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CalebBell / thermo

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
MIT License
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Data Issue CAS 13465-78-6 #43

Closed serge-suvorov closed 4 years ago

serge-suvorov commented 4 years ago

Hi, how can i fix data issue for chlorosilane's atoms and MW? Actual chemical formula is SiH3Cl, but I got

Chemical('13465-78-6').atoms {'Cl': 1, 'Si': 1} it should be {'Cl': 1, 'Si': 1, 'H': 3} Chemical('13465-78-6').MW 63.5385 but it should be 66.56 (three hydrogens are lost) Chemical('13465-78-6').Tb 242.75 this is right

And another question. What is the best way to inject missing property to thermo? Is this the right way?

Chemical('13465-78-6').H_ref = value

CalebBell commented 4 years ago

Hi, there is a file in the project, Inorganic db.tsv in the thermo/Identifiers folder, that a new line needs to be added to as a correction, with the same format as the other lines.

There is no good way to add missing properties to thermo unfortunately at the moment.

serge-suvorov commented 4 years ago

Thank you