This MKS Evaluation determined how well Cranium and Synapse can estimate the physial properties organosilicon chemicals. The chemicals investigated included silanes, siloxanes, silanols, and other organosilicon chemicals. The following sections detail the results for the various physical properties investigated.
References:
- MKS Organosilicon Chemicals KB. Available for download on the MKS Library webpage.
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The Stein + Brown Method is a group contribution technique applicable to a broad range of organic chemicals. We used the technique to estimate the normal boiling points of 33 organosilicon chemicals. A parity plot of the results is shown to the right. Summary statistics and detailed results are shown in the tables below.
- S. E. Stein and R. L. Brown. "Estimation of Normal Boiling Points from Group Contributions." Journal of Chemical Information and Computer Science. Volume 34, number 3, page 581-587, 1994. (View on publisher's site)
| Statistic | Value | Units |
|---|---|---|
| Number of Observations | 33 | - - - |
| Average Error | 13.927 | K |
| Average Absolute Error | 22.632 | K |
| Average Absolute % Error | 5.038 | % |
| Maximum Error | 99.417 | K |
| Minimum Error | -29.300 | K |
| Maximum Absolute Error | 99.417 | K |
| Minimum Absolute Error | 1.709 | K |
| Chemical | Datum | Estimate | Error |
|---|---|---|---|
| Chlorodimethylsilane | 308.65 | 306.74 | -1.91 |
| Chlorotrimethylsilane | 330.35 | 310.05 | -20.30 |
| Decamethylcyclopentasiloxane | 484.10 | 508.35 | 24.25 |
| Decamethyltetrasiloxane | 467.50 | 511.51 | 44.01 |
| Dichlorodimethylsilane | 342.52 | 323.07 | -19.45 |
| Dichlorodiphenylsilane | 577.25 | 575.54 | -1.71 |
| Dichloromethylphenylsilane | 477.35 | 466.98 | -10.37 |
| Dichloromethylsilane | 314.75 | 319.82 | 5.07 |
| Dichloromethylvinylsilane | 366.95 | 346.60 | -20.35 |
| Dimethoxydimethylsilane | 354.55 | 350.42 | -4.13 |
| Dodecamethylcyclohexasiloxane | 518.15 | 553.91 | 35.76 |
| Dodecamethylpentasiloxane | 503.10 | 564.65 | 61.55 |
| Ethyltrichlorosilane | 371.05 | 360.81 | -10.24 |
| Hexadecamethylheptasiloxane | 559.94 | 645.97 | 86.03 |
| Hexamethylcyclotrisiloxane | 408.26 | 397.82 | -10.44 |
| Hexamethyldisilazane | 399.15 | 397.09 | -2.06 |
| Hexamethyldisiloxane | 372.55 | 377.59 | 5.04 |
| Methyltrichlorosilane | 342.52 | 335.87 | -6.65 |
| Octachlorotrisilane | 484.65 | 487.74 | 3.09 |
| Octadecamethyloctasiloxane | 583.60 | 683.02 | 99.42 |
| Octamethylcyclotetrasiloxane | 447.65 | 456.32 | 8.67 |
| Octamethyltrisiloxane | 425.70 | 449.16 | 23.46 |
| Silicon tetrachloride | 329.78 | 348.44 | 18.66 |
| Tetradecamethylhexasiloxane | 532.90 | 608.58 | 75.68 |
| Tetraethoxysilane | 437.67 | 484.85 | 47.18 |
| Tetraethylsilane | 425.85 | 396.55 | -29.30 |
| Tetramethoxysilane | 393.27 | 400.13 | 6.86 |
| Tetramethylsilane | 298.65 | 296.80 | -1.85 |
| Trichlorophenylsilane | 474.95 | 476.95 | 2.00 |
| Trichlorosilane | 305.00 | 332.68 | 27.68 |
| Trichlorovinylsilane | 363.85 | 358.98 | -4.87 |
| Trimethoxysilane | 357.50 | 372.75 | 15.25 |
| Trimethyl silane | 279.85 | 293.44 | 13.59 |
The Myers + Danner estimation technique is a group contribution technique specifically tailored to the estimation of silicon containing chemicals. We used the technique to estimate the critical temperatures of 26 organosilicon chemicals. A parity plot of the results is shown to the right. Summary statistics and detailed results are shown in the tables below.
Note that like many critical temperature estimation techniques, the Myers + Danner technique uses the chemical's normal boiling point in its calculation. In this evaluation, if an data value was present for the normal boiling it was used. Otherwise, the chemical's normal point was estimated.
- Kenneth H. Meyers and Ronald P. Danner. "Prediction of Properties of Silicon, Boron, and Aluminum Compounds." Journal of Chemical and Engineering Data. Volume 38, number 2, page 175-200, 1993. (View on publisher's site)
| Statistic | Value | Units |
|---|---|---|
| Number of Observations | 26 | - - - |
| Average Error | 8.41 | K |
| Average Absolute Error | 16.52 | K |
| Average Absolute % Error | 3.05 | % |
| Maximum Error | 84.06 | K |
| Minimum Error | -53.25 | K |
| Maximum Absolute Error | 84.06 | K |
| Minimum Absolute Error | 0.04 | K |
| Chemical | Datum | Estimate | Error |
|---|---|---|---|
| Tetrakis(trimethylsiloxy)silane | 622.60 | 706.66 | 84.06 |
| Methyltris(trimethylsiloxy)silane | 597.40 | 657.98 | 60.58 |
| Tetra-n-propoxysilane | 647.70 | 704.98 | 57.28 |
| Silicon tetrafluoride | 259.00 | 296.62 | 37.62 |
| Octadecamethyloctasiloxane | 689.00 | 717.59 | 28.59 |
| Hexadecamethylheptasiloxane | 671.50 | 685.37 | 13.87 |
| Hexamethyldisiloxane | 518.00 | 525.64 | 7.64 |
| Hexamethylcyclotrisiloxane | 554.00 | 561.11 | 7.11 |
| Methyltrichlorosilane | 517.50 | 523.26 | 5.76 |
| Octamethyltrisiloxane | 564.00 | 569.65 | 5.65 |
| Tetradecamethylhexasiloxane | 652.00 | 656.09 | 4.09 |
| Chlorotrimethylsilane | 497.80 | 500.99 | 3.19 |
| Tetramethylsilane | 448.64 | 451.29 | 2.65 |
| Decamethyltetrasiloxane | 599.00 | 601.36 | 2.36 |
| Dodecamethylpentasiloxane | 628.00 | 629.63 | 1.63 |
| Methylsilane | 352.50 | 353.47 | 0.97 |
| Dichlorodimethylsilane | 520.40 | 521.34 | 0.94 |
| Octamethylcyclotetrasiloxane | 586.60 | 586.56 | -0.04 |
| Silicon tetrachloride | 508.10 | 505.67 | -2.43 |
| Decamethylcyclopentasiloxane | 618.00 | 612.96 | -5.04 |
| Tetramethoxysilane | 562.80 | 556.43 | -6.37 |
| Ethyltrichlorosilane | 560.00 | 553.55 | -6.45 |
| Trichlorosilane | 479.00 | 469.43 | -9.57 |
| Tetraethylsilane | 603.70 | 592.77 | -10.93 |
| Tetraethoxysilane | 592.20 | 580.85 | -11.35 |
| Dichlorodiethylsilane | 595.80 | 542.55 | -53.25 |
The Myers + Danner Technique is a group contribution technique specifically tailored to estimating the critical properties of silicon containing chemicals. We used the technique to estimate the critical pressures of 22 organosilicon chemicals. A parity plot of the results is shown to the right. Summary statistics and detailed results are shown in the tables below.
- Kenneth H. Meyers and Ronald P. Danner. "Prediction of Properties of Silicon, Boron, and Aluminum Compounds." Journal of Chemical and Engineering Data. Volume 38, number 2, page 175-200, 1993. (View on publisher's site)
| Statistic | Value | Units |
|---|---|---|
| Number of Observations | 22 | - - - |
| Average Error | -32.07 | kPa |
| Average Absolute Error | 142.38 | kPa |
| Average Absolute % Error | 6.22 | % |
| Maximum Error | 355.56 | kPa |
| Minimum Error | -478.01 | kPa |
| Maximum Absolute Error | 478.01 | kPa |
| Minimum Absolute Error | 5.57 | kPa |
| Chemical | Datum | Estimate | Error |
|---|---|---|---|
| Silicon tetrachloride | 3593.00 | 3948.56 | 355.56 |
| Methyltrichlorosilane | 3530.00 | 3805.47 | 275.47 |
| Tetramethylsilane | 2821.00 | 3035.80 | 214.80 |
| Chlorotrimethylsilane | 3200.00 | 3363.89 | 163.89 |
| Dichlorodimethylsilane | 3490.00 | 3614.85 | 124.85 |
| Hexamethyldisiloxane | 1920.00 | 1956.37 | 36.37 |
| Ethyltrichlorosilane | 3330.00 | 3355.52 | 25.52 |
| Octamethyltrisiloxane | 1420.00 | 1436.94 | 16.94 |
| Hexadecamethylheptasiloxane | 700.00 | 694.43 | -5.57 |
| Dodecamethylpentasiloxane | 970.00 | 936.72 | -33.28 |
| Decamethylcyclopentasiloxane | 1100.00 | 1061.18 | -38.82 |
| Octamethylcyclotetrasiloxane | 1330.00 | 1289.38 | -40.62 |
| Tetradecamethylhexasiloxane | 840.00 | 797.62 | -42.38 |
| Decamethyltetrasiloxane | 1190.00 | 1134.36 | -55.64 |
| Octadecamethyloctasiloxane | 680.00 | 614.86 | -65.14 |
| Silicon tetrafluoride | 3720.00 | 3631.96 | -88.04 |
| Hexamethylcyclotrisiloxane | 1790.00 | 1641.22 | -148.78 |
| Tetraethoxysilane | 2044.74 | 1863.09 | -181.64 |
| Dichlorodiethylsilane | 3060.00 | 2868.01 | -191.99 |
| Tetra-n-propoxysilane | 1696.18 | 1466.78 | -229.40 |
| Tetramethoxysilane | 2872.56 | 2552.87 | -319.70 |
| Tetraethylsilane | 2602.00 | 2123.99 | -478.01 |
The Bhirud Technique is an equation-based technique which requires the input of a chemical's molecular weight, critical temperature, critical pressure, and acentric factor. We used the technique to estimate 151 liquid density values for 17 organosilicon chemicals. A parity plot of the results is shown to the right. Summary statistics and some detailed results are shown in the tables below. The results table shows the 75 largest estimation errors
Note that the input physical properties to the Bhirud technique, i.e., the molecular weight, critical tempeature, critical pressure, and acentric factor, can all be estimated given only the molecular structure of a chemical.
- Vasant L. Bhirud. "Saturated Liquid Densities of Normal Fluids." AIChE Journal. Volume 24, number 6, page 1127-1131, 1978. (View on publisher's site)
| Statistic | Value | Units |
|---|---|---|
| Number of Observations | 151 | - - - |
| Average Error | 149.03 | kg/m3 |
| Average Absolute Error | 149.08 | kg/m3 |
| Average Absolute % Error | 17.18 | % |
| Maximum Error | 335.60 | kg/m3 |
| Minimum Error | -3.35 | kg/m3 |
| Maximum Absolute Error | 335.60 | kg/m3 |
| Minimum Absolute Error | 3.35 | kg/m3 |
| Chemical | Temp [C] | Datum | Estimate | Error |
|---|---|---|---|---|
| (3-Mercaptopropyl)triethoxysilane | 15.00 | 988.81 | 1324.41 | 335.60 |
| (3-Mercaptopropyl)triethoxysilane | 25.00 | 979.35 | 1311.09 | 331.74 |
| Triethoxysilane | 15.00 | 900.61 | 1228.88 | 328.27 |
| (3-Mercaptopropyl)triethoxysilane | 35.00 | 969.92 | 1296.33 | 326.41 |
| Triethoxysilane | 25.00 | 889.82 | 1212.73 | 322.91 |
| (3-Mercaptopropyl)triethoxysilane | 45.00 | 960.43 | 1280.87 | 320.44 |
| Triethoxysilane | 35.00 | 878.86 | 1197.21 | 318.35 |
| Triethoxysilane | 45.00 | 867.78 | 1182.29 | 314.51 |
| (3-Mercaptopropyl)triethoxysilane | 55.00 | 950.90 | 1265.25 | 314.35 |
| Triethoxysilane | 55.00 | 856.60 | 1167.85 | 311.25 |
| Triethoxymethylsilane | 15.00 | 900.23 | 1188.12 | 287.89 |
| Triethoxymethylsilane | 25.00 | 889.62 | 1172.36 | 282.74 |
| Triethoxyvinylsilane | 15.00 | 914.92 | 1197.33 | 282.41 |
| Triethoxymethylsilane | 35.00 | 878.98 | 1157.24 | 278.26 |
| Triethoxyvinylsilane | 25.00 | 904.77 | 1181.44 | 276.67 |
| Triethoxymethylsilane | 45.00 | 868.22 | 1142.71 | 274.49 |
| Triethoxyvinylsilane | 35.00 | 894.48 | 1166.12 | 271.64 |
| Triethoxymethylsilane | 55.00 | 857.21 | 1128.64 | 271.43 |
| Triethoxyvinylsilane | 45.00 | 884.08 | 1151.42 | 267.34 |
| Triethoxyvinylsilane | 55.00 | 873.61 | 1137.30 | 263.69 |
| Tetraethoxysilane | 9.98 | 943.90 | 1182.24 | 238.34 |
| Tetraethoxysilane | 11.98 | 941.80 | 1179.25 | 237.45 |
| Tetraethoxysilane | 14.22 | 939.90 | 1175.93 | 236.03 |
| Tetraethoxysilane | 18.13 | 935.50 | 1170.19 | 234.69 |
| Tetraethoxysilane | 20.00 | 933.40 | 1167.47 | 234.07 |
| Tetraethoxysilane | 20.09 | 933.50 | 1167.34 | 233.84 |
| Tetraethoxysilane | 23.06 | 930.20 | 1163.05 | 232.85 |
| Tetraethoxysilane | 25.00 | 928.60 | 1160.27 | 231.67 |
| Tetraethoxysilane | 27.56 | 925.60 | 1156.64 | 231.04 |
| Tetraethoxysilane | 30.00 | 922.70 | 1153.20 | 230.50 |
| Tetraethoxysilane | 30.00 | 923.10 | 1153.20 | 230.10 |
| Tetraethoxysilane | 35.00 | 917.70 | 1146.24 | 228.54 |
| Tetraethoxysilane | 40.00 | 912.70 | 1139.38 | 226.68 |
| Tetraethoxysilane | 45.00 | 907.50 | 1132.61 | 225.11 |
| Tetraethoxysilane | 50.00 | 902.10 | 1125.92 | 223.82 |
| Tetraethoxysilane | 52.16 | 900.20 | 1123.04 | 222.84 |
| Tetraethoxysilane | 55.00 | 897.30 | 1119.28 | 221.98 |
| Tetraethoxysilane | 60.16 | 891.90 | 1112.47 | 220.57 |
| Tetraethylsilane | 4.98 | 777.30 | 950.60 | 173.30 |
| Tetraethylsilane | 10.24 | 774.60 | 944.83 | 170.23 |
| Tetraethylsilane | 14.10 | 771.70 | 940.64 | 168.94 |
| Tetraethylsilane | 17.99 | 768.90 | 936.45 | 167.55 |
| Tetraethylsilane | 21.10 | 766.50 | 933.13 | 166.63 |
| Tetraethylsilane | 24.61 | 763.30 | 929.41 | 166.11 |
| Tetraethylsilane | 26.79 | 761.50 | 927.12 | 165.62 |
| Tetraethylsilane | 30.09 | 759.10 | 923.67 | 164.57 |
| Tetraethylsilane | 32.93 | 756.70 | 920.73 | 164.03 |
| Tetraethylsilane | 36.53 | 754.00 | 917.02 | 163.02 |
| Tetraethylsilane | 38.78 | 752.10 | 914.72 | 162.62 |
| Tetraethylsilane | 42.69 | 749.20 | 910.75 | 161.55 |
| Tetraethylsilane | 46.45 | 746.30 | 906.95 | 160.65 |
| Tetraethylsilane | 51.69 | 742.80 | 901.69 | 158.89 |
| Tetraethylsilane | 52.97 | 742.10 | 900.41 | 158.31 |
| Tetraethylsilane | 55.07 | 740.60 | 898.31 | 157.71 |
| Decamethylcyclopentasiloxane | 20.00 | 958.40 | 1115.10 | 156.70 |
| Tetraethylsilane | 59.25 | 737.60 | 894.14 | 156.54 |
| Tetraethylsilane | 60.74 | 736.50 | 892.65 | 156.15 |
| Decamethylcyclopentasiloxane | 21.90 | 956.75 | 1112.47 | 155.72 |
| Tetraethylsilane | 63.40 | 734.40 | 890.00 | 155.60 |
| Decamethylcyclopentasiloxane | 26.95 | 951.14 | 1105.55 | 154.41 |
| Decamethylcyclopentasiloxane | 28.10 | 950.00 | 1103.99 | 153.99 |
| Decamethylcyclopentasiloxane | 30.80 | 946.93 | 1100.35 | 153.42 |
| Decamethylcyclopentasiloxane | 37.15 | 939.94 | 1091.91 | 151.97 |
| Decamethylcyclopentasiloxane | 40.02 | 936.67 | 1088.16 | 151.49 |
| Decamethylcyclopentasiloxane | 47.35 | 928.72 | 1078.74 | 150.02 |
| Decamethylcyclopentasiloxane | 52.45 | 923.12 | 1072.32 | 149.20 |
| Decamethylcyclopentasiloxane | 60.00 | 915.02 | 1062.97 | 147.95 |
| Decamethylcyclopentasiloxane | 67.75 | 906.30 | 1053.55 | 147.25 |
| Decamethylcyclopentasiloxane | 72.90 | 900.69 | 1047.36 | 146.67 |
| Decamethylcyclopentasiloxane | 79.95 | 892.80 | 1038.93 | 146.13 |
| Decamethylcyclopentasiloxane | 93.25 | 878.24 | 1023.05 | 144.81 |
| Hexamethylcyclotrisiloxane | 70.00 | 872.69 | 1017.10 | 144.41 |
| Decamethylcyclopentasiloxane | 100.00 | 870.77 | 1014.92 | 144.15 |
| Hexamethylcyclotrisiloxane | 81.50 | 856.98 | 1000.95 | 143.97 |
| Hexamethylcyclotrisiloxane | 75.55 | 865.41 | 1009.37 | 143.96 |
The Rackett Equation is an equation-based technique which requires the input of a chemical's molecular weight, critical temperature, critical pressure, and critical compressibility. Curently, to calculate the critical compressibility, Cranium and Synapse need a value for the critical volume. Since Cranium and Synapse currently do not have a critical volume estimation technique applicable for organosilicon chemicals, a data value for the critical volume must be entered for the Rackett Equation to be used.
We used the equation to estimate 88 liquid density values for 5 organosilicon chemicals. A parity plot of the results is shown to the right. Summary statistics and some detailed results are shown in the tables below. The results table shows the 75 largest estimation errors.
- Harold G. Rackett. "Equation of State for Saturated Liquids." Journal of Chemical and Engineering Data. Volume 15, number 4, page 514 - 517, 1970. (View on publisher's site)
| Statistic | Value | Units |
|---|---|---|
| Number of Observations | 88 | - - - |
| Average Error | -34.43 | kg/m3 |
| Average Absolute Error | 35.53 | kg/m3 |
| Average Absolute % Error | 3.95 | % |
| Maximum Error | 24.34 | kg/m3 |
| Minimum Error | -94.51 | kg/m3 |
| Maximum Absolute Error | 94.51 | kg/m3 |
| Minimum Absolute Error | 0.02 | kg/m3 |
| Chemical | Temp [C] | Datum | Estimate | Error |
|---|---|---|---|---|
| Hexamethyldisiloxane | 29.20 | 754.20 | 778.54 | 24.34 |
| Hexamethyldisiloxane | 20.00 | 764.00 | 788.32 | 24.32 |
| Tetramethylsilane | 14.82 | 643.50 | 643.53 | 0.03 |
| Tetramethylsilane | 14.11 | 644.30 | 644.32 | 0.02 |
| Tetramethylsilane | 19.33 | 638.60 | 638.50 | -0.10 |
| Tetramethylsilane | 24.48 | 632.90 | 632.68 | -0.22 |
| Tetramethylsilane | 29.63 | 627.40 | 626.78 | -0.62 |
| Tetramethylsilane | 31.50 | 625.40 | 624.61 | -0.79 |
| Tetramethylsilane | 7.59 | 652.30 | 651.47 | -0.83 |
| Tetramethylsilane | 41.04 | 614.30 | 613.34 | -0.96 |
| Tetramethylsilane | 39.20 | 616.50 | 615.54 | -0.96 |
| Tetramethylsilane | 44.55 | 610.10 | 609.11 | -0.99 |
| Tetramethylsilane | 49.10 | 604.60 | 603.54 | -1.06 |
| Tetramethylsilane | 54.47 | 598.10 | 596.85 | -1.25 |
| Tetramethylsilane | 20.00 | 639.90 | 637.75 | -2.15 |
| Tetramethylsilane | 69.03 | 581.10 | 577.99 | -3.11 |
| Hexamethylcyclotrisiloxane | 114.70 | 814.16 | 789.92 | -24.24 |
| Hexamethylcyclotrisiloxane | 110.00 | 820.39 | 795.74 | -24.65 |
| Hexamethylcyclotrisiloxane | 106.01 | 825.64 | 800.63 | -25.01 |
| Hexamethylcyclotrisiloxane | 100.00 | 833.47 | 807.89 | -25.58 |
| Hexamethylcyclotrisiloxane | 96.50 | 838.00 | 812.08 | -25.92 |
| Hexamethylcyclotrisiloxane | 92.95 | 842.76 | 816.28 | -26.48 |
| Hexamethylcyclotrisiloxane | 81.50 | 856.98 | 829.61 | -27.37 |
| Hexamethylcyclotrisiloxane | 84.25 | 854.11 | 826.44 | -27.67 |
| Hexamethylcyclotrisiloxane | 86.00 | 852.60 | 824.42 | -28.18 |
| Hexamethylcyclotrisiloxane | 75.55 | 865.41 | 836.41 | -29.00 |
| Hexamethylcyclotrisiloxane | 70.00 | 872.69 | 842.67 | -30.02 |
| Octamethylcyclotetrasiloxane | 134.07 | 821.00 | 786.59 | -34.41 |
| Octamethylcyclotetrasiloxane | 140.00 | 813.94 | 779.51 | -34.43 |
| Octamethylcyclotetrasiloxane | 124.45 | 832.37 | 797.87 | -34.50 |
| Octamethylcyclotetrasiloxane | 120.00 | 837.64 | 803.00 | -34.64 |
| Octamethylcyclotetrasiloxane | 148.43 | 803.91 | 769.24 | -34.67 |
| Octamethylcyclotetrasiloxane | 110.05 | 849.47 | 814.29 | -35.18 |
| Octamethylcyclotetrasiloxane | 160.00 | 790.24 | 754.77 | -35.47 |
| Octamethylcyclotetrasiloxane | 100.00 | 861.35 | 825.45 | -35.90 |
| Octamethylcyclotetrasiloxane | 90.89 | 872.24 | 835.38 | -36.86 |
| Decamethylcyclopentasiloxane | 160.00 | 804.71 | 767.30 | -37.41 |
| Decamethylcyclopentasiloxane | 149.35 | 816.45 | 779.04 | -37.41 |
| Decamethylcyclopentasiloxane | 144.25 | 822.08 | 784.55 | -37.53 |
| Decamethylcyclopentasiloxane | 140.00 | 826.73 | 789.11 | -37.62 |
| Decamethylcyclopentasiloxane | 169.75 | 793.98 | 756.29 | -37.69 |
| Octamethylcyclotetrasiloxane | 80.00 | 884.79 | 847.02 | -37.77 |
| Decamethylcyclopentasiloxane | 134.05 | 833.32 | 795.41 | -37.91 |
| Decamethylcyclopentasiloxane | 180.00 | 782.60 | 744.42 | -38.18 |
| Decamethylcyclopentasiloxane | 123.85 | 844.55 | 806.04 | -38.51 |
| Octamethylcyclotetrasiloxane | 76.50 | 889.31 | 850.71 | -38.60 |
| Decamethylcyclopentasiloxane | 118.75 | 850.17 | 811.28 | -38.89 |
| Octamethylcyclotetrasiloxane | 71.65 | 894.99 | 855.78 | -39.21 |
| Decamethylcyclopentasiloxane | 108.55 | 861.40 | 821.60 | -39.80 |
| Octamethylcyclotetrasiloxane | 66.90 | 900.68 | 860.72 | -39.96 |
| Decamethylcyclopentasiloxane | 100.00 | 870.77 | 830.10 | -40.67 |
| Octamethylcyclotetrasiloxane | 60.00 | 909.32 | 867.81 | -41.51 |
| Decamethylcyclopentasiloxane | 93.25 | 878.24 | 836.73 | -41.51 |
| Octamethylcyclotetrasiloxane | 57.32 | 912.06 | 870.54 | -41.52 |
| Octamethylcyclotetrasiloxane | 52.47 | 917.74 | 875.46 | -42.28 |
| Decamethylcyclopentasiloxane | 79.95 | 892.80 | 849.57 | -43.23 |
| Octamethylcyclotetrasiloxane | 42.85 | 929.12 | 885.10 | -44.02 |
| Decamethylcyclopentasiloxane | 72.90 | 900.69 | 856.27 | -44.42 |
| Octamethylcyclotetrasiloxane | 40.00 | 932.43 | 887.93 | -44.50 |
| Octamethylcyclotetrasiloxane | 45.00 | 927.60 | 882.96 | -44.64 |
| Octamethylcyclotetrasiloxane | 38.05 | 934.80 | 889.86 | -44.94 |
| Octamethylcyclotetrasiloxane | 40.00 | 932.98 | 887.93 | -45.05 |
| Decamethylcyclopentasiloxane | 67.75 | 906.30 | 861.12 | -45.18 |
| Octamethylcyclotetrasiloxane | 35.00 | 938.74 | 892.87 | -45.87 |
| Octamethylcyclotetrasiloxane | 30.00 | 944.21 | 897.77 | -46.44 |
| Octamethylcyclotetrasiloxane | 30.00 | 944.38 | 897.77 | -46.61 |
| Octamethylcyclotetrasiloxane | 29.30 | 945.10 | 898.45 | -46.65 |
| Decamethylcyclopentasiloxane | 60.00 | 915.02 | 868.34 | -46.68 |
| Octamethylcyclotetrasiloxane | 28.45 | 946.16 | 899.28 | -46.88 |
| Octamethylcyclotetrasiloxane | 25.00 | 949.96 | 902.63 | -47.33 |
| Decamethylcyclopentasiloxane | 52.45 | 923.12 | 875.30 | -47.82 |
| Octamethylcyclotetrasiloxane | 20.00 | 955.72 | 907.46 | -48.26 |
| Octamethylcyclotetrasiloxane | 20.00 | 955.80 | 907.46 | -48.34 |
| Decamethylcyclopentasiloxane | 47.35 | 928.72 | 879.96 | -48.76 |
| Octamethylcyclotetrasiloxane | 18.85 | 957.55 | 908.57 | -48.98 |
The Ambrose + Walton Method is an equation-based technique which requires the input of a chemical's critical temperature, critical pressure, and acentric factor. We used the technique to estimate 372 liquid vapor pressure values for 36 organosilicon chemicals. A parity plot of the results is shown to the right. (Note that because of the range of values the graph's values are scaled logarithmically.) Summary statistics and some detailed results are shown in the tables below. The results table shows the 75 largest estimation errors.
The series of points below the graph's diagonal are mainly vapor pressure values for triethoxyethylsilane. No boiling point or critical temperature data values were available for this chemical.
Note that the input physical properties to the Bhirud technique, i.e., the critical tempeature, critical pressure, and acentric factor, can all be estimated given only the molecular structure of a chemical.
- D. Ambrose and J. Walton. "Vapour Pressures up to their Critical Temperatures of Normal Alkanes and 1-Alkanols." Pure and Applied Chemistry. Volume 61, number 8, page 1395-1403, 1989. (View on publisher's site)
| Statistic | Value | Units |
|---|---|---|
| Number of Observations | 372 | - - - |
| Average Error | -8.86 | kPa |
| Average Absolute Error | 12.02 | kPa |
| Average Absolute % Error | 15.27 | % |
| Maximum Error | 89.40 | kPa |
| Minimum Error | -136.65 | kPa |
| Maximum Absolute Error | 136.65 | kPa |
| Minimum Absolute Error | 0.00 | kPa |
| Chemical | Temp [C] | Datum | Estimate | Error |
|---|---|---|---|---|
| Dichloroethylvinylsilane | 121.70 | 95.98 | 185.38 | 89.40 |
| Dichloroethylvinylsilane | 117.00 | 83.78 | 164.27 | 80.49 |
| Dichloroethylvinylsilane | 106.70 | 62.10 | 124.52 | 62.42 |
| Dichloroethylvinylsilane | 93.40 | 40.81 | 84.74 | 43.93 |
| Dodecamethylcyclohexasiloxane | 258.41 | 135.10 | 160.40 | 25.30 |
| Dichloroethylvinylsilane | 73.50 | 19.99 | 44.62 | 24.64 |
| Dodecamethylcyclohexasiloxane | 247.21 | 106.10 | 122.78 | 16.68 |
| Trichloro-2-propenyl silane | 115.10 | 96.57 | 112.40 | 15.83 |
| Trichloro-2-propenyl silane | 104.90 | 70.02 | 84.12 | 14.10 |
| Dodecamethylcyclohexasiloxane | 241.38 | 93.62 | 106.25 | 12.63 |
| Trichloro-2-propenyl silane | 92.00 | 46.52 | 56.74 | 10.22 |
| Methyltrichlorosilane | 64.30 | 94.77 | 104.01 | 9.24 |
| Dichloroethylvinylsilane | 44.90 | 6.07 | 14.98 | 8.91 |
| Methyltrichlorosilane | 57.30 | 74.97 | 83.36 | 8.39 |
| Dodecamethylcyclohexasiloxane | 229.88 | 71.65 | 78.92 | 7.27 |
| Methyltrichlorosilane | 49.80 | 57.84 | 64.97 | 7.13 |
| Trichloro-2-propenyl silane | 76.30 | 26.60 | 33.53 | 6.93 |
| Ethyldichlorosilane | 73.10 | 93.75 | 100.46 | 6.71 |
| Octadecamethyloctasiloxane | 310.33 | 101.21 | 107.72 | 6.51 |
| Octadecamethyloctasiloxane | 312.72 | 106.63 | 113.13 | 6.50 |
| Octadecamethyloctasiloxane | 299.58 | 79.92 | 85.89 | 5.97 |
| Octadecamethyloctasiloxane | 291.37 | 66.65 | 71.72 | 5.07 |
| Methyltrichlorosilane | 36.00 | 34.88 | 39.58 | 4.71 |
| Octadecamethyloctasiloxane | 281.78 | 53.25 | 57.62 | 4.37 |
| Trichloro-2-propenyl silane | 57.90 | 12.47 | 16.77 | 4.30 |
| Ethyldichlorosilane | 61.40 | 64.33 | 68.56 | 4.23 |
| Tetradecamethylhexasiloxane | 272.56 | 133.26 | 137.01 | 3.75 |
| Tetradecamethylhexasiloxane | 267.60 | 119.96 | 123.69 | 3.73 |
| Octadecamethyloctasiloxane | 270.10 | 39.94 | 43.53 | 3.59 |
| Tetradecamethylhexasiloxane | 259.80 | 101.29 | 104.82 | 3.53 |
| Methyltrichlorosilane | 23.60 | 20.97 | 24.23 | 3.25 |
| Dodecamethylcyclohexasiloxane | 216.11 | 50.93 | 53.99 | 3.06 |
| Ethyldichlorosilane | 53.20 | 48.41 | 51.45 | 3.04 |
| Trichloro-2-propenyl silane | 45.70 | 7.07 | 10.04 | 2.97 |
| Octachlorotrisilane | 149.00 | 14.67 | 17.50 | 2.84 |
| Tetradecamethylhexasiloxane | 249.10 | 79.92 | 82.71 | 2.79 |
| Octadecamethyloctasiloxane | 254.80 | 26.65 | 29.42 | 2.77 |
| Octachlorotrisilane | 145.00 | 12.67 | 15.35 | 2.69 |
| Tetradecamethylhexasiloxane | 241.43 | 66.65 | 69.27 | 2.62 |
| Tetradecamethylhexasiloxane | 232.48 | 53.25 | 55.84 | 2.59 |
| Ethyldichlorosilane | 49.30 | 42.08 | 44.61 | 2.54 |
| Octachlorotrisilane | 144.00 | 12.40 | 14.85 | 2.45 |
| Octachlorotrisilane | 143.00 | 12.00 | 14.36 | 2.36 |
| Octachlorotrisilane | 141.00 | 11.07 | 13.43 | 2.36 |
| Methyltrichlorosilane | 13.70 | 13.47 | 15.80 | 2.33 |
| Octadecamethyloctasiloxane | 244.62 | 20.00 | 22.29 | 2.29 |
| Tetradecamethylhexasiloxane | 221.44 | 39.94 | 42.22 | 2.28 |
| Ethyldichlorosilane | 45.60 | 36.57 | 38.82 | 2.25 |
| Octachlorotrisilane | 147.00 | 14.40 | 16.40 | 2.00 |
| Tetradecamethylhexasiloxane | 206.96 | 26.65 | 28.54 | 1.89 |
| Octachlorotrisilane | 139.00 | 10.67 | 12.54 | 1.88 |
| Octachlorotrisilane | 137.00 | 9.87 | 11.71 | 1.84 |
| Octadecamethyloctasiloxane | 231.08 | 13.35 | 15.05 | 1.70 |
| Tetradecamethylhexasiloxane | 197.23 | 20.00 | 21.55 | 1.55 |
| Octachlorotrisilane | 134.50 | 9.20 | 10.72 | 1.53 |
| Octachlorotrisilane | 135.50 | 9.60 | 11.11 | 1.51 |
| Octachlorotrisilane | 133.00 | 8.67 | 10.17 | 1.50 |
| Octadecamethyloctasiloxane | 222.11 | 10.02 | 11.42 | 1.40 |
| Tetradecamethylhexasiloxane | 184.61 | 13.35 | 14.63 | 1.28 |
| Ethyltrichlorosilane | 90.00 | 77.78 | 78.99 | 1.21 |
| Hexaethylcyclotrisiloxane | 242.80 | 85.51 | 86.67 | 1.15 |
| Tetradecamethylhexasiloxane | 176.02 | 10.02 | 11.05 | 1.03 |
| Ethyldichlorosilane | 35.50 | 25.00 | 26.03 | 1.03 |
| Dichlorodimethylsilane | 66.10 | 87.83 | 88.78 | 0.95 |
| Ethyldichlorosilane | 31.10 | 20.72 | 21.65 | 0.94 |
| Dichlorodimethylsilane | 72.10 | 106.39 | 107.29 | 0.90 |
| Ethyltrichlorosilane | 95.60 | 92.62 | 93.38 | 0.76 |
| Dichlorodimethylsilane | 58.00 | 67.25 | 67.89 | 0.64 |
| Dichlorodimethylsilane | 48.00 | 47.13 | 47.69 | 0.56 |
| Octamethylcyclotetrasiloxane | 110.54 | 13.35 | 13.85 | 0.50 |
| Octamethylcyclotetrasiloxane | 103.26 | 10.02 | 10.50 | 0.48 |
| Octamethylcyclotetrasiloxane | 121.48 | 20.00 | 20.48 | 0.48 |
| Ethyltrichlorosilane | 70.20 | 41.05 | 41.52 | 0.47 |
| Ethyltrichlorosilane | 38.70 | 11.76 | 12.20 | 0.45 |
| Octamethylcyclotetrasiloxane | 129.79 | 26.65 | 27.09 | 0.44 |
| Topic | Description |
|---|---|
| Estimating Chemical Properties | a short video demonstrating how to estimate the physical properties of pure chemical using either Synapse or Cranium. |
| Organosilicon Knowledge Base | contains physical property data on 65 organosilicon chemicals used to evaluate the accracy and applicability of estimation techniques. |