Table 3 Multivariate correlations of all temperature–eigenvalue–based topological indices with the test properties \(b_p\) and \(\Delta H^o_f\) for the 22 foundational PAHs.
Spectral index S | \(r(b_p,\Delta H^o_f;S)\) |
|---|---|
\(\rho (\mathscr {H}\mathscr {T}_1)\) | 0.8332 |
\(E(\mathscr {H}\mathscr {T}_1)\) | 0.8577 |
\(E_I(\mathscr {H}\mathscr {T}_1)\) | 0.8763 |
\(\rho (\mathscr {H}\mathscr {T}_2)\) | 0.6519 |
\(E(\mathscr {H}\mathscr {T}_2)\) | 0.6245 |
\(E_I(\mathscr {H}\mathscr {T}_2)\) | 0.9931 |
\(\rho (\mathscr {S}\mathscr {T})\) | 0.9958 |
\(E(\mathscr {S}\mathscr {T})\) | 0.9720 |
\(E_I(\mathscr {S}\mathscr {T})\) | 0.8499 |
\(\rho (\mathscr {P}\mathscr {T})\) | 0.9918 |
\(E(\mathscr {P}\mathscr {T})\) | 0.9421 |
\(E_I(\mathscr {P}\mathscr {T})\) | 0.3283 |
\(\rho (\mathscr {R}\mathscr {S}\mathscr {T})\) | 0.9512 |
\(E(\mathscr {R}\mathscr {S}\mathscr {T})\) | 0.9969 |
\(E_I(\mathscr {R}\mathscr {S}\mathscr {T})\) | 0.9945 |
\(\rho (\mathscr {R}\mathscr {P}\mathscr {T})\) | 0.9271 |
\(E(\mathscr {R}\mathscr {P}\mathscr {T})\) | 0.6421 |
\(E_I(\mathscr {R}\mathscr {P}\mathscr {T})\) | 0.9900 |
\(\rho (\mathscr {F}\mathscr {T})\) | 0.8404 |
\(E(\mathscr {F}\mathscr {T})\) | 0.8678 |
\(E_I(\mathscr {F}\mathscr {T})\) | 0.9853 |
\(\rho (\mathscr {A}\mathscr {G}\mathscr {T})\) | 0.8292 |
\(E(\mathscr {A}\mathscr {G}\mathscr {T})\) | 0.8524 |
\(E_I(\mathscr {A}\mathscr {G}\mathscr {T})\) | 0.9918 |
\(\rho (\mathscr {T}\mathscr {A}\mathscr {B}\mathscr {C})\) | 0.9914 |
\(E(\mathscr {T}\mathscr {A}\mathscr {B}\mathscr {C})\) | 0.9388 |
\(E_I(\mathscr {T}\mathscr {A}\mathscr {B}\mathscr {C})\) | 0.2769 |
\(\rho (\mathscr {T}\mathscr {H})\) | 0.9913 |
\(E(\mathscr {T}\mathscr {H})\) | 0.9416 |
\(E_I(\mathscr {T}\mathscr {H})\) | 0.3289 |
\(\rho (\mathscr {T}\mathscr {S}\mathscr {O})\) | 0.9377 |
\(E(\mathscr {T}\mathscr {S}\mathscr {O})\) | 0.6773 |
\(E_I(\mathscr {T}\mathscr {S}\mathscr {O})\) | 0.9846 |
\(\rho (m\mathscr {T}\mathscr {S}\mathscr {O})\) | 0.9909 |
\(E(m\mathscr {T}\mathscr {S}\mathscr {O})\) | 0.9411 |
\(E_I(m\mathscr {T}\mathscr {S}\mathscr {O})\) | 0.4067 |
\(\rho (\mathscr {R}\mathscr {R}\mathscr {P}\mathscr {T})\) | 0.9311 |
\(E(\mathscr {R}\mathscr {R}\mathscr {P}\mathscr {T})\) | 0.9922 |
\(E_I(\mathscr {R}\mathscr {R}\mathscr {P}\mathscr {T})\) | 0.9871 |
\(\rho (\mathscr {G}\mathscr {A}\mathscr {T})\) | 0.9188 |
\(E(\mathscr {G}\mathscr {A}\mathscr {T})\) | 0.9916 |
\(E_I(\mathscr {G}\mathscr {A}\mathscr {T})\) | 0.9916 |
