This tag is for questions looking for a single specific, or a small number of (citable) references.

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14
votes
1answer
125 views

Is Hexafluorocyclohexane the “Most Polar” Small Molecule?

Earlier this year, there was a lot of attention when all-cis 1,2,3,4,5,6-hexafluorocyclohexane was synthesized*: Notably, C&E News quoted the lead author: This compound is remarkable for ...
5
votes
1answer
81 views

A thorough benchmark of DFT functionals without dispersion corrections

So, I'm looking for a benchmark of DFT functionals not including dispersion corrections. Something similar to Grimme's and coworkers GMTKN30 database, but for benchmark calculations done without ...
1
vote
0answers
25 views

Where can I find simple reaction rate formula for catalytic partial oxidation of methane? [closed]

I have already found equations here but they are too complex (heterogeneous reaction). I need a simplified (and so approximated, limited to such case, but this doesn't matter...) network of equations ...
3
votes
0answers
28 views

Where can I obtain research material on the synthesis of polypyrrole?

I'm studying Chemistry at A-level and a large part of the course is a researcher paper that takes most of the year. Conductive polymers interest me. I'm struggling to find any surfeited researcher on ...
4
votes
1answer
96 views

Synthesis of Oxalyl Chloride without using Phosphorus

I have been synthesizing TCPO (for chemiluminescent reaction) using 2,4,6 trichlorophenol and oxalyl chloride. Since I am tired of paying for oxalyl chloride (and hazard class 3 shipping), I wish to ...
14
votes
0answers
132 views

Is there any experimental evidence for OClF5?

On page 88 and 89 of this document, the author laments that $\ce{OClF5}$ has still not been discovered. He says it would be "just about the ultimate possible storable oxidizer" (for rockets). (Note: ...
0
votes
0answers
29 views

Where can I find CAD blocks for lab glassware?

I want to draw a sketch of my apparatus for my report. I am conversant with the AutoCAD drafting software. Where can I download CAD blocks for commonly used labware items (like round bottom flask, ...
5
votes
2answers
129 views

data repository of organic compounds

Does there exist any data repository of chemical compound that gives the structure of the compounds with the help of coordinate geometry. It would be like each atom has a coordinate and the list of ...
2
votes
0answers
26 views

Graph of compounds/reactions used on the industrial scale

I'm looking for a machine-readable database describing industrially useful reactions in terms of inputs, outputs, and (possibly) catalyzers etc. for a large portion of, or (much more preferable) the ...
0
votes
1answer
21 views

What are some good references on conductometry as an analytical technique?

Non of the standard undergraduate textbooks in analytical chemistry (such as Skoog, Harris) discusses conductometry as an analytical technique. I wonder whether this technique is obsolete. Or is it ...
4
votes
1answer
60 views

Finding large databases of sphere packings

Part of my research is investigating sphere packings and their properties.I really would like a large database of sphere packings that I could investigate using a program I have written that tells me ...
3
votes
1answer
72 views

Carbohydrate configurations

I want to study several carbohydrates that includes but not limited to the following molecules: Glucose Galactose Mannose Fructose Tagatose Sorbose I know that for any carbohydrate, possible list ...
15
votes
5answers
2k views

Which substance has the highest temperature range between melting and boiling point

Which substances exist that are normally liquid and that will not freeze nor boil even at relatively low/high temperatures as compared to the freezing and boiling points of water? Or how can I ...
4
votes
1answer
85 views

What are good books about MO theory that don't require a lot of math background?

Are there any books about MO theory that explain the theory to a certain detail but don't rely on a lot of math background or explain the math within the book?
5
votes
3answers
202 views

InChIKey generation from InChI

I am trying to find some good resources to understand generation of InChIKeys from the InChI. There seems to be no resource available online. I have gone through the Wikipedia article for InChI, but ...
2
votes
1answer
30 views

Sodium by electrolysis through glass

In his 1926 thesis Robert Cady Burts describes the production of sodium by electrolysis of sodium nitrate through glass. I can't find much else on this method. Are there any modern descriptions of ...
1
vote
0answers
40 views

Permanganate Oxidation Process [closed]

I need articles where aryl ketones are converted using permanganate. Other articles which will lead to oxidation of aryl ketones to benzoic acid will also be helpful to me.
3
votes
1answer
37 views

Alcohol in the bloodstream modeled by differential equations

Does anyone know any good references which use partial differential equations to model the alcohol concentration in the bloodstream? I'm a mathematician, so I'm searching for a rigorous mathematical ...
4
votes
0answers
49 views

Free Web-Based Orbital Solver to look into the Walsh orbitals of a perturbed cyclopropane

There exists a free online orbital calculator. When I draw cyclopropane it plots three molecular orbitals, but unfortunately it doesn't use the Walsh orbitals. Are there any free online tools which ...
5
votes
1answer
934 views

Has a non-carbon-based form of life been discovered since 2010?

In 2010 NASA announced the discovery of microorganisms that, after being treated in laboratory, could keep growing only using arsenic, instead of the (though very small amount of) phosphate they also ...
3
votes
1answer
40 views

kWh of radioactive elements database?

I recently been studying different radioactive elements. The most difficult part is find the output of these elements in the form of kWh. Is there a database or chart of these elements' output? And ...
1
vote
1answer
36 views

Are there any free phosphorus-31 NMR spectral libraries?

I know that there are some sites like Sigma Aldrich and AIST for $\ce{^1H}$ NMR and $\ce{^13C}$ NMR, but was wondering if there were any free sites to compare $\ce{^31P}$ NMR spectra?
6
votes
2answers
90 views

Synthesis Challenge

I have been trying to make a monomer reached a dead end in the middle. A B C are the products I have made so far respective order. After reaching C I wanted to prepare 2 but could not find a way to ...
2
votes
0answers
42 views

What is the explanation of the odd even effect in liquid crystals?

What is the most accepted theory for explaining the odd even effect in liquid crystals? Can anyone explain and refer the corresponding paper?
7
votes
3answers
106 views

Is it wise to use ECPs on light atoms for electronic structure calculations?

So, I have a big organic molecule consisting of $\ce{H}$, $\ce{C}$, $\ce{O}$, and $\ce{N}$ atoms and the goal is to find its equilibrium geometry and US/Vis spectrum. The molecule is so big that I was ...
4
votes
3answers
137 views

What are some books, websites, etc. where I can find the detailed protocol for standardization of sodium thiosulfate with dichromate?

I am looking for a book or website such as "Vogel's Textbook of Quantitative Chemical Analysis" where I can find methods for analyzing/standardizing a particular species easily. I am not looking for ...
6
votes
1answer
39 views

What is the Ksp of Al(OH)3?

Top hits on google are: This site Aluminum hydroxide $\ce{Al(OH)_3}$ >> $ 1.3×10^{–33}$ and This site Aluminum hydroxide $\ce{Al(OH)_3}$ >> $ 3×10^{–34}$ which is one order of magnitude ...
2
votes
0answers
29 views

Reference request for the number of solvents around a solute

I want to know if there is a way to find number of solvent molecules that are directly embracing a solute molecule ( something like a reference or table that shows waters of hydration ). Particularly ...
1
vote
1answer
36 views

What fraction of hydrogen in air results in an explosive mixture?

I would like to know if there is documented evidence of the quantity of hydrogen to air that must be present in the mixture to risk explosion or flame.
5
votes
5answers
270 views

How can I calculate the charge distribution of a water molecule?

I would like to obtain the 3D charge density of a water molecule for plotting purposes (i.e. not necessarily super-accurate). I know this is a tough problem, but I'd like to give it a try. Since I'm ...
6
votes
1answer
139 views

UV/Vis spectroscopy transition reference

There are mainly fundamental transitions happening during excitation and UV/Vis spectroscopy (as n- > σ* ,π->π* ,n- > π ,..). I am looking for a good reference that shows these transitions for ...
3
votes
1answer
63 views

Reference for UV/Vis Spectroscopic Data request

I am looking for a complete reference of UV/Vis spectroscopic data for organic materials ( mostly interested in λmax ) . I have the CRC handbook but it only has data about some organic solvents in ...
2
votes
0answers
33 views

Ink / formulation chemistry: What lab requirements

Little open information can be found on the requirements of the manufacture, development and testing of gel and printing inks. It seems that most ink manufacturers have their own specific lab ...
1
vote
2answers
92 views

Equilibrium constants for lewis acids such as Ca2+

I need to calculate the theoretical $\mathrm{pH}$ in a $50~\mathrm{mL}$ water solution where $6.4\times10^{-4}~\mathrm{g}$ of $\ce{Ca^{2+}}$ is present. The reaction I base this on is the following ...
1
vote
1answer
40 views

Cohesive Energy Density table request

Quick question: Any one knows a resource for Cohesive Energy Density of some organic materials ? I am not looking for any specific molecule, actually I want to plan my project based on available ...
9
votes
2answers
108 views

Proper dash to use for negative charge

What type of dash does one use when indicating something like F$^{-}$? I assumed it was a minus, since you indicate positive charge with a +, but there is one professor I know who insists that it ...
3
votes
1answer
71 views

Which plastic type is used inside dishwashers?

We have a drinking bottle made partly from polypropylene that wraps when washed in a dishwasher. We would like to change the plastic type so that it can withstand in dishwasher. I know for a fact ...
5
votes
1answer
75 views

Rate constants for water exchange

Are rate constants for water exchange of transition metal aqua-complexes tabulated anywhere ? I haven't been able to find a resource which is anywhere near comprehensive.
17
votes
1answer
246 views

What would follow in the series sigma, pi and delta bonds?

I realise, that this question is a stretch, but I was wondering, how would a bonding orbital be called if it was formed from two $f_{x(x^2−3y^2)}$ or $f_{y(3x^2−y^2)}$ orbitals. Have there been any ...
4
votes
1answer
53 views

Is there a list of known rate laws for reactions?

I've been scouring the web for a website/pdf that lists reactions and their corresponding rate laws. Something like: \begin{align} \ce{A + B &-> C} & ...
5
votes
0answers
70 views

What is the most accepted explanation of aurophilicity?

Gold has a special property called aurophilicity. Inorganic chemistry by Huheey has some explanation, but that was not enough to clear the conception.
15
votes
2answers
257 views

Conductivity as a function of acid concentration

I have conducted an experiment measuring the conductivity of both hydrochloric acid and sulfuric acid in solution respectively, with varying concentration. Wikipedia as well as a question on the site ...
2
votes
3answers
61 views

Open data in chemistry?

I am a student in computer science, which is a field where sharing research data and source code is very very much recommended. I am looking for sites where data from chemistry experiments could be ...
2
votes
1answer
91 views

How strong is 2,4,6-trinitrobenzenesulfonic acid?

What is pKa or Hammett's function of 2,4,6-trinitrobenzenesulfonic acid? PubChem says 0.13 for pKa, but in what solvent? - I doubt it's a value for water. EDIT: If it is real value for water why ...
0
votes
0answers
34 views

How do I obtain PDF/ICDD/JCPDS?

I'm having trouble finding JCPDS of a material. I'm specifically looking for Na-titanate.
4
votes
1answer
114 views

Why is electronegativity increasing with oxidation state increase?

I may be a rudimentary fact or something really "not-that-hard-to-figure-out", but In inorganic chemistry it is common to consider a single value of the electronegativity to be valid for most ...
2
votes
2answers
153 views

Periodic table for printing

I there a Good Version of a printable Periodic table Which is minimalistic and gives necessary information only such as - At. Number Element Name At. weight Shell configuration color coding of ...
0
votes
1answer
53 views

In ionic solids such as NaCl, do the cations fill interstital holes in the cation's cubic close pack structure? [duplicate]

Are binary ionic solids like $\ce{NaCl}$ comprised of a cubic close packed structure of the anions with the cations filling interstital holes or do the cations and the anions contribute to the cubic ...
2
votes
2answers
1k views

Determine the Value and Units of the Rate Constant

Consider this initial-rate data at a certain temperature for the reaction described by $$\ce{2NOBr(g) \rightarrow 2NO(g) + Br2(g)}$$ ...
4
votes
1answer
109 views

Is there a pressure dependent function for freezing points of water and carbon dioxide?

I'm trying to determine whether or not certain compounds form solid ice at certain atmospheric pressures. These pressures vary significantly, from 0.001 atm to 800 atm. I understand that there is no ...