Table 2 The dataset comprises experimental values of \(b_p\) and \(\Delta H^o_f\) for 22 lower PAHs, together with their first hyper-temperature spectral radius, energy, Estrada index, and second hyper-temperature spectral radius.

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

Molecule

\(b_p\)

\(\Delta H^o_f\)

\(\rho (\mathscr {H}\mathscr {T}_1)\)

\(E(\mathscr {H}\mathscr {T}_1)\)

\(EE(\mathscr {H}\mathscr {T}_1)\)

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

Benzene

80.1

75.2

2

8

13.6967

0.125

Naphthalene

218

141

1.1336

4.8797

11.9129

0.0403

Phenanthrene

338

202.7

0.5738

3.2991

14.5865

0.0095

Anthracene

340

222.6

0.5179

3.2757

14.5579

0.0073

Chrysene

431

271.1

0.3311

2.4715

18.25

0.003

Benzo[a]anthracene

425

277.1

0.316

2.4619

18.2426

0.0028

Triphenylene

429

275.1

0.3529

2.484

18.2574

0.0033

Tetracene

440

310.5

0.2918

2.4473

18.2352

0.0022

Benzo[a]pyrene

496

296

0.2901

2.3286

20.1992

0.0022

Benzo[e]pyrene

493

289.9

0.2798

2.318

20.1949

0.0021

Perylene

497

319.2

0.2885

2.3241

20.1992

0.0022

Anthanthrene

547

323

0.2348

2.1694

22.1526

0.0014

Benzo[ghi]perylene

542

301.2

0.241

2.1795

22.1553

0.0015

Dibenzo[a,c]anthracene

535

348

0.2216

1.974

22.1286

0.0013

Dibenzo[a,h]anthracene

535

335

0.2032

1.9672

22.1258

0.0011

Dibenzo[a,j]anthracene

531

336.3

0.2036

1.9671

22.1258

0.0011

Picene

519

336.9

0.213

1.972

22.1286

0.0012

Coronene

590

296.7

0.203

2.0434

24.1226

0.001

Dibenzo(a,h)pyrene

596

375.6

0.1876

1.8691

24.1047

0.0009

Dibenzo(a,i)pyrene

594

366

0.1876

1.8703

24.1047

0.0009

Dibenzo(a,l)pyrene

595

393.3

0.196

1.8751

24.1065

0.001

Pyrene

393

221.3

0.4615

3.0449

16.4276

0.0058

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