Supporting data information for "Continuous Production of Biorenewable, Polymer-Grade Lactone Monomers through Sn-β-Catalyzed Baeyer-Villiger Oxidation with hydrogen peroxide”

Data set contains kinetic information of 2-substituted and 4-substituted cyclohexanone (R-CyO) Baeyer Villiger oxidation (BVO) reactions using hydrogen peroxide as oxidant and 2%Sn-Beta as heterogeneous catalyst, in batch mode. Reaction conditions: 0.33M R-CyO in 1,4-dioxane (10 mL), H2O2/R-CyO=1.5:1, 1 mol% Sn at 100 C for a periof of 6 h.Substrates tested are: Cyclohexanone (CyO), 2-Methylcylcohexanone (2-Me-CyO), 2-Ethylcyclohexanone (2-Eth-CyO), 2-Isopropylcyclohexanone (2-iPr-CyO), 2-tertbutylcyclohexanone (2-tBu-CyO), 4-Methylcylcohexanone (4-Me-CyO), 4-Ethylcyclohexanone (4-Eth-CyO), 4-Isopropylcyclohexanone (4-iPr-CyO) and 4-tertbutylcyclohexanone (4-tBu-CyO).Columns describe: Conversion of R-Cyclohexanone (X, %), Yield of R-Caprolactone (Y, %), Selectivity of R-Caprolactone (S, %), Carbon Balance (C Bal, %) and Turnover frequency (TOF, h-1) at different times (min) for each substrate tested. It includes also a comparison of initial TOF (at 10 min of reaction, h-1) of 2-R-CyO and 4-R-CyO as function of R.Data set contains also kinetic information of BVO reaction of Cyclohexanone and 4-iPr-CyO in continuous mode (plug flow reactor (PFR)) for a period of 60 h. Reaction conditions: Reactant feed of 0.33M cyclohexanone and 0.5M H2O2 in 1,4-dioxane with a contact time of 5.5 min under a pressure of 10 bar, at 100 C.Columns describe: Conversion of R-Cyclohexanone (X, %), Selectivity of R-Caprolactone (S, %), Turnover (TON), Turnover frequency (TOF, h-1) and Space-time yield (STY, g prod kg-1 cat cm-3 h-1) as function of time (min).Research results based upon these data are published at http://doi.org/10.1002/cssc.201701298

本数据集收录了以过氧化氢为氧化剂、2%Sn-Beta为非均相催化剂，在批次模式下进行的2-取代和4-取代环己酮（R-CyO）拜耳-维利格氧化（BVO）反应的动力学信息。反应条件包括：0.33M的R-CyO溶于10毫升1,4-二氧六环中，H2O2与R-CyO的摩尔比为1.5:1，添加1摩尔百分比的Sn，在100摄氏度下反应6小时。测试的底物包括：环己酮（CyO）、2-甲基环己酮（2-Me-CyO）、2-乙基环己酮（2-Eth-CyO）、2-异丙基环己酮（2-iPr-CyO）、2-叔丁基环己酮（2-tBu-CyO）、4-甲基环己酮（4-Me-CyO）、4-乙基环己酮（4-Eth-CyO）、4-异丙基环己酮（4-iPr-CyO）和4-叔丁基环己酮（4-tBu-CyO）。数据列描述了：R-环己酮的转化率（X，%）、R-己内酯的产率（Y，%）、R-己内酯的选择性（S，%）、碳平衡（C Bal，%）以及在不同时间点（分钟）对每种底物进行测试时的周转频率（TOF，h-1）。此外，还包括了2-R-CyO和4-R-CyO在R作为函数下的初始周转频率（反应10分钟时的h-1）的比较。数据集还包含了环己酮和4-iPr-CyO在连续模式（填料床反应器（PFR））下BVO反应的动力学信息，持续时间为60小时。反应条件为：在10巴的压力下，以5.5分钟的接触时间，在1,4-二氧六环中，将0.33M的环己酮和0.5M的H2O2作为反应物进料，在100摄氏度下进行。数据列描述了：R-环己酮的转化率（X，%）、R-己内酯的选择性（S，%）、周转数（TON）、周转频率（TOF，h-1）和时空产率（STY，g prod kg-1 cat cm-3 h-1）随时间（分钟）的变化。基于这些数据的研究成果已发表在http://doi.org/10.1002/cssc.201701298。