If the structure of the synthesized surfactant is known, can the HLB value be determined from any software ?
Dear Gasper,
I am not aware of software that can do that but you may calculate this yourself by adding up specific group contributions as published by Davies and coworkers. This paper has specifics about how to do this:
Article Calculation of hydrophile-lipophile balance for polyethoxyla...
The most common group contributions can be easily found, however, if the specific groups are a bit more 'exotic' you would need to search for them. I do have a list of group contributions of cationic groups (from an old brochure from Akzo). Let me know if you would like to have that, I can send it to you.
I guess you need an HLB for a specific reason. If this is not so, I would be careful with using HLB values, scientifically speaking the HLB concept is flawed. In case you need to predict the functionality and performance of your new surfactant, there are better concepts, like e.g. the Hansen Solubility Parameters. I would recommend that you visit the excellent website of prof. Steven Abbott at https://www.stevenabbott.co.uk/ to learn more about how to put numbers for real performance ranking on your surfactants.
Kind regards, Leo
Indeed, in the website of prof. Steve Abbott there are several apps concerning the calculation of the Hydrophilic Lipophilic Difference (HLD) of surfactant dispersions, where not only the type of surfactant(s) is considered but also temperature and salinity effects.
The hydrophilic Lipophilic Balance is actually a set of arbitrary numbers, based on a firt report by W.C.Griffin, (Journal of Cosmetic Science 1949, 1, 311-326), whose estimation of the HLB is for non-ionic surfactants (Journal of Cosmetic Science 1954, 5, 249–56). For ionic surfactants, an estimation by J.T.Davies equation was proposed (Proc. Int. Congress of Surface Activity 1954, 426–438).
Related to the hydrophlic lipophilic difference, the values of EACN, and Cc are needed, but there are speciphic apps avaliable.
An app to calculate the Effective Alkane Carbon number (EACN), based on Hansen-solubility parameters: http://pirika.com/NewHP/PirikaE3/EACN.html
An app to determine the caracteristic curvature (Cc) of a surfactant, based on experimental volume ratios of surfactant mixtures and the EACN: https://www.stevenabbott.co.uk/practical-surfactants/measure-cc.php
The app to calculate the overall Hydrophilic Lipophilic Difference (HLD): https://www.stevenabbott.co.uk/practical-surfactants/hld.php
No answer to the software issue, but may still be it's also worth reading:
https://www.sofw.com/en/sofw-journal/articles-en/49-specialties/1705-hlb-sense-or-nonsense-part-1 and https://www.sofw.com/en/sofw-journal/articles-en/49-specialties/1885-hlb-alternative-concepts-part-2 respectively.
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