Yingji+Feng+LOG

Yingji Feng

For the final paper, I think I would probably do something about Trinitrotoluene and its influence.

Assignment3

4. Describe 10 strategies for obtaining aqueous solubility data
1.Google [] Type the “ aqueous solubility of a certain compound’s CAS number” in the Google search bar.



2.Wikipedia [|http://en.wikipedia.org]  Type the certain compound name on right upper search bar and get to the compound Wikipedia page, aqueous solubility data could be found on the right under the properties. 

3. Reaxys [|https://www.reaxys.com]

 Choose the Query tab and then select the Substances and Properties tab. Draw the structure of the certain compound or use Generate structure from name, and then click search button. Then aqueous solubility data could be found in Available data column--Physical data--Solubility data.



4.Sigma-Aldrich [] Search the certain compound name on the search bar and then select the product. The solubility data appears in the Properties column. 

5.Chemspider []  Type the certain compound name in the search bar and it will show aqueous solubility data in the Properties column. 

 6.CRC handbook of Chemistry and Physics []  On the right upper of the website there is a “text search” bar. Enter “the certain compound name solubility”. Choose the “ Physical Constants of Organic/Inorganic Compounds” item.



<span style="font-family: 'Arial','sans-serif'; font-size: 13.3333px;">7.Chemical Validation data [] <span style="font-family: 'Arial','sans-serif'; font-size: 13.3333px;"> Students collected the various properties of chemical compound in the last few years. You could find the certain compound in the Common Name scroll and then find aqueous solubility data there.

<span style="font-family: 'Arial','sans-serif'; font-size: 13.3333px;">8.MSDS [] <span style="font-family: 'Arial','sans-serif'; font-size: 13.3333px;">Select the “CAS number” tab, then click the “A list of CAS numbers for selected chemicals” and select the certain compound’s CAS number’s initial digital. Find the compound in that page and the aqueous solubility data showed below the Physical data. <span style="font-family: 'Arial','sans-serif'; font-size: 13.3333px;">

<span style="font-family: 'Arial','sans-serif'; font-size: 13.3333px;">9Textbook (For example, Lange's Handbook of Chemistry [|Lange's Handbook]) <span style="font-family: 'Arial','sans-serif'; font-size: 13.3333px;">Search through the index of reference books for aqueous solubility data and scan those pages for the compound.

10 Determine the aqueous solubility data from experiments by different methods. [] For example

Assignment 2 Article Theoretical study on the diffusive transport of 2,4,6-trinitrotoluene in polymer-bonded explosive []
 * [Full Marks JCB]**

J Mol Model (2011) 17:3015–3019

DOI 10.1007/s00894-011-0977-8

Summary Exudation of small molecule plasticizers such as TNT is a problem for munitions system which would degrade the properties of PBXs. And the diffusion coefficient reported from other team could not go with the result which author’s team showed. The shelf life of PBSx could be easily estimated when the diffusion coefficient (D) of the TNT molecules was calculated. Fick’s second law can describe the migration of TNT in PBX. After a series of simulation and methods using Material Studio software, the next equation was showed. The diffusion coefficients at different temperature are shown below Using the data when temperature is 340K, there is a good accordance for experimental results and it proves that the diffusion coefficient (D) can be used as a parameter in the model of PBX. In high temperature range, the higher temperature is, the more free diffused molecules can be, the smaller activation energy of diffusion (Qs) is. In low temperature it is opposite. According to this equation The melting point of F2311 separated two zones in the present research. Below the temperature the activation energy is high and above the temperature the energy is low.

The main reason for two different slopes shown in the Arrhenjus plot is that F2311 binder’s transition occurs between 340K to 380K and migration of TNT is easy to happen in elastomeric state. Since the diffusion coefficient of TNT is very important to PBXs, this method which could exactly estimated the migration time of TNT can be used in the model for PBXs.

Assignment 1 Chemical Properties: 1-butanol

Melting Point -90 C, 183.15 K [|Wolfram Alpha] -89 C, 182.15 K [|Fisher Scientic] -88.6C, 181.75K [|CRC Handbook] 188K, 188K [|NIST] 89-90C, mean value 89.5C 182.65K [|Alfa Aesar]

Boiling Point 117C 390.15K [|Wolfram Alpha] 118C 391.15K [|Wikipedia] 117.6C 390.75K [|Fisher Scientic] 390.6K 390.6K [|NIST] 117.5C 390.65K [|Alfa Aesar]

Autoignition temperature 649F 615.93K [|Sigma-Aldrich] 340C 613.15K [|Wolfram Alpha] 345C 618.15K[| Inchem] 650F 616.48K [|Cameo Chemicals] 343C 616.15K [|Science Stuff]

Refractive Index 1.399 [|Wolfram Alpha] 1.3988 [|CRC Handbook] 1.3993 [|Merck] 1.3969[| Journal of Chemical and Engineering DATA] 1.3974 [|Journal of Thermal Analysis and Calorimetry]

Flash Point 35C 308.15K [|Wolfram Alpha] 29C 302.15K [|Inchem] 34C 307.15K [|Merck] 84F 302.04K [|Cameo Chemicals] 308K 308K[| Journal of Chemical Information and Modeling]