Table 1.

Semi-Empirical Electrotopological Indices (I_SET), calculated values for Log P using Atomic-Contribution Methods (Ghose/Crippen and AlogP), Fragmental Method (ClogP), Topological indices (MlogP and I_SET) and experimental Log P values (Log P_exp) for the studied set of compounds.

No.	Class of compounds	ISET	ISET Log P	Ghose/Crippen Log P	AlogP	ClogP	MlogP	Log Pexp
Hydrocarbon
01	Ethane	1.9981	1.88	1.30	1.28	1.38	1.76	1.81
02	Propane	2.8148	2.40	1.69	1.74	1.84	2.28	2.36
03	N-Butane	3.6343	2.91	2.09	2.20	2.31	2.73	2.89
04	N-Pentane	4.4457	3.43	2.49	2.65	2.77	3.14	3.39
05	N-Hexane	5.2622	3.95	2.88	3.11	3.23	3.52	4.00
06	N-Heptane	6.0787	4.46	3.28	3.57	3.70	3.87	4.50
07	N-Octane	6.8952	4.98	3.67	4.02	4.16	4.20	5.15
08	N-Nonane	7.7117	5.49	4.07	4.48	4.63	4.52	5.65
09	N-Decane	8.5282	6.01	4.47	4.93	5.09	4.82	6.25
10	N-Undecane	9.3447	6.53	4.86	5.39	5.55	5.11	6.54
11	N-Dodecane	10.1612	7.04	5.26	5.85	6.02	5.40	6.80
12	N-Tridecane	10.9777	7.56	5.66	6.30	6.48	5.67	7.50
13	N-Tetradecane	11.7942	8.08	6.05	6.76	6.95	5.93	8.00
14	2-Methylpropane	3.5421	2.86	2.02	1.99	2.18	2.73	2.76
15	3-Methylheptane	6.7641	4.89	3.61	3.36	4.04	3.87
16	2.4-Dimethylpentane	5.8455	4.31	3.15	3.16	3.45	3.87
17	Ethene	2.0294	1.20	1.13	0.95	1.15	0.70	1.13
18	Propene	2.8082	1.74	1.48	1.35	1.55	1.22	1.77
19	1-Butene	3.5848	2.28	1.87	1.81	2.01	1.67	2.40
20	1-Pentene	4.3996	2.84	2.27	2.26	2.48	2.08	2.80
21	1-Hexene	5.2140	3.40	2.67	2.72	2.94	2.46	3.40
22	1-Heptene	6.0305	3.96	3.06	3.17	3.40	2.81	3.99
23	1-Octene	6.8606	4.53	3.46	3.63	3.87	3.15	4.57
24	E-2-Octene	6.7939	4.49	3.41	3.58	3.80	3.15	4.44
25	2-Ethylhexene	6.5614	4.33	3.22	3.57	3.35	3.15	4.31
Aldehyde
01	Acetaldehyde	3.3967	−0.23	−0.58	−0.18	0.43	−0.32	−0.22
02	Propionaldehyde	4.1866	0.27	0.05	0.48	0.89	0.20	0.30
03	Butyraldehyde	5.0052	0.79	0.44	0.94	1.36	0.65	0.83
04	Hexanal	6.6508	1.85	1.24	1.85	2.28	1.44	1.89
05	Heptanal	7.4709	2.38	1.63	2.31	2.75	1.79	2.42
06	Octanal	8.2859	2.89	2.03	2.77	3.21	3.04	2.90
07	2-Methyl-1-Propanal	5.6519	0.73	0.61	0.95	1.23	0.65	0.77
08	E-2-Butenal	3.8057	0.60	0.52	0.92	1.00	0.55	0.52
09	E-2-Hexenal	5.4466	1.68	1.32	1.83	1.93	1.34	1.58
Ketone
01	Acetone	4.0158	−0.08	0.38	−0.24	0.74	0.20	−0.24
02	2-Butanone	4.5952	0.30	1.01	0.42	1.21	0.65	0.29
03	2-Pentanone	5.3987	0.84	1.40	0.88	1.67	1.06	0.91
04	2-Hexanone	6.1987	1.38	1.80	1.34	2.14	1.44	1.38
05	2-Heptanone	7.0080	1.92	2.20	1.79	2.60	1.79	1.98
06	2-Octanone	7.8306	2.48	2.59	2.25	3.06	2.13	2.37
07	2-Nonanone	8.6458	3.02	2.99	2.70	3.53	3.36	3.14
08	2-Decanone	9.4583	3.57	3.39	3.16	3.99	3.66	3.73
09	2-Undecanone	10.2706	4.11	3.78	3.62	4.46	3.95	4.09
10	2-Dodecanone	11.0872	4.66	4.18	4.07	4.92	4.23	4.55
11	3-Pentanone	5.3900	0.84	1.64	1.09	1.67	1.06	0.99
12	3-Methyl-2-Butanone	5.2258	0.73	1.57	0.88	1.55	1.06	0.84
13	4-Methyl-2-Pentanone	6.0484	1.28	1.73	1.13	2.01	1.44	1.31
14	5-Nonanone	8.5885	2.98	3.22	2.91	3.53	2.45	2.88
15	3-Hexanone	6.1931	1.37	2.03	1.55	2.14	1.44	1.45
16	2.2 -Dimethyl-3 Butanone	5.8039	1.11	2.24	1.30	2.06	1.44	1.20
17	5-Methyl-2-Hexanone	6.8815	1.84	2.13	1.59	2.48	1.79	1.88
18	5-Methyl-2-Octanone	8.5182	2.94	2.92	2.50	3.40	2.45	2.92
19	2.2.4.4-Tretramethyl-3-3-Pentanone	7.7789	2.44	4.09	2.85	2.05	2.45	3.00
20	3-Methyl-2-Pentanone	6.0746	1.30	1.97	1.34	2.01	1.44
21	4-Methyl-3-Pentanone	6.0227	1.26	2.20	1.55	2.01	1.44
22	4-Heptanone	7.0130	1.93	2.43	2.00	2.60	1.79
23	2.4-Dimethyl-3-Pentanone	6.6629	1.69	2.76	2.02	2.35	1.79
Ester
01	Methyl Acetate	5.2056	0.20	−0.14	0.02	0.48	0.13	0.18
02	Ethyl Acetate	5.9566	0.72	0.21	0.37	0.91	0.59	0.73
03	2-Methylbutyl Acetate	8.1580	2.23	1.47	1.67	2.18	1.73	2.29
04	Propyl Acetate	6.8215	1.31	0.67	0.89	1.38	1.00	1.24
05	Butyl Acetate	7.6480	1.88	1.07	1.35	1.84	1.37	1.82
06	3-Methylbutyl Acetate	8.1012	2.19	1.40	1.60	2.18	1.73	2.25
07	Propyl Butyrate	8.3084	2.34	1.70	2.02	2.31	1.73	2.15
08	Methyl Propionate	5.9612	0.72	0.49	0.69	0.94	0.59	0.82
09	Propyl Formate	6.0387	0.77	0.47	0.85	1.11	0.59	0.83
10	Isobutyl Isobutyrate	8.5664	2.51	2.27	2.34	2.52	2.06	2.48
11	Isopentyl Isovalerate	9.9907	3.50	2.76	2.89	3.45	2.68	3.62
12	Methyl Butyrate	6.7703	1.27	0.89	1.14	1.41	1.00	1.29
13	Methyl Isopentanoate	7.2346	1.60	1.22	1.40	1.75	1.37	1.82
14	Methyl Decanoate	11.7131	4.55	3.37	3.88	4.19	3.88	4.41
15	Ethyl Formate	5.21385	0.20	0.0	0.32	0.64	0.13
16	Isopropyl Acetate	6.3210	0.97	0.62	0.75	1.32	1.00
17	Isobutyl Acetate	4.2872	1.69	1.08	1.21	1.72	1.37
18	Ethyl Butyrate	7.5262	1.80	1.23	1.49	1.84	1.37
19	Ethyl Valerate	8.3037	2.33	1.63	1.95	2.31	1.73
20	Ethyl Hexanoate	9.1100	2.89	2.02	2.40	2.77	2.06
21	Ethyl Heptanoate	9.9322	3.46	2.42	2.86	3.23	2.38
22	Ethyl Octanoate	10.7424	4.02	2.82	3.32	3.7	3.59
23	Ethyl Nonanoate	11.5522	4.58	3.21	3.77	4.16	3.88
24	Ethyl Decanoate	12.3802	5.15	3.61	4.23	4.43	4.16
Alcohol
01	Ethanol	5.0258	−0.03	0.08	−0.01	0.43	−0.17	−0.31
02	1-Propanol	5.8387	0.48	0.55	0.51	0.89	0.35	0.34
03	1-Butanol	6.6371	0.99	0.94	0.97	1.35	0.80	0.84
04	1-Pentanol	7.4533	1.51	1.34	1.43	1.82	1.21	1.40
05	1-hexanol	8.2626	2.03	1.73	1.88	2.28	1.59	2.03
06	1-Heptanol	9.0808	2.55	2.13	2.34	2.74	1.94	2.34
07	1-Octanol	9.8913	3.07	2.53	2.80	3.21	3.19	3.15
08	1-Nonanol	10.7101	3.60	2.92	3.25	3.67	3.50	3.57
09	1-Decanol	11.5199	4.11	3.32	3.71	4.14	3.81	4.01
10	1-Dodecanol	13.1499	5.15	4.11	4.62	5.07	4.38	5.13
11	1-Tetradecanol	14.7791	6.20	4.91	5.53	5.99	4.91	6.11
12	1-Pentadecanol	15.5986	6.72	5.30	5.99	6.46	5.17	6.64
13	1-Hexadecanol	16.4091	7.24	5.70	6.45	6.92	5.42	7.17
14	1-octadecanol	18.039	8.28	6.49	7.36	7.85	5.90	8.22
15	2-Propanol	5.1764	0.061	0.49	0.37	0.83	0.35	0.05
16	2-Butanol	6.1384	0.67	0.96	0.89	1.29	0.80	0.61
17	2-pentanol	6.8713	1.14	1.36	1.35	1.76	1.21	1.14
18	2-Hexanol	7.6936	1.67	1.75	1.80	2.22	1.59	1.61
19	2-Heptanol	8.5136	2.19	2.15	2.26	2.68	1.94	2.31
20	2-Octanol	9.3313	2.71	2.54	2.72	3.15	2.27	2.84
21	2-Nonanol	10.1490	3.24	2.94	3.17	3.61	3.50	3.36
22	3-Pentanol	6.9241	1.17	1.43	1.42	1.76	1.21	1.14
23	3-hexanol	7.7334	1.69	1.82	1.87	2.22	1.59	1.61
24	3-Heptanol	8.5339	2.20	2.22	2.33	2.68	1.94	2.31
25	3-Nonanol	10.1594	3.24	3.01	3.24	3.61	2.59	3.36
26	4-Heptanol	8.4277	2.14	2.22	2.33	2.68	1.94	2.31
27	4-Nonanol	10.0707	3.19	3.01	3.24	3.61	2.59	3.36
28	5-Nonanol	10.0579	3.18	3.01	3.24	3.61	2.59	3.36
29	2-Methyl-1-propanol	6.7118	1.04	1.34	0.83	1.23	0.80	0.65
30	2-Methyl-1-pentanol	8.0889	1.92	1.74	1.75	2.16	1.59	1.78
31	2-Methyl-2-propanol	5.6439	0.36	0.57	0.57	0.98	0.80	0.37
32	2-Methyl-2-butanol	6.4088	0.85	1.04	1.10	1.44	1.21	0.89
33	2-Methyl-2-pentanol	7.2184	1.36	1.43	1.55	1.91	1.59	1.39
34	2-Methyl-2-hexanol	8.0185	1.87	1.83	2.01	2.37	1.94	1.84
35	2-Methyl-3-pentanol	7.6238	1.62	1.83	1.74	2.10	1.59	1.67
36	3-Methyl-1-butanol	7.3289	1.43	1.27	1.22	1.69	1.21	1.42
37	3-Methyl-2-butanol	6.7223	1.05	1.36	1.21	1.63	1.21	1.14
38	3-Methyl-2-pentanol	7.5616	1.58	1.76	1.67	2.10	1.59	1.67
39	3-Methyl-3-pentanol	7.1923	1.35	1.51	1.62	1.91	1.59	1.39
40	3-Methyl-3-hexanol	7.9993	1.86	1.90	2.08	2.37	1.94	1.87
41	4-Methyl-1-pentanol	8.1457	1.96	1.67	1.68	2.16	1.59	1.78
42	4-Methyl-2-pentanol	7.5971	1.60	1.69	1.60	2.10	1.59	1.67
43	5-Methyl-2-hexanol	8.4042	2.12	2.08	2.06	2.56	1.94	2.19
44	2-Ethyl-1-butanol	8.0637	1.90	1.74	1.75	2.16	1.59	1.78
45	2-Ethyl-1-hexanol	9.6883	2.94	2.53	2.66	3.08	2.27	2.84
46	3-Ethyl-3-pentanol	7.9941	1.86	1.97	2.14	2.37	1.94	1.87
47	2.2-Dimethyl-1-propanol	6.8319	1.11	1.45	1.11	1.74	1.21	1.36
48	2.2-Dimethyl-1-butanol	7.6225	1.62	1.85	1.56	2.21	1.59	1.57
49	2.2-Dimethyl-1-pentanol	8.0200	1.87	2.25	2.02	2.67	1.94	2.39
50	2.2-Dimethyl-3-pentanol	7.9220	1.81	2.34	2.01	2.61	1.94	2.27
51	2.3-Dimethyl-1-butanol	7.7752	1.72	1.68	1.54	2.03	1.59	1.17
52	2.3-Dimethyl-2-butanol	7.1113	1.29	1.44	1.42	1.78	1.59	1.17
53	2.3-Dimethyl-2-pentanol	7.9254	1.81	1.84	1.87	2.25	1.94	2.27
54	2.4-Dimethyl-1-pentanol	8.7738	2.36	2.07	2.00	2.50	1.94	2.19
55	2.4-Dimethyl-2-pentanol	7.7712	1.727	1.76	1.80	2.25	1.94	1.67
56	2.4-Dimethyl-3-pentanol	8.0997	1.93	2.23	2.05	2.44	1.94	2.31
57	2.6-Dimethyl-4-heptanol	9.8577	3.05	2.88	2.83	3.36	2.59	3.13
58	3.3-Dimethyl-1-butanol	7.3456	1.44	1.71	1.43	2.21	1.59	1.57
59	3.3-Dimethyl-2-butanol	7.2531	1.38	1.87	1.49	2.15	1.59	1.19
60	2.2.3-Trimethyl-3-pentanol	8.2383	2.01	2.41	2.21	2.76	2.27	1.99