Table 2. Values of SESE (in kcal/mol) for 1,4-Disubstituted BEN (X-BEN-Y) and BCO Derivatives (X-BCO-Y) and Their Differences Δ^a.

	NO2			COOH			OH			NH2
X	BEN	BCO	Δ	BEN	BCO	Δ	BEN	BCO	Δ	BEN	BCO	Δ
NO	–3.46	–1.91	–1.56	–1.90	–0.68	–1.22	2.08	–0.73	2.82	4.17	–0.36	4.54
NO2	–4.01	–2.77	–1.24	–2.08	–1.07	–1.01	1.26	–1.08	2.35	3.17	–0.54	3.71
CN	–3.12	–2.38	–0.75	–1.58	–1.00	–0.58	0.86	–0.82	1.68	2.25	–0.40	2.64
CF3	–2.58	–1.77	–0.80	–1.47	–0.64	–0.83	0.64	–0.67	1.30	1.56	–0.28	1.84
COMe	–1.72	–1.03	–0.69	–1.02	–0.26	–0.76	1.32	–0.31	1.63	2.30	–0.12	2.42
COOH	–2.08	–1.07	–1.01	–1.27	–0.37	–0.90	1.33	–0.43	1.76	2.45	–0.21	2.66
CHO	–2.46	–1.38	–1.09	–1.43	–0.48	–0.95	1.48	–0.48	1.96	2.80	–0.27	3.07
CONH2	–1.45	–0.96	–0.49	–0.80	–0.24	–0.56	0.88	–0.26	1.14	1.53	–0.29	1.83
Cl	–1.09	–1.90	0.81	–0.29	–0.79	0.50	–0.68	–0.80	0.12	–0.27	–0.40	0.13
F	–0.77	–1.87	1.09	0.01	–0.76	0.77	–1.35	–0.88	–0.47	–1.19	–0.48	–0.71
H	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00	0.00
Me	0.87	–0.06	0.93	0.58	–0.01	0.59	–0.49	–0.12	–0.37	–0.65	–0.07	–0.58
OMe	1.74	–0.75	2.49	1.47	–0.25	1.72	–1.77	–0.45	–1.32	–2.05	–0.30	–1.76
OH	1.27	–1.08	2.35	1.33	–0.43	1.76	–1.85	–0.56	–1.29	–2.14	–0.30	–1.84
NH2	3.17	–0.54	3.71	2.45	–0.21	2.66	–2.14	–0.30	–1.84	–2.57	–0.20	–2.37
NMe2	4.23	–0.15	4.38	2.99	0.09	2.90	–2.05	–0.18	–1.87	–2.56	–0.09	–2.47
average	–0.72	–1.23	0.51	–0.19	–0.44	0.26	–0.03	–0.50	0.47	0.55	–0.27	0.82
ESD	2.41	0.83	1.85	1.56	0.35	1.36	1.45	0.31	1.55	2.24	0.15	2.29
range	8.24	2.77	5.94	5.07	1.16	4.12	4.22	1.08	4.68	6.74	0.54	7.01

^aΔ = ΔSESE = SESE_BEN – SESE_BCO; ESD—estimated standard deviation.