Parameters and pairwise nearest and non-nearest neighbour interactions of substituents on the “centerpieces” for calculation of thermodynamic properties of substituted benzenes at 298.15 K (in kJ mol⁻¹).

Contribution	ΔfHom(g)a	ΔglHomb
Benzene	82.9	33.9
ΔH(H→CH3O)	−153.6	12.5
ΔH(H→CH3)	−32.8	4.2
ortho CH3O–CH3O	14.3	5.6
meta CH3O–CH3O	−0.5	0.8
para CH3O–CH3O	7.4	2.7
ortho CH3O–CH3	−3.1	−0.4
meta CH3O–CH3	0.9	2.2
para CH3O–CH3	4.5	2.7

^aValues were calculated as given in Tables S15 and S16.

^bValues were calculated as given in Tables S17 and S18.