Cosmo-thermx
WebMay 21, 2024 · COSMO-RS is quantum-chemically based prediction theory for solute activity in solvent and can provide accurate predictions for partition properties such as K values. 11 Gl uge et al. 12... WebRI values of CP congeners were predicted using the quantum chemically based prediction tool COSMOthermX. Predicted RI values correlate well with the experimental data (R 2, …
Cosmo-thermx
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Web11 Abstract 12 Chlorinated Paraffins (CPs) are high volume production chemicals and have been found 13 in various organisms including humans and in environmental samples from remote regions. It is 14 thus of great importance to understand the physical-chemical properties of CPs. In this study, gas 15 chromatographic (GC) retention indexes (RIs) of … WebCOSMOtherm的开发者Andreas Klamt教授说：“我们很高兴COSMOtherm能够在一个如此高强度竞争的挑战中脱颖而出。COSMOtherm被业界广泛认为是溶液热力学性质的行业标准，我们产品在各届比赛中所获得的出色的成绩进一步肯定了软件的准确性。. Biovia COSMOtherm 2024. COSMOtherm 无需预知实验数据，不受溶剂和溶质的 ...
WebNov 22, 2024 · Fig. 3 Representation of the ten S σ-profile descriptors in the σ-range for the (a) HBA and (b) HBD of DESs along with their COSMO cavities.The σ-profile of each component is composed of 61 elements with a screening charge density range of −3 e nm −2 to +3 e nm −2.The molecular polarity is graphically represented by the colors blue …
WebNov 10, 2024 · COSMO-RS calculations were performed in COSMO-thermX software. Phase partition coefficients ( LogP) can be predicted by importing σ-profile of SOM molecules, Ca 2+ ions, water molecules and PAHs molecules. COSMO calculations were based on solute and solvent in an ideal hypothetical environment. WebCOSMOlogic COSMOthermX 18.0.1. COSMOtherm is the name of the engineering and specialized software of COSMOlogic Group in the field of calculation and prediction of …
WebJul 1, 2024 · COSMO thermX functions were used in calculating the physicochemical properties of the designed DESs. Comparison of the calculated properties is expected to …
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