Journal of Theoretical Chemistry / 2014 / Article / Tab 4

Research Article

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.

NameON(L)On(P)

412,2-Dimethylheptane128.264.22393.0743.034.5523.50528.50562.6550.3037.89
42Diethylpentane128.263.57393.0743.034.5523.50528.50562.6584.0072.38
432,2-Dimethyl-3-ethylpentane128.263.72378.8942.984.2923.68522.50546.31112.1095.75
442,4-Dimethyl-3-ethylpentane128.263.68373.9543.053.7023.61521.50535.33105.30107.98
452,2,3,3-Tetramethylpentane128.263.65369.3842.864.6423.94517.50540.70116.80120.77
463,3,4-Trimethylheptane142.284.06402.2447.584.7521.61578.50569.3986.4076.74
472,2,3,3-Tetramethylhexane142.283.92393.0947.465.0921.84573.50564.30112.80105.42
48Cyclohexane84.162.49362.9027.612.7441.30305.50568.5484.0079.63
49Methylcyclohexane98.192.66380.0132.162.9435.22360.50583.0073.8072.53
50Ethylcyclohexane112.222.89403.3236.763.4031.53416.50604.8546.5046.35
511,1-Dimethylcyclohexane112.222.92391.1336.633.7433.18414.50595.5887.3088.32
521,2-Dimethylcyclohexane112.222.83396.6636.703.1430.39415.50596.6780.9070.98
531,3-Dimethylcyclohexane112.222.93396.6636.703.1430.39415.50596.6769.3065.67
541,4-Dimethylcyclohexane112.222.83396.6636.703.1430.39415.50596.6767.7070.98
55n-Propylcyclohexane126.243.19425.7341.363.8528.38472.50625.0817.8018.71
56Isopropylcyclohexane126.242.99412.3341.303.6028.63466.50610.2762.8061.85
571-Methyl-1-ethylcyclohexane126.243.06414.0241.234.2029.80470.50616.5668.7067.39
581,1,2-Trimethylcyclohexane126.243.00407.4841.183.9428.75469.50608.6395.7092.41
591,2,3-Trimethylcyclohexane126.242.90412.8541.253.3526.49470.50609.6284.8078.26
601,2,4-Trimethylcyclohexane126.243.00412.8541.253.3526.49470.50609.6272.9072.96
611,3,5-Trimethylcyclohexane126.243.00412.8541.253.3526.49470.50609.6263.8072.96
62Isobutylcyclohexane140.273.30434.3845.914.0625.90522.50630.0033.7035.30
63sec-Butylcyclohexane140.273.20434.3845.914.0625.90522.50630.0051.0040.60
641-Isopropyl-4-methylcyclohexane140.203.10428.0845.853.8025.05521.50622.5467.3069.11
651-Methyl-2-n-propylcyclohexane140.203.40441.1045.914.0624.85527.50636.6629.9020.11