PSDI Phase 2 PF3: Physical Chemistry Properties Data Collection

Datasets

Last updated: 2025-04-22.

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Author Information

Author Name	Institute	Email	ORCID
Joshua Cheung	University of Southampton	[email protected]	0009-0003-9952-3468
Joanna Grundy	University of Southampton	[email protected]	0000-0003-2583-5680
Jeremy Frey	University of Southampton	[email protected]	0000-0003-0842-4302
Samuel Munday	Data Revival	[email protected]	0009-0009-9897-333X
Ashley Unitt	Data Revival	[email protected]	0009-0003-9952-3468
Matthew Partridge	University of Southampton	[email protected]	0000-0001-5280-8309
William Poole	University of Southampton	[email protected]	0009-0003-2441-8794
Thomas Allam	University of Southampton	[email protected]	0009-0009-9897-333X

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General Information

This folder contains a series of curated dataset derived from the Physical Chemistry Properties Data Collection containing information related to Melting Points, Boiling Points, Solubility, Mole Fraction, Henrys Law Constants, Critical Micelle Concentration's (CMC), and Electonic supplementary Exemplar.

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Dataset Overview

The datasets are divided into three types. Datasets derived from the Physical Chemistry Properties Data Collection, datasets derived from the book NSRDS-NBS 36 and datasets formed from supplementary information of the paper - "Towards the Prediction of Antimicrobial Efficacy for Hydrogen Bonded, Self-Associating Amphiphiles".

The following datasets are derived from Physical Chemistry Properties Data Collection. These data sets each consit of two files. A list of the compounds contained in the dataset (DATASETNAME_Compouncs.csv) and a a list of records containing the appropriate data (DATASETNAME_records.csv).

1. Compouds with both MP AND BP data (Data_Collection_DataSets/MP_BP)
2. Compounds with LogS data (/LogS)
3. Compounds with both Solubility AND Micibility data (Data_Collection_DataSets/LogS_Misc)
4. Compounds without cannoical names
5. Compounds with multiple solubility records in the same solvent with entries that differ by more than 0.5 (Data_Collection_DataSets/LogSsameSolvDiffer)
6. Compounds with LogS OR HLC data (Data_Collection_DataSets/LogS_HLC)
7. Compounds with LogS AND HLC data (Data_Collection_DataSets/LogSandHLC)
8. Compounds with HLC data (Data_Collection_DataSets/HLC)

These datasets are contained within the zip file datasets.zip

The following datasets are derived from NSRDS-NBS 36 and extracted into machine readable format. The ...compounds.csv file lists all the compounds and their ID information listed in the NSRDS-NBS 36 book. The ...Values.csv table lists all the CMC values for each of those compounds,

1. CMC compounds (CMC_DataSets/CNC_compunds.csv)
2. NIST CMC table (CMC_DataSets/NIST_Table_Of_Critical_Micelle_Concentration_Values.csv)

These datasets are contained within the zip file CMC datasets.zip

The following dataset is derrived from the supplementary information of the paper - Towards the Prediction of Antimicrobial Efficacy for Hydrogen Bonded, Self-Associating Amphiphiles (https://doi.org/10.1002/cmdc.202000533).

1. Supplementary data (ESI_Case_Study/towards_supplementary_info_cmc.pdf)
2. Images and JSON output (ESI_Case_Study/Images and JSON/)

These datasets are contained within the zip file ESI_Case_Study.zip

License

CC-BY-4.0 https://creativecommons.org/licenses/by/4.0/