xirrus simulation matters - order material properties

Substance definition: »?

You have three possibilities to identify the substance:

Input of an unambiguous chemical name
Specification of a SMILES-String, a line notation for chemical formulas
Draw a chemical structure in the formula editor

Unambiguous chemical name:

Whenever possible, please use the systematic chemical nomenclature according to IUPAC (as e.g. 2,3,4-Trimethylhexane) or a distinct trivial name (e.g. Norbornane) so we can clearly identify the component. Descriptions according to INCI, as they are used for cosmetic ingredients can also be used.

Please avoid trivial names, rarely used descriptions or abbreviations.

SMILES-String entry:

If you do not know the SMILES string or the chemical name, you can sketch the molecular structure in the molecular editor. Simply draw the molecule in the embedded editor for each component. On closing the editor, the SMILES string will be created automatically and filled in the appropriate field.

Polymers

For polymers, draw the monomeric unit and give the replication of the unit on both sides by attaching the special atom type R. This works by selecting the end atom with the selection tool or lasso, such that the end atom is selected only. The pseudo-atom R is found in the menu atoms, under pseudo-atoms.
The SMILES String will contain * (and possibly a mass, which can be ignored) for the placeholder atom. Do not forget to define the degree of polymerization in the field for the name of the component.

Biopolymers (peptides and genetic fragments) are well suited for this type of simulation, but long sequences would be out of range of the scope of this online order. If you have special questions about interactions or properties of biopolymers, please feel free to contact us directly and have your case analyzed individually.

Add component

For further components, click the appropriate link and proceed in the same way. Additionally, you have to provide either the molar ratio compared to other components in integer units, as you would prefer for chemical reactions. As an alternative, simply declare the percentages of masses, such that the sum will be 100%.

Be aware that we cannot process components below 1% of mass fraction.

Unambiguous chemical name:
or SMILES-string:

→launch formula editor

Please accept the digital signature by Stefan Kuhn from JChemPaint, so that the editor applet will be started.

If you do not know what chirality means, just choose "no".

Please state whether we should take into account chirality (handedness, enantiomorphology). In general, this leads to a more complex calculation. Consideration of chirality is meaningful only if at least one component is chiral. Please see our recommendations in the following table.

components chirality not considered chirality considered

one achiral component The component will be simulated as a pure compound. The component will be simulated as a pure compound. There is no difference to the neglect of chirality. This choice is not meaningful.
one chiral component The component will be simulated as an enantiomerically pure compound. The calculated properties will be identical to those of its enantiomer. The component will be simulated as racemic mixture. This can make differences to the enantiomerically pure compound.
one chiral component with several chirality centers Neglect of chirality does not seem appropriate with several stereo centers. The component will be simulated as enantiomerically pure compound, exactly as you specified it. Please make sure that you describe the stereo chemistry precisely (with stereochemical descriptors or chiral SMILES).
several chiral components Neclect of chirality does not seem appropriate with several stereo centers. The components will be simulated as a mixture of enantiomerically pure compounds, exactly as you specify them. Please make sure that you describe the stereo chemistry precisely (with stereochemical descriptors or chiral SMILES).

Environmental conditions: »?

Desired properties: »?

Desired properties

The available properties are calculated by physical-chemical methods from the chosen components and environmental conditions by computer simulation. Our analysis does not use measured data or databases, it is based on the relationship of atomic and macroscopic scale, which are interconnected by th laws of statistical thermodynamics.

We deliver results in the following units:

property calculated unit / corresponding units

density in [kg/m³]

viscosity (shear viscosity) in [N·s/m²]

heat capacity in [kJ/mol/K]

thermal conductivity in [kJ/m/K/s]

diffusion coefficient (per component) in [cm²/s]

compressibility /
elasticity modulus in [kJ/mol/l]
in [kN/mm²]

Adressing

The reason for collecting data is declared in the title of the form. Detailed feedback enables us to improve the quality of our services. All data are solely used internally and are never disclosed to third parties.