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Where:
q is the number of edges in the molecular graph.
m= (q-n+1) is the cyclomatic number of molecular graph.
n is the number of atoms in the molecular graph.
S
i
is the sum of all entries in the i
th
row (or column) of the topological distance matrix of the molecule. The distance
matrix stores the shortest path between all pairs of atoms.
Boiling point
The boiling point is report in Kelvin.
A solution boils at a slightly higher temperature than the pure solvent. The change in boiling point is calculated using
the formula:
Where K
b
is the molal boiling point constant, m is the concentration of the solute expressed as molality, and DT
b
is the
change in temperature.
Cluster count
Is the number of paths of a given length in the distance matrix.
Connolly accessible area
This is the locus of the center of a spherical probe (representing the solvent) as it is rolled over the molecular model.
Connolly molecular surface area
The contact surface created when a spherical probe (representing the solvent) is rolled over the molecular model.
Units Angstroms
2
.
Connolly solvent accessible surface area
The locus of the center of a spherical probe (representing the solvent) as it is rolled over the molecular model. Units
Angstroms
2
.
Connolly solvent excluded volume
This is the volume of space bounded by the solvent accessible molecular surface.
Critical pressure
Reported in bars, this is the least applied pressure required at the critical temperature to liquefy a gas.
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