29 Oct 2009

1. Comprehensive tutorials link on how to used web-based SciFinder was added to "resources" page.
2. Assignment # 3 {Done - AC 23 Nov 2009}:[Full Marks JCB]

Molecule of choice - Resveratrol

Resveratrol_molecule.JPG
CAS Registry Number:
501-36-0
CAS Name: 5-[(1E)-2-(4-hydroxyphenyl)ethenyl]-1,3-benzenediol
Additional Names: trans-resveratrol; (E)-5-(p-hydroxystyryl)resorcinol; 3,4',5-stilbenetriol; 3,5,4'-trihydroxystilbene
Molecular Formula: C14H12O3
Molecular Weight: 228.24

(image built with MOE 2008.10 software)






1. pKa

pKa1 = 8.01, pKa2 = 9.86, and pKa3 = 10.5 TakagaiAnalSci05 (found with the aid of SciFinder)
9.15 (pKa) Chemical Book MSDS
pKa1 = 8.8, pKa2 = 9.8, pKa3 = 11.4 LopezNicolasJAgricFoodChem08 (found with the aid of PubMed)
pKa values of 9.3, 10.0, and 10.6 DeakManatsheftefurChemie03 (found with the aid of SciFinder)
pKa1 = 6.4, pKa2 = 9.4, pKa3 = 10.5 StojanoviArchivesofBiochemandBiophys01 (found with the aid of Scirus)

2. Boiling point

449.1 °C at 760 mmHg ChemSpider predicted
489.3±45.0 °C Press: 760 Torr - Predicted properties from SciFinder - Calculated using Advanced Chemistry Development (ACD/Labs) Software V8.14 for Solaris (© 1994-2009 ACD/Labs) Copy_of_SciFinder_predicted_properties_for_Resveratrol.gif
449.1 °C at 760 mmHg LookChem (found with the aid of google)
Couldn't find any more references, therefore, added 2 other properties (Solubility #6 and UV/VIS Absorbance #7) instead.

3. Melting point

256~257 (˚C - assumed) Feida Bio-technology Co.Ltd (found with the aid of google)
253 to 255˚C Resveratrol Information and Resource Site (found with the aid of google)
257 - 259˚C HaArchivesofPharmaResearch09 (found with the aid of SciFinder)
253-255 (˚C - assumed) The Merck Index Resveratrol_Melting_Point_-_Merck_Index.JPG
260 (˚C - assumed) Chemical Book MSDS

4. Partition coefficient LogP

ACD/LogP: 3.14 ChemSpider predicted
CLogP: 2.833 HeynekampACSPub06 (found with the aid of SciFinder)
XLogP3-AA: 3.1 PubChem
3.14 Chemical Book MSDS
Octanol-Water LogP 3.139±0.343 HanekeReviewofToxicologicalLiterature
LogP(o/w) 3.697 3DMed
LogPow 2.8 SigmaAldrich MSDS
2.57 [Predicted by ALOGPS]; 3.316 [Predicted by PubChem via XLOGP]; 3.08 [MEYLAN,WM & HOWARD,PH (1995)] HMDB

5. Density

1.359 g/cm3 ChemSpider predicted
1.359±0.06 g/cm3 Temp: 20 °C Press: 760 Torr Predicted properties from SciFinder - Calculated using Advanced Chemistry Development (ACD/Labs) Software V8.14 for Solaris (© 1994-2009 ACD/Labs) Copy_of_SciFinder_predicted_properties_for_Resveratrol.gif
1.36 g/cm3 (20 C) Chemical Book MSDS
1.009384166 3DMed
1.41 g/cm3 (-30.15C) DOI (found with the aid of Beilstein)
1.359 g/cm3 LookChem

6. Solubility

0.023487 g/L in H2O (20C) DOI (found with the aid of Beilstein)
0.0522 g/L in H2O (25C) DOI (found with the aid of Beilstein)
0.03 g/L NationMasterEncyclopedia
100 mg/L in H2O (25 C) Chemical Book MSDS (0.1 g/L - converted)
Predicted in H2O: 0.0169 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 0.0688 mg/mL [Predicted by ALOGPS] HumanMetabolomeDatabase (0.0169 g/L and 0.0688 g/L - converted)

7. UV/VIS Absorbance

Liambda max 221nm, 310nm, 325nm DOI (found with the aid of Beilstein)
Liambda max 305nm, 320nm DIO (found with the aid of Beilstein)
Liambda max 237nm, 307nm, 322nm DOI (found with the aid of Beilstein)
Liambda max 310nm DOI (found with the aid of Beilstein)
Liambda max 306nm DOI (found with the aid of Beilstein)

28 Oct 2009

Links to completed assignments:
Assignment #1 [Full Marks JCB]
Assignment #2 [Full Marks JCB] [Great job on both - feel free to sign the AcaWiki entry and link back here or to any of your pages if you like JCB] - {Done! - AC 05 Nov 2005}

26 Oct 2009

1. Decided on the topic - my topic will be Liquid Chromatography under Ultra High Pressure.
2. For Assignment #1 will write a summary on the following paper: DIO Andre de Villiers, Francois Lestremau, Roman Szucs, Sylvie Gelebrat, Frank David, Pat Sandra(2006), Evaluation of ultra performance liquid chromatography. Part I. Possibilities and limitations, Journal of Chromatography A, 1127, p. 60-69.
This summary can be found on AcaWiki

24 Oct 2009

Made the last revision of Assignemnt #2.

22 Oct 2009

Completed Assignment #2 - A brief history of peer review in chemistry and its functions (question #5 on FAQ page).

18 Oct 2009

Added a comprehensive Analytical Chemistry database to the "resources" page under a new section "Analytical and Instrumentation" - Analytical Sciences Digital Library (ASDL) (as recommended by JCB on 27 Sep 2009 (#1)). [Thanks JCB]

15 Oct 2009

Started assignment #2: Provided a brief history of peer review in chemistry. Functions of the peer review are still to be entered.

08 Oct 2009

Attempted SciFinder scholar search, but was unable to view articles as it prompted to http://www.informaworld.com/smpp/ftinterface~content=a915582861~fulltext=713240930 where a user name and password were required. When entered SciFinder (also tried Drexel) log in credentials, an error with a message "username/password combination was not recognized" appeared. Do I need to register again to view articles? [you need to set up VPN to get access off Drexel campus - see on resources page JCB] -{This access was attempted from Drexel library: http://www.informaworld.com/smpp/content~db=all~content=a915582861 - AC 15Oct2009}

29 Sep 2009

I'd like to suggest a link to **Chemistry Guide** [Sure feel free to add it under the Web Page section JCB] - {done! - AC 05Oct2009}


27 Sep 2009

1. Explored databases and search engines on resources page. Resources are limited to inorganic/organic chemistry and don't include analytical (except SciFinder, of course). [Yes the databases tend to be molecule centric - if you find any good resources for analytical chem (for example I know there are wikis on mass spec) you can add them under a new section called "Analytical and Instrumentation" JCB] - {done! - AC 18Oct2009}
2. Signed up for MyNetResearch. [One approach here would be to contact some people on the network and bounce ideas for your project off them JCB]
3. I'm thinking of Oligonucleotides analysis as my topic (tentative). [Sure there are many interesting angles to that - if you are leaning towards analytical chem perhaps start listing modern ways of detecting and quantifying JCB]

26 Sep 2009

Downloaded ChemMobi iPod Application from the resources page. [Cool - let us know how it compares to the web browser version JCB]- {ChemMobi is good for a quick reference (structure, molformula, MW, suppliers, name synonyms, safety), but ChemSpider (web browser) has more comprehensive information (3D structure, predicted properties, spectra, images, etc.) - AC 05Oct2009}

25 Sep 2009

Due to unknown reason, my page created on 29 Sep 2009 was not found in the students page. Edited students page again to include my page with the link to Log. [Too many edits at the same time - try again. You can also get your page from the Manage Wiki link]

24 Sep 2009

1. Created wikispaces account (user name & password).
2. Joined getcheminfo.wikispaces
3. Added the following pages to getcheminfo: caltanna, Anna Caltabiano (caltanna), Anna Caltabiano Log (caltanna). caltanna page has to be deleted. [Done JCB]
4. Linked Anna Caltabiano (caltanna) page to students page on getcheminfo.
5. Linked Anna Caltabiano Log (caltanna) page to Anna Caltabiano (caltanna) page.