Hi Daniel,
I've created a bunch of organic compounds from a liquid analysis I want to use. No problem for all of them, using Joback description) except one wich has Si inside.
It is trimethylsilanol (C3H10OSi, CAS # 1066-40-6) : https://www.chemeo.com/cid/38-350-1/Silanol%2C%20trimethyl
Joback doesn't have Si so I tried Unifac. I beleive my description is correct but the compound creator cannot determine any value from the description.
Any idea ?
Thanks,
Vincent
Hi Vincent,
i am sorry, this can't work. Unifac groups are used to automatically generate the required Joback groups. But, as you noted, there is no Si in Joback model availabel. Therefore this will not work.
The prefered procedure in this case would be to import this component from an external database (Chemeo or Cheric). But available parameters of this component are not sufficient. In this case, you will have to deliver all required parameters from other sources available to you (Literature, laboratory data, buy data from a commercial database, ...). If all this is not possible, you still could enter surrogate parameters to create a component with at least similar properties.
Gregor
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Hi Daniel,
I've created a bunch of organic compounds from a liquid analysis I want to use. No problem for all of them, using Joback description) except one wich has Si inside.
It is trimethylsilanol (C3H10OSi, CAS # 1066-40-6) : https://www.chemeo.com/cid/38-350-1/Silanol%2C%20trimethyl
Joback doesn't have Si so I tried Unifac. I beleive my description is correct but the compound creator cannot determine any value from the description.
Any idea ?
Thanks,
Vincent
Last edit: Vincent Doucet 2018-12-18
Hi Vincent,
i am sorry, this can't work. Unifac groups are used to automatically generate the required Joback groups. But, as you noted, there is no Si in Joback model availabel. Therefore this will not work.
The prefered procedure in this case would be to import this component from an external database (Chemeo or Cheric). But available parameters of this component are not sufficient. In this case, you will have to deliver all required parameters from other sources available to you (Literature, laboratory data, buy data from a commercial database, ...). If all this is not possible, you still could enter surrogate parameters to create a component with at least similar properties.
Gregor
Ok Gregor, thanx for the information.