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Salts<->freebase calculator Options
 
Infundibulum
#1 Posted : 8/24/2012 11:39:23 AM

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Hi all,

Ever had to calculate how much freebase a given alkaloid salt equals to? Or how much of a salt a freebase should make? Then look no further! Please find attached a simple excel calculator that easily converts the between salts and freebases for the celebrity alkaloids and their salts around here,

Cheers,
Infun


Need to calculate between salts and freebases? Click here!
Need to calculate freebase or salt percentage at a given pH? Click here!

 

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Rivea
#2 Posted : 8/25/2012 1:15:14 AM

No.. that can't be...

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That's a nice spreadsheet tool there Infundbulum. Thanks for posting it.
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VIII
#3 Posted : 12/19/2012 8:56:23 PM

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Thanks for the tool, but do you mind re-attaching? Looks like it got lost, maybe with the updated forum.

Edit: Can download the file fine on Firefox, forum glitch, apologies for the unnecessary post. Looks like the shifting caused the filename to be shifted out of sight in Chrome browser.
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Infundibulum
#4 Posted : 12/19/2012 9:03:44 PM

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you're right about the shifting to the left, really odd.

But I can download the files with ease, so I do not see the problem. You need to click on the " Freebase - salt calculations.xls" or "Freebase percentage calculator.xls" files (on the very bottom of the original post in the corresponding threads)


Need to calculate between salts and freebases? Click here!
Need to calculate freebase or salt percentage at a given pH? Click here!

 
quetzalcoatl42
#5 Posted : 10/29/2014 10:16:04 PM

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thank you very much !
 
blue.magic
#6 Posted : 3/15/2018 2:16:02 AM

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How the masses of salts are actually calculated?

I tried it on paper using molar masses of say freebase DMT and respective acids, but got different numbers than from the Excel calculator.

DMT - 188.269 g/mol
fumaric acid - 116.07 g/mol

100 mg of DMT is 0.1 / 188.269 = 0.00053115 moles
0.00053115 moles of fumaric acid is 0.00053115 * 116.07 = 0.0616 grams = 61.65 mg

then DMT fumarate should weigh something like 100 mg + 61.6 mg = 161.mg

...but the calculator says 130.826 mg, like if there are 2 molecules of DMT per one molecule of fumaric acid.

However, I ran into same problem with other salts too. It's usually off by 10% or so. Should I subtract a hydrogen or something?
 
Loveall
#7 Posted : 3/15/2018 4:21:45 AM

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blue.magic wrote:
How the masses of salts are actually calculated?

I tried it on paper using molar masses of say freebase DMT and respective acids, but got different numbers than from the Excel calculator.

DMT - 188.269 g/mol
fumaric acid - 116.07 g/mol

100 mg of DMT is 0.1 / 188.269 = 0.00053115 moles
0.00053115 moles of fumaric acid is 0.00053115 * 116.07 = 0.0616 grams = 61.65 mg

then DMT fumarate should weigh something like 100 mg + 61.6 mg = 161.mg

...but the calculator says 130.826 mg, like if there are 2 molecules of DMT per one molecule of fumaric acid.

However, I ran into same problem with other salts too. It's usually off by 10% or so. Should I subtract a hydrogen or something?


From the DMT handbook fumaric acid section:



I think the picture will help account for number of molecules Thumbs up .


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blue.magic
#8 Posted : 3/15/2018 10:58:49 PM

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Loveall wrote:
I think the picture will help account for number of molecules Thumbs up .


Okay I see. Interestingly, that configuration allows chain of DMT-fumarate-DMT-fumarate-... molecules making more 1:1 than 2:1 DMT:fumarate ratio. But that seemingly does not happen, probably has something to do with the DMT-fumarate-DMT configuration being more stable as is, not liking further chaining.

But let's calcutate weight of DMT acetate:

20 mg of DMT freebase is 0.02 [g] / 188.269 [g/mol] = 1.0623E-4 moles
1.0623E-4 moles of acetic acid is 1.0623E-4 [mol] * 60.05 [g/mol] = 0.06379 [g] = 6.3791 [mg]

DMT acetate from 20 mg DMT freebase weighs 20 [mg] + 6.379 [mg] = 26.379 [mg]

Okay now it matches the calculator exactly Smile
 
Jagube
#9 Posted : 3/16/2018 10:36:40 AM

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From what has been explained to me in some threads I started a while back, the statement that the calculator tells you "How much of an alkaloid is in freebase form at a given pH" is not correct. It only works in one direction: from salt to freebase. When washing freebase harmala alks with water to get rid of excess base, they don't dissolve to match the lower pH as given by the calculator. The dissolve some, but not that much.

For example, the calculator gives the following percentages for harmine and harmaline, respectively:

pH 8: 66.61%, 1.56%
pH 10: 99.5%, 61.31%

If you base your soup to pH 8, you'll have 66.61% harmine and 1.56% harmaline. If you add more base and reach pH 10, the numbers will increase to 99.5% and 61.31%. So far so good.

But change the direction and things break. Suppose you want to wash your soup with water now. After you bring the pH from 10 down to 8, you won't have 66.61% harmine and 1.56% harmaline. You'll have more - probably still 99.5% and 61.31%, because adding neutral (or, more typically, slightly alkaline) water doesn't cause the freebase to turn into a salt (although some of the alks may dissolve and be lost with the wash water while still being in freebase form). Yet the calculator misleadingly says 66.61% and 1.56% should be in freebase form.

Indeed, if it worked the way the calculator implies, there would be no point in ever bringing the pH to 10 in the first place; you could as well have stopped at 8.

The How much of an alkaloid is in freebase form at a given pH should actually read How much of an alkaloid will have converted to freebase form after increasing the pH to a given value.
 
 
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