Table 4.

Statistical correlation results obtained for cases V2/(i) and V6/(ii) for longest SMILES molecular chain (LoSMoC) and respectively for the cases V5/(i) and V2/(ii) for branching SMILES (BraS) selected compounds’ sets form Table 3 with respective molecules of Table 1 (detailed respective QSAR models dependencies on chemical reactivity parameters are provided in Supplementary Material—Table S1).

No.	A(x)	LoSMoC		BraS
		RCase V2/(i)	RCase V6/(ii)	RCase V5/(i)	RCase V2/(ii)
I1	A(logP)	0.36160241	0.43043863	0.45645057	0.51687516
I2	A(χ)	0.70875308	0.04142206	0.32832072	0.63329686
I3	A(η)	0.3850668	0.27082157	0.3694801	0.10466918
I4	A(π)	0.20001171	0.23419593	0.23910446	0.36217604
I5	A(ω)	0.0679732	0.21014	0.12316764	0.52996859
II1	A(logP, χ)	0.72462236	0.54711991	0.54563771	0.68322871
II2	A(logP, η)	0.53462981	0.45498598	0.58822038	0.78078563
II3	A(logP, π)	0.4587341	0.47447182	0.53086816	0.8624387
II4	A(logP, ω )	0.40635079	0.49281211	0.48406183	0.85830581
II5	A(χ, η)	0.72042921	0.34882836	0.44147923	0.65793015
II6	A(χ, π)	0.72662887	0.32861178	0.42540934	0.67176394
II7	A(χ, ω)	0.72663277	0.33323936	0.41607475	0.67165975
II8	A(η, π)	0.74023092	0.31232276	0.46816571	0.69205634
II9	A(η, ω)	0.74918964	0.3278778	0.47282745	0.6980058
II10	A(π, ω)	0.72422189	0.31072122	0.4687647	0.66987725
III1	A(logP, χ, η )	0.72946153	0.54741756	0.62478127	0.83591477
III2	A(logP, χ, π)	0.73229267	0.54735654	0.62197159	0.86508134
III3	A(logP, χ, ω)	0.73214282	0.5471543	0.61493693	0.86624574
III4	A(logP, η, π)	0.74609564	0.48854915	0.62416978	0.87096819
III5	A(logP, η, ω )	0.751297	0.51239927	0.63374038	0.86007179
III6	A(logP, π, ω)	0.72648755	0.52806785	0.65025857	0.86552207
III7	A(χ, η, π)	0.75053661	0.35028746	0.4752325	0.7019648
III8	A(χ, η, ω)	0.74939285	0.34885082	0.52544907	0.70077495
III9	A(χ, π, ω )	0.72663285	0.35789332	0.83429197	0.67179626
III10	A(η, π, ω)	0.74919138	0.33193549	0.47362344	0.70165085
V	A(logP, χ, η, π, ω)	0.7518008	0.64508095	0.94899619	0.87354213