Table 6 Predicted values of physicochemical properties of PAHs from linear regression model with minimal RMSE:\(PO=7.67+0.317(SO)\).

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

83.581

40.786

235.49

32.675

12.954

100.226

73.633

47.461

Naphthalene

129.559

87.231

297.861

47.595

18.869

124.866

114.768

128.919

Phenanthrene

175.193

134.016

359.764

62.403

24.74

149.322

155.595

209.767

Anthracene

175.537

133.676

360.231

62.515

24.784

149.506

155.903

210.378

Pyrene

206.888

170.03

402.76

72.688

28.818

166.307

183.952

265.921

Benzo[a]anthracene

220.824

180.461

421.663

77.21

30.611

173.775

196.419

290.61

Chrysene

220.824

180.801

421.663

77.21

30.611

173.775

196.419

290.61

Benzo[a]pyrene

252.522

180.121

464.662

87.496

34.689

190.763

224.778

346.769

Dibenz[a,h]anthracene

231.276

192.918

435.841

80.601

31.955

179.377

205.77

309.127

Benzo[g,h,i]perylene

283.875

253.168

507.194

97.67

38.722

207.565

252.829

402.316

Pentalene

115.624

–

278.958

43.073

17.076

117.398

102.301

104.231

Indene

122.593

81.845

288.411

45.334

17.973

121.133

108.536

116.577

s-indacene

161.602

–

341.328

57.993

22.991

142.038

143.436

185.689

Biphenylene

160.913

123.584

340.392

57.769

22.903

141.669

142.819

184.467

Fluorene

168.224

128.63

350.31

60.141

23.843

145.587

149.36

197.42

Fluoranthene

206.544

170.369

402.292

72.576

28.773

166.123

183.643

265.31

Aceanthrylene

206.888

170.03

402.76

72.688

28.818

166.307

183.952

265.921

Acephenanthrylene

206.888

170.03

402.76

72.688

28.818

166.307

183.952

265.921

Naphthacene

221.513

196.278

422.599

77.434

30.699

174.145

197.036

291.832

Corannulene

259.488

230.279

474.112

89.756

35.585

194.496

231.011

359.111

Pentacene

276.372

235.148

497.015

95.235

37.757

203.544

246.116

389.023

Ovalene

424.257

408.334

697.624

143.223

56.783

282.796

378.423

651.025

Benzo[b]fluoranthene

252.177

217.155

464.194

87.384

34.644

190.578

224.47

346.158

Benzo[k]fluoranthene

252.177

217.155

464.194

87.384

34.644

190.578

224.47

346.158

Indeno[1,2,3-cd]pyrene

283.875

253.168

507.194

97.67

38.722

207.565

252.829

402.316

Benzo[e]pyrene

252.177

217.155

464.194

87.384

34.644

190.578

224.47

346.158

Perylene

252.177

217.155

464.194

87.384

34.644

190.578

224.47

346.158

Anthanthrene

284.22

252.828

507.662

97.782

38.767

207.75

253.138

402.927

Dibenz[a,c]anthracene

266.457

227.586

483.566

92.018

36.482

198.231

237.246

371.457

Dibenz[a,j]anthracene

231.276

192.918

435.841

80.601

31.955

179.377

205.77

309.127

Picene

266.457

227.586

483.566

92.018

36.482

198.23

237.246

371.457

Coronene

315.574

289.182

550.193

107.956

42.801

224.552

281.189

458.475

Dibenzo[a,h]pyrene

298.156

263.599

526.565

102.303

40.56

215.218

265.605

427.616

Dibenzo[a,i]pyrene

287.704

251.482

512.387

98.912

39.215

209.617

256.254

409.098

Dibenzo[a,l]pyrene

297.811

263.939

526.097

102.192

40.515

215.033

265.297

427.005

Rubicene

328.832

300.64

568.178

112.258

44.506

231.657

293.05

481.964

isochrysene

220.484

181.145

421.202

77.099

30.567

173.593

196.115

290.007

5-Methylchrysene

232.106

193.559

436.967

80.871

32.062

179.822

206.513

310.598

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