* : Compounds in the Test Set While Cross Validation

Supplementary Material

* : compounds in the test set while cross validation

BP : boiling points

exp.: experimental values

cal.: calculated values with models before cross-validation

pre.: predicted values with models after cross-validation

S. Table 1 Some groups and their electronegativities

Group / XG / Group / XG
-i-Hx / 2.3169 / -CCMe / 2.4844
-i-Bu / 2.3203 / -CH=CHMe / 2.3653
-Pr / 2.3149 / -COOMe / 2.9513
-Bu / 2.3162 / -COOEt / 2.9549
-Am / 2.3166 / -CO2CH=CH2 / 2.9626
-Hx / 2.3167 / =CH2 / 2.3167
-i-Pr / 2.3313 / CH / 2.3750
-t-Bu / 2.3531 / =CHMe / 2.3458
-i-Am / 2.3176 / CMe / 2.4188
-s-Bu / 2.3367 / -CH= / 2.3815
-s-Am / 2.3381 / -CH=NH / 2.4567
-CH2CMe3 / 2.3258 / =CC4H4 / 2.4333
-CMeCMe3 / 2.3477 / -CH =CC4H4 / 2.3944
-CHCNOH / 2.5600 / =CHNO2 / 2.6856
-CH2I / 2.4025 / =CHPh / 2.3944
-CHI2 / 2.5175 / =CPh2 / 2.4722
-CI3 / 2.6325 / CPh / 2.4917
-CH2Br / 2.4775 / -COCHCH2 / 2.7819
-CHBr2
-CBr3 / 2.6675
2.8575 / -COOPh
-CH2Ph / 2.9756
2.3458
-CH2Cl / 2.5275 / -CHClPh / 2.5858
-CHCl2 / 2.7675 / -CH2CN / 2.4363
-CH2F / 2.7325 / -CH2NH2 / 2.3575
-CHF2 / 3.1775 / -CH2NMe2 / 2.3721
-COF / 3.3233 / -CH2OH / 2.4425
-COCl / 3.0500 / -CH2OMe / 2.4534
-COBr / 2.9833 / -CH(CN) 2 / 2.5850
-COI / 2.8833 / -CHPh2 / 2.4042
- / 2.3458 / -CPh3 / 2.4625
-CH2 / 2.3240 / -CH2OCOMe / 2.4273
-CH2--Cl / 2.3440 / -CH2SiMe3 / 2.2852
-COMe / 2.7592 / -COCCl3 / 2.9992
-COEt / 2.7664 / -COCH2I / 2.7975
-COPh / 2.8078 / -COCHI2 / 2.8358
-CHFCOMe / 2.8723 / -COCI3 / 2.8742
-CHBrCOMe / 2.6173 / -CH2CH2Cl / 2.3694
-CH(CN)COMe / 2.5773 / -CH2CH2Br / 2.3569
-CHICOMe / 2.5423 / -CHCH2I / 2.3381
-CH2NO2 / 2.5642 / -C(O)SH / 2.7933
-(CH2) 2NO2 / 2.3785 / -C(S)NH2 / 2.5367
-(CH2) 3NO2 / 2.3321 / =C=NMe / 2.6069
-(CH2) 4NO2 / 2.3205 / -NHMe / 2.5092
-CH2CF3 / 2.6433 / -NHPh / 2.5578
-(CH2)2CF3 / 2.3983 / -NHCOCF3 / 2.8174
-CH2CCl3 / 2.4893 / -NHCOMe / 2.6664
-CH2CBr3 / 2.4519 / -NHCH2CN / 2.5588
-CH2CI3 / 2.3956 / -NHNH2 / 2.5733
-CH2NCS / 2.4381 / -NHNHPh / 2.5993
-CH2ONO2 / 2.5808 / =C=O / 2.9950
-CH2SO2Me / 2.5077 / =C=S / 2.5650
-CH2OSO2Me / 2.5346 / -OEt / 2.8747
-CH2SO2Me / 2.4717 / -OPr / 2.8775
-CH2SO2NH2 / 2.4838 / -OCF3 / 2.5313
-CH2OPh / 2.4717 / -OCH2CHCH2 / 2.8832
-CONH2 / 2.8233 / -OCH2Ph / 2.8929
-CHBrMe / 2.4994 / -OCH2CCH / 2.8966
-PMe2 / 2.2550 / -SO2Ph / 2.9856
-PPh2 / 2.3522 / -SO2Cl / 3.1550
-P(CN)
-P(O)Me2 / 2.5933
2.5513 / -SO2NH2
-SO3Me / 2.9850
3.0809
-P(O)Ph / 2.6242 / -SCH2Cl / 2.5538
=PPh / 2.3725 / -SCH2Ph / 2.4629
-SOH / 2.9467 / -SSnPh3 / 2.4475
-SOH / 3.0700 / -ZnMe / 1.9688
-P(S)Ph2 / 2.4092 / -SeMe / 2.4188
-OCOMe / 3.0996 / -SePh / 2.1917
-OCOCHCl2 / 3.1796 / -TeMe / 2.2438
-OCOCCl3 / 3.2196 / -AsMe2 / 2.2517
-OSO2Me / 3.2006 / -GeMe3 / 2.2181
-OSO3Me / 3.2605 / -GePh3 / 2.3275
-OBu / 2.8858 / -SeCN / 2.6725
-SPh / 2.5067 / -PCl2 / 2.8367
-SCOMe / 2.6696 / -PBr2 / 2.7033
-S(O)Me / 2.7692 / -BMe2 / 2.2050
-S(O)Ph / 2.8178 / -P(NMe2) 2 / 2.4222
/ 2.4504 / / 2.4844
/ 2.4624 / / 2.5400
/ 2.5178 / / 2.5022
/ 2.5563 / / 2.4437
/ 2.4366 / / 2.4540
/ 2.4615 / / 2.4689
/ 2.4743 / / 2.4993
/ 2.6108 / / 2.4675
/ 2.4878 / / 2.5442
/ 2.5085 / / 2.3962
/ 2.4636 / / 2.4484
/ 2.4852 / / 2.4772

S. Table2 Statistical results of regression of alkanes

Stationary
Phase / R / RCV / PRESS / SSY / PRESS/ SSY
SQ / 0.9995 / 0.9967 / 1.296 / 196 / 0.0066
TAS / 0.9995 / 0.9966 / 1.370 / 202 / 0.0068
DMS / 0.9990 / 0.9950 / 1.036 / 105 / 0.0099
ODP / 0.9970 / 0.9950 / 0.534 / 53 / 0.0101
DOP / 0.9988 / 0.9963 / 1.220 / 168 / 0.0073
BSA / 0.9960 / 0.9901 / 1.967 / 100 / 0.0197

S. Table3 Statistical results of regression of alkanes

Stationary
Phase / R / RCV / PRESS / SSY / PRESS/ SSY
JW DB-1 / 0.9962 / 0.9955 / 3143 / 351476 / 0.0089
H-P PONA / 0.9962 / 0.9955 / 3153 / 351337 / 0.0090
JW DB-5 / 0.9961 / 0.9955 / 3202 / 353854 / 0.0090
SQUALANE1 / 0.9957 / 0.9948 / 3557 / 345197 / 0.0103
SQUALANE2 / 0.9956 / 0.9947 / 3677 / 348377 / 0.0106
SQUALANE3 / 0.9955 / 0.9946 / 3791 / 352002 / 0.0108

Note: SQUALANE1, SQUALANE2, SQUALANE3 represent the temperature

of 30℃, 50℃, 70℃,respectively.

S. Table4 Statistical results of regression of alkyl benzenes.

Stationary Phase / R / RCV / PRESS / SSY / PRESS/ SSY
SQUALANE / 0.9980 / 0.9978 / 3359 / 764245 / 0.0044
Ucon LB 550X / 0.9972 / 0.9969 / 4478 / 724833 / 0.0062
Ucon HB 280X / 0.9969 / 0.9964 / 5589 / 777645 / 0.0072
Carbowax 20M / 0.9957 / 0.9954 / 6873 / 748787 / 0.0092

S. Table5 Statistical results of regression of aldehydes and ketones.

StationaryPhase / R / RCV / PRESS / SSY / PRESS/ SSY
HP-1 / 0.9980 / 0.9978 / 4300 / 978349 / 0.0044
HP-50 / 0.9961 / 0.9958 / 5733 / 683936 / 0.0084
DB-210 / 0.9930 / 0.9926 / 10663 / 726437 / 0.0147
Innowax / 0.9883 / 0.9879 / 14155 / 590018 / 0.0240

S. Table6 Statistical results of regression of mercaptans

StationaryPhase / R / RCV / PRESS / SSY / PRESS/SSY
Apiezon M / 0.9982 / 0.9981 / 6223 / 1700900 / 0.0037
OV-17 / 0.9981 / 0.9980 / 6822 / 1730033 / 0.0039
TritonX 305 / 0.9978 / 0.9977 / 8137 / 1780741 / 0.0046
PEG-1000 / 0.9977 / 0.9976 / 8597 / 1808759 / 0.0048

S. Table7 The gas chromatographic retention indexes on different stationary phases of alkanes

Compound / SQ / TAS / DMS / ODP / DOP / BSA
* Ethane / 0.030 / 0.036 / 0.051 / 0.065 / 0.027 / 0.010
Propane / 0.088 / 0.079 / 0.130 / 0.160 / 0.091 / 0.100
Butane / 0.30 / 0.28 / 0.36 / 0.45 / 0.31 / 0.32
* 2-Methylpropane / 0.19 / 0.19 / 0.24 / 0.31 / 0.20 / 0.21
Pentane / 1.00 / 1.00 / 1.00 / 1.00 / 1.00 / 1.00
2-Methylbutane / 0.73 / 0.74 / 0.77 / 0.83 / 0.76 / 0.74
Hexane / 3.20 / 3.19 / 2.67 / 2.15 / 3.05 / 2.99
2,2-Dimethylpropane / 0.36 / 0.36 / 0.36 / 0.39 / 0.34 / 0.36
2-Methylpentane / 2.26 / 2.27 / 1.93 / 1.68 / 2.14 / 2.14
3-Methylpentane / 2.63 / 2.62 / 2.28 / 2.00 / 2.54 / 2.55
* 2,2-Dimethylbutane / 1.53 / 1.55 / 1.36 / 1.33 / 1.46 / 1.46
2,3-Dimethylbutane / 2.16 / 2.16 / 1.93 / 1.74 / 2.14 / 2.08
Heptane / 10.00 / 10.20 / 7.07 / 5.08 / 9.28 / 7.68
2-Methylhexane / 7.03 / 7.15 / 5.5 / 3.85 / 6.36 / 5.02
* 3-Methylhexane / 7.65 / 7.74 / 5.5 / 4.25 / 7.15 / 5.71
2,2-Dimethylpentane / 4.32 / 4.47 / 3.34 / 2.61 / 3.97 / 2.83
2,3-Dimethylpentane / 7.03 / 7.15 / 5.50 / 4.25 / 6.64 / 5.49
2,4-Dimethylpentane / 4.57 / 4.61 / 3.34 / 2.61 / 4.19 / 3.00
*3,3-Dimethylpentane / 6.07 / 6.08 / 4.89 / 3.81 / 5.71 / 4.51
2,2,3-Trimethylbutane / 4.89 / 4.92 / 3.92 / 3.27 / 4.50 / 3.53
3-Ethylpentane / 8.43 / 8.47 / 6.57 / 4.79 / 7.96 / 6.73

Note: Experimental values are from [26,27].

S. Table8 The topological indexes and MR of alkanes

Compound / Nt / P2 / P3 / MR
* Ethane / 0.1556 / 0 / 0 / 11.00
Propane / 0.3346 / 1 / 0 / 15.61
Butane / 0.5255 / 2 / 1 / 20.20
* 2-Methylpropane / 0.5068 / 3 / 0 / 20.15
Pentane / 0.7164 / 3 / 2 / 24.81
2-Methylbutane / 0.6916 / 4 / 2 / 24.75
Hexane / 0.9016 / 4 / 3 / 29.41
2,2-Dimethylpropane / 0.6638 / 6 / 0 / 24.63
2-Methylpentane / 0.8762 / 5 / 3 / 29.36
3-Methylpentane / 0.8680 / 5 / 4 / 29.36
* 2,2-Dimethylbutane / 0.8391 / 7 / 3 / 29.23
2,3-Dimethylbutane / 0.8482 / 6 / 4 / 29.30
Heptane / 1.0793 / 5 / 4 / 34.01
2-Methylhexane / 1.0549 / 6 / 4 / 33.96
* 3-Methylhexane / 1.0434 / 6 / 5 / 33.96
2,2-Dimethylpentane / 1.0163 / 8 / 4 / 33.83
2,3-Dimethylpentane / 1.0162 / 7 / 6 / 33.90
2,4-Dimethylpentane / 1.0243 / 7 / 4 / 33.90
*3,3-Dimethylpentane / 1.0030 / 8 / 6 / 33.83
2,2,3-Trimethylbutane / 0.9866 / 9 / 6 / 33.78
3-Ethylpentane / 1.0312 / 6 / 6 / 33.96

S. Table9 The experimental RI(Exp.) and calculated RI before cross validation (Cal.)

and predicted RI after cross validation (Pre.)of alkanes

Compound / SQ / TAS
Exp. / Cal. / Pre. / Exp. / Cal. / Pre.
* Ethane / 0.030 / 0.033 / 0.036 / 0.036 / 0.034 / 0.036
Propane / 0.088 / 0.086 / 0.091 / 0.079 / 0.087 / 0.084
Butane / 0.30 / 0.29 / 0.30 / 0.28 / 0.29 / 0.28
* 2-Methylpropane / 0.19 / 0.19 / 0.20 / 0.19 / 0.19 / 0.19
Pentane / 1.00 / 0.95 / 0.97 / 1.00 / 0.95 / 0.95
2-Methylbutane / 0.73 / 0.73 / 0.74 / 0.74 / 0.73 / 0.72
Hexane / 3.20 / 3.06 / 3.08 / 3.19 / 3.04 / 3.08
2,2-Dimethylpropane / 0.36 / 0.35 / 0.35 / 0.36 / 0.35 / 0.35
2-Methylpentane / 2.26 / 2.34 / 2.34 / 2.27 / 2.33 / 2.34
3-Methylpentane / 2.63 / 2.62 / 2.64 / 2.62 / 2.64 / 2.62
* 2,2-Dimethylbutane / 1.53 / 1.48 / 1.46 / 1.55 / 1.49 / 1.47
2,3-Dimethylbutane / 2.16 / 2.07 / 2.08 / 2.16 / 2.10 / 2.06
Heptane / 10.00 / 9.42 / 9.29 / 10.20 / 9.29 / 9.55
2-Methylhexane / 7.03 / 7.22 / 7.10 / 7.15 / 7.16 / 7.30
* 3-Methylhexane / 7.65 / 7.94 / 7.88 / 7.74 / 7.96 / 8.02
2,2-Dimethylpentane / 4.32 / 4.52 / 4.40 / 4.47 / 4.52 / 4.54
2,3-Dimethylpentane / 7.03 / 7.05 / 7.04 / 7.15 / 7.19 / 7.10
2,4-Dimethylpentane / 4.57 / 5.34 / 5.22 / 4.61 / 5.32 / 5.37
*3,3-Dimethylpentane / 6.07 / 5.79 / 5.74 / 6.08 / 5.92 / 5.81
2,2,3-Trimethylbutane / 4.89 / 4.66 / 4.60 / 4.92 / 4.79 / 4.67
3-Ethylpentane / 8.43 / 8.68 / 8.71 / 8.47 / 8.82 / 8.77

Note: Experimental values are from [26,27].

S. Table10 The experimental RI(Exp.) and calculated RI before cross validation (Cal.)

and predicted RI after cross validation (Pre.)of alkanes

Compound / DMS / ODP
Exp. / Cal. / Pre. / Exp. / Cal. / Pre.
* Ethane / 0.051 / 0.057 / 0.036 / 0.065 / 0.081 / 0.036
Propane / 0.130 / 0.124 / 0.132 / 0.160 / 0.160 / 0.179
Butane / 0.36 / 0.35 / 0.36 / 0.45 / 0.38 / 0.41
* 2-Methylpropane / 0.24 / 0.23 / 0.24 / 0.31 / 0.28 / 0.29
Pentane / 1.00 / 0.96 / 0.98 / 1.00 / 0.92 / 0.96
2-Methylbutane / 0.77 / 0.75 / 0.76 / 0.83 / 0.76 / 0.78
Hexane / 2.67 / 2.59 / 2.61 / 2.15 / 2.17 / 2.16
2,2-Dimethylpropane / 0.36 / 0.36 / 0.35 / 0.39 / 0.41 / 0.38
2-Methylpentane / 1.93 / 2.02 / 2.02 / 1.68 / 1.77 / 1.75
3-Methylpentane / 2.28 / 2.32 / 2.35 / 2.00 / 1.98 / 2.03
* 2,2-Dimethylbutane / 1.36 / 1.32 / 1.30 / 1.33 / 1.25 / 1.21
2,3-Dimethylbutane / 1.93 / 1.86 / 1.87 / 1.74 / 1.65 / 1.68
Heptane / 7.07 / 6.73 / 6.66 / 5.08 / 4.93 / 4.72
2-Methylhexane / 5.50 / 5.28 / 5.19 / 3.85 / 4.04 / 3.84
* 3-Methylhexane / 5.50 / 5.95 / 5.94 / 4.25 / 4.46 / 4.41
2,2-Dimethylpentane / 3.34 / 3.43 / 3.32 / 2.61 / 2.82 / 2.64
2,3-Dimethylpentane / 5.50 / 5.50 / 5.52 / 4.25 / 4.19 / 4.26
2,4-Dimethylpentane / 3.34 / 4.02 / 3.93 / 2.61 / 3.22 / 3.04
*3,3-Dimethylpentane / 4.89 / 4.57 / 4.55 / 3.81 / 3.60 / 3.62
2,2,3-Trimethylbutane / 3.92 / 3.74 / 3.69 / 3.27 / 3.05 / 3.04
3-Ethylpentane / 6.57 / 6.68 / 6.76 / 4.79 / 4.91 / 5.06

Note: Experimental values are from [26,27].

S. Table11The experimental RI(Exp.) and calculated RI before cross validation (Cal.)

and predicted RI after cross validation (Pre.)of alkanes

Compound / DOP / BSA
Exp. / Cal. / Pre. / Exp. / Cal. / Pre.
* Ethane / 0.027 / 0.033 / 0.036 / 0.010 / −− / −−
Propane / 0.091 / 0.086 / 0.097 / 0.100 / 0.116 / 0.117
Butane / 0.31 / 0.28 / 0.31 / 0.32 / 0.333 / 0.34
* 2-Methylpropane / 0.20 / 0.19 / 0.20 / 0.21 / 0.22 / 0.22
Pentane / 1.00 / 0.93 / 0.97 / 1.00 / 0.96 / 0.97
2-Methylbutane / 0.76 / 0.71 / 0.73 / 0.74 / 0.73 / 0.72
Hexane / 3.05 / 2.96 / 2.95 / 2.99 / 2.66 / 2.70
2,2-Dimethylpropane / 0.34 / 0.34 / 0.33 / 0.36 / 0.33 / 0.32
2-Methylpentane / 2.14 / 2.24 / 2.23 / 2.14 / 2.01 / 2.01
3-Methylpentane / 2.54 / 2.50 / 2.56 / 2.55 / 2.31 / 2.32
* 2,2-Dimethylbutane / 1.46 / 1.40 / 1.38 / 1.46 / 1.24 / 1.21
2,3-Dimethylbutane / 2.14 / 1.96 / 2.00 / 2.08 / 1.80 / 1.78
Heptane / 9.28 / 8.98 / 8.61 / 7.68 / 7.11 / 7.26
2-Methylhexane / 6.36 / 6.85 / 6.55 / 5.02 / 5.41 / 5.44
* 3-Methylhexane / 7.15 / 7.48 / 7.38 / 5.71 / 6.10 / 6.14
2,2-Dimethylpentane / 3.97 / 4.25 / 4.02 / 2.83 / 3.31 / 3.22
2,3-Dimethylpentane / 6.64 / 6.58 / 6.65 / 5.49 / 5.48 / 5.44
2,4-Dimethylpentane / 4.19 / 5.04 / 4.81 / 3.00 / 3.99 / 3.94
*3,3-Dimethylpentane / 5.71 / 5.37 / 5.39 / 4.51 / 4.43 / 4.33
2,2,3-Trimethylbutane / 4.50 / 4.30 / 4.29 / 3.53 / 3.52 / 3.39
3-Ethylpentane / 7.96 / 8.14 / 8.28 / 6.73 / 6.85 / 6.90

Note: Experimental values are from [26,27].

S. Table12 The gas chromatographic retention indexes on different stationary phases of alkanes

Compound / JW DB-1 / H-P PONA / JW DB-5 / SQUALANE
30℃ / 50℃ / 70℃
2-Methylpentane / 569.8 / 569.8 / 569.3 / 569.2 / 569.5 / 569.7
* 3-Methylpentane / 584.4 / 584.6 / 584.7 / 583.0 / 584.0 / 585.0
2,2-Dimethylbutane / 538.0 / 538.0 / 537.3 / 535.0 / 536.6 / 538.2
2-Methylhexane / 667.8 / 667.8 / 667.0 / 666.2 / 666.5 / 666.8
* 3-Methylhexane / 676.8 / 676.8 / 676.7 / 675.5 / 676.6 / 676.9
* 3-Ethylpentane / 687.0 / 687.4 / 687.7 / 684.7 / 685.9 / 687.1
2,2,3-Trimethylbutane / 639.0 / 639.0 / 639.4 / 636.7 / 639.8 / 642.9
2,2-Dimethylpentane / 625.7 / 625.7 / 624.8 / 624.5 / 625.9 / 627.2
* 2,3-Dimethylpentane / 658.1 / 658.0 / 658.2 / 669.6 / 671.7 / 673.7
2,4-Dimethylpentane / 631.0 / 631.0 / 629.7 / 629.3 / 629.9 / 630.5
2,2-Dimedlyhexane / 722.9 / 722.8 / 721.7 / 718.4 / 719.5 / 720.7
* 2,3-Dimedlyhexane / 761.4 / 761.4 / 761.5 / 759.0 / 760.4 / 761.8
2,4-Dimedlyhexane / 734.9 / 734.9 / 733.7 / 731.1 / 732.1 / 733.2
2,5-Dimedlyhexane / 732.5 / 732.5 / 731.2 / 727.9 / 728.5 / 729.1
* 3,3-Dimedlyhexane / 742.9 / 743.0 / 742.8 / 741.1 / 743.7 / 746.3
3,4-Dimedlyhexane / 770.5 / 770.7 / 771.2 / 768.7 / 770.9 / 773.2
* 3-Ethylhexane / 775.3 / 775.5 / 775.4 / 772.1 / 772.9 / 773.6
3-Ethyl-2-methylpentane / 763.2 / 763.2 / 763.5 / 758.4 / 761.6 / 764.8
* 3-Methyl-3-ethylpentane / 772.0 / 772.1 / 773.3 / 770.4 / 774.4 / 778.4
2-Methylheptane / 766.5 / 766.5 / 765.9 / 764.6 / 765.1 / 765.7
3-Methylheptane / 774.2 / 774.2 / 773.9 / 772.1 / 772.9 / 773.6
4-Methylheptane / 768.1 / 768.1 / 767.7 / 767.0 / 767.5 / 768.0
2,2,3-Trimethylpentane / 736.0 / 736.1 / 736.4 / 734.0 / 737.3 / 740.6
2,2,4-Trimethylpentane / 691.4 / 691.4 / 690.0 / 687.7 / 690.1 / 692.4
* 2,3,3-Trimethylpentane / 756.9 / 756.9 / 758.2 / 755.5 / 759.8 / 764.1
2,3,4-Ttrimethylpentane / 751.9 / 751.9 / 752.4 / 749.5 / 752.5 / 755.5
2,2,3,3-Tetramethylbutane / 723.7 / 723.7 / 725.2 / 720.7 / 725.9 / 731.1
2,2-Dimethylheptane / 820.0 / 820.0 / 818.4 / 814.9 / 815.8 / 816.7
2,3-Dimethylheptane / 857.3 / 857.2 / 857.0 / 853.5 / 854.8 / 856.1
* 2,5-Dimethylheptane / 836.9 / 836.9 / 835.8 / 832.3 / 832.9 / 833.5
* 2,6-Dimethylheptane / 830.3 / 830.3 / 828.8 / 826.7 / 827.2 / 827.7
4,4-Dimethylheptane / 826.5 / 826.4 / 825.8 / 825.3 / 827.6 / 829.9
3,3-Diethylpentane / 875.3 / 875.4 / 877.3 / 871.8 / 877.6 / 883.4
3-Ethylheptane / 871.1 / 871.1 / 871.0 / 866.0 / 866.9 / 867.8
* 4-Ethyheptane / 861.8 / 861.8 / 861.2 / 856.5 / 857.5 / 858.4
2-Methyloctane / 865.7 / 865.7 / 865.1 / 864.4 / 864.7 / 865.0
3-Methyloctane / 872.2 / 872.3 / 872.0 / 869.6 / 870.3 / 871.0
* 4-Methyloctane / 864.6 / 864.7 / 864.1 / 862.3 / 862.9 / 863.5
2,2,3-Trimethylhexane / 824.7 / 824.7 / 824.7 / 818.7 / 821.9 / 825.1
2,2,4-Trimethylhexane / 792.8 / 792.8 / 791.6 / 786.8 / 789.5 / 792.2
2,2,5-Trimethylhexane / 785.1 / 785.1 / 782.9 / 775.4 / 776.7 / 778.0
* 2,3,3-Trimethylhexane / 838.9 / 838.9 / 839.6 / 836.3 / 840.0 / 843.7
2,3,5-Ttrimethylhexane / 811.0 / 811.0 / 815.9 / 810.7 / 812.4 / 814.1
2,4,4-Trimethylhexane / 808.7 / 808.7 / 808.2 / 805.0 / 808.2 / 811.4
3,3,4-Trimethylhexane / 850.8 / 850.8 / 852.2 / 848.7 / 853.1 / 857.5
2,2,3,3-Tetramethylpentane / 847.7 / 847.4 / 850.8 / 847.3 / 852.7 / 858.1
* 2,2,3,4-Tetramethylpentane / 819.9 / 819.9 / 820.9 / 815.6 / 820.1 / 824.6
2,2,4,4-Tetramethylpentane / 774.0 / 774.0 / 773.6 / 769.3 / 773.1 / 776.9
2,3,3,4-Tetramethylpentane / 854.5 / 854.4 / 857.1 / 853.6 / 858.9 / 864.2

Note: Experimental values are from [26,27].

S. Table13 The topological indexes of alkanes

Compound / Nt / P2 / P3
2-Methylpentane / 0.8762 / 5 / 3
* 3-Methylpentane / 0.8680 / 5 / 4
2,2-Dimethylbutane / 0.8391 / 7 / 3
2-Methylhexane / 1.0549 / 6 / 4
* 3-Methylhexane / 1.0434 / 6 / 5
* 3-Ethylpentane / 1.0312 / 6 / 6
2,2,3-Trimethylbutane / 0.9866 / 9 / 6
2,2-Dimethylpentane / 1.0163 / 8 / 4
* 2,3-Dimethylpentane / 1.0162 / 7 / 6
2,4-Dimethylpentane / 1.0243 / 7 / 4
2,2-Dimedlyhexane / 1.1888 / 9 / 5
* 2,3-Dimedlyhexane / 1.1844 / 8 / 7
2,4-Dimedlyhexane / 1.1885 / 8 / 6
2,5-Dimedlyhexane / 1.2018 / 8 / 5
* 3,3-Dimedlyhexane / 1.1700 / 9 / 7
3,4-Dimedlyhexane / 1.1746 / 8 / 8
* 3-Ethylhexane / 1.1957 / 7 / 7
3-Ethyl-2-mthylpentane / 1.1695 / 8 / 8
* 3-Methyl-3-ethylpentane / 1.1543 / 9 / 9
2-Methylheptane / 1.2261 / 7 / 5
3-Methylheptane / 1.2136 / 7 / 6
4-Methylheptane / 1.2096 / 7 / 6
2,2,3-Trimethylpentane / 1.1470 / 10 / 8
2,2,4-Trimethylpentane / 1.1618 / 10 / 5
* 2,3,3-Trimethylpentane / 1.1417 / 10 / 9
2,3,4-Ttrimethylpentane / 1.1572 / 9 / 8
2,2,3,3-Tetramethylbutane / 1.1169 / 12 / 9
2,2-Dimethylheptane / 1.3545 / 10 / 6
2,3-Dimethylheptane / 1.3481 / 9 / 8
* 2,5-Dimethylheptane / 1.3540 / 9 / 7
* 2,6-Dimethylheptane / 1.3673 / 9 / 6
4,4-Dimethylheptane / 1.3269 / 10 / 8
3,3-Diethylpentane / 1.2940 / 10 / 12
3-Ethylheptane / 1.3566 / 8 / 8
* 4-Ethyheptane / 1.3500 / 8 / 8
2-Methyloctane / 1.3895 / 8 / 6
3-Methyloctane / 1.3768 / 8 / 7
* 4-Methyloctane / 1.3709 / 8 / 7
2,2,3-Trimethylhexane / 1.3089 / 11 / 9
2,2,4-Trimethylhexane / 1.3156 / 11 / 7
2,2,5-Trimethylhexane / 1.3302 / 11 / 6
* 2,3,3-Trimethylhexane / 1.3013 / 11 / 10
2,3,5-Ttrimethylhexane / 1.3234 / 10 / 8
2,4,4-Trimethylhexane / 1.3082 / 11 / 8
3,3,4-Trimethylhexane / 1.2926 / 11 / 11
2,2,3,3-Tetramethylpentane / 1.2648 / 13 / 12
* 2,2,3,4-Tetramethylpentane / 1.2816 / 12 / 10
2,2,4,4-Tetramethylpentane / 1.2892 / 13 / 6
2,3,3,4-Tetramethylpentane / 1.2736 / 12 / 12

S. Table14 The experimental RI(Exp.) and calculated RI before cross validation (Cal.) and

predicted RI after cross validation (Pre.)of alkanes

Compound / JW DB-1 / H-P PONA
Exp. / Cal. / Pre. / Exp. / Cal. / Pre.
2-Methylpentane / 569.8 / 576.8 / 573.9 / 569.8 / 576.9 / 573.9
* 3-Methylpentane / 584.4 / 585.7 / 582.1 / 584.6 / 585.8 / 582.2
2,2-Dimethylbutane / 538.0 / 548.7 / 546.4 / 538.0 / 548.7 / 546.4
2-Methylhexane / 667.8 / 661.8 / 660.0 / 667.8 / 661.9 / 660.0
* 3-Methylhexane / 676.8 / 670.4 / 667.9 / 676.8 / 670.4 / 667.9
* 3-Ethylpentane / 687.0 / 678.7 / 675.5 / 687.4 / 678.8 / 675.5
2,2,3-Trimethylbutane / 639.0 / 634.6 / 632.6 / 639.0 / 634.6 / 632.6
2,2-Dimethylpentane / 625.7 / 628.8 / 627.6 / 625.7 / 628.8 / 627.6
* 2,3-Dimethylpentane / 658.1 / 663.6 / 660.8 / 658.0 / 663.7 / 660.8
2,4-Dimethylpentane / 631.0 / 639.9 / 638.3 / 631.0 / 639.9 / 638.3
2,2-Dimetlyhexane / 722.9 / 718.2 / 718.6 / 722.8 / 718.2 / 718.6
* 2,3-Dimethylhexane / 761.4 / 755.6 / 754.2 / 761.4 / 755.7 / 754.2
2,4-Dimethylhexane / 734.9 / 742.0 / 741.2 / 734.9 / 742.1 / 741.2
2,5-Dimethylhexane / 732.5 / 733.5 / 733.4 / 732.5 / 733.5 / 733.5
* 3,3-Dimethylhexane / 742.9 / 739.2 / 738.1 / 743.0 / 739.2 / 738.1
3,4-Dimethylhexane / 770.5 / 766.4 / 764.1 / 770.7 / 766.4 / 764.1
* 3-Ethylhexane / 775.3 / 770.8 / 768.8 / 775.5 / 770.8 / 768.8
3-Ethyl-2-methylpentane / 763.2 / 763.6 / 761.3 / 763.2 / 763.6 / 761.3
* 3-Methyl-3-ethylpentane / 772.0 / 762.4 / 759.9 / 772.1 / 762.4 / 759.9
2-Methylheptane / 766.5 / 755.2 / 754.8 / 766.5 / 755.2 / 754.9
3-Methylheptane / 774.2 / 764.4 / 763.3 / 774.2 / 764.5 / 763.3
4-Methylheptane / 768.1 / 762.2 / 761.1 / 768.1 / 762.3 / 761.1
2,2,3-Trimethylpentane / 736.0 / 733.9 / 732.6 / 736.1 / 733.9 / 732.6
2,2,4-Trimethylpentane / 691.4 / 696.2 / 696.8 / 691.4 / 696.2 / 696.8
* 2,3,3-Trimethylpentane / 756.9 / 746.7 / 744.7 / 756.9 / 746.7 / 744.7
2,3,4-Ttrimethylpentane / 751.9 / 748.0 / 746.2 / 751.9 / 748.1 / 746.2
2,2,3,3-Tetramethylbutane / 723.7 / 716.6 / 715.4 / 723.7 / 716.5 / 715.4
2,2-Dimethylheptane / 820.0 / 816.3 / 818.6 / 820.0 / 816.3 / 818.5
2,3-Dimethylheptane / 857.3 / 857.7 / 857.9 / 857.2 / 857.7 / 857.9
* 2,5-Dimethylheptane / 836.9 / 843.3 / 844.3 / 836.9 / 843.3 / 844.3
* 2,6-Dimethylheptane / 830.3 / 833.6 / 835.4 / 830.3 / 833.6 / 835.4
4,4-Dimethylheptane / 826.5 / 834.9 / 835.4 / 826.4 / 834.9 / 835.4
3,3-Diethylpentane / 875.3 / 887.3 / 884.5 / 875.4 / 887.3 / 884.5
3-Ethylheptane / 871.1 / 873.1 / 872.7 / 871.1 / 873.1 / 872.8
* 4-Ethyheptane / 861.8 / 869.0 / 868.5 / 861.8 / 869.0 / 868.6
2-Methyloctane / 865.7 / 857.0 / 858.4 / 865.7 / 857.0 / 858.5
3-Methyloctane / 872.2 / 867.3 / 867.9 / 872.3 / 867.3 / 868.0
* 4-Methyloctane / 864.6 / 863.7 / 864.2 / 864.7 / 863.7 / 864.2
2,2,3-Trimethylhexane / 824.7 / 831.9 / 832.2 / 824.7 / 831.9 / 832.2
2,2,4-Trimethylhexane / 792.8 / 801.4 / 803.1 / 792.8 / 801.3 / 803.0
2,2,5-Trimethylhexane / 785.1 / 792.9 / 795.4 / 785.1 / 792.8 / 795.3
* 2,3,3-Trimethylhexane / 838.9 / 845.1 / 844.6 / 838.9 / 845.0 / 844.5
2,3,5-Ttrimethylhexane / 811.0 / 832.8 / 833.3 / 811.0 / 832.8 / 833.3
2,4,4-Trimethylhexane / 808.7 / 814.1 / 815.1 / 808.7 / 814.1 / 815.1
3,3,4-Trimethylhexane / 850.8 / 857.7 / 856.4 / 850.8 / 857.7 / 856.4
2,2,3,3-Tetramethylpentane / 847.7 / 838.8 / 837.7 / 847.4 / 838.8 / 837.7
* 2,2,3,4-Tetramethylpentane / 819.9 / 823.5 / 823.4 / 819.9 / 823.5 / 823.3
2,2,4,4-Tetramethylpentane / 774.0 / 752.1 / 755.1 / 774.0 / 752.0 / 755.0
2,3,3,4-Tetramethylpentane / 854.5 / 854.1 / 852.5 / 854.4 / 854.1 / 852.4

Note: Experimental values are from [26,27].

S. Table15 The experimental RI(Exp.) and calculated RI before cross validation (Cal.)

and predicted RI after cross validation (Pre.) of alkanes

Compound / JW DB-5 / SQUALANE(30℃)
Exp. / Cal. / Pre. / Exp. / Cal. / Pre.
2-Methylpentane / 569.3 / 576.3 / 573.1 / 569.2 / 576.4 / 572.6
* 3-Methylpentane / 584.7 / 585.6 / 581.8 / 583.0 / 585.7 / 581.3
2,2-Dimethylbutane / 537.3 / 548.1 / 545.6 / 535.0 / 547.6 / 544.5
2-Methylhexane / 667.0 / 661.0 / 659.1 / 666.2 / 660.3 / 657.9
* 3-Methylhexane / 676.7 / 670.1 / 667.4 / 675.5 / 669.4 / 666.3
* 3-Ethylpentane / 687.7 / 678.9 / 675.6 / 684.7 / 678.3 / 674.4
2,2,3-Trimethylbutane / 639.4 / 634.8 / 632.7 / 636.7 / 633.1 / 630.5
2,2-Dimethylpentane / 624.8 / 628.0 / 626.7 / 624.5 / 626.6 / 624.9
* 2,3-Dimethylpentane / 658.2 / 663.8 / 660.9 / 669.6 / 662.8 / 659.4
2,4-Dimethylpentane / 629.7 / 639.1 / 637.5 / 629.3 / 638.1 / 636.0
2,2-Dimetlylhexane / 721.7 / 717.2 / 717.5 / 718.4 / 714.7 / 714.9
* 2,3-Dimetlylhexane / 761.5 / 755.7 / 754.2 / 759.0 / 753.7 / 751.9
2,4-Dimetlylhexane / 733.7 / 741.6 / 740.8 / 731.1 / 739.5 / 738.5
2,5-Dimethylhexane / 731.2 / 732.5 / 732.4 / 727.9 / 730.3 / 730.1
* 3,3-Dimethylhexane / 742.8 / 739.2 / 738.2 / 741.1 / 736.8 / 735.4
3,4-Dimethylhexane / 771.2 / 767.1 / 764.8 / 768.7 / 765.0 / 762.4
* 3-Ethylhexane / 775.4 / 770.9 / 768.9 / 772.1 / 769.3 / 767.0
3-Ethyl-2-methylpentane / 763.5 / 764.3 / 762.0 / 758.4 / 762.3 / 759.6
* 3-Methyl-3-ethylpentane / 773.3 / 763.7 / 761.1 / 770.4 / 761.2 / 758.3
2-Methylheptane / 765.9 / 754.1 / 753.8 / 764.6 / 752.3 / 751.9
3-Methylheptane / 773.9 / 763.9 / 762.8 / 772.1 / 762.2 / 760.9
4-Methylheptane / 767.7 / 761.8 / 760.6 / 767.0 / 760.0 / 758.7
2,2,3-Trimethylpentane / 736.4 / 734.5 / 733.2 / 734.0 / 731.7 / 730.0
2,2,4-Trimethylpentane / 690.0 / 695.2 / 695.9 / 687.7 / 692.5 / 692.9
* 2,3,3-Trimethylpentane / 758.2 / 747.9 / 745.8 / 755.5 / 745.1 / 742.6
2,3,4-Ttrimethylpentane / 752.4 / 748.7 / 746.8 / 749.5 / 746.3 / 744.1
2,2,3,3-Tetramethylbutane / 725.2 / 717.6 / 716.5 / 720.7 / 714.1 / 712.5
2,2-Dimethylheptane / 818.4 / 815.0 / 817.4 / 814.9 / 811.2 / 813.7
2,3-Dimethylheptane / 857.0 / 857.6 / 858 / 853.5 / 854.2 / 854.6
* 2,5-Dimethylheptane / 835.8 / 842.6 / 843.7 / 832.3 / 839.2 / 840.4
* 2,6-Dimethylheptane / 828.8 / 832.3 / 834.2 / 826.7 / 828.8 / 830.9
4,4-Dimethylheptane / 825.8 / 834.8 / 835.5 / 825.3 / 831.1 / 831.8
3,3-Diethylpentane / 877.3 / 890.0 / 887.3 / 871.8 / 886.2 / 883.3
3-Ethylheptane / 871.0 / 873.1 / 872.9 / 866.0 / 870.2 / 870.0
* 4-Ethyheptane / 861.2 / 869.0 / 868.7 / 856.5 / 866.1 / 865.8
2-Methyloctane / 865.1 / 855.6 / 857.2 / 864.4 / 852.5 / 854.4
3-Methyloctane / 872.0 / 866.6 / 867.4 / 869.6 / 863.6 / 864.5
* 4-Methyloctane / 864.1 / 863.0 / 863.7 / 862.3 / 860.0 / 860.8
2,2,3-Trimethylhexane / 824.7 / 832.5 / 832.9 / 818.7 / 828.3 / 828.6
2,2,4-Trimethylhexane / 791.6 / 800.7 / 802.5 / 786.8 / 796.6 / 798.4
2,2,5-Trimethylhexane / 782.9 / 791.6 / 794.2 / 775.4 / 787.5 / 790.2
* 2,3,3-Trimethylhexane / 839.6 / 846.3 / 845.9 / 836.3 / 842.1 / 841.5
2,3,5-Ttrimethylhexane / 815.9 / 832.8 / 833.4 / 810.7 / 829.0 / 829.6
2,4,4-Trimethylhexane / 808.2 / 814.1 / 815.2 / 805.0 / 810.0 / 811.0
3,3,4-Trimethylhexane / 852.2 / 859.6 / 858.4 / 848.7 / 855.5 / 854.0
2,2,3,3-Tetramethylpentane / 850.8 / 841.2 / 840.2 / 847.3 / 836.2 / 834.9
* 2,2,3,4-Tetramethylpentane / 820.9 / 824.7 / 824.7 / 815.6 / 820.2 / 820.0
2,2,4,4-Tetramethylpentane / 773.6 / 750.8 / 754.0 / 769.3 / 746.1 / 749.3
2,3,3,4-Tetramethylpentane / 857.1 / 856.6 / 855.0 / 853.6 / 852.0 / 850.2

Note: Experimental values are from [26,27].

S. Table 16The experimental RI(Exp.) and calculated RI before cross validation (Cal.)

and predicted RI after cross validation (Pre.) of alkanes

Compound / SQUALANE(50℃) / SQUALANE(70℃)
Exp. / Cal. / Pre. / Exp. / Cal. / Pre.
2-Methylpentane / 569.5 / 577.1 / 573.3 / 569.7 / 577.7 / 573.9
* 3-Methylpentane / 584.0 / 586.8 / 582.3 / 585.0 / 587.8 / 583.3
2,2-Dimethylbutane / 536.6 / 549.2 / 546.0 / 538.2 / 550.7 / 547.5
2-Methylhexane / 666.5 / 660.7 / 658.3 / 666.8 / 661.0 / 658.7
* 3-Methylhexane / 676.6 / 670.3 / 667.2 / 676.9 / 671.1 / 668.0
* 3-Ethylpentane / 685.9 / 679.7 / 675.7 / 687.1 / 680.9 / 677.0
2,2,3-Trimethylbutane / 639.8 / 635.9 / 633.2 / 642.9 / 638.7 / 635.9
2,2-Dimethylpentane / 625.9 / 628.1 / 626.4 / 627.2 / 629.5 / 627.8
* 2,3-Dimethylpentane / 671.7 / 664.7 / 661.2 / 673.7 / 666.5 / 663.0
2,4-Dimethylpentane / 629.9 / 639.1 / 637.0 / 630.5 / 640.1 / 638.0
2,2-Dimethylhexane / 719.5 / 716.0 / 716.2 / 720.7 / 717.3 / 717.5
* 2,3-Dimethylhexane / 760.4 / 755.4 / 753.6 / 761.8 / 757.1 / 755.4
2,4-Dimethylhexane / 732.1 / 740.8 / 739.8 / 733.2 / 742.0 / 741.0
2,5-Dimethylhexane / 728.5 / 731.1 / 730.9 / 729.1 / 731.8 / 731.7
* 3,3-Dimethylhexane / 743.7 / 739.1 / 737.7 / 746.3 / 741.4 / 740.0
3,4-Dimedlyhexane / 770.9 / 767.3 / 764.7 / 773.2 / 769.5 / 766.9
* 3-Ethylhexane / 772.9 / 770.5 / 768.2 / 773.6 / 771.6 / 769.4
3-Ethyl-2-mthylpentane / 761.6 / 764.6 / 761.9 / 764.8 / 766.8 / 764.2
* 3-Methyl-3-ethylpentane / 774.4 / 764.6 / 761.6 / 778.4 / 767.9 / 764.9
2-Methylheptane / 765.1 / 752.4 / 752.0 / 765.7 / 752.5 / 752.2
3-Methylheptane / 772.9 / 762.8 / 761.5 / 773.6 / 763.4 / 762.2
4-Methylheptane / 767.5 / 760.7 / 759.4 / 768.0 / 761.3 / 760.0
2,2,3-Trimethylpentane / 737.3 / 735.1 / 733.3 / 740.6 / 738.5 / 736.6
2,2,4-Trimethylpentane / 690.1 / 694.4 / 694.8 / 692.4 / 696.3 / 696.7
* 2,3,3-Trimethylpentane / 759.8 / 749.0 / 746.4 / 764.1 / 752.9 / 750.3
2,3,4-Ttrimethylpentane / 752.5 / 749.2 / 746.9 / 755.5 / 752.0 / 749.7
2,2,3,3-Tetramethylbutane / 725.9 / 719.0 / 717.3 / 731.1 / 723.9 / 722.1
2,2-Dimethylheptane / 815.8 / 812.3 / 814.9 / 816.7 / 813.5 / 816.1
2,3-Dimethylheptane / 854.8 / 855.9 / 856.3 / 856.1 / 857.5 / 857.9
* 2,5-Dimethylheptane / 832.9 / 840.3 / 841.6 / 833.5 / 841.4 / 842.7
* 2,6-Dimethylheptane / 827.2 / 829.3 / 831.5 / 827.7 / 829.8 / 832.1
4,4-Dimethylheptane / 827.6 / 833.4 / 834.1 / 829.9 / 835.7 / 836.5
3,3-Diethylpentane / 877.6 / 891.0 / 887.9 / 883.4 / 895.7 / 892.7
3-Ethylheptane / 866.9 / 871.2 / 871.0 / 867.8 / 872.2 / 872.1
* 4-Ethyheptane / 857.5 / 867.2 / 866.9 / 858.4 / 868.2 / 868.1
2-Methyloctane / 864.7 / 852.3 / 854.2 / 865.0 / 852.0 / 854.1
3-Methyloctane / 870.3 / 863.9 / 864.9 / 871.0 / 864.3 / 865.4
* 4-Methyloctane / 862.9 / 860.4 / 861.3 / 863.5 / 860.8 / 861.8
2,2,3-Trimethylhexane / 821.9 / 831.8 / 832.1 / 825.1 / 835.3 / 835.6
2,2,4-Trimethylhexane / 789.5 / 799.0 / 800.9 / 792.2 / 801.4 / 803.3
2,2,5-Trimethylhexane / 776.7 / 789.3 / 792.1 / 778.0 / 791.1 / 793.9
* 2,3,3-Trimethylhexane / 840.0 / 846.2 / 845.6 / 843.7 / 850.2 / 849.7
2,3,5-Ttrimethylhexane / 812.4 / 831.4 / 832.0 / 814.1 / 833.7 / 834.4
2,4,4-Trimethylhexane / 808.2 / 812.9 / 814.0 / 811.4 / 815.9 / 817.0
3,3,4-Trimethylhexane / 853.1 / 860.1 / 858.6 / 857.5 / 864.8 / 863.3
2,2,3,3-Tetramethylpentane / 852.7 / 842.6 / 841.3 / 858.1 / 849.1 / 847.6
* 2,2,3,4-Tetramethylpentane / 820.1 / 824.8 / 824.6 / 824.6 / 829.5 / 829.3
2,2,4,4-Tetramethylpentane / 773.1 / 749.1 / 752.3 / 776.9 / 752.2 / 755.4
2,3,3,4-Tetramethylpentane / 858.9 / 857.9 / 856.0 / 864.2 / 863.8 / 861.8

Note: Experimental values are from [26,27].

S. Table17 The topological indexes of alkyl benzenes

Compound / SQUALANE / Ucon LB 550X / Ucon HB 280X / Carbowax
20M
Benzene / 650.5 / 759.2 / 821.5 / 947.2
* Toluene / 760.1 / 862.1 / 919.9 / 1043.2
Ethyl benzene / 850.0 / 950.3 / 1007.2 / 1127.1
p-Xylene / 864.6 / 960.5 / 1017.2 / 1134.8
* m-Xylene / 864.8 / 963.9 / 1021.7 / 1140.7
o-Xylene / 886.0 / 991.6 / 1053.4 / 1183.9
Propylbenzene / 938.0 / 1036.6 / 1092.4 / 1205.4
* m-Ethyl toluene / 949.7 / 1047.5 / 1105.4 / 1219.1
p-Ethyl toluene / 954.3 / 1047.5 / 1105.4 / 1219.1
o-Ethyl toluene / 966.0 / 1069.0 / 1130.7 / 1254.4
* 1,3,5-Trimethylbenzene / 969.0 / 1065.9 / 1122.8 / 1236.9
1,2,4-Trimethylbenzene / 987.0 / 1089.9 / 1149.8 / 1272.2
1,2,3-Trimethylbenzene / 1012.9 / 1123.2 / 1188.6 / 1320.6
* Butyl benzene / 1036.8 / 1134.2 / 1191.8 / 1301.9
1,2,4,5-Tetrabenzene / 1107.1 / 1214.2 / 1277.1 / 1401.3
* 1,2,3,5-Tetrabenzene / 1113.1 / 1221.0 / 1284.8 / 1410.5
1,2,3,4-Tetrabenzene / 1138.6 / 1251.9 / 1320.7 / 1456.0
1-Methyl-4-propylbenzene / 1040.2 / 1134.6 / 1188.4 / 1296.0
Pentylbenzene / 1133.0 / 1233.2 / 1289.0 / 1394.1
* Pentabenzene / 1260.1 / 1381.7 / 1451.7 / 1591.6
1-Methyl-4-tetrabenzene / 1138.8 / 1233.6 / 1288.1 / 1391.6
Hexylbenzene / 1231.0 / 1331.5 / 1386.8 / 1489.2
Hexabenzene / 1415.0 / 1550.3 / 1623.9 / 1778.0
* 1-Methyl-4-pentylbenzene / 1236.3 / 1330.8 / 1384.8 / 1484.9
1-Methyl-4-hexylbenzene / 1333.4 / 1429.0 / 1481.9 / 1579.6

Note: Experimental values are from [28].

S. Table18 The experimental RI (Exp) and predicted RI before validation (Cal.

and RI after validation (Pre.) of alkyl benzenes

Compound / SQUALANE / Ucon LB 550X
Exp. Cal. Pre. / Exp. Cal. Pre.
Benzene / 650.5 / 649.3 / 643.9 / 759.2 / 754.4 / 744.1
* Toluene / 760.1 / 740.0 / 736.1 / 862.1 / 843.4 / 834.5
Ethyl benzene / 850.0 / 859.8 / 856.9 / 950.3 / 961.8 / 956.6
p-Xylene / 864.6 / 857.0 / 852.2 / 960.5 / 952.7 / 952.3
* m-Xylene / 864.8 / 850.7 / 845.8 / 963.9 / 946.7 / 946.3
o-Xylene / 886.0 / 876.2 / 872.7 / 991.6 / 979.1 / 976.4
Propylbenzene / 938.0 / 952.4 / 950.9 / 1036.6 / 1052.6 / 1048.8
* m-Ethyl toluene / 949.7 / 968.2 / 966.0 / 1047.5 / 1069.2 / 1067.9
p-Ethyl toluene / 954.3 / 972.2 / 970.1 / 1047.5 / 1073.1 / 1071.7
o-Ethyl toluene / 966.0 / 964.7 / 962.4 / 1069.0 / 1065.8 / 1064.6
* 1,3,5-Trimethylbenzene / 969.0 / 962.3 / 958.2 / 1065.9 / 1057.2 / 1060.7
1,2,4-Trimethylbenzene / 987.0 / 987.0 / 984.2 / 1089.9 / 1088.8 / 1089.9
1,2,3-Trimethylbenzene / 1012.9 / 1007.3 / 1005.8 / 1123.2 / 1116.1 / 1115.0
* Butyl benzene / 1036.8 / 1042.7 / 1042.6 / 1134.2 / 1141.1 / 1138.8
1,2,4,5-Tetrabenzene / 1107.1 / 1115.5 / 1114.7 / 1214.2 / 1223.4 / 1226.1
* 1,2,3,5-Tetrabenzene / 1113.1 / 1113.9 / 1113.0 / 1221.0 / 1221.8 / 1224.6
1,2,3,4-Tetrabenzene / 1138.6 / 1136.7 / 1137.2 / 1251.9 / 1251.6 / 1252.1
1-Methyl-4-propylbenzene / 1040.2 / 1061.9 / 1061.2 / 1134.6 / 1161.1 / 1161.2
Pentylbenzene / 1133.0 / 1130.3 / 1131.5 / 1233.2 / 1227.1 / 1226.3
* Pentabenzene / 1260.1 / 1262.3 / 1264.7 / 1381.7 / 1383.3 / 1385.5
1-Methyl-4-tetrabenzene / 1138.8 / 1149.5 / 1150.1 / 1233.6 / 1247.0 / 1248.6
Hexylbenzene / 1231.0 / 1215.2 / 1217.7 / 1331.5 / 1310.4 / 1311.2
Hexabenzene / 1415.0 / 1408.0 / 1413.5 / 1550.3 / 1542.2 / 1543.8
* 1-Methyl-4-pentylbenzene / 1236.3 / 1234.6 / 1236.5 / 1330.8 / 1330.6 / 1333.7
1-Methyl-4-hexylbenzene / 1333.4 / 1318.4 / 1321.4 / 1429.0 / 1412.8 / 1417.4

Note: Experimental values are from [28].

S. Table19 The topological indexes of alkyl benzenes The experimental RI (Exp.)

and predicted RI before validation (Cal.) and RI after validation (Pre.) alkyl benzenes

Compound / Ucon HB 280X / Carbowax 20M
Exp. Cal. Pre. / Exp. Cal. Pre.
Benzene / 821.5 / 815.4 / 804.2 / 947.2 / 944.5 / 930.0
* Toluene / 919.9 / 902.9 / 893.0 / 1043.2 / 1026.4 / 1013.2
Ethyl benzene / 1007.2 / 1020.7 / 1015.2 / 1127.1 / 1140.8 / 1133.8
p-Xylene / 1017.2 / 1010.1 / 1011.0 / 1134.8 / 1126.3 / 1130.4
* m-Xylene / 1021.7 / 1004.3 / 1005.5 / 1140.7 / 1121.4 / 1125.8
o-Xylene / 1053.4 / 1039.5 / 1037.3 / 1183.9 / 1163.4 / 1162.0
Propylbenzene / 1092.4 / 1109.9 / 1105.6 / 1205.4 / 1224.1 / 1218.4
* m-Ethyl toluene / 1105.4 / 1128.1 / 1127.1 / 1219.1 / 1246.1 / 1246.0
p-Ethyl toluene / 1105.4 / 1131.8 / 1130.7 / 1219.1 / 1249.3 / 1249.0
o-Ethyl toluene / 1130.7 / 1124.8 / 1124.0 / 1254.4 / 1243.4 / 1243.4
* 1,3,5-Trimethylbenzene / 1122.8 / 1114.6 / 1120.3 / 1236.9 / 1229.3 / 1240.4
1,2,4-Trimethylbenzene / 1149.8 / 1149.0 / 1151.3 / 1272.2 / 1270.6 / 1275.9
1,2,3-Trimethylbenzene / 1188.6 / 1179.4 / 1178.5 / 1320.6 / 1308.4 / 1308.2
* Butyl benzene / 1191.8 / 1197.0 / 1194.0 / 1301.9 / 1305.6 / 1301.2
1,2,4,5-Tetrabenzene / 1277.1 / 1286.6 / 1290.4 / 1401.3 / 1413.7 / 1420.3
* 1,2,3,5-Tetrabenzene / 1284.8 / 1285.1 / 1288.9 / 1410.5 / 1412.3 / 1419.1
1,2,3,4-Tetrabenzene / 1320.7 / 1317.8 / 1318.3 / 1456.0 / 1452.2 / 1453.3
1-Methyl-4-propylbenzene / 1188.4 / 1218.3 / 1218.6 / 1296.0 / 1330.4 / 1331.4
Pentylbenzene / 1289.0 / 1281.5 / 1280.0 / 1394.1 / 1384.9 / 1382.1
* Pentabenzene / 1451.7 / 1452.7 / 1454.6 / 1591.6 / 1592.9 / 1595.5
1-Methyl-4-tetrabenzene / 1288.1 / 1302.8 / 1304.6 / 1391.6 / 1409.7 / 1412.3
Hexylbenzene / 1386.8 / 1363.6 / 1363.6 / 1489.2 / 1462.1 / 1461.0
Hexabenzene / 1623.9 / 1617.8 / 1617.9 / 1778.0 / 1771.3 / 1769.8
* 1-Methyl-4-pentylbenzene / 1384.8 / 1385.1 / 1388.3 / 1484.9 / 1487.0 / 1491.3
1-Methyl-4-hexylbenzene / 1481.9 / 1466.1 / 1470.8 / 1579.6 / 1563.2 / 1569.3

Note: Experimental values are from [28].

S. Table20 The gas chromatographic retention indexes on different stationaryphases

of aldehydes and ketones

Compound / HP-1 / HP-50 / DB-210 / Innowax
Acetone / 469.7 / 606.3 / 792.9 / 835.0
* 2-Butanone / 574.7 / 711.6 / 882.1 / 919.8
3-Methyl-2-butanone / 639.9 / 767.1 / 943.3 / 949.4
3-Pentanone / 675.4 / 809.8 / 960.8 / 996.9
2-Pentanone / 665.4 / 799.3 / 973.9 / 996.2
* 4-Methyl-2-pentanone / 720.1 / 841.8 / 1027.1 / 1025.2
3-Methyl-2-pentanone / 733.5 / 859.6 / 1036.1 / 1033.9
3-Hexanone / 764.1 / 893.6 / 1048.4 / 1068.0
2-Hexanone / 767.0 / 901.3 / 1081.5 / 1097.2
4-Heptanone / 851.8 / 976.1 / 1134.5 / 1139.4
* 5-Methyl-2-hexanone / 835.4 / 964.3 / 1161.3 / 1156.1
* 3-Heptanone / 864.9 / 994.4 / 1153.6 / 1167.2
2-Heptanone / 867.5 / 1000.1 / 1184.3 / 1195.8
2-Methyl-3-heptanone / 917.5 / 1031.9 / 1194.2 / 1178.7
5-Methyl-3-heptanone / 921.7 / 1041.5 / 1206.9 / 1200.1
* 3-Octanone / 964.8 / 1094.9 / 1255.5 / 1265.5
Acetaldehyde / 360.4 / 487.9 / 630.4 / 715.8
* Propanal / 472.7 / 604.5 / 739.4 / 808.8
Isobutanal / 540.3 / 660.5 / 803.7 / 830.4
Butanal / 571.1 / 702.5 / 843.1 / 894.8
2-Methyl butanal / 645.3 / 767.5 / 913.3 / 931.2
Pentaldehyde / 674.4 / 807.4 / 953.8 / 998.1
2-Ethyl butanal / 742.1 / 862.7 / 1009.6 / 1018.0
* Hexanal / 776.5 / 909.9 / 1059.3 / 1098.3
Heptanal / 877.2 / 1009.8 / 1162.7 / 1199.6
2-Ethyl hexanal / 933.2 / 1049.3 / 1205.4 / 1197.8
Octanal / 977.8 / 1110.9 / 1265.5 / 1298.8

Note: Experimental values are from [28].

S. Table 21 The topological indexes and MR of aldehydes and ketones

Compound / Nt / P2 / P3 / MR
Acetone / 0.5048 / 3 / 0 / 16.19
* 2-Butanone / 0.6876 / 4 / 2 / 20.82
3-Methyl-2-butanone / 0.8433 / 6 / 4 / 25.40
3-Pentanone / 0.8633 / 5 / 4 / 25.45
2-Pentanone / 0.8715 / 5 / 3 / 25.42
* 4-Methyl-2-pentanone / 1.0236 / 7 / 4 / 29.97
3-Methyl-2-pentanone / 1.0112 / 7 / 6 / 30.00
3-Hexanone / 1.0389 / 6 / 5 / 30.05
2-Hexanone / 1.0504 / 6 / 4 / 30.02
4-Heptanone / 1.2053 / 7 / 6 / 34.65
* 5-Methyl-2-hexanone / 1.1973 / 8 / 5 / 34.57
* 3-Heptanone / 1.2093 / 7 / 6 / 34.65
2-Heptanone / 1.2219 / 7 / 5 / 34.62
2-Methyl-3-heptanone / 1.3439 / 9 / 8 / 39.23
5-Methyl-3-heptanone / 1.3359 / 9 / 8 / 39.20
* 3-Octanone / 1.3729 / 8 / 7 / 39.25
Acetaldehyde / 0.3370 / 1 / 0 / 11.72
* Propanal / 0.5173 / 2 / 1 / 16.35
Isobutanal / 0.6875 / 4 / 2 / 20.92
Butanal / 0.7125 / 3 / 2 / 20.95
2-Methyl butanal / 0.8631 / 5 / 3 / 25.52
Pentaldehyde / 0.8972 / 4 / 3 / 25.55
2-Ethyl butanal / 1.0260 / 6 / 6 / 30.12
* Hexanal / 1.0776 / 5 / 4 / 30.15
Heptanal / 1.2445 / 6 / 5 / 34.75
2-Ethyl hexanal / 1.3522 / 8 / 8 / 38.56
Octanal / 1.4067 / 7 / 6 / 39.35

S. Table 22 The experimental RI(Exp.) and calculated RI before cross validation (Cal.)

and predicted RI after cross validation (Pre.) of aldehydes and ketones

Compound / HP-1 / HP-50
Exp. / Cal. / Pre. / Exp. / Cal. / Pre.
Acetone / 469.7 / 453.2 / 452.7 / 606.3 / 582.9 / 582.0
* 2-Butanone / 574.7 / 557.5 / 557.0 / 711.6 / 686.8 / 685.7
3-Methyl-2-butanone / 639.9 / 639.3 / 640.6 / 767.1 / 763.8 / 764.0
3-Pentanone / 675.4 / 657.6 / 657.0 / 809.8 / 786.2 / 784.9
2-Pentanone / 665.4 / 662.5 / 661.9 / 799.3 / 791.3 / 790.0
* 4-Methyl-2-pentanone / 720.1 / 742.1 / 743.4 / 841.8 / 866.1 / 866.1
3-Methyl-2-pentanone / 733.5 / 734.6 / 736.0 / 859.6 / 858.4 / 858.5
3-Hexanone / 764.1 / 757.6 / 757.0 / 893.6 / 885.6 / 884.2
2-Hexanone / 767.0 / 764.6 / 763.8 / 901.3 / 892.8 / 891.2
4-Heptanone / 851.8 / 852.0 / 851.5 / 976.1 / 979.3 / 977.7
* 5-Methyl-2-hexanone / 835.4 / 841.0 / 842.2 / 964.3 / 964.3 / 964.2
* 3-Heptanone / 864.9 / 854.5 / 853.9 / 994.4 / 981.7 / 980.2
2-Heptanone / 867.5 / 862.1 / 861.4 / 1000.1 / 989.6 / 987.9
2-Methyl-3-heptanone / 917.5 / 923.4 / 924.9 / 1031.9 / 1045.6 / 1045.6
5-Methyl-3-heptanone / 921.7 / 918.6 / 920.2 / 1041.5 / 1040.6 / 1040.7
* 3-Octanone / 964.8 / 947.2 / 946.7 / 1094.9 / 1073.7 / 1072.1
Acetaldehyde / 360.4 / 364.1 / 361.9 / 487.9 / 498.4 / 496.2
* Propanal / 472.7 / 466.9 / 464.7 / 604.5 / 600.7 / 598.4
Isobutanal / 540.3 / 557.5 / 556.9 / 660.5 / 686.7 / 685.6
Butanal / 571.1 / 578.8 / 576.3 / 702.5 / 712.3 / 709.6
2-Methyl butanal / 645.3 / 657.5 / 656.9 / 767.5 / 786.1 / 784.8
Pentaldehyde / 674.4 / 684.3 / 681.7 / 807.4 / 817.3 / 814.4
2-Ethyl butanal / 742.1 / 749.8 / 749.3 / 862.7 / 877.6 / 876.2
* Hexanal / 776.5 / 787.2 / 784.6 / 909.9 / 919.7 / 916.6
Heptanal / 877.2 / 882.0 / 879.4 / 1009.8 / 1013.6 / 1010.5
2-Ethyl hexanal / 933.2 / 934.7 / 934.4 / 1049.3 / 1060.8 / 1059.3
Octanal / 977.8 / 973.9 / 971.4 / 1110.9 / 1104.7 / 1101.5

Note: Experimental values are from [28].

S. Table 23The experimental RI(Exp.) and calculated RI before cross validation (Cal.)

and predicted RI after cross validation (Pre.) of aldehydes and ketones

Compound / DB-210 / Innowax
Exp. / Cal. / Pre. / Exp. / Cal. / Pre.
Acetone / 792.9 / 760.8 / 766.1 / 835.0 / 803.1 / 806.9
* 2-Butanone / 882.1 / 851.6 / 852.6 / 919.8 / 886.9 / 886.8
3-Methyl-2-butanone / 943.3 / 937.9 / 940.9 / 949.4 / 944.6 / 946.3
3-Pentanone / 960.8 / 938.0 / 934.9 / 996.9 / 965.8 / 961.9
2-Pentanone / 973.9 / 959.8 / 961.9 / 996.2 / 987.7 / 988.7
* 4-Methyl-2-pentanone / 1027.1 / 1060.6 / 1069.9 / 1025.2 / 1059.3 / 1066.9
3-Methyl-2-pentanone / 1036.1 / 1019.6 / 1018.3 / 1033.9 / 1018.3 / 1016.1
3-Hexanone / 1048.4 / 1041.1 / 1039.0 / 1068.0 / 1061.0 / 1058.1
2-Hexanone / 1081.5 / 1064.9 / 1068.1 / 1097.2 / 1085.1 / 1087.1
4-Heptanone / 1134.5 / 1138.6 / 1137.5 / 1139.4 / 1150.0 / 1148.0
* 5-Methyl-2-hexanone / 1161.3 / 1162.5 / 1172.9 / 1156.1 / 1153.3 / 1161.8
* 3-Heptanone / 1153.6 / 1141.0 / 1140.0 / 1167.2 / 1152.7 / 1150.8
2-Heptanone / 1184.3 / 1165.5 / 1169.7 / 1195.8 / 1177.6 / 1180.5
2-Methyl-3-heptanone / 1194.2 / 1214.4 / 1215.3 / 1178.7 / 1196.1 / 1195.9
5-Methyl-3-heptanone / 1206.9 / 1209.5 / 1210.4 / 1200.1 / 1190.7 / 1190.5
* 3-Octanone / 1255.5 / 1236.8 / 1236.8 / 1265.5 / 1239.8 / 1238.8
Acetaldehyde / 630.4 / 633.6 / 626.4 / 715.8 / 704.5 / 696.9
* Propanal / 739.4 / 739.6 / 733.4 / 808.8 / 802.9 / 796.3
Isobutanal / 803.7 / 851.5 / 852.6 / 830.4 / 886.8 / 886.8
Butanal / 843.1 / 854.7 / 849.6 / 894.8 / 911.4 / 905.8
2-Methyl butanal / 913.3 / 954.6 / 956.7 / 931.2 / 982.0 / 983.0
Pentaldehyde / 953.8 / 963.4 / 959.4 / 998.1 / 1012.8 / 1008.1
2-Ethyl butanal / 1009.6 / 1016.5 / 1009.1 / 1018.0 / 1035.9 / 1028.2
* Hexanal / 1059.3 / 1069.4 / 1066.5 / 1098.3 / 1111.2 / 1107.6
Heptanal / 1162.7 / 1167.2 / 1165.3 / 1199.6 / 1200.5 / 1197.8
2-Ethyl hexanal / 1205.4 / 1207.4 / 1202.1 / 1197.8 / 1209.4 / 1203.6
Octanal / 1265.5 / 1262.0 / 1261.2 / 1298.8 / 1286.6 / 1284.9

Note: Experimental values are from [28].

S. Table24 The gas chromatographic retention indexes on different stationaryphases of mercaptans

Compound / Apiezon M / OV-17 / TritonX 305 / PEG-1000
* Ethyl mercaptan / 517 / 599 / 696 / 753
1-Propyl mercaptan / 623 / 703 / 801 / 857
2-Propyl mercaptan / 566 / 637 / 727 / 773
1-Butyl mercaptan / 726 / 806 / 904 / 960
* 2-Butyl mercaptan / 679 / 749 / 840 / 887
2-Methyl-1-propyl mercaptan / 691 / 767 / 863 / 910
2-Methyl-2-propyl mercaptan / 602 / 663 / 745 / 779
1-Pentyl mercaptan / 828 / 908 / 1007 / 1063
* 2-Pentyl mercaptan / 782 / 853 / 945 / 992
2-Methyl-2-butyl mercaptan / 728 / 796 / 879 / 918
3-Methyl-1-butyl mercaptan / 794 / 871 / 968 / 1017
1-Hexyl mercaptan / 930 / 1010 / 1109 / 1165
* 2-Hexyl mercaptan / 883 / 956 / 1048 / 1095
1-Heptyl mercaptan / 1031 / 1111 / 1211 / 1267
1-Octyl mercaptan / 1132 / 1212 / 1313 / 1369
2-Octyl mercaptan / 1082 / 1158 / 1249 / 1298
1-Nonyl mercaptan / 1233 / 1313 / 1415 / 1470
* 1-Decyl mercaptan / 1334 / 1414 / 1517 / 1571
1-Undecyl mercaptan / 1435 / 1515 / 1619 / 1672
1-Dodecyl mercaptan / 1536 / 1616 / 1721 / 1773

Note: Experimental values are from [27].

S. Table25 The topological indexes and MR of mercaptans

Compound / Nt / P2 / P3 / MR
* Ethyl mercaptan / 0.3460 / 1 / 0 / 19.14
1-Propyl mercaptan / 0.5366 / 2 / 1 / 23.66
2-Propyl mercaptan / 0.5185 / 3 / 0 / 23.55
1-Butyl mercaptan / 0.7263 / 3 / 2 / 28.26
* 2-Butyl mercaptan / 0.7020 / 4 / 2 / 28.08
2-Methyl-1-propyl mercaptan / 0.7023 / 4 / 2 / 28.13
2-Methyl-2-propyl mercaptan / 0.6752 / 6 / 0 / 28.19
1-Pentyl mercaptan / 0.9103 / 4 / 3 / 32.86
* 2-Pentyl mercaptan / 0.8847 / 5 / 3 / 32.68
2-Methyl-2-butyl mercaptan / 0.8484 / 7 / 3 / 32.72
3-Methyl-1-butyl mercaptan / 0.8855 / 5 / 3 / 32.81
1-Hexyl mercaptan / 1.0868 / 5 / 4 / 37.46
* 2-Hexyl mercaptan / 1.0622 / 6 / 4 / 37.28
1-Heptyl mercaptan / 1.2552 / 6 / 5 / 42.06
1-Octyl mercaptan / 1.4158 / 7 / 6 / 46.67
2-Octyl mercaptan / 1.3949 / 8 / 6 / 46.68
1-Nonyl mercaptan / 1.5690 / 8 / 7 / 51.27
* 1-Decyl mercaptan / 1.7153 / 9 / 8 / 55.87
1-Undecyl mercaptan / 1.8552 / 10 / 9 / 60.47
1-Dodecyl mercaptan / 1.9892 / 11 / 10 / 65.07

S. Table26The experimental RI(Exp.) and calculated RI before cross validation (Cal.)

and predicted RI after cross validation (Pre.) of mercaptans

Compound / Apiezon M / OV-17
Exp. / Cal. / Pre. / Exp. / Cal. / Pre.
* Ethyl mercaptan / 517 / 489 / 484 / 599 / 568 / 564
1-Propyl mercaptan / 623 / 606 / 602 / 703 / 685 / 682
2-Propyl mercaptan / 566 / 553 / 553 / 637 / 625 / 625
1-Butyl mercaptan / 726 / 722 / 719 / 806 / 802 / 799
* 2-Butyl mercaptan / 679 / 687 / 686 / 749 / 762 / 762
2-Methyl-1-propyl mercaptan / 691 / 687 / 687 / 767 / 762 / 763
2-Methyl-2-propyl mercaptan / 602 / 586 / 593 / 663 / 647 / 653
1-Pentyl mercaptan / 828 / 835 / 833 / 908 / 915 / 913
* 2-Pentyl mercaptan / 782 / 799 / 799 / 853 / 874 / 875
2-Methyl-2-butyl mercaptan / 728 / 736 / 741 / 796 / 802 / 809
3-Methyl-1-butyl mercaptan / 794 / 799 / 800 / 871 / 875 / 876
1-Hexyl mercaptan / 930 / 943 / 942 / 1010 / 1023 / 1022
* 2-Hexyl mercaptan / 883 / 908 / 909 / 956 / 983 / 985
1-Heptyl mercaptan / 1031 / 1046 / 1046 / 1111 / 1126 / 1126
1-Octyl mercaptan / 1132 / 1145 / 1146 / 1212 / 1225 / 1226
2-Octyl mercaptan / 1082 / 1112 / 1115 / 1158 / 1187 / 1191
1-Nonyl mercaptan / 1233 / 1239 / 1241 / 1313 / 1319 / 1321
* 1-Decyl mercaptan / 1334 / 1329 / 1332 / 1414 / 1408 / 1412
1-Undecyl mercaptan / 1435 / 1415 / 1419 / 1515 / 1494 / 1499
1-Dodecyl mercaptan / 1536 / 1497 / 1502 / 1616 / 1576 / 1582

Note: Experimental values are from [27].

S. Table 27The experimental RI(Exp.) and calculated RI before cross validation (Cal.) and

predicted RI after cross validation (Pre.) of mercaptans

Compound / TritonX 305 / PEG-1000
Exp. / Cal. / Pre. / Exp. / Cal. / Pre.
* Ethyl mercaptan / 696 / 664 / 660 / 753 / 718 / 715
1-Propyl mercaptan / 801 / 782 / 779 / 857 / 837 / 834
2-Propyl mercaptan / 727 / 715 / 715 / 773 / 762 / 762
1-Butyl mercaptan / 904 / 900 / 897 / 960 / 955 / 953
* 2-Butyl mercaptan / 840 / 855 / 856 / 887 / 904 / 905
2-Methyl-1-propyl mercaptan / 863 / 855 / 856 / 910 / 904 / 905
2-Methyl-2-propyl mercaptan / 745 / 727 / 734 / 779 / 760 / 768
1-Pentyl mercaptan / 1007 / 1014 / 1012 / 1063 / 1069 / 1068
* 2-Pentyl mercaptan / 945 / 968 / 970 / 992 / 1017 / 1019
2-Methyl-2-butyl mercaptan / 879 / 886 / 894 / 918 / 923 / 932
3-Methyl-1-butyl mercaptan / 968 / 968 / 970 / 1017 / 1018 / 1020
1-Hexyl mercaptan / 1109 / 1123 / 1122 / 1165 / 1179 / 1178
* 2-Hexyl mercaptan / 1048 / 1078 / 1080 / 1095 / 1127 / 1130
1-Heptyl mercaptan / 1211 / 1227 / 1227 / 1267 / 1283 / 1283
1-Octyl mercaptan / 1313 / 1326 / 1327 / 1369 / 1381 / 1383
2-Octyl mercaptan / 1249 / 1283 / 1288 / 1298 / 1332 / 1337
1-Nonyl mercaptan / 1415 / 1421 / 1423 / 1470 / 1475 / 1478
* 1-Decyl mercaptan / 1517 / 1511 / 1514 / 1571 / 1564 / 1568
1-Undecyl mercaptan / 1619 / 1596 / 1601 / 1672 / 1650 / 1655
1-Dodecyl mercaptan / 1721 / 1679 / 1685 / 1773 / 1731 / 1737

Note: Experimental values are from [27].

S. Table28 Topological descriptor values and experimental and calculated BP values for alkanes

No. / Compounds / Nt / P2 / P3 / BP(exp.) / BP(cal.)
1 / Propane / 0.3346 / 1 / 0 / -41.9 / -17.8
2 / Butane / 0.5255 / 2 / 1 / -0.4 / 11.5
3 / Isobutane / 0.5068 / 3 / 0 / -11.6 / 8.7
4 / Pentane / 0.7164 / 3 / 2 / 36.2 / 40.9
5 / Isopentane / 0.6916 / 4 / 2 / 28.0 / 37.1
6 / 2,2-Dimedlypropane / 0.6638 / 6 / 0 / 9.6 / 32.8
7 / Hexane / 0.9016 / 4 / 3 / 68.3 / 69.4
8 / 2-Methylpentane / 0.8762 / 5 / 3 / 60.3 / 65.5
9 / 3-Methylpentane / 0.8680 / 5 / 4 / 63.3 / 64.2
10 / 2,2-Dimethylbutane / 0.8391 / 7 / 3 / 49.9 / 59.8
11 / 2,3-Dimethylbutane / 0.8482 / 6 / 4 / 58.0 / 61.2
12 / Heptane / 1.0793 / 5 / 4 / 98.4 / 96.7
13 / 2-Methylhexane / 1.0549 / 6 / 4 / 90.1 / 93.0
14 / 3-Methylhexane / 1.0434 / 6 / 5 / 91.9 / 91.2
15 / 3-Ethylpentane / 1.0312 / 6 / 6 / 93.5 / 89.3
16 / 2,2,3-Trimethylbutane / 0.9866 / 9 / 6 / 80.9 / 82.5
17 / 2,2-Dimethylpentane / 1.0163 / 8 / 4 / 79.2 / 87.1
18 / 2,3-Dimethylpentane / 1.0162 / 7 / 6 / 89.8 / 87.0
19 / 2,4-Dimethylpentane / 1.0243 / 7 / 4 / 80.5 / 88.3
20 / 3,3-Dimethylpentane / 1.0030 / 8 / 6 / 86.1 / 85.0
21 / Octane / 1.2488 / 6 / 5 / 125.7 / 122.8
22 / 2,2-Dimedlyhexane / 1.1888 / 9 / 5 / 106.8 / 113.6
23 / 2,3-Dimedlyhexane / 1.1844 / 8 / 7 / 115.6 / 112.9
24 / 2,4-Dimedlyhexane / 1.1885 / 8 / 6 / 109.4 / 113.5
25 / 2,5-Dimedlyhexane / 1.2018 / 8 / 5 / 109.1 / 115.6
26 / 3,3-Gimedlyhexane / 1.1700 / 9 / 7 / 112.0 / 110.7
27 / 3,4-Dimedlyhexane / 1.1746 / 8 / 8 / 117.7 / 111.4
28 / 3-Ethylhexane / 1.1957 / 7 / 7 / 118.5 / 114.7
29 / 3-Ethyl-2-methylpentane / 1.1695 / 8 / 8 / 115.7 / 110.6
30 / 3-Methyl-3-ethylpentane / 1.1543 / 9 / 9 / 118.3 / 108.3
31 / 2-Methylheptane / 1.2261 / 7 / 5 / 117.7 / 119.3
32 / 3-Methylheptane / 1.2136 / 7 / 6 / 118.9 / 117.4
33 / 4-Methylheptane / 1.2096 / 7 / 6 / 117.7 / 116.8
34 / 2,2,3-Trimethylpentane / 1.1470 / 10 / 8 / 109.9 / 107.2
35 / 2,2,4-Trimethylpentane / 1.1618 / 10 / 5 / 99.2 / 109.4
36 / 2,3,3-Trimethylpentane / 1.1417 / 10 / 9 / 114.8 / 106.3
37 / 2,3,4-Trimethylpentane / 1.1572 / 9 / 8 / 113.5 / 108.7
38 / 2,2,3,3-Tetramethylbutane / 1.1169 / 12 / 9 / 106.5 / 102.5
39 / Nonane / 1.4102 / 7 / 6 / 150.8 / 147.7
40 / 2,2-Dimethylheptane / 1.3545 / 10 / 6 / 132.7 / 139.1
41 / 2,3-Dimethylheptane / 1.3481 / 9 / 8 / 140.5 / 138.1
42 / 2,4-Dimethylheptane / 1.3479 / 9 / 7 / 132.9 / 138.1
43 / 2,5-Dimethylheptane / 1.3540 / 9 / 7 / 136.0 / 139.0
44 / 2,6-Dimethylheptane / 1.3673 / 9 / 6 / 135.4 / 141.1
45 / 3,4-Dimethylheptane / 1.3337 / 9 / 9 / 140.6 / 135.9
46 / 3,5-Dimethylheptane / 1.3401 / 9 / 8 / 136.0 / 136.9
47 / 4,4-Dimethylheptane / 1.3269 / 10 / 8 / 135.2 / 134.8
48 / 3,3-Diethylpentane / 1.2940 / 10 / 12 / 146.3 / 129.8
49 / 3-Ethylheptan / 1.3566 / 8 / 8 / 143.2 / 139.4
50 / 4-Ethyheptane / 1.3500 / 8 / 8 / 141.2 / 138.4
51 / 2,2-Dimethyl-3-ethylpentane / 1.2922 / 11 / 10 / 133.8 / 129.5
52 / 2,3-Dimethyl-3-ethylpentane / 1.2841 / 11 / 12 / 144.7 / 128.3
53 / 2,4-Dimethyl-3-ethylpentane / 1.3004 / 10 / 10 / 136.7 / 130.8
54 / 3-Ethyl-2-methylhexane / 1.3260 / 9 / 9 / 138.0 / 134.7
55 / 3-Ethy-3-methylhexane / 1.3108 / 10 / 10 / 140.6 / 132.4
56 / 4-Ethyl-2-methylhexane / 1.3328 / 9 / 8 / 133.8 / 135.8
57 / 2-Methyloctane / 1.3895 / 8 / 6 / 143.3 / 144.5
58 / 3-Methyloctane / 1.3768 / 8 / 7 / 144.2 / 142.5
59 / 4-Methyloctane / 1.3709 / 8 / 7 / 142.4 / 141.6
60 / 2,2,3-Trimethylhexane / 1.3089 / 11 / 9 / 133.6 / 132.1
61 / 2,2,4-Trimethylhexane / 1.3156 / 11 / 7 / 126.5 / 133.1
62 / 2,2,5-Trimethylhexane / 1.3302 / 11 / 6 / 124.1 / 135.4
63 / 2,3,3-Trimethylhexane / 1.3013 / 11 / 10 / 137.7 / 130.9
64 / 2,3,4-Trimethylhexane / 1.3085 / 10 / 10 / 139.1 / 132.0
65 / 2,3,5-Trimethylhexane / 1.3234 / 10 / 8 / 131.4 / 134.3
66 / 2,4,4-Trimethylhexane / 1.3082 / 11 / 8 / 130.7 / 132.0
67 / 3,3,4-Trimethylhexane / 1.2926 / 11 / 11 / 140.5 / 129.6
68 / 2,2,3,3-Tetramethylpentane / 1.2648 / 13 / 12 / 140.4 / 125.3
69 / 2,2,3,4-Tetramethylpentane / 1.2816 / 12 / 10 / 133.0 / 127.9
70 / 2,2,4,4-Tetramethylpentane / 1.2892 / 13 / 6 / 122.3 / 129.0
71 / 2,3,3,4-Tetramethylpentane / 1.2736 / 12 / 12 / 141.7 / 126.6
72 / Decane / 1.5641 / 8 / 7 / 174.2 / 171.3
73 / 2-Methylnonane / 1.5451 / 9 / 7 / 167.0 / 168.4
74 / 3-Methylnonane / 1.5328 / 9 / 8 / 167.8 / 166.5
75 / 4-Methylnonane / 1.5260 / 9 / 8 / 165.7 / 165.5
76 / 5-Methylnonane / 1.5238 / 9 / 8 / 165.2 / 165.1
77 / 3-Ethyloctane / 1.5121 / 9 / 9 / 166.5 / 163.3
78 / 4-Ethyloctane / 1.5020 / 9 / 9 / 163.7 / 161.8
79 / 2,2-Dimethyloctane / 1.5129 / 11 / 7 / 156.9 / 163.5
80 / 2,3-Dimethyloctane / 1.5054 / 10 / 9 / 164.3 / 162.3
81 / 2,4-Dimethyloctane / 1.5029 / 10 / 8 / 155.9 / 161.9
82 / 2,5-Dimethyloctane / 1.5051 / 10 / 8 / 158.5 / 162.3
83 / 2,6-Dimethyloctane / 1.5122 / 10 / 8 / 160.4 / 163.4
84 / 2,7-Dimethyloctane / 1.5210 / 10 / 7 / 159.9 / 164.7
85 / 3,3-Dimethyloctane / 1.4917 / 11 / 9 / 161.2 / 160.2
86 / 3,4-Dimethyloctane / 1.4893 / 10 / 10 / 161.4 / 159.8
87 / 3,5-Dimethyloctane / 1.4915 / 10 / 9 / 159.4 / 160.2
88 / 3,6-Dimethyloctane / 1.4988 / 10 / 9 / 160.8 / 161.3
89 / 4,4-Dimethyloctane / 1.4815 / 11 / 9 / 157.5 / 158.6
90 / 4,5-Dimethyloctane / 1.4840 / 10 / 10 / 162.1 / 159.0
91 / 4-Propylheptane / 1.4939 / 9 / 9 / 157.5 / 160.5
92 / 4-Isopropylheptane / 1.4720 / 10 / 10 / 158.9 / 157.2
93 / 3-Ehyl-2-methylheptane / 1.4804 / 10 / 10 / 161.2 / 158.5
94 / 4-Ethyl-2-methylheptane / 1.4800 / 10 / 9 / 156.2 / 158.4
95 / 5-Ethyl-2-methylheptane / 1.4905 / 10 / 9 / 159.7 / 160.0
96 / 3-Ethyl-3-methylheptane / 1.4918 / 11 / 11 / 163.8 / 160.2
97 / 4-Ethyl-3-methylheptane / 1.4656 / 10 / 11 / 162.2 / 156.2
98 / 3-Ethyl-5-methylheptane / 1.4765 / 10 / 10 / 158.2 / 157.9
99 / 3-Ethyl-4-methylheptane / 1.4686 / 10 / 11 / 163.0 / 156.6
100 / 4-Ethyl-4-methylheptane / 1.4572 / 11 / 11 / 160.8 / 154.9
101 / 2,2,3-Trimethylheptane / 1.4672 / 12 / 10 / 157.6 / 156.4
102 / 2,2,4-Trimethylheptane / 1.4694 / 12 / 8 / 148.3 / 156.8
103 / 2,2,5-Trimethylheptane / 1.4770 / 12 / 8 / 150.8 / 157.9
104 / 2,2,6-Trimethylheptane / 1.4911 / 12 / 7 / 148.9 / 160.1
105 / 2,3,3-Trimethylheptane / 1.4586 / 12 / 11 / 160.2 / 155.1
106 / 2,3,4-Trimethylheptane / 1.4611 / 11 / 11 / 159.9 / 155.5
107 / 2,3,5-Trimethylheptane / 1.4689 / 11 / 10 / 160.7 / 156.7
108 / 2,3,6-Trimethylheptane / 1.4832 / 11 / 9 / 156.0 / 158.9
109 / 2,4,4-Trimethylheptane / 1.4607 / 12 / 9 / 151.0 / 155.4
110 / 2,4,5-Trimethylheptane / 1.4664 / 11 / 10 / 156.5 / 156.3
111 / 2,4,6-Trimethylheptane / 1.4808 / 11 / 8 / 147.6 / 158.5
112 / 2,5,5-Trimethylheptane / 1.4688 / 12 / 9 / 152.8 / 156.7
113 / 3,3,4-Trimethylheptane / 1.4459 / 12 / 12 / 161.9 / 153.2
114 / 3,3,5-Trimethylheptane / 1.4540 / 12 / 10 / 155.7 / 154.4
115 / 3,4,5-Trimethylheptane / 1.4514 / 11 / 12 / 162.5 / 154.0
116 / 3,4-Diethylhexane / 1.4526 / 10 / 12 / 163.9 / 154.2
117 / 3-Ethyl-2,2-dimethylhexane / 1.5258 / 12 / 11 / 156.1 / 165.4
118 / 4-Ethyl-2,2-dimethylhexane / 1.4535 / 12 / 9 / 147.0 / 154.3
119 / 3-Ethyl-2,3-dimethylhexane / 1.4330 / 12 / 13 / 163.7 / 151.2
120 / 4-Ethyl-2,3-dimethylhexane / 1.4448 / 11 / 12 / 160.9 / 153.0
121 / 3-Ethyl-2,4-dimethylhexane / 1.4423 / 11 / 12 / 160.1 / 152.6
122 / 4-Ethyl-2,4-dimethylhexane / 1.4417 / 12 / 11 / 161.1 / 152.5
123 / 3-Ethyl-2,5-dimethylhexane / 1.4571 / 11 / 10 / 154.1 / 154.9
124 / 4-Ethyl-3,3-dimethylhexane / 1.4290 / 12 / 13 / 162.9 / 150.6
125 / 3-Ethyl-3,4-dimethylhexane / 1.4258 / 12 / 14 / 162.2 / 150.1
126 / 2,2,3,3-Tetramethylhexane / 1.4182 / 14 / 13 / 160.3 / 148.9
127 / 2,2,3,4-Tetramethylhexane / 1.4270 / 13 / 12 / 158.8 / 150.2
128 / 2,2,3,5-Tetramethylhexane / 1.4428 / 13 / 10 / 148.4 / 152.7
129 / 2,2,4,4-Tetramethylhexane / 1.4295 / 14 / 9 / 153.8 / 150.6
130 / 2,2,4,5-Tetramethylhexane / 1.4453 / 13 / 9 / 147.9 / 153.1
131 / 2,3,4,5-Tetramethylhexane / 1.4366 / 12 / 12 / 156.2 / 151.7
132 / 2,4-Dimethyl-3-isopropylpentane / 1.4237 / 12 / 12 / 157.1 / 149.7
133 / 3-Ethyl-2,2,4-trimethylpentane / 1.4169 / 13 / 12 / 155.3 / 148.7
134 / Undecane / 1.7109 / 9 / 8 / 195.9 / 193.9
135 / Dodecane / 1.8513 / 10 / 9 / 216.3 / 215.5
136 / Tridecane / 1.9858 / 11 / 10 / 235.5 / 236.2
137 / Tetradecane / 2.1147 / 12 / 11 / 253.6 / 256.1
138 / Pentandecane / 2.2387 / 13 / 12 / 270.7 / 275.1
139 / Hexadecane / 2.3581 / 14 / 13 / 286.9 / 293.5
140 / Heptadecane / 2.4731 / 15 / 14 / 302.2 / 311.2
141 / Octodecane / 2.5842 / 16 / 15 / 316.7 / 328.3
142 / Nonadecane / 2.6917 / 17 / 16 / 329.0 / 344.8
143 / Larane / 2.7957 / 18 / 17 / 343.8 / 360.8

Note: Experimental values are from [33].

S. Table29Topological descriptor values and experimental and calculated BP values for hydrocarbons

No. / Compounds / Nt / P2 / P3 / BP(exp.) / BP(cal.)
1 / Butane / 0.5255 / 2 / 1 / -0.9 / 2.5
2 / Pentane / 0.7164 / 3 / 2 / 35.7 / 35.1
3 / Hexane / 0.9016 / 4 / 3 / 68.3 / 66.3
4 / Heptane / 1.0793 / 5 / 4 / 98.4 / 95.8
5 / Octane / 1.2488 / 6 / 5 / 125.7 / 123.4
6 / Nonane / 1.4102 / 7 / 6 / 150.8 / 149.1
7 / Decane / 1.5641 / 8 / 7 / 174.2 / 173.1
8 / Undecane / 1.7109 / 9 / 8 / 195.9 / 195.4
9 / Dodecane / 1.8513 / 10 / 9 / 216.3 / 216.2
10 / Tridecane / 1.9858 / 11 / 10 / 235.5 / 235.6
11 / Tetradecane / 2.1147 / 12 / 11 / 253.6 / 253.7
12 / Pentandecane / 2.2387 / 13 / 12 / 270.7 / 270.7
13 / Hexadecane / 2.3581 / 14 / 13 / 286.9 / 286.6
14 / Heptadecane / 2.4731 / 15 / 14 / 302.2 / 301.5
15 / Octodecane / 2.5842 / 16 / 15 / 316.7 / 315.4
16 / Nonadecane / 2.6917 / 17 / 16 / 329.0 / 328.6
17 / Larane / 2.7957 / 18 / 17 / 343.8 / 340.9
18 / Propene / 0.3282 / 1 / 0 / -48.1 / -31.6
19 / 1-Butene / 0.5187 / 2 / 1 / -6.6 / 0.9
20 / 1-Pentene / 0.7102 / 3 / 2 / 29.6 / 33.6
21 / 1-Hexene / 0.8962 / 4 / 3 / 63.1 / 65.1
22 / 1-Heptene / 1.0745 / 5 / 4 / 93.3 / 94.7
23 / 1-Octene / 1.2446 / 6 / 5 / 120.9 / 122.4
24 / 1-Nonene / 1.4065 / 7 / 6 / 146.5 / 148.2
25 / 1-Decene / 1.5608 / 8 / 7 / 170.3 / 172.3
26 / 1-Undecene / 1.7080 / 9 / 8 / 192.3 / 194.7
27 / 1-Dodecene / 1.8487 / 10 / 9 / 213.0 / 215.6
28 / 1-Tridecene / 1.9834 / 11 / 10 / 232.4 / 235.0
29 / 1-Tetradecene / 2.1126 / 12 / 11 / 250.8 / 253.2
30 / 1-Pentadecene / 2.2368 / 13 / 12 / 268.1 / 270.2
31 / 1-Hexadecene / 2.3563 / 14 / 13 / 284.5 / 286.2
32 / 1-Heptadecene / 2.4715 / 15 / 14 / 300.0 / 301.1
33 / 1-Octadecene / 2.5828 / 16 / 15 / 314.5 / 315.1
34 / 1-Nonadecene / 2.6903 / 17 / 16 / 328.7 / 328.2
35 / 1-Eicosene / 2.7944 / 18 / 17 / 342.0 / 340.6
36 / Propyne / 0.3249 / 1 / 0 / -23.6 / -32.4
37 / Butyne / 0.5149 / 2 / 1 / 7.7 / 0.0
38 / 1-Pentyne / 0.7065 / 3 / 2 / 39.8 / 32.8
39 / 1-Hexyne / 0.8928 / 4 / 3 / 71.0 / 64.3
40 / 1-Heptyne / 1.0715 / 5 / 4 / 99.4 / 94.0
41 / 1-Nonyne / 1.4042 / 7 / 6 / 150.5 / 147.7
42 / 1-Decyne / 1.5587 / 8 / 7 / 173.7 / 171.8
43 / 1-Undecyne / 1.7062 / 9 / 8 / 194.7 / 194.3
44 / 1-Dodecyne / 1.8470 / 10 / 9 / 214.7 / 215.2
45 / 1-Tridecyne / 1.9820 / 11 / 10 / 233.7 / 234.7
46 / 1-Pentadecyne / 2.2355 / 13 / 12 / 267.7 / 269.9

Note: Experimental values are from [33].

S. Table30Topological descriptor values and experimental and calculated BP values for aldehydes and ketones

No. / Compounds / Nt / P2 / P3 / BP(exp.) / BP(cal.)
1 / Aetaldehyde / 0.3370 / 1 / 0 / 20.8 / 26.4
2 / Propionaldehyde / 0.5173 / 2 / 1 / 48.8 / 51.2
3 / Butylaldehyde / 0.7125 / 3 / 2 / 75.7 / 78.3
4 / 2-Methylpropanal / 0.6875 / 3 / 0 / 64.4 / 74.5
5 / Pentaldehyde / 0.8972 / 4 / 3 / 103.0 / 103.8
6 / 2-Methyl butanal / 0.8631 / 5 / 3 / 92.5 / 96.5
7 / 3-Methyl butanal / 0.8713 / 5 / 4 / 92.5 / 97.8
8 / Hexanal / 1.0776 / 5 / 4 / 128.0 / 128.6
9 / 3-Methyl pentanal / 1.0385 / 6 / 5 / 118.0 / 120.6
10 / 2-Ethyl butanal / 1.0260 / 6 / 6 / 117.0 / 118.8
11 / Heptanal / 1.2445 / 6 / 5 / 152.8 / 151.5
12 / 3-Methyl hexanal / 1.2049 / 7 / 6 / 143.0 / 143.4
13 / 2,2-Dimethyl pentanal / 1.1648 / 9 / 5 / 126.5 / 133.1
14 / Octanal / 1.4067 / 7 / 6 / 171.0 / 173.6
15 / 2-Ethyl hexanal / 1.3522 / 8 / 8 / 160.0 / 163.3
16 / 2-Propyl pentanal / 1.3455 / 8 / 8 / 160.0 / 162.3
17 / Nonanal / 1.5604 / 8 / 7 / 191.0 / 194.5
18 / Decanal / 1.7075 / 9 / 8 / 208.5 / 214.3
19 / Undecanal / 1.8482 / 10 / 9 / 233.0 / 233.2
20 / Dodecanal / 1.9829 / 11 / 10 / 254.0 / 251.2
21 / Tridecanal / 2.1121 / 12 / 11 / 267.0 / 268.4
22 / Tetradecanal / 2.2363 / 13 / 12 / 287.0 / 284.9
23 / Pentadecanal / 2.3558 / 14 / 13 / 304.9 / 300.6
24 / Acetone / 0.5048 / 3 / 0 / 56.2 / 47.2
25 / 2-Butanone / 0.6876 / 4 / 2 / 79.6 / 72.4
26 / 2-Pentanone / 0.8715 / 5 / 3 / 102.0 / 97.8
27 / 3-Pentanone / 0.8633 / 5 / 4 / 101.7 / 96.6
28 / 3-Methyl-2-butanone / 0.8433 / 7 / 3 / 93.5 / 89.2
29 / 2-Hexanone / 1.0504 / 6 / 4 / 127.0 / 122.4
30 / 3-Hexanone / 1.0389 / 6 / 5 / 123.5 / 120.7
31 / 3-Methyl-2-pentanone / 1.0112 / 7 / 6 / 118.0 / 114.4
32 / 4-Methyl-2-pentanone / 1.0236 / 7 / 4 / 117.0 / 116.2
33 / 2-Methyl-3-pentanone / 1.0113 / 7 / 6 / 115.5 / 114.4
34 / 3,3-Dimethyl-2-butanone / 0.9817 / 9 / 6 / 106.0 / 105.6
35 / 2-Heptanone / 1.2219 / 7 / 5 / 151.4 / 145.9
36 / 3-Heptanone / 1.2093 / 7 / 6 / 147.0 / 144.0
37 / 4-Heptanone / 1.2053 / 7 / 6 / 144.0 / 143.4
38 / 3-Methyl-2-hexanone / 1.1797 / 8 / 7 / 143.5 / 137.5
39 / 4-Methyl-2-hexanone / 1.1838 / 8 / 6 / 139.0 / 138.1
40 / 5-Methyl-2-hexanone / 1.1973 / 8 / 5 / 144.0 / 140.1
41 / 2-Methyl-3-hexanone / 1.1782 / 8 / 7 / 135.0 / 137.2
42 / 4-Methyl-3-hexanone / 1.1683 / 8 / 8 / 134.5 / 135.7
43 / 5-Methyl-3-hexanone / 1.1839 / 8 / 6 / 135.0 / 138.1
44 / 2,2-Dimethyl-3-pentanone / 1.1418 / 10 / 8 / 125.6 / 127.5
45 / 2,4-Dimethyl-3-pentanone / 1.1523 / 9 / 8 / 125.4 / 131.2
46 / 4,4-Dimethyl-2-pentanone / 1.1568 / 10 / 5 / 126.4 / 129.7
47 / 2-Octanone / 1.3855 / 8 / 6 / 172.5 / 168.3
48 / 3-Octanone / 1.3729 / 8 / 7 / 167.5 / 166.4
49 / 4-Octanone / 1.3670 / 8 / 7 / 165.5 / 165.5
50 / 2-Methyl-4-heptanone / 1.3437 / 9 / 7 / 154.0 / 159.9
51 / 3-Methyl-4-heptanone / 1.3295 / 9 / 9 / 153.0 / 157.7
52 / 3-Methyl-2-heptanone / 1.3437 / 9 / 8 / 164.0 / 159.9
53 / 4-Methyl-2-heptanone / 1.3435 / 9 / 7 / 160.5 / 159.8
54 / 5-Methyl-2-heptanone / 1.3497 / 9 / 7 / 166.5 / 160.7
55 / 6-Methyl-2-heptanone / 1.3632 / 9 / 6 / 167.0 / 162.8
56 / 2-Methyl-3-heptanone / 1.3439 / 9 / 8 / 158.0 / 159.9
57 / 5-Methyl-3-heptanone / 1.3359 / 9 / 8 / 161.0 / 158.7
58 / 6-Methyl-3-heptanone / 1.3498 / 9 / 7 / 163.2 / 160.8
59 / 3,3-Dimethyl-2-hexanone / 1.2965 / 11 / 10 / 151.5 / 148.5
60 / 3,4-Dimethyl-2-hexanone / 1.3037 / 10 / 10 / 158.0 / 151.7
61 / 3,5-Dimethyl-2-hexanone / 1.3188 / 10 / 8 / 154.0 / 154.0
62 / 4,4-Dimethyl-2-hexanone / 1.3034 / 11 / 8 / 154.4 / 149.5
63 / 5,5-Dimethyl-2-hexanone / 1.3257 / 11 / 6 / 146.0 / 152.8
64 / 2,2-Dimethyl-3-hexanone / 1.3044 / 11 / 9 / 146.0 / 149.6
65 / 2,4-Dimethyl-3-hexanone / 1.3039 / 10 / 10 / 145.0 / 151.7
66 / 2,5-Dimethyl-3-hexanone / 1.3190 / 10 / 8 / 147.5 / 154.0
67 / 4,4-Dimethyl-3-hexanone / 1.2879 / 11 / 11 / 148.0 / 147.2
68 / 4,5-Dimethyl-3-hexanone / 1.3038 / 10 / 10 / 152.0 / 151.7
69 / 5,5-Dimethyl-3-hexanone / 1.3133 / 11 / 7 / 146.5 / 151.0
70 / 3-Ethyl-3-methyl-2-pentanone / 1.2791 / 11 / 12 / 153.8 / 145.9
71 / 3-Ethyl-4-methyl-2-pentanone / 1.2956 / 10 / 10 / 154.0 / 150.5
72 / 2-Nonanone / 1.5411 / 9 / 7 / 195.0 / 189.4
73 / 3-Nonanone / 1.5293 / 9 / 8 / 190.0 / 187.6
74 / 4-Nonanone / 1.5225 / 9 / 8 / 187.5 / 186.6
75 / 5-Nonanone / 1.5203 / 9 / 8 / 188.4 / 186.3
76 / 4-Methyl-2-octanone / 1.4990 / 10 / 8 / 184.0 / 180.9
77 / 5-Methyl-3-octanone / 1.4876 / 10 / 9 / 179.0 / 179.2
78 / 7-Methyl-3-octanone / 1.5087 / 10 / 8 / 182.5 / 182.4
79 / 3-Methyl-4-octanone / 1.4855 / 10 / 10 / 174.0 / 178.9
80 / 2,6-Dimethyl-3-heptanone / 1.4794 / 11 / 9 / 171.5 / 175.9
81 / 3,3-Dimethyl-2-heptanone / 1.4543 / 12 / 11 / 173.5 / 169.9
82 / 4,6-Dimethyl-2-heptanone / 1.4766 / 11 / 8 / 173.0 / 175.4
83 / 4,6-Dimethyl-3-heptanone / 1.4622 / 11 / 10 / 171.5 / 173.3
84 / 5,5-Dimethyl-3-heptanone / 1.4497 / 12 / 10 / 166.5 / 169.2
85 / 2-Decanone / 1.6904 / 9 / 7 / 210.0 / 211.8
86 / 3-Decanone / 1.6787 / 9 / 8 / 211.0 / 210
87 / 4-Decanone / 1.6715 / 9 / 8 / 206.5 / 208.9
88 / 5-Decanone / 1.6682 / 9 / 8 / 204.0 / 208.4
89 / 2-Methyl-5-nonone / 1.6490 / 11 / 9 / 203.5 / 201.2
90 / 2-Undecanone / 1.8326 / 11 / 9 / 231.5 / 228.7
91 / 3-Undecanone / 1.8215 / 11 / 10 / 227.0 / 227.1
92 / 5-Undecanone / 1.8102 / 11 / 10 / 227.0 / 225.4
93 / 6-Undecanone / 1.8087 / 11 / 10 / 226.0 / 225.2
94 / 2-Dodecanone / 1.9684 / 12 / 10 / 246.5 / 246.9
95 / 2-Tridecanone / 2.0986 / 13 / 11 / 263.0 / 264.3
96 / 7-Tridecanone / 2.0741 / 13 / 12 / 261.0 / 260.6
97 / 2-Pentadecanone / 2.3445 / 15 / 13 / 294.0 / 296.8
98 / 8-Pentadecanone / 2.3195 / 15 / 14 / 291.0 / 293

Note: Experimental values are from [34-38].

S. Table31 Topological descriptor values and experimental and calculated BP values for mercaptans

No. / Compounds / Nt / P2 / P3 / BP(exp.) / BP(cal.)
1 / Methyl mercaptan / 0.1643 / 0 / 0 / 6.0 / 11.1
2 / Methyl mercaptan / 0.3460 / 1 / 0 / 36.5 / 40.1
3 / 1-Propyl mercaptan / 0.5366 / 2 / 1 / 67.5 / 68.8
4 / 2-Propyl mercaptan / 0.5185 / 3 / 0 / 59.0 / 60.6
5 / 1-Butyl mercaptan / 0.7263 / 3 / 2 / 98.5 / 97.4
6 / 2-Methyl-1-propyl mercaptan / 0.7023 / 4 / 2 / 88.5 / 86.1
7 / 1-Methyl-2-propyl mercaptan / 0.7020 / 4 / 2 / 84.5 / 86.0
8 / 2-Methyl-2-propyl mercaptan / 0.6752 / 6 / 0 / 66.0 / 71.5
9 / 1-Pentyl mercaptan / 0.9103 / 4 / 3 / 126.6 / 124.8
10 / 2-Pentyl mercaptan / 0.8847 / 5 / 3 / 112.9 / 113.2
11 / 3-Pentyl mercaptan / 0.8766 / 5 / 4 / 105.0 / 109.6
12 / 2-Methyl-1-butyl mercaptan / 0.8774 / 5 / 4 / 117.0 / 109.8
13 / 2-Methyl-2-butyl mercaptan / 0.8484 / 7 / 3 / 99.1 / 92.9
14 / 3-Methyl-1-butyl mercaptan / 0.8855 / 5 / 3 / 118.0 / 113.3
15 / 1-Hexyl mercaptan / 1.0868 / 5 / 4 / 152.7 / 150.7
16 / 2-Hexyl mercaptan / 1.0622 / 6 / 4 / 142.0 / 139.3
17 / 1-Heptyl mercaptan / 1.2552 / 6 / 5 / 176.9 / 175.1
18 / 1-Octyl mercaptan / 1.4158 / 7 / 6 / 199.0 / 198.0
19 / 2-Octyl mercaptan / 1.3949 / 8 / 6 / 186.4 / 187.3
20 / 1-Nonyl mercaptan / 1.5690 / 8 / 7 / 219.8 / 219.4
21 / 1-Decyl mercaptan / 1.7153 / 9 / 8 / 240.6 / 239.4
22 / 1-Undecyl mercaptan / 1.8552 / 10 / 9 / 257.4 / 258.2
23 / 1-Dodecyl mercaptan / 1.9892 / 11 / 10 / 274.6 / 275.9
24 / 1-Tridecyl mercaptan / 2.1179 / 12 / 11 / 290.8 / 292.5
25 / 1-Tetradecyl mercaptan / 2.2415 / 13 / 12 / 306.2 / 308.1
26 / 1-Pentdecyl mercaptan / 2.3606 / 14 / 13 / 320.7 / 322.9

Note: Experimental values are from [39].

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