QSPR Models for Octane Number Prediction

Table 1

Training set of hydrocarbons with their molecular mass , hydration energy , boiling point , molar refractivity , octanol/water distribution coefficient , critical pressure , critical volume , critical temperature , the literature octane number ON(L), and the predicted octane number ON(P).

	Name									ON(L)	On(P)
1	Cyclopentane	70.10	2.30	335.71	23.01	2.28	45.35	257.50	533.09	101.60	101.60
2	Methylcyclopentane	84.10	2.60	353.52	27.55	2.48	38.39	312.50	549.30	89.30	81.72
3	Ethylcyclopentane	98.19	2.70	377.82	32.16	2.94	34.20	368.50	573.36	67.20	63.93
4	1,1-Dimethylcyclopentane	98.19	2.80	365.11	32.03	3.28	36.07	366.50	562.90	92.30	99.99
5	1,3-Dimethylcyclopentane	98.19	2.90	370.87	32.10	2.68	32.92	367.50	564.59	79.90	75.07
6	n-Propylcyclopentane	112.22	3.10	401.22	36.76	3.39	30.66	424.50	595.62	31.20	32.20
7	Isopropylcyclopentane	112.22	3.00	387.22	36.70	3.14	30.93	418.50	579.64	81.10	69.46
8	1-Methyl-2-ethylcyclopentane	112.22	2.90	394.53	36.70	3.14	29.57	423.50	587.41	57.60	64.33
9	1,1,3-Trimethylcyclopentane	112.22	3.10	382.16	36.58	3.48	31.07	421.50	577.52	81.70	93.91
10	1,2,3-Trimethylcyclopentane	112.22	3.00	387.77	36.65	2.89	28.54	422.50	579.05	89.20	81.07
11	Isobutylcyclopentane	126.24	3.33	410.26	41.30	3.60	27.88	474.50	601.33	33.40	42.51
12	1,1,2,4-Tetramethylcyclopentane	126.24	3.27	398.75	41.13	3.69	27.04	476.50	591.36	96.20	96.97
13	Methylpropane	58.12	2.77	276.39	20.15	1.92	39.36	253.50	433.76	102.10	103.79
14	n-Pentane	72.15	3.16	319.19	24.81	2.63	34.68	315.50	484.56	61.80	54.63
15	Methylbutane	72.15	3.04	303.37	24.76	2.38	35.01	309.50	464.67	93.00	88.61
16	n-Hexane	86.18	3.50	344.72	29.41	3.09	31.07	371.50	511.91	31.00	32.82
17	2-Methylpentane	86.18	3.35	329.44	29.36	2.83	31.35	365.50	493.31	73.40	70.56
18	3-Methylpentane	86.18	3.30	329.44	29.36	2.83	31.35	365.50	493.31	74.50	73.09
19	2,2-Dimethylbutane	86.18	3.22	319.21	29.23	3.18	31.74	360.50	486.30	91.80	99.13
20	2,3-Dimethylbutane	86.18	3.23	313.83	29.30	2.58	31.63	359.50	473.98	104.30	105.65
21	n-Heptane	100.20	3.86	369.34	34.01	3.54	28.00	427.50	537.33	0.00	10.17
22	2-Methylhexane	100.20	3.69	354.60	33.96	3.29	28.23	421.50	519.91	46.40	49.65
23	3-Methylhexane	100.20	3.62	354.60	33.96	3.29	28.23	421.50	519.91	52.00	53.19
24	2,2-Dimethylpentane	100.20	3.51	344.74	33.83	3.63	28.57	416.50	513.62	92.80	81.56
25	2,3-Dimethylpentane	100.20	3.46	339.54	33.90	3.04	28.48	415.50	501.81	91.10	91.74
26	2,4-Dimethylpentane	100.20	3.50	339.54	33.90	3.04	28.48	415.50	501.81	83.10	89.72
27	3,3-Dimethylpentane	100.20	3.41	344.74	33.83	3.63	28.57	416.50	513.62	80.80	86.62
28	2-Methylheptane	114.23	4.05	378.87	38.56	3.75	25.56	477.50	544.69	21.70	27.54
29	3-Methylheptane	114.23	3.97	378.87	38.56	3.75	25.56	477.50	544.69	26.80	31.59
30	4-Methylheptane	114.23	3.95	378.87	38.56	3.75	25.56	477.50	544.69	26.70	32.60
31	2,2-Dimethylhexane	115.24	3.83	369.36	38.43	4.09	25.85	472.50	539.01	72.50	62.86
32	2,3-Dimethylhexane	114.23	3.75	364.35	38.51	3.49	25.77	471.50	527.72	71.30	74.42
33	2,4-Dimethylhexane	128.26	4.15	388.25	43.11	3.95	23.43	527.50	551.88	65.20	51.35
34	2,5-Dimethylhexane	128.26	4.26	388.25	43.11	3.95	23.43	527.50	551.88	55.50	45.78
35	3,3-Dimethylhexane	128.26	4.04	369.36	38.43	4.09	25.85	472.50	539.01	75.50	70.74
36	3,4-Dimethylhexane	128.26	4.01	364.35	38.51	3.49	25.77	471.50	527.72	76.30	81.21
37	2-Methyl-3-ethylpentane	114.23	3.61	364.35	38.51	3.49	25.77	471.50	527.72	87.30	81.51
38	3-Methyl-3-ethylpentane	114.23	3.51	369.36	38.43	4.09	25.85	472.50	539.01	80.80	77.62
39	2,2,3-Trimethylpentane	114.23	3.58	354.62	38.38	3.84	26.06	466.50	521.58	109.60	104.84
40	2,3,4-Trimethylpentane	114.23	3.56	349.50	38.45	3.24	25.98	465.50	510.09	102.70	114.95