Table 8 Predicted values of physicochemical properties of PAHs from linear regression model with minimal RMSE:\(PO=0.667(RSO)-0.074\).

From: Comparative study of Sombor index and its various versions using regression models for top priority polycyclic aromatic hydrocarbons

Name

MW

MP

BP

MR

PO

MV

FP

C

Benzene

74.106

19.185

215.831

28.325

11.228

91.381

59.676

44.552

Naphthalene

126.676

77.326

289.403

45.807

18.16

121.014

108.528

133.08

Phenanthrene

177.935

134.018

361.14

62.853

24.918

151.371

156.161

219.402

Anthracene

179.094

135.3

362.762

63.239

25.071

150.646

157.238

221.353

Pyrene

200.566

159.047

392.813

70.379

27.902

159.123

177.192

257.513

Benzo[a]anthracene

230.353

191.991

434.499

80.285

31.83

181.004

204.872

307.675

Chrysene

229.194

190.709

432.878

79.9

31.677

181.729

203.795

305.723

Benzo[a]pyrene

251.825

215.739

464.55

87.426

34.661

189.482

224.826

343.834

Dibenz[a,h]anthracene

281.612

248.682

506.237

97.331

38.588

211.362

252.506

393.996

Benzo[g,h,i]perylene

273.292

239.481

494.593

94.565

37.491

197.959

244.775

379.985

Pentalene

98.053

–

249.345

36.288

14.386

98.407

81.929

84.879

Indene

112.364

61.498

269.374

41.048

16.273

109.71

95.228

108.98

s-indacene

150.471

–

322.704

53.72

21.297

128.04

130.64

173.152

Biphenylene

148.148

101.074

319.453

52.94

20.991

129.491

128.481

169.24

Fluorene

163.623

118.19

341.111

58.094

23.031

140.068

142.862

195.301

Fluoranthene

199.407

157.766

391.191

69.994

27.75

159.848

176.115

255.561

Aceanthrylene

200.566

159.047

392.813

70.379

27.902

159.123

177.192

257.513

Acephenanthrylene

200.566

159.047

392.813

70.379

27.902

159.123

177.192

257.513

Naphthacene

231.517

193.278

436.128

80.672

31.983

180.278

205.954

309.635

Corannulene

237.508

199.905

444.514

82.665

32.773

172.52

211.522

319.725

Pentacene

295.25

263.766

525.324

101.867

40.387

216.613

265.18

416.963

Ovalene

391.285

369.979

659.726

133.804

53.049

252.298

354.423

578.689

Benzo[b]fluoranthene

250.661

214.451

462.921

87.039

34.508

190.207

223.744

341.874

Benzo[k]fluoranthene

251.825

215.739

464.55

87.426

34.661

189.482

224.826

343.834

Indeno[1,2,3-cd]pyrene

273.292

239.481

494.593

94.565

37.491

197.959

244.775

379.985

Benzo[e]pyrene

250.661

214.451

462.921

87.039

34.508

190.207

223.744

341.874

Perylene

250.661

214.451

462.921

87.039

34.508

190.207

223.744

341.874

Anthanthrene

274.456

240.768

496.222

94.952

37.645

197.233

245.856

381.945

Dibenz[a,c]anthracene

280.453

247.401

504.615

96.946

38.436

212.087

251.429

392.044

Dibenz[a,j]anthracene

281.612

248.682

506.237

97.331

38.588

211.362

252.506

393.996

Picene

280.453

247.401

504.615

96.946

38.436

212.087

251.429

392.044

Coronene

295.928

264.516

526.273

102.092

40.476

205.71

265.81

418.105

Dibenzo[a,h]pyrene

303.084

272.43

536.287

104.472

41.42

219.839

272.46

430.155

Dibenzo[a,i]pyrene

295.923

264.51

526.266

102.091

40.475

217.014

265.805

418.097

Dibenzo[a,l]pyrene

301.92

271.143

534.658

104.085

41.266

220.564

271.378

428.195

Rubicene

322.233

293.609

563.087

110.84

43.944

229.767

290.255

462.403

isochrysene

228.03

189.422

431.249

79.513

31.524

229.767

202.714

303.763

5-Methylchrysene

238.045

200.498

445.265

82.843

32.844

185.892

212.02

320.628

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