Prediction of pKa of organic compounds in acetonitrile with QSPR method was written by Xie, Kun;Qiao, Shu;Fu, Chuan;Cheng, Cong. And the article was included in Zhongguo Kexue Jishu Daxue Xuebao in 2010.COA of Formula: C7H4ClNO4 This article mentions the following:
The quant. structure-property relationships (QSPR) model for pKa values of 43 organic compounds in acetonitrile were established by using electrotopol. state indexes as descriptors. Leave-one-out cross validation was performed, which confirmed the good stability and powerful prediction of this model. A satisfactory relationship is expressed as pKa = 0.225E2 – 0.146E4 – 1.929E5 – 7.799E6 – 5.049E8 + 0.532 7E9 – 1.553E10 + 20.528, where R = 0.986, s=0.532 without any random correlation. The result indicates that the electrotopol. state indexes can be effectively used for the prediction of pKa values of organic compounds In the experiment, the researchers used many compounds, for example, 2-Chloro-6-nitrobenzoic acid (cas: 5344-49-0COA of Formula: C7H4ClNO4).
2-Chloro-6-nitrobenzoic acid (cas: 5344-49-0) belongs to organic chlorides. Chlorination modifies the physical properties of hydrocarbons in several ways. These compounds are typically denser than water due to the higher atomic weight of chlorine versus hydrogen.While alkyl bromides and iodides are more reactive, alkyl chlorides tend to be less expensive and more readily available. Alkyl chlorides readily undergo attack by nucleophiles.COA of Formula: C7H4ClNO4
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics