摘要
初步研究了CO2在烃类、醇类、酯类、酮类、醚类等溶剂中的溶解度与分子结构的关系.结果表明:在研究范围内,碳链越长,溶剂吸收CO2的效果越好;在碳链相同或接近的情况下,羟基个数越多,吸收效果越差;羧基和醚(氧)键的个数越多,吸收效果越好.以分子连接性指数、取代基的个数、取代基的类型为参数,建立亨利常数定量模型,计算值和实验值吻合良好,线性相关系数R2>0.97.
The relationship between the solubility of CO2 in organic solvents （alkanes, alcohols, esters, ketones and ethers） and the molecular structure of solvents was preliminarily studied. The results show that within the study area the solubility of CO2 in all the above solvents increases with the increasing of carbon-chain length. Hydroxyl inhibits CO2 absorption and carboxyl and ether bond improve CO2 absorption. The logarithm of the Henry＇s constant was linearly correlated with Molecular Connectivity Index （MCI） for the above solvents. It is found that MCI can well predict the experimental results with a correlation coefficient of 0.97.
出处
《中国科学：化学》
CAS
CSCD
北大核心
2012年第3期297-305,共9页
SCIENTIA SINICA Chimica
关键词
CO2
捕集
吸收
亨利常数
分子连接性指数
CO2, capture, absorption, Henry＇s constant, MCI （molecular connectivity index）
