CIESC Journal ›› 2023, Vol. 74 ›› Issue (2): 630-641.DOI: 10.11949/0438-1157.20221060
• Thermodynamics • Previous Articles Next Articles
Jiahui CHEN(), Xinze YANG, Guzhong CHEN, Zhen SONG(
), Zhiwen QI
Received:
2022-07-27
Revised:
2022-09-22
Online:
2023-03-21
Published:
2023-02-05
Contact:
Zhen SONG
通讯作者:
宋震
作者简介:
陈家辉(1998—),男,硕士研究生,y30200121@mail.ecust.edu.cn
CLC Number:
Jiahui CHEN, Xinze YANG, Guzhong CHEN, Zhen SONG, Zhiwen QI. A critical discussion on developing molecular property prediction models: density of ionic liquids as example[J]. CIESC Journal, 2023, 74(2): 630-641.
陈家辉, 杨鑫泽, 陈顾中, 宋震, 漆志文. 以离子液体密度为例的分子性质预测模型建模方法探讨[J]. 化工学报, 2023, 74(2): 630-641.
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Table 1 Summary of IL groups involved in the current database
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基团 | ai /(g·cm-3) | bi /(g·cm-3) | ci /(g·cm-3) | 基团 | ai /(g·cm-3) | bi /(g·cm-3) | ci /(g·cm-3) |
---|---|---|---|---|---|---|---|
[FAP] | 1332.5510 | 35.9926 | -297.6490 | [Br] | 421.2706 | -70.5659 | 1194.5501 |
[OH] | 315.0302 | -16.4716 | 152.1414 | CH2 | -495.9480 | -139.2680 | 50.2011 |
[C2H5N] | 363.5765 | -17.0365 | -39.2012 | [N(CN)2] | 534.9675 | 49.3305 | 165.9673 |
[Quin] | 233.9771 | 141.8892 | 118.2426 | [BOB] | 691.3112 | 141.2362 | 49.9660 |
[PF6] | 1025.8120 | 86.8174 | -211.2030 | [C(CN)3] | 537.7315 | 20.2244 | 119.5993 |
[DMP] | 417.2392 | 242.7438 | 98.0166 | [CF3SO3] | 845.8750 | 46.5201 | 1.8886 |
[PiP] | 445.7565 | 59.1371 | -80.2106 | [CH3(OC2H4)2SO4] | 292.3812 | 261.2657 | 232.6971 |
[MPyr] | 260.2797 | 213.4264 | 274.2988 | [C6H13P] | 259.4138 | 242.9847 | 456.1185 |
ACCH2 | -113.2020 | 126.8616 | 37.4342 | CH3O | 174.0913 | -12.3810 | -54.9934 |
[BET] | 327.4982 | 33.2317 | 111.1289 | CH3COO | 373.9178 | 52.0520 | 327.4936 |
CH2CO | 28.1721 | 24.4682 | 7.7589 | CH2CN | 309.8592 | 16.7353 | -102.7530 |
CH2CH | 59.8125 | -64.3985 | -51.3387 | [C4H9N] | 315.9860 | 26.3907 | 88.25078 |
CH | -356.1550 | 91.7429 | 96.8151 | [NO3] | 367.7095 | 245.1441 | 203.2269 |
[C2H5P] | 60.7344 | 152.7399 | 240.5752 | ACH | 103.9828 | 95.4698 | -20.8510 |
[OAc] | 494.5046 | 181.0926 | 177.4210 | [Pyr] | 893.3338 | 88.8546 | -34.8107 |
[C8H17SO4] | 637.8334 | 25.0786 | 1.8104 | [Tf2N] | 1116.4811 | 146.3694 | -306.3093 |
[MIm] | 628.0468 | 109.3070 | -259.9160 | [C4F9SO3] | 707.6985 | 230.8441 | 90.8674 |
CH2O | -181.159 | 108.1054 | 135.9814 | [MMor] | 398.3023 | 92.8417 | -27.4225 |
CH2COO | -46.3322 | 492.7926 | 276.7435 | CH3 | 356.7834 | -117.3490 | -334.1902 |
[C8H17P] | 4.4335 | 332.7480 | 137.4351 | [BF4] | 846.4428 | 55.7841 | -130.6170 |
[Mpy] | 468.9210 | 45.9561 | 12.96739 | [CH3SO4] | 918.2557 | 29.3748 | -202.5350 |
[Cl] | 975.4551 | 42.8225 | 324.4328 | COOH | 240.8606 | 69.5928 | 65.7629 |
[SCN] | 565.8685 | -1.6690 | 98.4710 | [Py] | 1032.1431 | 65.0960 | -98.2731 |
[TOS] | 312.0031 | 286.1815 | 198.6424 | [Im] | 1378.9090 | 170.9318 | -64.9755 |
[C8H17N] | 129.2648 | 203.1364 | 190.9869 | CH=CH | -50.0497 | -5.9144 | 4.0919 |
[CH3N] | 212.9291 | 193.4286 | 421.8956 | [C4H9P] | 120.4446 | 13.6882 | 294.3852 |
[TFA] | 648.9382 | 157.5455 | 11.9933 | [C2H5SO4] | 690.0060 | 14.1393 | 70.6529 |
[DEP] | 507.8918 | 19.4882 | 199.4548 | [B(CN)4] | 511.4053 | 50.7658 | 103.6770 |
[CH3SO3] | 636.4792 | 26.6501 | 120.5593 | [I] | 752.8853 | 208.6602 | 49.0845 |
AC | -210.4530 | -431.0870 | -457.7710 | CHO | -10.0741 | 31.4214 | 24.6816 |
[DBP] | 241.7651 | 241.6314 | 237.1266 | [Lac] | 534.2245 | 71.8367 | 118.6878 |
Table A1 Group contribution parameters of the obtained RR model
基团 | ai /(g·cm-3) | bi /(g·cm-3) | ci /(g·cm-3) | 基团 | ai /(g·cm-3) | bi /(g·cm-3) | ci /(g·cm-3) |
---|---|---|---|---|---|---|---|
[FAP] | 1332.5510 | 35.9926 | -297.6490 | [Br] | 421.2706 | -70.5659 | 1194.5501 |
[OH] | 315.0302 | -16.4716 | 152.1414 | CH2 | -495.9480 | -139.2680 | 50.2011 |
[C2H5N] | 363.5765 | -17.0365 | -39.2012 | [N(CN)2] | 534.9675 | 49.3305 | 165.9673 |
[Quin] | 233.9771 | 141.8892 | 118.2426 | [BOB] | 691.3112 | 141.2362 | 49.9660 |
[PF6] | 1025.8120 | 86.8174 | -211.2030 | [C(CN)3] | 537.7315 | 20.2244 | 119.5993 |
[DMP] | 417.2392 | 242.7438 | 98.0166 | [CF3SO3] | 845.8750 | 46.5201 | 1.8886 |
[PiP] | 445.7565 | 59.1371 | -80.2106 | [CH3(OC2H4)2SO4] | 292.3812 | 261.2657 | 232.6971 |
[MPyr] | 260.2797 | 213.4264 | 274.2988 | [C6H13P] | 259.4138 | 242.9847 | 456.1185 |
ACCH2 | -113.2020 | 126.8616 | 37.4342 | CH3O | 174.0913 | -12.3810 | -54.9934 |
[BET] | 327.4982 | 33.2317 | 111.1289 | CH3COO | 373.9178 | 52.0520 | 327.4936 |
CH2CO | 28.1721 | 24.4682 | 7.7589 | CH2CN | 309.8592 | 16.7353 | -102.7530 |
CH2CH | 59.8125 | -64.3985 | -51.3387 | [C4H9N] | 315.9860 | 26.3907 | 88.25078 |
CH | -356.1550 | 91.7429 | 96.8151 | [NO3] | 367.7095 | 245.1441 | 203.2269 |
[C2H5P] | 60.7344 | 152.7399 | 240.5752 | ACH | 103.9828 | 95.4698 | -20.8510 |
[OAc] | 494.5046 | 181.0926 | 177.4210 | [Pyr] | 893.3338 | 88.8546 | -34.8107 |
[C8H17SO4] | 637.8334 | 25.0786 | 1.8104 | [Tf2N] | 1116.4811 | 146.3694 | -306.3093 |
[MIm] | 628.0468 | 109.3070 | -259.9160 | [C4F9SO3] | 707.6985 | 230.8441 | 90.8674 |
CH2O | -181.159 | 108.1054 | 135.9814 | [MMor] | 398.3023 | 92.8417 | -27.4225 |
CH2COO | -46.3322 | 492.7926 | 276.7435 | CH3 | 356.7834 | -117.3490 | -334.1902 |
[C8H17P] | 4.4335 | 332.7480 | 137.4351 | [BF4] | 846.4428 | 55.7841 | -130.6170 |
[Mpy] | 468.9210 | 45.9561 | 12.96739 | [CH3SO4] | 918.2557 | 29.3748 | -202.5350 |
[Cl] | 975.4551 | 42.8225 | 324.4328 | COOH | 240.8606 | 69.5928 | 65.7629 |
[SCN] | 565.8685 | -1.6690 | 98.4710 | [Py] | 1032.1431 | 65.0960 | -98.2731 |
[TOS] | 312.0031 | 286.1815 | 198.6424 | [Im] | 1378.9090 | 170.9318 | -64.9755 |
[C8H17N] | 129.2648 | 203.1364 | 190.9869 | CH=CH | -50.0497 | -5.9144 | 4.0919 |
[CH3N] | 212.9291 | 193.4286 | 421.8956 | [C4H9P] | 120.4446 | 13.6882 | 294.3852 |
[TFA] | 648.9382 | 157.5455 | 11.9933 | [C2H5SO4] | 690.0060 | 14.1393 | 70.6529 |
[DEP] | 507.8918 | 19.4882 | 199.4548 | [B(CN)4] | 511.4053 | 50.7658 | 103.6770 |
[CH3SO3] | 636.4792 | 26.6501 | 120.5593 | [I] | 752.8853 | 208.6602 | 49.0845 |
AC | -210.4530 | -431.0870 | -457.7710 | CHO | -10.0741 | 31.4214 | 24.6816 |
[DBP] | 241.7651 | 241.6314 | 237.1266 | [Lac] | 534.2245 | 71.8367 | 118.6878 |
基团种类 | 个数 | ai /(g·cm-3) | bi /(g·cm-3) | ci /(g·cm-3) |
---|---|---|---|---|
[MPyr] | 1 | 260.2797 | 213.4264 | 274.2988 |
[Tf2N] | 1 | 1116.4811 | 146.3694 | -306.3093 |
CH2CN | 1 | 309.8592 | 16.7353 | -102.7530 |
Table A2 Group fragmentation of [ACNMPyr][Tf2N] and the corresponding contribution parameters
基团种类 | 个数 | ai /(g·cm-3) | bi /(g·cm-3) | ci /(g·cm-3) |
---|---|---|---|---|
[MPyr] | 1 | 260.2797 | 213.4264 | 274.2988 |
[Tf2N] | 1 | 1116.4811 | 146.3694 | -306.3093 |
CH2CN | 1 | 309.8592 | 16.7353 | -102.7530 |
基团种类 | 涉及分子个数 | 基团种类 | 涉及分子个数 | 基团种类 | 涉及分子个数 | 基团种类 | 涉及分子个数 |
---|---|---|---|---|---|---|---|
[FAP] | 20 | [MIm] | 94 | CH2 | 5137 | [MMor] | 24 |
[OH] | 83 | CH2O | 264 | [N(CN)2] | 76 | CH3 | 1842 |
[C2H5N] | 40 | CH2COO | 34 | [BOB] | 9 | [BF4] | 66 |
[Quin] | 4 | [C8H17P] | 15 | [C(CN)3] | 7 | [CH3SO4] | 32 |
[PF6] | 28 | [Mpy] | 21 | [CF3SO3] | 31 | COOH | 10 |
[DMP] | 10 | [Cl] | 56 | [CH3(OC2H4)2SO4] | 4 | [Py] | 124 |
[PiP] | 50 | [SCN] | 29 | [C6H13P] | 24 | [Im] | 498 |
[MPyr] | 16 | [TOS] | 8 | CH3O | 62 | CH=CH | 6 |
ACCH2 | 15 | [C8H17N] | 10 | CH3COO | 19 | [C4H9P] | 36 |
[BET] | 16 | [CH3N] | 124 | CH2CN | 57 | [C2H5SO4] | 18 |
CH2CO | 2 | [TFA] | 22 | [C4H9N] | 17 | [B(CN)4] | 12 |
CH2CH | 36 | [DEP] | 7 | [NO3] | 10 | [I] | 4 |
CH | 115 | [CH3SO3] | 23 | ACH | 283 | CHO | 24 |
[C2H5P] | 25 | AC | 43 | [Pyr] | 54 | [Lac] | 11 |
[OAc] | 7 | [DBP] | 10 | [Tf2N] | 503 | ||
[C8H17SO4] | 2 | [Br] | 40 | [C4F9SO3] | 11 |
Table A3 Summary of the number of ILs containing each group in the dataset
基团种类 | 涉及分子个数 | 基团种类 | 涉及分子个数 | 基团种类 | 涉及分子个数 | 基团种类 | 涉及分子个数 |
---|---|---|---|---|---|---|---|
[FAP] | 20 | [MIm] | 94 | CH2 | 5137 | [MMor] | 24 |
[OH] | 83 | CH2O | 264 | [N(CN)2] | 76 | CH3 | 1842 |
[C2H5N] | 40 | CH2COO | 34 | [BOB] | 9 | [BF4] | 66 |
[Quin] | 4 | [C8H17P] | 15 | [C(CN)3] | 7 | [CH3SO4] | 32 |
[PF6] | 28 | [Mpy] | 21 | [CF3SO3] | 31 | COOH | 10 |
[DMP] | 10 | [Cl] | 56 | [CH3(OC2H4)2SO4] | 4 | [Py] | 124 |
[PiP] | 50 | [SCN] | 29 | [C6H13P] | 24 | [Im] | 498 |
[MPyr] | 16 | [TOS] | 8 | CH3O | 62 | CH=CH | 6 |
ACCH2 | 15 | [C8H17N] | 10 | CH3COO | 19 | [C4H9P] | 36 |
[BET] | 16 | [CH3N] | 124 | CH2CN | 57 | [C2H5SO4] | 18 |
CH2CO | 2 | [TFA] | 22 | [C4H9N] | 17 | [B(CN)4] | 12 |
CH2CH | 36 | [DEP] | 7 | [NO3] | 10 | [I] | 4 |
CH | 115 | [CH3SO3] | 23 | ACH | 283 | CHO | 24 |
[C2H5P] | 25 | AC | 43 | [Pyr] | 54 | [Lac] | 11 |
[OAc] | 7 | [DBP] | 10 | [Tf2N] | 503 | ||
[C8H17SO4] | 2 | [Br] | 40 | [C4F9SO3] | 11 |
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