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Solvent Polarity of Cyclic Ketone (Cyclopentanone, Cyclohexanone): Alcohol (Methanol, Ethanol) Renewable Mixed-Solvent Systems for Applications in Pharmaceutical and Chemical Processing
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2018-05-23 , DOI: 10.1021/acs.iecr.8b00689 Alif Duereh , Haixin Guo , Tetsuo Honma 1 , Yuya Hiraga , Yoshiyuki Sato , Richard Lee Smith , Hiroshi Inomata
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2018-05-23 , DOI: 10.1021/acs.iecr.8b00689 Alif Duereh , Haixin Guo , Tetsuo Honma 1 , Yuya Hiraga , Yoshiyuki Sato , Richard Lee Smith , Hiroshi Inomata
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Kamlet–Taft (KT) parameters were measured for four nonaqueous hydrogen bond donor (HBD)–hydrogen bond acceptor (HBA) solvent-pair mixtures: methanol–cyclopentanone, methanol–cyclohexanone, ethanol–cyclopentanone, and ethanol–cyclohexanone to define their solvent polarity as a function of composition. KT mixed-solvent polarities differed greatly from molar average property values. The preferential solvation (PS) model was used to correlate solvent polarity and showed that local compositions of 1:1 (HBD–HBA) complex molecules were highly asymmetric. Trends of KT parameters of both cyclohexanone and cyclopentanone mixtures were similar, although the specific hydrogen bonding interactions of HBD–HBA complex molecules in cyclohexanone mixtures were stronger than those of cyclopentanone mixtures according to density functional theory calculations, infrared spectroscopy, and solution macroscopic properties. Application of the PS model to pharmaceuticals showed that the solvent-pair mixtures have wide-working composition ranges (∼0 < xHBA < ∼ 1) for aspirin, ibuprofen, niflumic acid, p-amino-benzoic, p-hydroxy-benzoic and salicyclic acid, limited composition ranges (ΔxHBA ≈ 0.7) for benzoic acid and temazepam, and narrow composition ranges (ΔxHBA ≈ 0.3) for others. By comparing mixed-solvent polarity with polarity of solvents being used for material, petroleum, and biomass processing, it can be concluded that cyclic ketone–alcohol mixtures have many applications.
中文翻译：
环酮（环戊酮，环己酮）的溶剂极性：醇（甲醇，乙醇）可再生混合溶剂系统，用于制药和化学加工
测量了四种非水氢键供体（HBD）-氢键受体（HBA）溶剂对混合物的Kamlet-Taft（KT）参数：甲醇-环戊酮，甲醇-环己酮，乙醇-环戊酮和乙醇-环己酮，以定义其溶剂极性与成分的关系。KT混合溶剂的极性与摩尔平均性能值相差很大。优先溶剂化（PS）模型用于关联溶剂极性，并显示1：1（HBD–HBA）复杂分子的局部组成高度不对称。环己酮和环戊酮混合物的KT参数趋势相似，尽管根据密度泛函理论计算，环己酮混合物中HBD–HBA络合物分子的特定氢键相互作用比环戊酮混合物的氢键相互作用强，红外光谱和溶液的宏观特性。PS模型在药物上的应用表明溶剂对混合物的工作成分范围很广（〜0 <X HBA <〜1），用于阿司匹林，布洛芬，尼氟灭酸，p -氨基苯甲酸，p -羟基苯甲酸和水杨酸，有限的组成范围（Δ X HBA ≈0.7）苯甲酸和替马西泮，和窄的组成范围（ Δ X HBA ≈0.3）为他人。通过将混合溶剂的极性与用于原料，石油和生物质加工的溶剂的极性进行比较，可以得出结论，环酮-醇混合物具有许多应用。
更新日期：2018-05-24
中文翻译：
环酮（环戊酮，环己酮）的溶剂极性：醇（甲醇，乙醇）可再生混合溶剂系统，用于制药和化学加工
测量了四种非水氢键供体（HBD）-氢键受体（HBA）溶剂对混合物的Kamlet-Taft（KT）参数：甲醇-环戊酮，甲醇-环己酮，乙醇-环戊酮和乙醇-环己酮，以定义其溶剂极性与成分的关系。KT混合溶剂的极性与摩尔平均性能值相差很大。优先溶剂化（PS）模型用于关联溶剂极性，并显示1：1（HBD–HBA）复杂分子的局部组成高度不对称。环己酮和环戊酮混合物的KT参数趋势相似，尽管根据密度泛函理论计算，环己酮混合物中HBD–HBA络合物分子的特定氢键相互作用比环戊酮混合物的氢键相互作用强，红外光谱和溶液的宏观特性。PS模型在药物上的应用表明溶剂对混合物的工作成分范围很广（〜0 <X HBA <〜1），用于阿司匹林，布洛芬，尼氟灭酸，p -氨基苯甲酸，p -羟基苯甲酸和水杨酸，有限的组成范围（Δ X HBA ≈0.7）苯甲酸和替马西泮，和窄的组成范围（ Δ X HBA ≈0.3）为他人。通过将混合溶剂的极性与用于原料，石油和生物质加工的溶剂的极性进行比较，可以得出结论，环酮-醇混合物具有许多应用。
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