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Correlation of domination parameters with physicochemical properties of octane isomers


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Fig. 1

2,2,3,3−tetramethylbutane and its molecular graph.
2,2,3,3−tetramethylbutane and its molecular graph.

Statistical parameters for the QSPR model (6).

Physical propertyRSF
BP0.7364.56665.518
TC0.4709.56661.323
PC0.5851.28442.430
S0.9072.091221.777
D0.7380.02185.580
Rm2$\begin{array}{} \displaystyle R_m^2 \end{array}$0.9300.073130.018
−ΔHf0.7223.95545.095
ΔHν0.6681.45893.757

Statistical parameters for the QSPR model (5).

Physical propertyRSF
BP0.6904.72016.800
TC0.3929.63161.364
PC0.5851.24113.900
S0.8602.457321.228
D0.6440.02395.302
Rm2$\begin{array}{} \displaystyle R_m^2 \end{array}$0.8960.085430.663
−ΔHf0.6913.99466.856
ΔHν0.6611.42135.812

Correlation of Domination parameters with physicochemical properties of octane isomers.

 BPTCPCSDRm2$\begin{array}{} \displaystyle R_m^2 \end{array}$ΔHfΔHν
γc0.7300.316-0.3490.902-0.5790.9030.7160.305
γt0.6440.334-0.2160.840-0.5990.7660.6820.159
γt0.6830.196-0.4490.825-0.4150.8950.6530.446

Statistical parameters for the linear QSPR model (4).

Physical propertyRSF
BP0.6834.606514.028
TC0.1969.94240.637
PC0.4491.32364.046
S0.8252.629734.168
D0.4150.02753.320
Rm2$\begin{array}{} \displaystyle R_m^2 \end{array}$0.8950.083164.657
−ΔHf0.6534.052911.893
ΔHν0.4461.64083.979

Cross correlation matrix of domination parameters.

 γcγtγt$\begin{array}{} \displaystyle \gamma _t^\prime \end{array}$
γc1.000  
γt0.9261.000 
γt$\begin{array}{} \displaystyle \gamma _t^\prime \end{array}$0.9490.8781.000

Statistical parameters for the linear QSPR model (2).

Physical propertyRSF
BP0.7304.309718.307
TC0.3169.61821.778
PC0.3491.38822.223
S0.9022.00870.017
D0.5790.02478.063
γt$\begin{array}{} \displaystyle \gamma _t^\prime \end{array}$0.9030.080070.944
−ΔHf0.7163.736016.826
ΔHν0.3051.74631.638

Statistical parameters for the linear QSPR model (3).

Physical propertyRSF
BP0.6444.827411.343
TC0.3349.55472.015
PC0.2161.44670.780
S0.8402.527738.299
D0.5990.02428.973
Rm2$\begin{array}{} \displaystyle R_m^2 \end{array}$0.7660.120022.696
−ΔHf0.6823.915113.891
ΔHν0.1591.18020.415

Domination parameters and physicochemical properties of octane isomers.

Alkaneγcγtγt$\begin{array}{} \displaystyle \gamma _t^\prime \end{array}$BPTCPCSDRm2$\begin{array}{} \displaystyle R_m^2 \end{array}$−ΔHf−ΔHν
n−octane654125.70296.2024.64111.670.70252.0449208.641.49
2M544117.6288.024.80109.840.69801.8913215.439.67
3M544118.9292.025.60111.260.70581.7984212.539.83
4M554117.7290.025.60109.320.70461.7673210.739.64
3E554118.5292.025.74109.430.71361.7673210.739.64
22MM443106.8279.025.60103.420.69531.6744224.637.28
23MM443115.6293.026.60108.020.71211.6464213.838.78
24MM443109.4282.025.80106.980.70041.6142219.237.76
25MM443109.1279.025.00105.720.69351.6449222.537.85
33MM443112.0290.827.20104.740.71001.7377220.037.53
34MM443117.7298.027.40106.590.72001.5230212.838.97
2M3E443115.6295.027.40106.060.71931.5525211.038.52
3M3E443118.3305.028.90101.480.72741.5212214.837.99
223MMM332109.8294.028.20101.310.71611.4306220.036.91
224MMM33299.24271.125.50104.090.69191.4010224.035.14
233MM332114.8303.029.00102.060.72621.4931216.337.27
234MMM332113.5295.027.60102.390.71911.3698217.337.75
2233MMMM222106.5270.824.5093.060.82421.4612225.642.90
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Life Sciences, other, Mathematics, Applied Mathematics, General Mathematics, Physics