Calculated Entropies for n-Heptane, 2-Methylhexane, 2,3-Dimethylpentane, and Radicals from the Loss of H Atoms

Table 2

Comparison of calculated entropies for C₇H₁₆ radical species.

Species	𝑆^∘ (𝑇) (cal mol^−1 K^−1)
	298 K	400 K	500 K	600 K	800 K	1000 K	1500 K
cjcccccc (3)	106.41	117.09	127.56	137.78	156.96	174.30	210.56
	111.59	124.23	135.91	146.99	167.34	185.53	223.52
ccjccccc (9)	106.14	116.68	126.95	136.97	155.82	172.92	208.88
	111.06	123.37	134.81	145.70	165.82	183.88	221.72
cccjcccc (9)	106.55	117.35	127.71	137.75	156.53	173.54	209.33
	111.44	123.64	135.05	145.92	166.01	184.05	221.87
ccccjccc (9)	106.57	117.39	127.76	137.81	156.58	173.58	209.34
	110.88	123.28	134.81	145.77	165.95	184.04	221.90
cjc2cccc (9)	105.12	116.02	126.60	136.86	156.03	173.31	209.45
	107.08	120.13	132.07	143.30	163.83	182.10	220.15
ccj2cccc (54)	103.43	113.75	123.76	133.55	152.04	168.88	204.51
	106.93	118.99	130.23	140.95	160.84	178.75	216.42
cc2cjccc (27)	103.94	114.91	125.37	135.44	154.20	171.13	206.77
	106.72	119.40	131.11	142.17	162.47	180.60	218.48
cc2ccjcc (27)	102.28	113.40	124.04	134.28	153.30	170.42	206.31
	105.78	118.51	130.29	141.42	161.83	180.05	218.06
cc2cccjc (27)	103.36	114.13	124.51	134.58	153.41	170.46	206.31
	106.40	119.07	130.75	141.80	162.10	180.26	218.20
cc2ccccj (9)	103.60	114.48	125.04	135.28	154.44	171.71	207.88
	107.25	120.04	131.87	143.05	163.55	181.82	219.90
cjc2c2cc (27)	102.45	113.64	124.28	134.53	153.59	170.79	206.91
	102.42	115.48	127.48	138.77	159.39	177.72	215.86
ccj2c2cc (81)	102.41	113.00	123.25	133.19	151.82	168.72	204.36
	103.60	115.88	127.29	138.14	158.18	176.18	213.94
cc2cj2cc (81)	102.01	112.63	122.80	132.62	151.00	167.67	202.97
	103.90	116.05	127.38	138.19	158.15	176.08	213.73
cc2c2jcc (27)	101.47	112.59	123.24	133.50	152.62	169.86	206.01
	102.16	115.33	127.38	138.69	159.33	177.66	215.80
cc2c2cjc (81)	100.32	111.32	121.90	132.10	151.07	168.18	204.10
	100.27	113.36	125.38	136.67	157.25	175.55	213.63
cc2c2ccj (27)	101.71	112.87	123.53	133.78	152.84	170.03	206.08
	102.51	115.67	127.69	138.97	159.53	177.82	215.88

Values are from SMCPS/VIBIR and SMCPS/ROTATOR (in bold). Symmetry values are given in parenthesis for our methods.