Journal of Theoretical Chemistry / 2014 / Article / Tab 1

Research Article

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).

NameON(L)On(P)

1Cyclopentane70.102.30335.7123.012.2845.35257.50533.09101.60101.60
2Methylcyclopentane84.102.60353.5227.552.4838.39312.50549.3089.3081.72
3Ethylcyclopentane98.192.70377.8232.162.9434.20368.50573.3667.2063.93
41,1-Dimethylcyclopentane98.192.80365.1132.033.2836.07366.50562.9092.3099.99
51,3-Dimethylcyclopentane98.192.90370.8732.102.6832.92367.50564.5979.9075.07
6n-Propylcyclopentane112.223.10401.2236.763.3930.66424.50595.6231.2032.20
7Isopropylcyclopentane112.223.00387.2236.703.1430.93418.50579.6481.1069.46
81-Methyl-2-ethylcyclopentane112.222.90394.5336.703.1429.57423.50587.4157.6064.33
91,1,3-Trimethylcyclopentane112.223.10382.1636.583.4831.07421.50577.5281.7093.91
101,2,3-Trimethylcyclopentane112.223.00387.7736.652.8928.54422.50579.0589.2081.07
11Isobutylcyclopentane126.243.33410.2641.303.6027.88474.50601.3333.4042.51
121,1,2,4-Tetramethylcyclopentane126.243.27398.7541.133.6927.04476.50591.3696.2096.97
13Methylpropane58.122.77276.3920.151.9239.36253.50433.76102.10103.79
14n-Pentane72.153.16319.1924.812.6334.68315.50484.5661.8054.63
15Methylbutane72.153.04303.3724.762.3835.01309.50464.6793.0088.61
16n-Hexane86.183.50344.7229.413.0931.07371.50511.9131.0032.82
172-Methylpentane86.183.35329.4429.362.8331.35365.50493.3173.4070.56
183-Methylpentane86.183.30329.4429.362.8331.35365.50493.3174.5073.09
192,2-Dimethylbutane86.183.22319.2129.233.1831.74360.50486.3091.8099.13
202,3-Dimethylbutane86.183.23313.8329.302.5831.63359.50473.98104.30105.65
21n-Heptane100.203.86369.3434.013.5428.00427.50537.330.0010.17
222-Methylhexane100.203.69354.6033.963.2928.23421.50519.9146.4049.65
233-Methylhexane100.203.62354.6033.963.2928.23421.50519.9152.0053.19
242,2-Dimethylpentane100.203.51344.7433.833.6328.57416.50513.6292.8081.56
252,3-Dimethylpentane100.203.46339.5433.903.0428.48415.50501.8191.1091.74
262,4-Dimethylpentane100.203.50339.5433.903.0428.48415.50501.8183.1089.72
273,3-Dimethylpentane100.203.41344.7433.833.6328.57416.50513.6280.8086.62
282-Methylheptane114.234.05378.8738.563.7525.56477.50544.6921.7027.54
293-Methylheptane114.233.97378.8738.563.7525.56477.50544.6926.8031.59
304-Methylheptane114.233.95378.8738.563.7525.56477.50544.6926.7032.60
312,2-Dimethylhexane115.243.83369.3638.434.0925.85472.50539.0172.5062.86
322,3-Dimethylhexane114.233.75364.3538.513.4925.77471.50527.7271.3074.42
332,4-Dimethylhexane128.264.15388.2543.113.9523.43527.50551.8865.2051.35
342,5-Dimethylhexane128.264.26388.2543.113.9523.43527.50551.8855.5045.78
353,3-Dimethylhexane128.264.04369.3638.434.0925.85472.50539.0175.5070.74
363,4-Dimethylhexane128.264.01364.3538.513.4925.77471.50527.7276.3081.21
372-Methyl-3-ethylpentane114.233.61364.3538.513.4925.77471.50527.7287.3081.51
383-Methyl-3-ethylpentane114.233.51369.3638.434.0925.85472.50539.0180.8077.62
392,2,3-Trimethylpentane114.233.58354.6238.383.8426.06466.50521.58109.60104.84
402,3,4-Trimethylpentane114.233.56349.5038.453.2425.98465.50510.09102.70114.95