Table 5 The rigorously identified, data-fitting multiple linear regression (MLR) models establishing quantitative relationships between the five best temperature-eigenvalues-based graphical invariants and the selected physicochemical properties \(b_p\) and \(\Delta H^o_f\). Detailed statistics have also been delivered.

From: Novel temperature-based spectral topological indices for QSPR modeling of polyacenes in predicting physicochemical properties

Connection index

MLR model

Statistics

\(E(\mathscr {R}\mathscr {S}\mathscr {T})\)

\(V=0.9969E(\mathscr {R}\mathscr {S}\mathscr {T})-6.9664,~V=0.0201b_p-0.0067\Delta H^o_f\)

\(r=0.9969,~r^2=9938,~s= 0.1201\)

\(\rho (\mathscr {S}\mathscr {T})\)

\(V=0.9958\rho (\mathscr {S}\mathscr {T})-1.5806,~V=0.0064b_p-0.0005\Delta H^o_f\)

\(r=0.9958,~r^2=9916,~s= 0.0531\)

\(E_I(\mathscr {R}\mathscr {S}\mathscr {T})\)

\(V=0.9945E_I(\mathscr {R}\mathscr {S}\mathscr {T})-10.028,~V=0.0393b_p-0.0059\Delta H^o_f\)

\(r=0.9945,~r^2=989,~s=0.3530\)

\(E_I(\mathscr {H}\mathscr {T}_2)\)

\(V=0.9931E_I(\mathscr {H}\mathscr {T}_2)-1.9988,~V=0.0345b_p+0.0036\Delta H^o_f\)

\(r=0.9931,~r^2=9862,~s= 0.4011\)

\(E(\mathscr {R}\mathscr {R}\mathscr {P}\mathscr {T})\)

\(V=0.9922E(\mathscr {R}\mathscr {R}\mathscr {P}\mathscr {T})+1.8762,~V=0.0527b_p+0.0009\Delta H^o_f\)

\(r=0.9922,~r^2=9845,~s= 0.6226\)

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