全球有机化合物计算性质数据集

该数据产品有1.7亿条化合物数据，涵盖了全球已发布的99%的有机化合物。计算了每条化合物的homo能级,lumo,能极差,费米能级,电离势,电子亲和势,偶极矩,极化率,体积,预设温度,沸点,熔点,临界温度,临界压力,临界体积, 生成热,吉布斯生成能,热容,沸点汽化热,熔化热,液体动力粘度, 摩尔折射率,水溶性等。每月添加最新发布的化合物，并计算其性质。每季度根据用户需求扩充其他计算性质。该化合物数据覆盖全面，性质丰富，对化合物研究、开发、工艺设计优化、安全生产等方面非常有价值。

This data product contains 170 million compound entries, covering 99% of all globally published organic compounds. Properties calculated for each compound include HOMO energy level, LUMO energy level, energy gap, Fermi level, ionization potential, electron affinity, dipole moment, polarizability, molecular volume, preset temperature, boiling point, melting point, critical temperature, critical pressure, critical volume, heat of formation, Gibbs free energy of formation, heat capacity, heat of vaporization at boiling point, heat of fusion, dynamic viscosity of liquid, molar refractivity, and water solubility. Newly published compounds are added on a monthly basis, with their corresponding properties calculated. Additional calculated properties are expanded quarterly based on user requirements. This comprehensive compound dataset with rich properties is highly valuable for compound research, development, process design and optimization, safety production, and other relevant fields.

搜集汇总

数据集介绍

特点

全球有机化合物计算性质数据集包含1.7亿条化合物数据，涵盖全球99%的有机化合物，并计算了多种物化性质。数据集每月更新，每季度扩充性质，适用于有机化合物研究、开发和工艺优化等领域。