Estimating Equivalent Alkane Carbon Number Using Abraham Solute Parameters
Abstract
:1. Introduction
2. Materials and Methods
3. Results
4. Discussion
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Compound | EACN | E | S | A | B | V | EACN Ref. |
---|---|---|---|---|---|---|---|
Branched and cyclic alkanes | |||||||
Cyclohexane | 2.4 | 0.305 | 0.10 | 0.00 | 0.00 | 0.8454 | [13] |
Cyclohexane | 1.7 | 0.305 | 0.10 | 0.00 | 0.00 | 0.8454 | [13] |
Cyclohexane | 1.8 | 0.305 | 0.10 | 0.00 | 0.00 | 0.8454 | [14] |
Cyclohexane | 2.5 | 0.305 | 0.10 | 0.00 | 0.00 | 0.8454 | [15] |
Methylcyclohexane | 3.5 | 0.244 | 0.06 | 0.00 | 0.00 | 0.9863 | [13] |
Methylcyclohexane | 2.8 | 0.244 | 0.06 | 0.00 | 0.00 | 0.9863 | [13] |
1,4-Dimethylcyclohexane | 4.6 | 0.191 | 0.17 | 0.00 | 0.00 | 1.1272 | [13] |
1,4-Dimethylcyclohexane | 4.5 | 0.191 | 0.17 | 0.00 | 0.00 | 1.1272 | [13] |
Ethylcyclohexane | 4.5 | 0.263 | 0.10 | 0.00 | 0.00 | 1.1272 | [13] |
Ethylcyclohexane | 4.5 | 0.263 | 0.10 | 0.00 | 0.00 | 1.1272 | [13] |
Ethylcyclohexane | 3.7 | 0.263 | 0.10 | 0.00 | 0.00 | 1.1272 | [16] |
Cyclooctane | 4.1 | 0.409 | 0.10 | 0.00 | 0.00 | 1.1272 | [6] |
1,2-Dimethylcyclohexane | 3.9 | 0.320 | 0.23 | 0.00 | 0.00 | 1.1272 | [16] |
1,2-Dimethylcyclohexane | 2.6 | 0.320 | 0.23 | 0.00 | 0.00 | 1.1272 | [13] |
Propylcyclohexane | 5.8 | 0.257 | 0.14 | 0.00 | 0.00 | 1.2681 | [13] |
Propylcyclohexane | 6.3 | 0.257 | 0.14 | 0.00 | 0.00 | 1.2681 | [13] |
Propylcyclohexane | 5.5 | 0.257 | 0.14 | 0.00 | 0.00 | 1.2681 | [16] |
Isopropylcyclohexane | 5.6 | 0.283 | 0.07 | 0.00 | 0.00 | 1.2681 | [13] |
Isopropylcyclohexane | 5.7 | 0.283 | 0.07 | 0.00 | 0.00 | 1.2681 | [13] |
Isopropylcyclohexane | 4.5 | 0.283 | 0.07 | 0.00 | 0.00 | 1.2681 | [13] |
Butylcyclohexane | 7.2 | 0.255 | 0.14 | 0.00 | 0.00 | 1.4090 | [13] |
Butylcyclohexane | 7.9 | 0.255 | 0.14 | 0.00 | 0.00 | 1.4090 | [17] |
Butylcyclohexane | 6.9 | 0.255 | 0.14 | 0.00 | 0.00 | 1.4090 | [16] |
Cyclodecane | 5.6 | 0.474 | 0.10 | 0.00 | 0.00 | 1.4090 | [18] |
cis-Decalin | 5.3 | 0.544 | 0.25 | 0.00 | 0.00 | 1.3004 | [18] |
Myrcane | 10.0 | 0.000 | 0.00 | 0.00 | 0.00 | 1.5176 | [5,19] |
Myrcane | 11.2 | 0.000 | 0.00 | 0.00 | 0.00 | 1.5176 | [6,20] |
Myrcane | 10.1 | 0.000 | 0.00 | 0.00 | 0.00 | 1.5176 | [13] |
Pinane | 4.3 | 0.421 | 0.12 | 0.00 | 0.13 | 1.3004 | [6,20] |
Pinane | 3.9 | 0.421 | 0.12 | 0.00 | 0.13 | 1.3004 | [6,20] |
p-Menthane | 6.3 | 0.270 | 0.07 | 0.00 | 0.00 | 1.4090 | [6,20] |
p-Menthane | 6.7 | 0.270 | 0.07 | 0.00 | 0.00 | 1.4090 | [6,20] |
p-Menthane | 4.6 | 0.270 | 0.07 | 0.00 | 0.00 | 1.4090 | [6,20] |
Decylcyclohexane | 14.4 | 0.243 | 0.23 | 0.00 | 0.00 | 2.2544 | [21] |
Dodecylcyclohexane | 17.5 | 0.300 | 0.23 | 0.00 | 0.00 | 2.5362 | [16] |
Isododecane | 11.7 | 0.000 | 0.00 | 0.00 | 0.00 | 1.7994 | [7] |
Hemisqualene | 14.8 | 0.000 | 0.00 | 0.00 | 0.00 | 2.2221 | [7] |
Squalane | 24.5 | - | - | - | - | - | [21] |
Squalene | 13.8 | - | - | - | - | - | [22] |
Halogenated alkanes | |||||||
1-Bromo-2-methylpropane | −3.4 | 0.340 | 0.37 | 0.00 | 0.12 | 0.8472 | [18] |
1-Chlorooctane | 1.0 | 0.191 | 0.40 | 0.00 | 0.09 | 1.3582 | [23] |
1-Chlorodecane | 3.5 | 0.185 | 0.40 | 0.00 | 0.09 | 1.6400 | [18] |
1,10-Dichlorodecane | 6.3 | 0.366 | - | 0.00 | - | 1.7624 | [24] |
1-Chlorododecane | 5.6 | 0.181 | 0.40 | 0.00 | 0.10 | 1.9218 | [18] |
1-Chlorododecane | 5.8 | 0.181 | 0.40 | 0.00 | 0.10 | 1.9218 | [23] |
1-Chlorotetradecane | 8.0 | 0.176 | 0.41 | 0.00 | 0.10 | 2.2036 | [18] |
1-Chlorotetradecane | 7.3 | 0.176 | 0.41 | 0.00 | 0.10 | 2.2036 | [23] |
1-Chlorohexadecane | 9.8 | 0.173 | 0.42 | 0.00 | 0.10 | 2.4854 | [18] |
1-Chlorohexadecane | 9.0 | 0.173 | 0.42 | 0.00 | 0.10 | 2.4854 | [23] |
Alkenes, terpenes, alkynes and aromatics | |||||||
Cyclohexene | −1.2 | 0.395 | 0.28 | 0.00 | 0.09 | 0.8024 | [13] |
1,3-Cyclohexadiene | −3.1 | 0.515 | 0.38 | 0.00 | 0.12 | 0.7594 | [13] |
1,4-Cyclohexadiene | −4.1 | 0.501 | 0.46 | 0.00 | 0.16 | 0.7594 | [13] |
1-Methyl-1-cyclohexene | 0.8 | 0.391 | 0.18 | 0.00 | 0.10 | 0.9433 | [13] |
1-Methyl-1-cyclohexene | −0.8 | 0.391 | 0.18 | 0.00 | 0.10 | 0.9433 | [13] |
4-Methyl-1-cyclohexene | 0.6 | 0.347 | 0.22 | 0.00 | 0.10 | 0.9433 | [13] |
4-Methyl-1-cyclohexene | −0.5 | 0.347 | 0.22 | 0.00 | 0.10 | 0.9433 | [13] |
3-Methyl-1-cyclohexene | 0.4 | 0.360 | 0.20 | 0.00 | 0.10 | 0.9433 | [13] |
3-Methyl-1-cyclohexene | −1.4 | 0.360 | 0.20 | 0.00 | 0.10 | 0.9433 | [13] |
2,5-Norbornadiene | −3.2 | 0.495 | 0.32 | 0.00 | 0.11 | 0.7919 | [13] |
1-Octene | 3.9 | 0.094 | 0.08 | 0.00 | 0.07 | 1.1928 | [18] |
cis-Cycloctene | 1.5 | 0.460 | 0.24 | 0.00 | 0.10 | 1.0842 | [18] |
1-Octyne | −1.8 | 0.155 | 0.22 | 0.09 | 0.10 | 1.1498 | [18] |
p-Xylene | −2.4 | 0.613 | 0.52 | 0.00 | 0.16 | 0.9982 | [18] |
1-Decene | 5.5 | 0.093 | 0.08 | 0.00 | 0.07 | 1.4746 | [18] |
1-Decyne | 0.1 | 0.143 | 0.22 | 0.09 | 0.10 | 1.4316 | [18] |
Butylbenzene | 0.4 | 0.600 | 0.51 | 0.00 | 0.15 | 1.2800 | [18] |
Phenyl-1-butyne | −3.3 | - | - | - | - | - | [18] |
alpha-Pinene | 3.6 | 0.438 | 0.20 | 0.00 | 0.14 | 1.2574 | [6,20] |
alpha-Pinene | 3.4 | 0.438 | 0.20 | 0.00 | 0.14 | 1.2574 | [6,20] |
p-Menth-2-ene | 3.1 | 0.350 | 0.12 | 0.00 | 0.07 | 1.3660 | [19] |
p-Menth-2-ene | 3.6 | 0.350 | 0.12 | 0.00 | 0.07 | 1.3660 | [6,20] |
Delta-3-carene | 2.9 | 0.492 | 0.22 | 0.00 | 0.14 | 1.2574 | [6,20] |
Delta-3-carene | 2.0 | 0.492 | 0.22 | 0.00 | 0.14 | 1.2574 | [6,20] |
beta-Pinene | 2.3 | 0.515 | 0.19 | 0.00 | 0.15 | 1.2574 | [6,20] |
beta-Pinene | 2.0 | 0.515 | 0.19 | 0.00 | 0.15 | 1.2574 | [6,20] |
Limonene | 2.0 | 0.501 | 0.31 | 0.00 | 0.23 | 1.3230 | [6,20] |
Limonene | 1.6 | 0.501 | 0.31 | 0.00 | 0.23 | 1.3230 | [6,20] |
gamma-Terpinene | 1.9 | 0.522 | 0.29 | 0.00 | 0.22 | 1.3230 | [6,20] |
gamma-Terpinene | 1.4 | 0.522 | 0.29 | 0.00 | 0.22 | 1.3230 | [6,20] |
alpha-Terpinene | 1.5 | 0.526 | 0.25 | 0.00 | 0.23 | 1.3230 | [6,20] |
alpha-Terpinene | 0.8 | 0.526 | 0.25 | 0.00 | 0.23 | 1.3230 | [6,20] |
Terpinolene | 1.3 | 0.590 | 0.31 | 0.00 | 0.20 | 1.3230 | [6,20] |
Terpinolene | 0.1 | 0.590 | 0.31 | 0.00 | 0.20 | 1.3230 | [6,20] |
p-Cymene | −0.3 | 0.607 | 0.49 | 0.00 | 0.19 | 1.2800 | [6,20] |
p-Cymene | −1.3 | 0.607 | 0.49 | 0.00 | 0.19 | 1.2800 | [6,20] |
1-Dodecene | 8.1 | 0.089 | 0.08 | 0.00 | 0.07 | 1.7564 | [18] |
1-Dodecyne | 2.0 | 0.133 | 0.22 | 0.09 | 0.10 | 1.7134 | [18] |
1-Tetradecyne | 3.9 | - | - | - | - | - | [18] |
Octylbenzene | 4.0 | 0.579 | 0.48 | 0.00 | 0.15 | 1.8436 | [16] |
2,6,10-Trimethylundecane-2,6-diene | 10.3 | - | - | - | - | - | [6,20] |
Longifolene | 6.6 | 0.757 | 0.20 | 0.00 | 0.22 | 1.8533 | [20] |
Longifolene | 7.3 | 0.757 | 0.20 | 0.00 | 0.22 | 1.8533 | [6,20] |
Caryophyllene | 5.7 | 0.720 | 0.15 | 0.00 | 0.25 | 1.9189 | [6,20] |
Caryophyllene | 6.2 | 0.720 | 0.15 | 0.00 | 0.25 | 1.9189 | [6,20] |
Decylbenzene | 6.0 | 0.579 | 0.47 | 0.00 | 0.15 | 2.1254 | [25] |
1-Octadecene | 14.4 | 0.079 | 0.08 | 0.00 | 0.07 | 2.6018 | [18] |
Dodecylbenzene | 7.8 | 0.571 | 0.47 | 0.00 | 0.15 | 2.4072 | [25] |
Ethers, esters, nitriles and ketones | |||||||
Diisopropyl ether | 2.2 | −0.063 | 0.17 | 0.00 | 0.57 | 1.0127 | [26] |
Dibutyl ether | 2.4 | 0.000 | 0.25 | 0.00 | 0.45 | 1.2945 | [22] |
Dibutyl ether | 3.3 | 0.000 | 0.25 | 0.00 | 0.45 | 1.2945 | [25] |
Dibutyl ether | 3.2 | 0.000 | 0.25 | 0.00 | 0.45 | 1.2945 | [27] |
2-Octanone | –3.4 | 0.108 | 0.68 | 0.00 | 0.51 | 1.2515 | [22] |
Octanenitrile | −1.7 | 0.162 | 0.90 | 0.00 | 0.36 | 1.2500 | [22] |
Dipentyl ether | 4.2 | 0.000 | 0.25 | 0.00 | 0.45 | 1.5763 | [22] |
C3-O-C4-O-C3 | 1.9 | - | - | - | - | - | [27] |
C4-O-C2-O-C4 | 1.7 | - | 0.51 | 0.00 | - | 1.6350 | [27] |
2-Decanone | −2.1 | 0.108 | 0.68 | 0.00 | 0.51 | 1.5333 | [22] |
Decanenitrile | −0.6 | 0.156 | 0.90 | 0.00 | 0.36 | 1.5320 | [22] |
2-Undecanone | −1.3 | 0.101 | 0.68 | 0.00 | 0.51 | 1.6742 | [22] |
Ethyl decanoate | 1.8 | 0.013 | 0.58 | 0.00 | 0.45 | 1.8738 | [17] |
Ethyl decanoate | 2.3 | 0.013 | 0.58 | 0.00 | 0.45 | 1.8738 | [20] |
Ethyl decanoate | 2.2 | 0.013 | 0.58 | 0.00 | 0.45 | 1.8738 | [18] |
Dihexyl ether | 6.2 | 0.000 | 0.25 | 0.00 | 0.45 | 1.8581 | [22] |
2-Dodecanone | −0.6 | 0.103 | 0.68 | 0.00 | 0.51 | 1.8151 | [22] |
Dodecanenitrile | 0.3 | 0.132 | 0.90 | 0.00 | 0.36 | 1.8132 | [22] |
Ethyl dodecanoate | 3.8 | 0.002 | 0.58 | 0.00 | 0.45 | 2.1556 | [6] |
Decyl butyrate | 5.0 | - | - | - | - | - | [6] |
Hexyl octanoate | 6.2 | 0.002 | 0.56 | 0.00 | 0.45 | 2.1556 | [6] |
Diheptyl ether | 8.0 | - | - | - | - | - | [22] |
Ethyl myristate | 5.2 | 0.000 | 0.58 | 0.00 | 0.45 | 2.4374 | [6] |
Butyl dodecanoate | 7.2 | - | - | - | - | - | [6] |
Octyl octanoate | 8.1 | −0.010 | 0.06 | 0.00 | 0.45 | 2.4374 | [6] |
Dioctyl ether | 10.3 | 0.000 | 0.25 | 0.00 | 0.45 | 2.4217 | [22] |
Myristyl propionate | 6.8 | - | - | - | - | - | [6] |
Isopropyl myristate | 7.2 | −0.062 | 0.53 | 0.00 | 0.45 | 2.5783 | [6] |
Isopropyl myristate | 7.3 | −0.062 | 0.53 | 0.00 | 0.45 | 2.5783 | [25] |
Ethyl palmitate | 6.8 | 0.000 | 0.58 | 0.00 | 0.45 | 2.7192 | [6] |
Hexyl dodecanoate | 9.3 | - | - | - | - | - | [20] |
Ethyl oleate | 7.3 | - | - | - | - | - | [6] |
Ethyl oleate | 7.1 | - | - | - | - | - | [28] |
Bis(2-ethylhexyl) adipate | 9.7 | −0.010 | 1.10 | 0.00 | 1.13 | 3.3572 | [6] |
Tricaprilin | 12.2 | - | - | - | - | - | [6] |
Tricaprin | 13.8 | - | - | - | - | - | [6] |
Tricaprin | 13.0 | - | - | - | - | - | [25] |
Trilaurin | 15.7 | - | - | - | - | - | [5] |
Trimyristin | 18.5 | - | - | - | - | - | [5] |
Tripalmitin | 21.2 | - | - | - | - | - | [5] |
Tristearin | 23.9 | −0.040 | 1.25 | 0.00 | 1.28 | 8.3631 | [5] |
Triolein | 21.2 | - | - | - | - | - | [5] |
Fragrances, acrylates and miscellaneous | |||||||
Menthone | −1.5 | 0.322 | 0.61 | 0.00 | 0.62 | 1.4247 | [21] |
Eucalyptol | −1.6 | 0.380 | 0.33 | 0.00 | 0.76 | 1.3591 | [21] |
Rose oxide | −1.7 | - | - | - | - | - | [21] |
D-Carvone | −3.1 | 0.674 | 0.86 | 0.00 | 0.57 | 1.3390 | [21] |
Hexyl methacrylate | 0.4 | 0.154 | 0.49 | 0.00 | 0.45 | 1.5490 | [29] |
Hexyl methacrylate | −0.2 | 0.154 | 0.49 | 0.00 | 0.45 | 1.5490 | [29] |
Hexyl methacrylate | −0.1 | 0.154 | 0.49 | 0.00 | 0.45 | 1.5490 | [29] |
Hexyl methacrylate | 0.8 | 0.154 | 0.49 | 0.00 | 0.45 | 1.5490 | [29] |
Hexyl methacrylate | 0.7 | 0.154 | 0.49 | 0.00 | 0.45 | 1.5490 | [29] |
Hexyl methacrylate | −0.2 | 0.154 | 0.49 | 0.00 | 0.45 | 1.5490 | [29] |
Hexyl methacrylate | 1.5 | 0.154 | 0.49 | 0.00 | 0.45 | 1.5490 | [29] |
Hexyl methacrylate | 0.2 | 0.154 | 0.49 | 0.00 | 0.45 | 1.5490 | [29] |
Hexyl methacrylate | −0.4 | 0.154 | 0.49 | 0.00 | 0.45 | 1.5490 | [29] |
Menthyl acetate | −0.1 | 0.243 | 0.65 | 0.00 | 0.54 | 1.7652 | [6,20] |
Citronellyl acetate | −0.2 | 0.198 | 0.59 | 0.00 | 0.64 | 1.8308 | [21,22] |
Geranyl acetate | −0.6 | 0.368 | 0.65 | 0.00 | 0.68 | 1.7878 | [21,22] |
Linalyl acetate | −0.9 | 0.331 | 0.65 | 0.00 | 0.65 | 1.7878 | [21,22] |
alpha-Damascone | −1.3 | - | - | - | - | - | [21] |
Methyl dihydrojasmonate | −1.7 | 0.340 | 1.53 | 0.00 | 0.97 | 1.9218 | [21] |
beta-Ionone | −1.9 | 0.892 | 0.78 | 0.00 | 0.76 | 1.7614 | [17] |
Ethylene brassylate | −1.1 | - | - | - | - | - | [21] |
Methyl cedryl ether | 3.5 | - | - | - | - | - | [21] |
Ambrettolide | 1.0 | - | - | - | - | - | [21] |
Compound | EACN | E | S | A | B | V | Predicted EACN |
---|---|---|---|---|---|---|---|
1-Tetradecyne | 3.9 | 0.150 | 0.24 | 0.05 | 0.12 | 1.9952 | 5.7 |
2,6,10-Trimethylundecane-2,6-diene | 10.3 | 0.350 | 0.23 | 0.00 | 0.34 | 2.1361 | 7.7 |
Decyl butyrate | 5.0 | 0.000 | 0.56 | 0.00 | 0.55 | 2.1556 | 4.3 |
Butyl dodecanoate | 7.2 | 0.010 | 0.56 | 0.00 | 0.52 | 2.4374 | 6.3 |
Myristyl propionate | 6.8 | 0.050 | 0.56 | 0.00 | 0.53 | 2.5783 | 7.2 |
Diheptyl ether | 8.0 | 0.000 | 0.18 | 0.00 | 0.46 | 2.1399 | 8.3 |
Hexyl dodecanoate | 9.3 | 0.010 | 0.56 | 0.00 | 0.52 | 2.7192 | 8.3 |
Ethyl oleate | 7.1 | 0.130 | 0.72 | 0.00 | 0.68 | 2.9580 | 7.2 |
Ethyl oleate | 7.3 | 0.130 | 0.72 | 0.00 | 0.68 | 2.9580 | 7.2 |
Methyl cedryl ether | 3.5 | 0.650 | 0.23 | 0.00 | 0.22 | 2.0959 | 7.4 |
Ambrettolide | 1.0 | 0.540 | 0.68 | 0.00 | 0.76 | 2.2858 | 1.8 |
alpha-Damascone | −1.3 | 0.680 | 0.71 | 0.00 | 0.54 | 1.7614 | −1.2 |
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Acree, W.E., Jr.; Chong, W.-K.; Lang, A.S.I.D.; Mozafari, H. Estimating Equivalent Alkane Carbon Number Using Abraham Solute Parameters. Liquids 2022, 2, 318-326. https://doi.org/10.3390/liquids2040019
Acree WE Jr., Chong W-K, Lang ASID, Mozafari H. Estimating Equivalent Alkane Carbon Number Using Abraham Solute Parameters. Liquids. 2022; 2(4):318-326. https://doi.org/10.3390/liquids2040019
Chicago/Turabian StyleAcree, William E., Jr., Wei-Khiong Chong, Andrew S.I.D. Lang, and Hamed Mozafari. 2022. "Estimating Equivalent Alkane Carbon Number Using Abraham Solute Parameters" Liquids 2, no. 4: 318-326. https://doi.org/10.3390/liquids2040019