Group Additivity Theoretical Model for the Prediction of Dielectric Strengths of the Alternative Gases to SF6

doi:10.7503/cjcu20210495

Abstract

Abstract:

Dielectric strength is one of the most parameters for the design and discovery of novel eco-friendly replacement gases for SF₆. Various structure-activity relationship models had been widely used to predict the dielectric strength on the basis of the quantum chemistry calculated descriptors， which are computationally demanding and usually involve significant uncertainties and incapability of treating some specific compounds. In order to predict the dielectric strength of a gas straightforwardly， group additivity method was proposed in this work. Within the first-order approximation， the direct summation of the optimized individual contributions of the functional groups gives the overall dielectric strength. In comparison with a total of 65 insulating gases， the agreement between group additivity and experimental data is excellent. The mean absolute and relative deviations are 0.0656 and 6.28%， respectively. The correlation coefficient between theory and experiment is 0.9879， which are all superior to the structure-activity relationship models. The result reveals that inducing the unsaturated group or cyclic moiety and substituting the isolated CH_x and CF by CF₃， OCF₃， and SCF₃ is efficient to improve the dielectric strength.

Key words: Dielectric strength, SF₆ replacement gas, Group additivity, Structure-activity relationship model, Molecular design

CLC Number:

O641.1

TrendMD:

HOU Hua, WANG Baoshan. Group Additivity Theoretical Model for the Prediction of Dielectric Strengths of the Alternative Gases to SF₆[J]. Chem. J. Chinese Universities, 2021, 42(12): 3709.

Figures/Tables 4

References 29

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No.	Formula	E_r，exp.	E_r（GA）	E_r（QSAR）	No.	Formula	E_r，exp.	E_r（GA）	E_r（QSAR）
1	SF₆	1	0.97	0.87	34	SO₂F₂	0.73	0.78	0.82
2	SF₅CF₃	1.53	1.56	1.29	35	CF₃SO₂F	1.43	1.37	1.32
3	SeF₆	1.21	1.21	0.81	36	CF₃CN	1.5	1.65	1.68
4	CF₄	0.43	0.41	0.69	37	C₂F₅CN	1.98	1.98	1.92
5	CCl₄	2.36	2.35	1.54	38	n?C₃F₇CN	2.5	2.31	2.15
6	CF₃Cl	0.6	0.64	0.87	39	i?C₃F₇CN	2.2	2.06	2.02
7	CF₃I	1.21	1.23	0.84	40	CF₃OCF（CF₃）CN	1.94	2.10	2.28
8	CFCl₃	1.84	2.12	1.41	41	（CF₃）₂O	0.84	0.84	1.24
9	CF₂Cl₂	1.06	1.04	1.18	42	CF₃OC₂F₅	1.24	1.18	1.63
10	CF₂ClBr	1.32	1.23	1.16	43	（C₂F₅）₂O	1.51	1.51	1.98
11	CF₃Br	0.76	0.76	0.88	44	c?C₄F₈O	1.38	1.38	1.57
12	C₂F₆	0.8	0.77	1.07	45	（CF₃）₂S	1.5	1.50	1.32
13	C₃F₈	0.98	1.10	1.39	46	C₂F₅C（=O）F	1.59	1.65	1.98
14	C₄F₁₀	1.32	1.42	1.69	47	i?C₃F₇C（=O）CF₃	2.1	2.10	2.34
15	C₅F₁₂	1.75	1.75	1.98	48	i?C₃F₇C（=O）C₂F₅	2.7	2.43	2.67
16	C₆F₁₄	2.26	2.08	2.31	49	CF₃NO₂	1.34	1.34	1.18
17	CF₃CF₂Cl	1.15	1.24	1.30	50	SF₃≡N	1.37	1.37	1.36
18	CF₂ClCF₂Cl	1.71	1.71	1.53	51	CF₃N=SF₂	2.41	2.41	1.25
19	CF₂ClCFCl₂	2.37	2.19	1.80	52	CH₃Cl	0.32	0.33	0.34
20	CF₃CCl₃	2.47	2.48	1.77	53	CH₃Br	0.45	0.45	0.48
21	c?C₄F₈	1.28	1.28	1.49	54	CH₃I	1.12	0.92	0.59
22	c?C₆F₁₂［c?C₄F₆（CF₃）₂］	2.35	2.30	2.09	55	CH₂Cl₂	0.64	0.73	0.85
23	c?C₇F₁₄［c?C₆F₁₁CF₃］	2.24	2.43	2.04	56	CHCl₃	1.77	1.76	1.17
24	c?C₄F₆	1.6	1.53	1.07	57	CHF₃	0.27	0.06	0.04
25	c?C₅F₈	2.1	1.85	1.52	58	CHF₂Cl	0.44	0.53	0.63
26	c?C₆F₁₀	2.05	2.17	1.94	59	CHFCl₂	0.92	1.00	1.01
27	CF₂=CFCl	0.69	0.69	1.12	60	CH₂F₂	0.27	0.35	0.21
28	CF₂=CFCF₃	1.01	1.16	1.13	61	CH₂FCl	0.39	0.39	0.78
29	CF₃CF=CFCF₃	1.66	1.66	1.61	62	CH₃CH₂Cl	0.85	0.85	0.89
30	CF₂=CF—CF=CF₂	1.4	1.54	1.50	63	CHF=CHCF₃	0.4	0.35	0.85
31	CF₃C≡CCF₃	2.19	2.19	1.52	64	CH₃CF₃	0.41	0.46	0.46
32	C₆F₆	1.4	1.40	1.40	65	CH₂=CHCF₃	0.8	0.80	1.05
33	SOF₂	1.42	1.42	0.99

No.	Formula	E_r，exp.	E_r（GA）	E_r（QSAR）	No.	Formula	E_r，exp.	E_r（GA）	E_r（QSAR）
1	SF₆	1	0.97	0.87	34	SO₂F₂	0.73	0.78	0.82
2	SF₅CF₃	1.53	1.56	1.29	35	CF₃SO₂F	1.43	1.37	1.32
3	SeF₆	1.21	1.21	0.81	36	CF₃CN	1.5	1.65	1.68
4	CF₄	0.43	0.41	0.69	37	C₂F₅CN	1.98	1.98	1.92
5	CCl₄	2.36	2.35	1.54	38	n?C₃F₇CN	2.5	2.31	2.15
6	CF₃Cl	0.6	0.64	0.87	39	i?C₃F₇CN	2.2	2.06	2.02
7	CF₃I	1.21	1.23	0.84	40	CF₃OCF（CF₃）CN	1.94	2.10	2.28
8	CFCl₃	1.84	2.12	1.41	41	（CF₃）₂O	0.84	0.84	1.24
9	CF₂Cl₂	1.06	1.04	1.18	42	CF₃OC₂F₅	1.24	1.18	1.63
10	CF₂ClBr	1.32	1.23	1.16	43	（C₂F₅）₂O	1.51	1.51	1.98
11	CF₃Br	0.76	0.76	0.88	44	c?C₄F₈O	1.38	1.38	1.57
12	C₂F₆	0.8	0.77	1.07	45	（CF₃）₂S	1.5	1.50	1.32
13	C₃F₈	0.98	1.10	1.39	46	C₂F₅C（=O）F	1.59	1.65	1.98
14	C₄F₁₀	1.32	1.42	1.69	47	i?C₃F₇C（=O）CF₃	2.1	2.10	2.34
15	C₅F₁₂	1.75	1.75	1.98	48	i?C₃F₇C（=O）C₂F₅	2.7	2.43	2.67
16	C₆F₁₄	2.26	2.08	2.31	49	CF₃NO₂	1.34	1.34	1.18
17	CF₃CF₂Cl	1.15	1.24	1.30	50	SF₃≡N	1.37	1.37	1.36
18	CF₂ClCF₂Cl	1.71	1.71	1.53	51	CF₃N=SF₂	2.41	2.41	1.25
19	CF₂ClCFCl₂	2.37	2.19	1.80	52	CH₃Cl	0.32	0.33	0.34
20	CF₃CCl₃	2.47	2.48	1.77	53	CH₃Br	0.45	0.45	0.48
21	c?C₄F₈	1.28	1.28	1.49	54	CH₃I	1.12	0.92	0.59
22	c?C₆F₁₂［c?C₄F₆（CF₃）₂］	2.35	2.30	2.09	55	CH₂Cl₂	0.64	0.73	0.85
23	c?C₇F₁₄［c?C₆F₁₁CF₃］	2.24	2.43	2.04	56	CHCl₃	1.77	1.76	1.17
24	c?C₄F₆	1.6	1.53	1.07	57	CHF₃	0.27	0.06	0.04
25	c?C₅F₈	2.1	1.85	1.52	58	CHF₂Cl	0.44	0.53	0.63
26	c?C₆F₁₀	2.05	2.17	1.94	59	CHFCl₂	0.92	1.00	1.01
27	CF₂=CFCl	0.69	0.69	1.12	60	CH₂F₂	0.27	0.35	0.21
28	CF₂=CFCF₃	1.01	1.16	1.13	61	CH₂FCl	0.39	0.39	0.78
29	CF₃CF=CFCF₃	1.66	1.66	1.61	62	CH₃CH₂Cl	0.85	0.85	0.89
30	CF₂=CF—CF=CF₂	1.4	1.54	1.50	63	CHF=CHCF₃	0.4	0.35	0.85
31	CF₃C≡CCF₃	2.19	2.19	1.52	64	CH₃CF₃	0.41	0.46	0.46
32	C₆F₆	1.4	1.40	1.40	65	CH₂=CHCF₃	0.8	0.80	1.05
33	SOF₂	1.42	1.42	0.99

No.	Functional group j	E_r，_j	No.	Functional group j	E_r，_j
1	CF	0.0245	18	―C≡N	1.2680
2	CCl	0.2568	19	―S≡N	0.8833
3	CBr	0.3772	20	>C=O	0.9172
4	CI	0.8477	21	>S=O	1.0956
5	SF	0.1622	22	>S（=O）₂	0.4529
6	SeF	0.2017	23	>S=N―	1.9863
7	>CF₂， =CF₂	0.3259	24	SCF₃	0.7500
8	c?CF₂	0.3200	25	OCF₃	0.4200
9	>CCl₂， =CCl₂	0.7127	26	NCF₃	0.0992
10	>CFCl， =CFCl	0.3672	27	―OCF₂―	0.3700
11	CF₃	0.3861	28	―NO₂	0.9539
12	CCl₃	2.0918	29	=CH	0.01
13	CF₂Cl	0.8550	31	=CH₂	0.4039
14	CFCl₂	1.3324	32	CH	-0.3296
15	=CF―， c?CF	0.4439	33	CH₂	0.0200
16	Aromatic CF	0.2333	34	CH₃	0.0722
17	―C≡C―	1.4178

No.	Functional group j	E_r，_j	No.	Functional group j	E_r，_j
1	CF	0.0245	18	―C≡N	1.2680
2	CCl	0.2568	19	―S≡N	0.8833
3	CBr	0.3772	20	>C=O	0.9172
4	CI	0.8477	21	>S=O	1.0956
5	SF	0.1622	22	>S（=O）₂	0.4529
6	SeF	0.2017	23	>S=N―	1.9863
7	>CF₂， =CF₂	0.3259	24	SCF₃	0.7500
8	c?CF₂	0.3200	25	OCF₃	0.4200
9	>CCl₂， =CCl₂	0.7127	26	NCF₃	0.0992
10	>CFCl， =CFCl	0.3672	27	―OCF₂―	0.3700
11	CF₃	0.3861	28	―NO₂	0.9539
12	CCl₃	2.0918	29	=CH	0.01
13	CF₂Cl	0.8550	31	=CH₂	0.4039
14	CFCl₂	1.3324	32	CH	-0.3296
15	=CF―， c?CF	0.4439	33	CH₂	0.0200
16	Aromatic CF	0.2333	34	CH₃	0.0722
17	―C≡C―	1.4178

Species	Experimental value	GA procedure
CF₃SO₂F	1.43	｛1×S（=O）₂+1×SCF₃+1×SF｝= 0.4529+0.7500+0.1622=1.37
c?C₆F₁₂	2.35	｛2×c?CF₂+2×c?CF+2×CF₃｝= 2×0.3200+2×0.4439+2×0.3861=2.30
c?C₄F₈O	1.38	｛2×c?CF₂+2×OCF₂｝= 2×0.3200+2×0.37=1.38
CF₃N=SF₂	2.41	｛1×S=N+2×SF+1×NCF₃｝= 1×1.9863+2×0.1622+1×0.0992=2.41
CHF=CHCF₃	0.85	｛1×CF₃+2×=CH+1×=CF｝= 0.3861+2×0.01+1×0.4439=0.85
i?C₃F₇CN	2.20	｛1×C≡N+1×CF+2×CF₃｝= 1×1.268+1×0.0245+2×0.3861=2.06
i?C₃F₇C（=O）CF₃	2.10	｛1×C=O+3×CF₃+1×CF｝= 1×0.9172+3×0.3861+1×0.0245=2.10

Group Additivity Theoretical Model for the Prediction of Dielectric Strengths of the Alternative Gases to SF₆

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