Meredith-Lab / volcalc

volcalc: Calculate Volatility of Chemical Compounds
https://meredith-lab.github.io/volcalc/
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Allow user to specify temperature #41

Open Aariq opened 1 year ago

Aariq commented 1 year ago

Looking through Pankow & Asher 2008, it looks the coefs in table 6 that are used in calc_vol() are calculated using Eq. 8 and coefs in table 5. This would be needed to calculate volatility at different temperatures.

Tasks:

Aariq commented 1 year ago

Duplicate of #37? Need more info

laurameredith commented 1 year ago

Hi Eric, Marshall just tried to do this recently and ran into some challenges. Connecting you here so he can explain

On Wed, Jun 28, 2023 at 12:19 PM Eric R. Scott @.***> wrote:

Looking through Pankow & Asher 2008, it looks the coefs in table 6 that are used in calc_vol() are calculated using Eq. 8 and coefs in table 5. This would be needed to calculate volatility at different temperatures.

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