Table 1.

Some thermodynamic and physico-chemical descriptors for all congeners

Descriptor	Parameter	References
1	Vicinal carbon atoms substitution pattern	8
2	Sasvol (solvent-accessible volume)	8
3	Vdwvol (van der Waals volume)	8
4	Symmetry of molecule	8
5	Maxq+ (the largest positive charge over the atoms in molecules)	8
6	Vapor pressure	8
7	Energy of HUMO (highest occupied molecular orbital)	8
8	Energy of LUMO (lowest unoccupied molecular orbital)	8
9	Molecular mass (Da)	8
10	Dipole moment of the molecule	15
11	Density (g/cm)	15
12	Retention time	15
13	Heat capacity	16
14	Standard enthalpy of formation	16
15	Specific polarizability of molecule	17
16	Molar refractivity (cm3)	17
17	Molar volume (cm3)	18
18	Log P	18
19	Surface tension (dyne/cm)	18