QSPR Models for Octane Number Prediction

Table 4

Cross-validation set of hydrocarbons with their molecular mass , hydration energy , boiling point , molar refractivity , octanol/water distribution coefficient , critical pressure , critical volume , critical temperature  , and the literature octane number ON.

	Name									ON(L)	On(P)
41	2,2-Dimethylheptane	128.26	4.22	393.07	43.03	4.55	23.50	528.50	562.65	50.30	37.89
42	Diethylpentane	128.26	3.57	393.07	43.03	4.55	23.50	528.50	562.65	84.00	72.38
43	2,2-Dimethyl-3-ethylpentane	128.26	3.72	378.89	42.98	4.29	23.68	522.50	546.31	112.10	95.75
44	2,4-Dimethyl-3-ethylpentane	128.26	3.68	373.95	43.05	3.70	23.61	521.50	535.33	105.30	107.98
45	2,2,3,3-Tetramethylpentane	128.26	3.65	369.38	42.86	4.64	23.94	517.50	540.70	116.80	120.77
46	3,3,4-Trimethylheptane	142.28	4.06	402.24	47.58	4.75	21.61	578.50	569.39	86.40	76.74
47	2,2,3,3-Tetramethylhexane	142.28	3.92	393.09	47.46	5.09	21.84	573.50	564.30	112.80	105.42
48	Cyclohexane	84.16	2.49	362.90	27.61	2.74	41.30	305.50	568.54	84.00	79.63
49	Methylcyclohexane	98.19	2.66	380.01	32.16	2.94	35.22	360.50	583.00	73.80	72.53
50	Ethylcyclohexane	112.22	2.89	403.32	36.76	3.40	31.53	416.50	604.85	46.50	46.35
51	1,1-Dimethylcyclohexane	112.22	2.92	391.13	36.63	3.74	33.18	414.50	595.58	87.30	88.32
52	1,2-Dimethylcyclohexane	112.22	2.83	396.66	36.70	3.14	30.39	415.50	596.67	80.90	70.98
53	1,3-Dimethylcyclohexane	112.22	2.93	396.66	36.70	3.14	30.39	415.50	596.67	69.30	65.67
54	1,4-Dimethylcyclohexane	112.22	2.83	396.66	36.70	3.14	30.39	415.50	596.67	67.70	70.98
55	n-Propylcyclohexane	126.24	3.19	425.73	41.36	3.85	28.38	472.50	625.08	17.80	18.71
56	Isopropylcyclohexane	126.24	2.99	412.33	41.30	3.60	28.63	466.50	610.27	62.80	61.85
57	1-Methyl-1-ethylcyclohexane	126.24	3.06	414.02	41.23	4.20	29.80	470.50	616.56	68.70	67.39
58	1,1,2-Trimethylcyclohexane	126.24	3.00	407.48	41.18	3.94	28.75	469.50	608.63	95.70	92.41
59	1,2,3-Trimethylcyclohexane	126.24	2.90	412.85	41.25	3.35	26.49	470.50	609.62	84.80	78.26
60	1,2,4-Trimethylcyclohexane	126.24	3.00	412.85	41.25	3.35	26.49	470.50	609.62	72.90	72.96
61	1,3,5-Trimethylcyclohexane	126.24	3.00	412.85	41.25	3.35	26.49	470.50	609.62	63.80	72.96
62	Isobutylcyclohexane	140.27	3.30	434.38	45.91	4.06	25.90	522.50	630.00	33.70	35.30
63	sec-Butylcyclohexane	140.27	3.20	434.38	45.91	4.06	25.90	522.50	630.00	51.00	40.60
64	1-Isopropyl-4-methylcyclohexane	140.20	3.10	428.08	45.85	3.80	25.05	521.50	622.54	67.30	69.11
65	1-Methyl-2-n-propylcyclohexane	140.20	3.40	441.10	45.91	4.06	24.85	527.50	636.66	29.90	20.11