Free Radicals
Thermodynamic Data
Can’t Find Free Radical Thermodynamic Data?
Yes, it happens so frequently. Free radical properties are difficult to measure since they are usually unstable and are of extremely short lifetime. We do need the thermodynamic data of free radicals, however, as radicals are key intermediates of many important reactions including oxidation, combustion, and thermal cracking (pyrolysis). Especially, running the software such as CHEMKIN requires the thermodynamic data.
What can we do now? Search more on the internet? Try the traditional calculation methods? Both may take too long. Highly probably all the data we need won’t be found completely. The traditional methods frequently suffer from low accuracy.
Quick & Easy Solution Here.
You can instantly obtain the free radical thermodynamic data from our website. Simply do the followings (View Video Guide):
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1.
Go to our compound search webpage .
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2.
Within the search box, (1) select compound type to “Radical” and (2) type text as guided, e.g., C3H5.
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Press the Enter key (or click “Find compound” button) and click the image of the radical you need (or click the “View our data” button).
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Click “Buy Now” button of the thermodynamic data you need under the “Physicochemical Data (Constant)” tab and/or “Physicochemical Data (Temp. Dependent)” Tab.
If the radicals you need could not be found in our compound search page, simply send us an email request at DeepData@mol-in.com . We will prepare it just for you in a few days.
Any Free Sample?
Yes, we provide 5-radical sample webpage at no cost for your review. To view the thermodynamic data, simply
do
the following
(View Video Guide):
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1.
Go to our 5-radical sample webpage .
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Click one of the radical images (or click the “View our data” button).
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View the data of interests.
What Thermodynamic Data Are Available Per Radical?
We provide a total of 8 datasets per single radical related to thermodynamic properties, which includes entropy, enthalpy, Gibb’s free energy, and heat capacity. A detailed list of the available data is available at the following link:
What Kind of Radicals & How Many Available?
Currently, our database contains hydrocarbon radicals with the carbon number up to 23 and non-hydrocarbon radicals (consisting of C, H, N, O, and/or S atoms) with the carbon number up to 10. There are more than 280,000 hydrocarbon radicals and 100,000 non-hydrocarbon radicals in the database. A detailed radical list is available at the following link:
Remember, in case the radicals you need are not found in our compound search webpage , we can prepare the data just for you in a few days. Simply email us at DeepData@mol-in.com .
Where Do These Thermodynamic Data Come From?
The thermodynamic data of the free radicals are originated from our CCDDS (Chemical Compounds Deep Data Source), which are based on the 41 patented QSQN technology combining Quantum chemistry, Statistical thermodynamics, QSPR (Quantitative Structure–Property Relationships), and Neural Network.
Are These Thermodynamic Data Reliable?
Our thermodynamic data from the CCDDS have been verified with more than 1.5 million experimental data points, providing the accuracy level of more than 95%. Data quality inspection has also been performed systematically, which is described in detail on our technology description page. Verification of the traditional calculation methods with experimental data has been performed as well. Those methods are usually based on the group contribution methods, which frequently suffer from a low accuracy level in general.
Our data have been used by many researchers around the world and cited a number of times in the scientific publications of high-impact journals including NATURE, ELSEVIER, Springer, American Chemical Society, Royal Society of Chemistry, and Wiley.