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The Magic Cafe Forum Index » » Not very magical, still... » » Any chemistry experts here? (0 Likes) Printer Friendly Version

George Ledo
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This may be off the wall, but here goes.

I'm working on an idea for a fiction project and doing some research. There's a free online program named ChemReaX that simulates chemical reactions: you add this to that (or do this to that) and the program tells you what happens. So, is there software that can simulate this backwards, i.e., start with a complex compound and break it down into its components?

For instance (a simple one), the formula for acetic acid is CH3COOH. Is there a program that can tell us that acetic acid is made up of ethanol (CH3CH2OH) plus oxygen (O2)? I'm guessing that, because of the exchange of atoms and such, it may be possible to get the same very complex compound by combining different chemicals in different ratios, which is what I'm hoping for. So the program would basically say, okay, you have "this compound" and you can make it up "this way" or "that way" or "another way."

This is for a fiction project, but I'd like to at least make it sound reasonably feasible.

Thanks much.
That's our departed buddy Burt, aka The Great Burtini, doing his famous Cups and Mice routine
www.georgefledo.net

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S2000magician
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Wikipedia often has detailed descriptions of how compounds are made.

Your approach has too many hydrogen and oxygen atoms (essentially, an extra water molecule). According to the Wikipedia article on ascetic acid, the process combines methanol (not ethanol) and carbon monoxide (not oxygen), incorporating hydroiodic acid (hydrogen iodide) as well as a metal carbonyl as a catalyst.
George Ledo
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Ascetic acid? Is this how people become ascetics? Smile Sorry, couldn't resist there.

Sorry if the post wasn't clear, but I'm just wanting to find out if there's simulation (or analysis?) software out there that can take the formula for a very complex compound and tell you what the components are. Basically what a mass spectrometer does, except without using an actual sample of the thingie to be analyzed: just using the formula.

This is for a possible fiction project.
That's our departed buddy Burt, aka The Great Burtini, doing his famous Cups and Mice routine
www.georgefledo.net

Latest column: "Sorry about the photos in my posts here"
S2000magician
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Quote:
On Sep 12, 2019, George Ledo wrote:
Ascetic acid? Is this how people become ascetics? Smile Sorry, couldn't resist there.

Good catch!

Quote:
On Sep 12, 2019, George Ledo wrote:
Sorry if the post wasn't clear, but I'm just wanting to find out if there's simulation (or analysis?) software out there that can take the formula for a very complex compound and tell you what the components are. Basically what a mass spectrometer does, except without using an actual sample of the thingie to be analyzed: just using the formula.

Your post was clear.

I don't know of any such software, so I was simply telling you about an alternative that might be useful.

If there is such software, I hope that you find it, and that it's not expensive.
tommy
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Well no because the third force is magic. Fire + Water =?
If there is a single truth about Magic, it is that nothing on earth so efficiently evades it.

Tommy
funsway
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old things in new ways - new things in old ways
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Too bad John Bloor just passed away last June. He wrote the original chemical analysis software back in 1947 for mainframes,
and updated it many times for use by most university research departments. He was a magician too in Knoxville, TN in later years,
but famous for 'chemical magic' shows.

So, check with any majot university chemistry department and see what the existing software is capable of.
"the more one pretends at magic, the more awe and wonder will be found in real life." Arnold Furst



ShareBooks at www.eversway.com * questions at funsway@eversway.com
Cliffg37
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I have taught Chemistry. I do consider myself a Physics teacher though. I don't know of any such program or simulation. One of the real problems you will encounter is that there is more than one way to form an Organic compound. Every time someone earns a Ph.D. in Chemistry, they have probably found a new way to do an old thing. Still, I will ask our Chemistry fellow tomorrow at school.
Magic is like Science,
Both are fun if you do it right!
Jonathan Townsend
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Reverse engineering sugar looks challenging. The guy who "invented" left handed sugar as a diet help could not find a cost-effective way to produce the stuff - one carbon ring: https://en.wikipedia.org/wiki/L-Glucose

This may be a start for descriptive text: Tools to look at molecular structure - http://crdd.osdd.net/editor.php

Good luck with your story. Watch out for trade secret and patent hurdles. Smile
...to all the coins I've dropped here
tommy
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When you find the reverse engineering program put the universe into it and if it finds God then you will know it works.
If there is a single truth about Magic, it is that nothing on earth so efficiently evades it.

Tommy
George Ledo
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Quote:
On Sep 12, 2019, Cliffg37 wrote:
I have taught Chemistry. I do consider myself a Physics teacher though. I don't know of any such program or simulation. One of the real problems you will encounter is that there is more than one way to form an Organic compound. Every time someone earns a Ph.D. in Chemistry, they have probably found a new way to do an old thing. Still, I will ask our Chemistry fellow tomorrow at school.

Thank you. That's pretty much what I was looking for.

To clarify: I don't need to use the program (I wouldn't have a clue how); I just want to find out if one already exists so I can have the character either say she used it or say she wrote one. But the story doesn't go into the techno-speak: it doesn't have to.
That's our departed buddy Burt, aka The Great Burtini, doing his famous Cups and Mice routine
www.georgefledo.net

Latest column: "Sorry about the photos in my posts here"
Cliffg37
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Hi George,

I talked this over with our Chemistry teacher. He more or less agrees with me. There probably is no such program. He did point out that a simple web search for "Reaction to make Acetic acid" will get you the chemical recipe you would need. I think you are probably clear to make up the program you need. just check the name you use for trademark and copyright first.
Magic is like Science,
Both are fun if you do it right!
S2000magician
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Yorba Linda, CA
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Quote:
On Sep 12, 2019, George Ledo wrote:
So, is there software that can simulate this backwards, i.e., start with a complex compound and break it down into its components?

If there isn't, there ought to be.

Assume that there is and go from there. Call it whatever you want. Let your character use it however she wants. Even better if she's the one who wrote it.

Don't sweat it.
tommy
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If things were logical nothing would happen. Imprison a man and logically you have an imprisoned man and logically that is it, nothing happens. However “No prison can hold me; no hand or leg irons or steel locks can shackle me. No ropes or chains can keep me from my freedom.” -Harry Houdini. When you imprison a man you create the magical third force which logic can not deal with and in this case is desire, the desire to be free and that makes things happen. You cannot logically reengineer that because it is an interaction, a mystery to science, magic and that is what Harry is talking about.
If there is a single truth about Magic, it is that nothing on earth so efficiently evades it.

Tommy
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