17×10^?2±5.67×10^?5	2.12×10^?2	2.09×10^?2	2.11×10^?2	4.99×10^?4	7.70×10^?4	5.67×10^?4
313.15	1.82×10^?2±4.30×10^?5	1.80×10^?2	1.77×10^?2	1.80×10^?2	2.27×10^?4	4.91×10^?4	2.42×10^?5
308.15	1.51×10^?2±1.08×10^?4	1.52×10^?2	1.50×10^?2	1.52×10^?2	?1.58×10^?4	1.28×10^?5	?1.76×10^?4
303.15	1.23×10^?2±1.38×10^?4	1.28×10^?2	1.28×10^?2	1.28×10^?2	?5.29×10^?4	?4.82×10^?4	?5.67×10^?4
298.15	1.06×10^?2±8.95×10^?5	1.07×10^?2	1.08×10^?2	1.08×10^?2	?1.01×10^?4	?1.89×10^?4	?1.48×10^?4
293.15	9.32×10^?3±8.60×10^?6	8.93×10^?3	9.14×10^?3	8.98×10^?3	3.92×10^?4	1.84×10^?4	3.44×10^?4
V_propanone∶V_water =8∶2
323.15	9.13×10^?3±1.38×10^?5	9.23×10^?3	9.06×10^?3	9.08×10^?3	?9.87×10^?5	7.00×10^?5	5.27×10^?5
318.15	8.09×10^?3±3.82×10^?5	7.92×10^?3	7.81×10^?3	7.91×10^?3	1.72×10^?4	2.82×10^?4	1.81×10^?4
313.15	6.95×10^?3±2.45×10^?5	6.80×10^?3	6.75×10^?3	6.86×10^?3	1.54×10^?4	2.05×10^?4	9.22×10^?5
308.15	5.76×10^?3±1.31×10^?5	5.84×10^?3	5.84×10^?3	5.92×10^?3	?7.66×10^?5	?7.52×10^?5	?1.58×10^?4
303.15	4.85×10^?3±1.97×10^?5	5.02×10^?3	5.05×10^?3	5.09×10^?3	?1.73×10^?4	?2.02×10^?4	?2.37×10^?4
298.15	4.28×10^?3±2.21×10^?5	4.33×10^?3	4.37×10^?3	4.35×10^?3	?4.95×10^?5	?9.42×10^?5	?7.25×10^?5
293.15	3.89×10^?3±1.94×10^?5	3.73×10^?3	3.79×10^?3	3.70×10^?3	1.56×10^?4	1.04×10^?4	1.88×10^?4
V_propanone∶V_water =7∶3
323.15	3.89×10^?3±1.97×10^?5	3.90×10^?3	3.38×10^?3	3.56×10^?3	?1.77×10^?5	5.10×10^?4	3.27×10^?4
318.15	3.08×10^?3±2.21×10^?5	3.04×10^?3	2.87×10^?3	3.02×10^?3	4.64×10^?5	2.06×10^?4	6.09×10^?5
313.15	2.40×10^?3±1.38×10^?5	2.42×10^?3	2.45×10^?3	2.55×10^?3	?2.32×10^?5	?4.80×10^?5	?1.50×10^?4
308.15	1.98×10^?3±1.08×10^?5	1.99×10^?3	2.09×10^?3	2.14×10^?3	?1.40×10^?5	?1.07×10^?4	?1.64×10^?4
303.15	1.70×10^?3±1.94×10^?5	1.69×10^?3	1.78×10^?3	1.79×10^?3	1.59×10^?5	?7.92×10^?5	?8.46×10^?5
298.15	1.45×10^?3±1.14×10^?5	1.48×10^?3	1.52×10^?3	1.48×10^?3	?2.68×10^?5	?6.58×10^?5	?3.34×10^?5
293.15	1.36×10^?3±6.57×10^?6	1.34×10^?3	1.29×10^?3	1.22×10^?3	1.80×10^?5	7.03×10^?5	1.34×10^?4
V_propanone∶V_water =6∶4
323.15	1.01×10^?3±1.31×10^?5	1.01×10^?3	9.28×10^?4	9.40×10^?4	?4.58×10^?6	8.24×10^?5	6.54×10^?5
318.15	8.54×10^?4±1.14×10^?6	8.36×10^?4	8.15×10^?4	8.33×10^?4	1.80×10^?5	3.89×10^?5	2.09×10^?5
313.15	6.86×10^?4±1.51×10^?6	7.07×10^?4	7.19×10^?4	7.36×10^?4	?2.09×10^?5	?3.29×10^?5	?4.98×10^?5
308.15	6.15×10^?4±1.55×10^?6	6.11×10^?4	6.36×10^?4	6.47×10^?4	3.92×10^?6	?2.04×10^?5	?3.18×10^?5
303.15	5.42×10^?4±1.31×10^?6	5.42×10^?4	5.63×10^?4	5.67×10^?4	?4.83×10^?8	?2.16×10^?5	?2.51×10^?6
298.15	5.01×10^?4±2.82×10^?6	4.93×10^?4	5.00×10^?4	4.94×10^?4	8.53×10^?6	1.21×10^?6	6.85×10^?6
293.15	4.56×10^?4±1.29×10^?6	4.60×10^?4	4.44×10^?4	4.29×10^?4	?4.96×10^?6	1.15×10^?5	2.65×10^?5
V_propanone∶V_water =5∶5
323.15	3.72×10^?4±2.03×10^?6	3.72×10^?4	3.15×10^?4	3.31×10^?4	?1.68×10^?7	5.69×10^?5	4.10×10^?5
318.15	2.89×10^?4±1.63×10^?6	2.90×10^?4	2.75×10^?4	2.88×10^?4	?6.44×10^?7	1.47×10^?5	8.97×10^?7
313.15	2.37×10^?4±1.63×10^?6	2.35×10^?4	2.41×10^?4	2.51×10^?4	2.55×10^?6	?3.27×10^?6	?1.34×10^?5
308.15	1.97×10^?4±1.55×10^?6	1.97×10^?4	2.11×10^?4	2.17×10^?4	?9.36×10^?7	?1.45×10^?5	?2.026×10^?5
303.15	1.72×10^?4±8.60×10^?7	1.73×10^?4	1.86×10^?4	1.87×10^?4	?1.58×10^?6	?1.39×10^?5	?1.49×10^?5
298.15	1.59×10^?4±1.74×10^?6	1.59×10^?4	1.63×10^?4	1.60×10^?4	1.38×10^?7	?4.27×10^?6	?6.94×10^?7
293.15	1.53×10^?4±2.48×10^?7	1.53×10^?4	1.44×10^?4	1.36×10^?4	5.78×10^?7	9.66×10^?6	1.74×10^?5
V_propanone∶V_water =4∶6
323.15	1.00×10^?4±1.97×10^?6	9.97×10^?5	8.67×10^?5	8.90×10^?5	5.28×10^?7	1.35×10^?5	1.12×10^?5
318.15	8.01×10^?5±1.38×10^?7	8.04×10^?5	7.75×10^?5	8.00×10^?5	?3.38×10^?7	2.62×10^?6	8.44×10^?8
313.15	6.56×10^?5±1.79×10^?7	6.73×10^?5	6.95×10^?5	7.16×10^?5	?1.70×10^?6	?3.93×10^?6	?6.09×10^?6
308.15	5.97×10^?5±1.55×10^?7	5.84×10^?5	6.26×10^?5	6.39×10^?5	1.24×10^?6	?2.87×10^?6	?4.25×10^?6
303.15	5.24×10^?5±1.51×10^?7	5.29×10^?5	5.65×10^?5	5.68×10^?5	?4.59×10^?7	?4.04×10^?6	?4.39×10^?6
298.15	5.22×10^?5±1.14×10^?7	5.00×10^?5	5.11×10^?5	5.03×10^?5	2.19×10^?6	1.09×10^?6	1.88×10^?6
293.15	4.82×10^?5±9.93×10^?8	4.95×10^?5	4.63×10^?5	4.44×10^?5	?1.39×10^?6	1.82×10^?6	3.79×10^?6
V_propanone∶V_water =3∶7
323.15	2.31×10^?5±1.08×10^?6	2.29×10^?5	2.16×10^?5	2.14×10^?5	1.79×10^?7	1.47×10^?6	1.64×10^?6
318.15	2.04×10^?5±1.31×10^?7	2.06×10^?5	2.04×10^?5	2.05×10^?5	?1.97×10^?7	?3.23×10^?9	?1.29×10^?7
313.15	1.87×10^?5±1.31×10^?7	1.89×10^?5	1.94×10^?5	1.96×10^?5	?2.46×10^?7	?6.96×10^?7	?9.51×10^?7
308.15	1.79×10^?5±1.55×10^?7	1.78×10^?5	1.85×10^?5	1.88×10^?5	1.04×10^?7	?5.96×10^?7	?8.48×10^?7
303.15	1.74×10^?5±8.95×10^?8	1.72×10^?5	1.78×10^?5	1.79×10^?5	1.92×10^?7	?3.96×10^?7	?5.39×10^?7
298.15	1.71×10^?5±6.57×10^?8	1.70×10^?5	1.71×10^?5	1.70×10^?5	1.40×10^?7	2.78×10^?8	7.87×10^?8
293.15	1.71×10^?5±8.60×10^?8	1.73×10^?5	1.65×10^?5	1.62×10^?5	?1.66×10^?7	5.91×10^?7	9.05×10^?7
V_isopropanol∶V_water =9∶1
323.15	3.85×10^?2±8.95×10^?5	3.85×10^?2	3.65×10^?2	3.68×10^?2	?8.20×10^?6	2.03×10^?3	1.73×10^?3
318.15	3.20×10^?2±1.08×10^?4	3.19×10^?2	3.13×10^?2	3.18×10^?2	7.44×10^?5	6.31×10^?4	1.32×10^?4
313.15	2.66×10^?2±1.31×10^?4	2.67×10^?2	2.69×10^?2	2.74×10^?2	?7.93×10^?5	?3.08×10^?4	?7.91×10^?4
308.15	2.27×10^?2±1.08×10^?4	2.27×10^?2	2.32×10^?2	2.35×10^?2	2.15×10^?5	?5.03×10^?4	?8.33×10^?4
303.15	1.92×10^?2±7.45×10^?5	1.95×10^?2	2.00×10^?2	2.01×10^?2	?3.18×10^?4	?7.88×10^?4	?8.96×10^?4
298.15	1.76×10^?2±6.57×10^?5	1.70×10^?2	1.70×10^?2	1.72×10^?2	5.85×10^?4	4.28×10^?4	5.55×10^?4
293.15	1.41×10^?2±1.14×10^?4	1.43×10^?2	1.44×10^?2	1.47×10^?2	?2.69×10^?4	6.11×10^?5	4.20×10^?4
V_isopropanol∶V_water =8∶2
323.15	2.22×10^?2±1.38×10^?4	2.22×10^?2	1.86×10^?2	1.95×10^?2	?3.92×10^?4	3.62×10^?3	2.70×10^?3
318.15	1.76×10^?2±1.51×10^?3	1.73×10^?2	1.64×10^?2	1.72×10^?2	2.57×10^?4	1.17×10^?3	3.65×10^?4
313.15	1.36×10^?2±1.08×10^?4	1.41×10^?2	1.46×10^?2	1.52×10^?2	?4.81×10^?4	?9.50×10^?4	?1.55×10^?3
308.15	1.23×10^?2±1.97×10^?3	1.20×10^?2	1.29×10^?2	1.33×10^?2	3.13×10^?4	?6.59×10^?4	?1.00×10^?3
303.15	1.05×10^?2±4.30×10^?5	1.07×10^?2	1.15×10^?2	1.16×10^?2	?1.73×10^?4	?1.04×10^?3	?1.10×10^?3
298.15	1.03×10^?2±8.95×10^?5	1.00×10^?2	1.03×10^?2	1.01×10^?2	2.49×10^?4	?3.99×10^?5	1.84×10^?4
293.15	9.79×10^?3±1.51×10^?5	9.91×10^?3	9.20×10^?3	8.71×10^?3	?1.22×10^?4	5.87×10^?4	1.08×10^?3
V_isopropanol∶V_water =7∶3
323.15	1.10×10^?2±1.08×10^?4	1.10×10^?2	1.04×10^?2	1.04×10^?2	?1.68×10^?5	6.30×10^?4	5.73×10^?4
318.15	9.41×10^?3±1.38×10^?5	9.27×10^?3	9.11×10^?2	9.25×10^?2	1.38×10^?4	3.05×10^?4	1.58×10^?4
313.15	7.68×10^?3±1.55×10^?5	7.94×10^?3	8.04×10^?3	8.20×10^?3	?2.58×10^?4	?3.57×10^?4	?5.12×10^?4
308.15	7.01×10^?3±1.51×10^?5	6.92×10^?3	7.11×10^?3	7.23×10^?3	9.45×10^?5	?1.04×10^?4	?2.19×10^?5
303.15	6.21×10^?3±1.74×10^?5	6.13×10^?3	6.31×10^?3	6.36×10^?3	7.60×10^?5	?9.85×10^?5	?1.44×10^?4
298.15	5.55×10^?3±1.94×10^?5	5.55×10^?3	5.60×10^?3	5.56×10^?3	8.56×10^?6	?5.23×10^?5	?6.62×10^?6
293.15	5.08×10^?3±2.16×10^?5	5.12×10^?3	4.98×10^?3	4.84×10^?3	?4.03×10^?5	1.01×10^?4	2.33×10^?4
V_isopropanol∶V_water =6∶4
323.15	5.67×10^?3±1.08×10^?5	5.62×10^?3	4.90×10^?3	5.04×10^?3	5.11×10^?5	7.70×10^?4	6.25×10^?4
318.15	4.43×10^?3±1.31×10^?5	4.48×10^?3	4.31×10^?3	4.46×10^?3	?4.80×10^?5	1.18×10^?4	?2.79×10^?5
313.15	3.53×10^?3±1.51×10^?5	3.70×10^?3	3.81×10^?3	3.93×10^?3	?1.64×10^?4	?2.79×10^?4	?3.96×10^?4
308.15	3.30×10^?3±1.79×10^?5	3.16×10^?3	3.37×10^?3	3.45×10^?3	1.36×10^?4	?7.41×10^?5	?1.49×10^?4
303.15	2.91×10^?3±1.51×10^?5	2.81×10^?3	2.99×10^?3	3.01×10^?3	9.60×10^?5	?8.49×10^?5	?1.04×10^?4
298.15	2.58×10^?3±1.55×10^?5	2.60×10^?3	2.66×10^?3	2.62×10^?3	?2.30×10^?5	?8.23×10^?5	?3.73×10^?5
293.15	2.48×10^?3±1.31×10^?5	2.52×10^?3	2.37×10^?3	2.27×10^?3	?4.28×10^?5	1.11×10^?4	2.12×10^?4
V_isopropanol∶V_water =5∶5
323.15	2.13×10^?3±1.74×10^?5	2.13×10^?3	1.98×10^?3	2.00×10^?3	?4.81×10^?6	1.49×10^?4	1.27×10^?4
318.15	1.80×10^?3±1.51×10^?5	1.77×10^?3	1.73×10^?3	1.76×10^?3	2.93×10^?5	7.04×10^?5	3.44×10^?5
313.15	1.45×10^?3±1.08×10^?5	1.49×10^?3	1.52×10^?3	1.55×10^?3	?4.12×10^?5	?6.50×10^?5	?9.56×10^?5
308.15	1.27×10^?3±1.74×10^?5	1.29×10^?3	1.33×10^?3	1.35×10^?3	?1.37×10^?5	?6.03×10^?5	?8.07×10^?5
303.15	1.18×10^?3±6.57×10^?6	1.13×10^?3	1.17×10^?3	1.18×10^?3	4.61×10^?5	9.94×10^?6	?3.04×10^?7
298.15	1.01×10^?3±8.95×10^?6	1.02×10^?3	1.03×10^?3	1.02×10^?3	?7.33×10^?6	?2.02×10^?5	?1.00×10^?5
293.15	9.28×10^?4±1.08×10^?6	9.40×10^?4	9.08×10^?4	8.79×10^?4	?8.76×10^?6	2.04×10^?5	4.92×10^?5
V_isopropanol∶V_water =4∶6
323.15	6.83×10^?4±1.51×10^?6	6.78×10^?4	6.50×10^?3	6.45×10^?3	5.46×10^?6	3.36×10^?5	3.84×10^?5
318.15	5.57×10^?4±6.57×10^?7	5.61×10^?4	5.58×10^?3	5.61×10^?3	?4.22×10^?6	?8.89×10^?7	?3.86×10^?6
313.15	4.59×10^?4±1.14×10^?6	4.71×10^?4	4.80×10^?4	4.85×10^?4	?1.20×10^?5	?2.10×10^?5	?2.64×10^?5
308.15	3.99×10^?4±1.31×10^?6	4.01×10^?4	4.14×10^?4	4.18×10^?4	?1.75×10^?6	?1.42×10^?5	?1.87×10^?5
303.15	3.63×10^?4±6.57×10^?7	3.47×10^?4	3.57×10^?4	3.58×10^?4	1.56×10^?5	6.19×10^?6	4.36×10^?6
298.15	3.17×10^?4±1.08×10^?6	3.06×10^?4	3.08×10^?4	3.06×10^?4	1.09×10^?5	9.03×10^?6	1.08×10^?5
293.15	2.60×10^?4±1.55×10^?6	2.74×10^?4	2.65×10^?4	2.59×10^?4	?1.38×10^?5	?4.65×10^?6	1.05×10^?6
V_isopropanol∶V_water =3∶7
323.15	1.20×10^?4±1.74×10^?7	1.20×10^?4	1.07×10^?4	1.10×10^?4	?1.28×10^?7	1.34×10^?5	9.59×10^?6
318.15	9.54×10^?5±1.51×10^?7	9.53×10^?5	9.14×10^?5	9.49×10^?5	1.19×10^?7	4.02×10^?6	4.95×10^?7
313.15	7.80×10^?5±6.57×10^?7	7.75×10^?5	7.85×10^?5	8.12×10^?5	5.54×10^?7	?5.23×10^?7	?3.19×10^?6
308.15	6.42×10^?5±1.74×10^?7	6.47×10^?5	6.76×10^?5	6.91×10^?5	?5.14×10^?7	?3.46×10^?6	?4.99×10^?6
303.15	5.47×10^?5±8.95×10^?8	5.55×10^?5	5.82×10^?5	5.86×10^?5	?7.66×10^?7	?3.49×10^?6	?3.80×10^?6
298.15	5.01×10^?5±1.31×10^?7	4.91×10^?5	5.02×10^?5	4.93×10^?5	1.00×10^?6	?4.43×10^?8	8.08×10^?7
293.15	4.46×10^?5±1.38×10^?7	4.49×10^?5	4.32×10^?5	4.13×10^?5	?2.72×10^?7	1.43×10^?6	3.32×10^?6

T/K	x^exp①	x^cal^,^Apel②	x^cal^,λh^③	x^cal^,^{van’t Hoff④}	x^exp?x^cal^,^Apel	x^exp?x^cal^{, λh}	x^exp?x^cal^,^{van’t Hoff}
pure propanone
323.15	6.30×10^?2±4.97×10^?4	6.37×10^?2	5.80×10^?2	5.85×10^?2	?6.22×10^?4	5.04×10^?3	4.53×10^?3
318.15	5.60×10^?2±6.57×10^?4	5.45×10^?2	5.33×10^?2	5.42×10^?2	1.52×10^?3	2.73×10^?3	1.74×10^?3
313.15	4.74×10^?2±8.95×10^?5	4.79×10^?2	4.91×10^?2	5.02×10^?2	?4.69×10^?4	?1.75×10^?3	?2.77×10^?3
308.15	4.25×10^?2±4.30×10^?5	4.33×10^?2	4.55×10^?2	4.63×10^?2	?8.12×10^?4	?3.03×10^?3	?3.80×10^?3
303.15	4.05×10^?2±6.57×10^?5	4.04×10^?2	4.23×10^?2	4.26×10^?2	6.97×10^?5	?1.85×10^?3	?2.13×10^?3
298.15	3.93×10^?2±1.08×10^?4	3.89×10^?2	3.95×10^?2	3.91×10^?2	3.64×10^?4	?1.50×10^?4	2.19×10^?4
293.15	3.88×10^?2±8.60×10^?5	3.89×10^?2	3.69×10^?2	3.58×10^?2	?5.80×10^?5	1.94×10^?3	3.06×10^?3
V_propanone∶V_water =9∶1
323.15	2.45×10^?2±8.95×10^?5	2.48×10^?2	2.46×10^?2	2.46×10^?2	?3.19×10^?4	?1.86×10^?4	?1.73×10^?4
318.15	2.17×10^?2±5.67×10^?5	2.12×10^?2	2.09×10^?2	2.11×10^?2	4.99×10^?4	7.70×10^?4	5.67×10^?4
313.15	1.82×10^?2±4.30×10^?5	1.80×10^?2	1.77×10^?2	1.80×10^?2	2.27×10^?4	4.91×10^?4	2.42×10^?5
308.15	1.51×10^?2±1.08×10^?4	1.52×10^?2	1.50×10^?2	1.52×10^?2	?1.58×10^?4	1.28×10^?5	?1.76×10^?4
303.15	1.23×10^?2±1.38×10^?4	1.28×10^?2	1.28×10^?2	1.28×10^?2	?5.29×10^?4	?4.82×10^?4	?5.67×10^?4
298.15	1.06×10^?2±8.95×10^?5	1.07×10^?2	1.08×10^?2	1.08×10^?2	?1.01×10^?4	?1.89×10^?4	?1.48×10^?4
293.15	9.32×10^?3±8.60×10^?6	8.93×10^?3	9.14×10^?3	8.98×10^?3	3.92×10^?4	1.84×10^?4	3.44×10^?4
V_propanone∶V_water =8∶2
323.15	9.13×10^?3±1.38×10^?5	9.23×10^?3	9.06×10^?3	9.08×10^?3	?9.87×10^?5	7.00×10^?5	5.27×10^?5
318.15	8.09×10^?3±3.82×10^?5	7.92×10^?3	7.81×10^?3	7.91×10^?3	1.72×10^?4	2.82×10^?4	1.81×10^?4
313.15	6.95×10^?3±2.45×10^?5	6.80×10^?3	6.75×10^?3	6.86×10^?3	1.54×10^?4	2.05×10^?4	9.22×10^?5
308.15	5.76×10^?3±1.31×10^?5	5.84×10^?3	5.84×10^?3	5.92×10^?3	?7.66×10^?5	?7.52×10^?5	?1.58×10^?4
303.15	4.85×10^?3±1.97×10^?5	5.02×10^?3	5.05×10^?3	5.09×10^?3	?1.73×10^?4	?2.02×10^?4	?2.37×10^?4
298.15	4.28×10^?3±2.21×10^?5	4.33×10^?3	4.37×10^?3	4.35×10^?3	?4.95×10^?5	?9.42×10^?5	?7.25×10^?5
293.15	3.89×10^?3±1.94×10^?5	3.73×10^?3	3.79×10^?3	3.70×10^?3	1.56×10^?4	1.04×10^?4	1.88×10^?4
V_propanone∶V_water =7∶3
323.15	3.89×10^?3±1.97×10^?5	3.90×10^?3	3.38×10^?3	3.56×10^?3	?1.77×10^?5	5.10×10^?4	3.27×10^?4
318.15	3.08×10^?3±2.21×10^?5	3.04×10^?3	2.87×10^?3	3.02×10^?3	4.64×10^?5	2.06×10^?4	6.09×10^?5
313.15	2.40×10^?3±1.38×10^?5	2.42×10^?3	2.45×10^?3	2.55×10^?3	?2.32×10^?5	?4.80×10^?5	?1.50×10^?4
308.15	1.98×10^?3±1.08×10^?5	1.99×10^?3	2.09×10^?3	2.14×10^?3	?1.40×10^?5	?1.07×10^?4	?1.64×10^?4
303.15	1.70×10^?3±1.94×10^?5	1.69×10^?3	1.78×10^?3	1.79×10^?3	1.59×10^?5	?7.92×10^?5	?8.46×10^?5
298.15	1.45×10^?3±1.14×10^?5	1.48×10^?3	1.52×10^?3	1.48×10^?3	?2.68×10^?5	?6.58×10^?5	?3.34×10^?5
293.15	1.36×10^?3±6.57×10^?6	1.34×10^?3	1.29×10^?3	1.22×10^?3	1.80×10^?5	7.03×10^?5	1.34×10^?4
V_propanone∶V_water =6∶4
323.15	1.01×10^?3±1.31×10^?5	1.01×10^?3	9.28×10^?4	9.40×10^?4	?4.58×10^?6	8.24×10^?5	6.54×10^?5
318.15	8.54×10^?4±1.14×10^?6	8.36×10^?4	8.15×10^?4	8.33×10^?4	1.80×10^?5	3.89×10^?5	2.09×10^?5
313.15	6.86×10^?4±1.51×10^?6	7.07×10^?4	7.19×10^?4	7.36×10^?4	?2.09×10^?5	?3.29×10^?5	?4.98×10^?5
308.15	6.15×10^?4±1.55×10^?6	6.11×10^?4	6.36×10^?4	6.47×10^?4	3.92×10^?6	?2.04×10^?5	?3.18×10^?5
303.15	5.42×10^?4±1.31×10^?6	5.42×10^?4	5.63×10^?4	5.67×10^?4	?4.83×10^?8	?2.16×10^?5	?2.51×10^?6
298.15	5.01×10^?4±2.82×10^?6	4.93×10^?4	5.00×10^?4	4.94×10^?4	8.53×10^?6	1.21×10^?6	6.85×10^?6
293.15	4.56×10^?4±1.29×10^?6	4.60×10^?4	4.44×10^?4	4.29×10^?4	?4.96×10^?6	1.15×10^?5	2.65×10^?5
V_propanone∶V_water =5∶5
323.15	3.72×10^?4±2.03×10^?6	3.72×10^?4	3.15×10^?4	3.31×10^?4	?1.68×10^?7	5.69×10^?5	4.10×10^?5
318.15	2.89×10^?4±1.63×10^?6	2.90×10^?4	2.75×10^?4	2.88×10^?4	?6.44×10^?7	1.47×10^?5	8.97×10^?7
313.15	2.37×10^?4±1.63×10^?6	2.35×10^?4	2.41×10^?4	2.51×10^?4	2.55×10^?6	?3.27×10^?6	?1.34×10^?5
308.15	1.97×10^?4±1.55×10^?6	1.97×10^?4	2.11×10^?4	2.17×10^?4	?9.36×10^?7	?1.45×10^?5	?2.026×10^?5
303.15	1.72×10^?4±8.60×10^?7	1.73×10^?4	1.86×10^?4	1.87×10^?4	?1.58×10^?6	?1.39×10^?5	?1.49×10^?5
298.15	1.59×10^?4±1.74×10^?6	1.59×10^?4	1.63×10^?4	1.60×10^?4	1.38×10^?7	?4.27×10^?6	?6.94×10^?7
293.15	1.53×10^?4±2.48×10^?7	1.53×10^?4	1.44×10^?4	1.36×10^?4	5.78×10^?7	9.66×10^?6	1.74×10^?5
V_propanone∶V_water =4∶6
323.15	1.00×10^?4±1.97×10^?6	9.97×10^?5	8.67×10^?5	8.90×10^?5	5.28×10^?7	1.35×10^?5	1.12×10^?5
318.15	8.01×10^?5±1.38×10^?7	8.04×10^?5	7.75×10^?5	8.00×10^?5	?3.38×10^?7	2.62×10^?6	8.44×10^?8
313.15	6.56×10^?5±1.79×10^?7	6.73×10^?5	6.95×10^?5	7.16×10^?5	?1.70×10^?6	?3.93×10^?6	?6.09×10^?6
308.15	5.97×10^?5±1.55×10^?7	5.84×10^?5	6.26×10^?5	6.39×10^?5	1.24×10^?6	?2.87×10^?6	?4.25×10^?6
303.15	5.24×10^?5±1.51×10^?7	5.29×10^?5	5.65×10^?5	5.68×10^?5	?4.59×10^?7	?4.04×10^?6	?4.39×10^?6
298.15	5.22×10^?5±1.14×10^?7	5.00×10^?5	5.11×10^?5	5.03×10^?5	2.19×10^?6	1.09×10^?6	1.88×10^?6
293.15	4.82×10^?5±9.93×10^?8	4.95×10^?5	4.63×10^?5	4.44×10^?5	?1.39×10^?6	1.82×10^?6	3.79×10^?6
V_propanone∶V_water =3∶7
323.15	2.31×10^?5±1.08×10^?6	2.29×10^?5	2.16×10^?5	2.14×10^?5	1.79×10^?7	1.47×10^?6	1.64×10^?6
318.15	2.04×10^?5±1.31×10^?7	2.06×10^?5	2.04×10^?5	2.05×10^?5	?1.97×10^?7	?3.23×10^?9	?1.29×10^?7
313.15	1.87×10^?5±1.31×10^?7	1.89×10^?5	1.94×10^?5	1.96×10^?5	?2.46×10^?7	?6.96×10^?7	?9.51×10^?7
308.15	1.79×10^?5±1.55×10^?7	1.78×10^?5	1.85×10^?5	1.88×10^?5	1.04×10^?7	?5.96×10^?7	?8.48×10^?7
303.15	1.74×10^?5±8.95×10^?8	1.72×10^?5	1.78×10^?5	1.79×10^?5	1.92×10^?7	?3.96×10^?7	?5.39×10^?7
298.15	1.71×10^?5±6.57×10^?8	1.70×10^?5	1.71×10^?5	1.70×10^?5	1.40×10^?7	2.78×10^?8	7.87×10^?8
293.15	1.71×10^?5±8.60×10^?8	1.73×10^?5	1.65×10^?5	1.62×10^?5	?1.66×10^?7	5.91×10^?7	9.05×10^?7
V_isopropanol∶V_water =9∶1
323.15	3.85×10^?2±8.95×10^?5	3.85×10^?2	3.65×10^?2	3.68×10^?2	?8.20×10^?6	2.03×10^?3	1.73×10^?3
318.15	3.20×10^?2±1.08×10^?4	3.19×10^?2	3.13×10^?2	3.18×10^?2	7.44×10^?5	6.31×10^?4	1.32×10^?4
313.15	2.66×10^?2±1.31×10^?4	2.67×10^?2	2.69×10^?2	2.74×10^?2	?7.93×10^?5	?3.08×10^?4	?7.91×10^?4
308.15	2.27×10^?2±1.08×10^?4	2.27×10^?2	2.32×10^?2	2.35×10^?2	2.15×10^?5	?5.03×10^?4	?8.33×10^?4
303.15	1.92×10^?2±7.45×10^?5	1.95×10^?2	2.00×10^?2	2.01×10^?2	?3.18×10^?4	?7.88×10^?4	?8.96×10^?4
298.15	1.76×10^?2±6.57×10^?5	1.70×10^?2	1.70×10^?2	1.72×10^?2	5.85×10^?4	4.28×10^?4	5.55×10^?4
293.15	1.41×10^?2±1.14×10^?4	1.43×10^?2	1.44×10^?2	1.47×10^?2	?2.69×10^?4	6.11×10^?5	4.20×10^?4
V_isopropanol∶V_water =8∶2
323.15	2.22×10^?2±1.38×10^?4	2.22×10^?2	1.86×10^?2	1.95×10^?2	?3.92×10^?4	3.62×10^?3	2.70×10^?3
318.15	1.76×10^?2±1.51×10^?3	1.73×10^?2	1.64×10^?2	1.72×10^?2	2.57×10^?4	1.17×10^?3	3.65×10^?4
313.15	1.36×10^?2±1.08×10^?4	1.41×10^?2	1.46×10^?2	1.52×10^?2	?4.81×10^?4	?9.50×10^?4	?1.55×10^?3
308.15	1.23×10^?2±1.97×10^?3	1.20×10^?2	1.29×10^?2	1.33×10^?2	3.13×10^?4	?6.59×10^?4	?1.00×10^?3
303.15	1.05×10^?2±4.30×10^?5	1.07×10^?2	1.15×10^?2	1.16×10^?2	?1.73×10^?4	?1.04×10^?3	?1.10×10^?3
298.15	1.03×10^?2±8.95×10^?5	1.00×10^?2	1.03×10^?2	1.01×10^?2	2.49×10^?4	?3.99×10^?5	1.84×10^?4
293.15	9.79×10^?3±1.51×10^?5	9.91×10^?3	9.20×10^?3	8.71×10^?3	?1.22×10^?4	5.87×10^?4	1.08×10^?3
V_isopropanol∶V_water =7∶3
323.15	1.10×10^?2±1.08×10^?4	1.10×10^?2	1.04×10^?2	1.04×10^?2	?1.68×10^?5	6.30×10^?4	5.73×10^?4
318.15	9.41×10^?3±1.38×10^?5	9.27×10^?3	9.11×10^?2	9.25×10^?2	1.38×10^?4	3.05×10^?4	1.58×10^?4
313.15	7.68×10^?3±1.55×10^?5	7.94×10^?3	8.04×10^?3	8.20×10^?3	?2.58×10^?4	?3.57×10^?4	?5.12×10^?4
308.15	7.01×10^?3±1.51×10^?5	6.92×10^?3	7.11×10^?3	7.23×10^?3	9.45×10^?5	?1.04×10^?4	?2.19×10^?5
303.15	6.21×10^?3±1.74×10^?5	6.13×10^?3	6.31×10^?3	6.36×10^?3	7.60×10^?5	?9.85×10^?5	?1.44×10^?4
298.15	5.55×10^?3±1.94×10^?5	5.55×10^?3	5.60×10^?3	5.56×10^?3	8.56×10^?6	?5.23×10^?5	?6.62×10^?6
293.15	5.08×10^?3±2.16×10^?5	5.12×10^?3	4.98×10^?3	4.84×10^?3	?4.03×10^?5	1.01×10^?4	2.33×10^?4
V_isopropanol∶V_water =6∶4
323.15	5.67×10^?3±1.08×10^?5	5.62×10^?3	4.90×10^?3	5.04×10^?3	5.11×10^?5	7.70×10^?4	6.25×10^?4
318.15	4.43×10^?3±1.31×10^?5	4.48×10^?3	4.31×10^?3	4.46×10^?3	?4.80×10^?5	1.18×10^?4	?2.79×10^?5
313.15	3.53×10^?3±1.51×10^?5	3.70×10^?3	3.81×10^?3	3.93×10^?3	?1.64×10^?4	?2.79×10^?4	?3.96×10^?4
308.15	3.30×10^?3±1.79×10^?5	3.16×10^?3	3.37×10^?3	3.45×10^?3	1.36×10^?4	?7.41×10^?5	?1.49×10^?4
303.15	2.91×10^?3±1.51×10^?5	2.81×10^?3	2.99×10^?3	3.01×10^?3	9.60×10^?5	?8.49×10^?5	?1.04×10^?4
298.15	2.58×10^?3±1.55×10^?5	2.60×10^?3	2.66×10^?3	2.62×10^?3	?2.30×10^?5	?8.23×10^?5	?3.73×10^?5
293.15	2.48×10^?3±1.31×10^?5	2.52×10^?3	2.37×10^?3	2.27×10^?3	?4.28×10^?5	1.11×10^?4	2.12×10^?4
V_isopropanol∶V_water =5∶5
323.15	2.13×10^?3±1.74×10^?5	2.13×10^?3	1.98×10^?3	2.00×10^?3	?4.81×10^?6	1.49×10^?4	1.27×10^?4
318.15	1.80×10^?3±1.51×10^?5	1.77×10^?3	1.73×10^?3	1.76×10^?3	2.93×10^?5	7.04×10^?5	3.44×10^?5
313.15	1.45×10^?3±1.08×10^?5	1.49×10^?3	1.52×10^?3	1.55×10^?3	?4.12×10^?5	?6.50×10^?5	?9.56×10^?5
308.15	1.27×10^?3±1.74×10^?5	1.29×10^?3	1.33×10^?3	1.35×10^?3	?1.37×10^?5	?6.03×10^?5	?8.07×10^?5
303.15	1.18×10^?3±6.57×10^?6	1.13×10^?3	1.17×10^?3	1.18×10^?3	4.61×10^?5	9.94×10^?6	?3.04×10^?7
298.15	1.01×10^?3±8.95×10^?6	1.02×10^?3	1.03×10^?3	1.02×10^?3	?7.33×10^?6	?2.02×10^?5	?1.00×10^?5
293.15	9.28×10^?4±1.08×10^?6	9.40×10^?4	9.08×10^?4	8.79×10^?4	?8.76×10^?6	2.04×10^?5	4.92×10^?5
V_isopropanol∶V_water =4∶6
323.15	6.83×10^?4±1.51×10^?6	6.78×10^?4	6.50×10^?3	6.45×10^?3	5.46×10^?6	3.36×10^?5	3.84×10^?5
318.15	5.57×10^?4±6.57×10^?7	5.61×10^?4	5.58×10^?3	5.61×10^?3	?4.22×10^?6	?8.89×10^?7	?3.86×10^?6
313.15	4.59×10^?4±1.14×10^?6	4.71×10^?4	4.80×10^?4	4.85×10^?4	?1.20×10^?5	?2.10×10^?5	?2.64×10^?5
308.15	3.99×10^?4±1.31×10^?6	4.01×10^?4	4.14×10^?4	4.18×10^?4	?1.75×10^?6	?1.42×10^?5	?1.87×10^?5
303.15	3.63×10^?4±6.57×10^?7	3.47×10^?4	3.57×10^?4	3.58×10^?4	1.56×10^?5	6.19×10^?6	4.36×10^?6
298.15	3.17×10^?4±1.08×10^?6	3.06×10^?4	3.08×10^?4	3.06×10^?4	1.09×10^?5	9.03×10^?6	1.08×10^?5
293.15	2.60×10^?4±1.55×10^?6	2.74×10^?4	2.65×10^?4	2.59×10^?4	?1.38×10^?5	?4.65×10^?6	1.05×10^?6
V_isopropanol∶V_water =3∶7
323.15	1.20×10^?4±1.74×10^?7	1.20×10^?4	1.07×10^?4	1.10×10^?4	?1.28×10^?7	1.34×10^?5	9.59×10^?6
318.15	9.54×10^?5±1.51×10^?7	9.53×10^?5	9.14×10^?5	9.49×10^?5	1.19×10^?7	4.02×10^?6	4.95×10^?7
313.15	7.80×10^?5±6.57×10^?7	7.75×10^?5	7.85×10^?5	8.12×10^?5	5.54×10^?7	?5.23×10^?7	?3.19×10^?6
308.15	6.42×10^?5±1.74×10^?7	6.47×10^?5	6.76×10^?5	6.91×10^?5	?5.14×10^?7	?3.46×10^?6	?4.99×10^?6
303.15	5.47×10^?5±8.95×10^?8	5.55×10^?5	5.82×10^?5	5.86×10^?5	?7.66×10^?7	?3.49×10^?6	?3.80×10^?6
298.15	5.01×10^?5±1.31×10^?7	4.91×10^?5	5.02×10^?5	4.93×10^?5	1.00×10^?6	?4.43×10^?8	8.08×10^?7
293.15	4.46×10^?5±1.38×10^?7	4.49×10^?5	4.32×10^?5	4.13×10^?5	?2.72×10^?7	1.43×10^?6	3.32×10^?6

Solvent	A	B	C	R²	RMSD
pure propanone	?853.54	37556.35	127.13	0.98938	7.30×10^?4
V_propanone∶V_water =9∶1	?4.07	?2748.99	1.54	0.99336	3.53×10^?4
V_propanone∶V_water =8∶2	?146.87	4043.72	22.44	0.99216	1.34×10^?4
V_propanone∶V_water =7∶3	?925.44	39151.89	138.24	0.9987	2.53×10^?5
V_propanone∶V_water =6∶4	?727.25	30801.54	108.17	0.99441	1.13×10^?5
V_propanone∶V_water =5∶5	?1192.13	51726.91	177.25	0.99959	1.23×10^?6
V_propanone∶V_water =4∶6	?1146.30	50085.74	169.97	0.9916	1.30×10^?6
V_propanone∶V_water =3∶7	?672.68	29498.44	98.77	0.98846	1.80×10^?7
V_isopropanol∶V_water =9∶1	?468.35	18717.44	70.47	0.99846	2.75×10^?4
V_isopropanol∶V_water =8∶2	?1326.90	58294.94	197.76	0.99403	2.68×10^?4
V_isopropanol∶V_water =7∶3	?560.95	23363.02	83.79	0.99437	1.21×10^?4
V_isopropanol∶V_water =6∶4	?1096.67	47723.42	163.34	0.98819	9.39×10^?5
V_isopropanol∶V_water =5∶5	?648.65	27139.73	96.66	0.99335	2.68×10^?5
V_isopropanol∶V_water =4∶6	?532.31	21545.71	79.32	0.99127	1.03×10^?5
V_isopropanol∶V_water =3∶7	?855.79	36039.91	127.24	0.99924	5.69×10^?7

Solvent	A	B	C	R²	RMSD
pure propanone	?853.54	37556.35	127.13	0.98938	7.30×10^?4
V_propanone∶V_water =9∶1	?4.07	?2748.99	1.54	0.99336	3.53×10^?4
V_propanone∶V_water =8∶2	?146.87	4043.72	22.44	0.99216	1.34×10^?4
V_propanone∶V_water =7∶3	?925.44	39151.89	138.24	0.9987	2.53×10^?5
V_propanone∶V_water =6∶4	?727.25	30801.54	108.17	0.99441	1.13×10^?5
V_propanone∶V_water =5∶5	?1192.13	51726.91	177.25	0.99959	1.23×10^?6
V_propanone∶V_water =4∶6	?1146.30	50085.74	169.97	0.9916	1.30×10^?6
V_propanone∶V_water =3∶7	?672.68	29498.44	98.77	0.98846	1.80×10^?7
V_isopropanol∶V_water =9∶1	?468.35	18717.44	70.47	0.99846	2.75×10^?4
V_isopropanol∶V_water =8∶2	?1326.90	58294.94	197.76	0.99403	2.68×10^?4
V_isopropanol∶V_water =7∶3	?560.95	23363.02	83.79	0.99437	1.21×10^?4
V_isopropanol∶V_water =6∶4	?1096.67	47723.42	163.34	0.98819	9.39×10^?5
V_isopropanol∶V_water =5∶5	?648.65	27139.73	96.66	0.99335	2.68×10^?5
V_isopropanol∶V_water =4∶6	?532.31	21545.71	79.32	0.99127	1.03×10^?5
V_isopropanol∶V_water =3∶7	?855.79	36039.91	127.24	0.99924	5.69×10^?7

Solvent	λ	h	R²	RMSD
pure popanone	?2.43×10^?3	32.83	0.88488	2.73×10^?3
V_propanone∶V_water =9∶1	6.79×10^?2	38.07	0.99294	4.09×10^?4
V_propanone∶V_water =8∶2	1.63×10^?2	124.31	0.98809	1.66×10^?4
V_propanone∶V_water =7∶3	8.05×10^?4	299.20	0.9634	2.18×10^?4
V_propanone∶V_water =6∶4	9.30×10^?4	1477.93	0.97255	3.85×10^?5
V_propanone∶V_water =5∶5	3.90×10^?4	4091.55	0.92475	2.38×10^?5
V_propanone∶V_water =4∶6	4.40×10^?5	18470.32	0.91344	5.76×10^?6
V_propanone∶V_water =3∶7	?1.24×10^?5	136172.26	0.866	7.08×10^?7
V_isopropanol∶V_water =9∶1	8.00×10^?2	28.12	0.9909	9.00×10^?4
V_isopropanol∶V_water =8∶2	1.66×10^?2	75.09	0.89362	1.57×10^?3
V_isopropanol∶V_water =7∶3	1.05×10^?2	131.24	0.98553	3.05×10^?4
V_isopropanol∶V_water =6∶4	4.74×10^?2	281.78	0.94538	3.20×10^?4
V_isopropanol∶V_water =5∶5	2.44×10^?2	650.79	0.997974	7.17×10^?5
V_isopropanol∶V_water =4∶6	1.24×10^?2	1704.61	0.98869	1.65×10^?5
V_isopropanol∶V_water =3∶7	2.08×10^?4	10316.64	0.97205	5.64×10^?6