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

Table 1

Comparison of calculated entropies for C₇H₁₆ parent species to available literature values.

Species	𝑆^∘ (𝑇) (cal mol^−1 K^−1)							Method
	298 K	400 K	500 K	600 K	800 K	1000 K	1500 K
n-c7h16	95.43	107.58	119.24	130.57	151.90	171.31	212.40	SMCPS (1)
	90.46	102.14	113.40	124.36	144.96	163.73	203.47	SMCPS/Methyl (18)
	101.58	112.39	123.07	133.56	153.39	171.42	209.33	SMCPS/VIBIR (18)
	105.05	117.98	129.96	141.33	162.34	181.21	220.80	SMCPS/ROTATOR (18)
	102.27	115.46	127.77	139.47	161.01	180.29		[29]
	102.29	115.41	127.72	139.5	161.2	180.5	220.5	[11]
	102.78	116.09	128.46	140.18	161.73	180.99	221.20	[28]
cc2cccc	94.95	107.28	119.07	130.48	151.89	171.35	212.48	SMCPS (1)
	90.10	101.73	112.94	123.81	144.19	162.69	201.82	SMCPS/Methyl (27)
	100.14	111.16	121.93	132.46	152.26	170.22	208.03	SMCPS/VIBIR (27)
	103.70	116.75	128.87	140.37	161.54	180.50	220.20	SMCPS/ROTATOR (27)
	100.38	113.57	125.88	137.58	159.12	178.40		[29]
	100.48	113.63	126.03	137.9	159.7	179.3	220.0	[11]
	101.33	114.71	127.13	138.89	160.48	179.75	219.96	[28]
cc2c2cc	94.72	107.21	119.10	130.58	152.06	171.54	212.67	SMCPS (1)
	91.55	103.14	114.21	124.91	144.89	163.02	201.42	SMCPS/Methyl (81)
	98.61	109.77	120.54	131.01	150.63	168.46	206.10	SMCPS/VIBIR (81)
	99.44	112.53	124.65	136.13	157.27	176.20	215.84	SMCPS/ROTATOR (81)
	98.96	112.15	124.46	136.16	157.70	176.98		[29]
	99.08	112.09	124.5	136.3	158.3	177.9	219.3	[11]

Subtracted 0.026 cal mol⁻¹ K⁻¹ from values in Reference [28] to convert from a standard pressure of 1 bar to 1 atm. Symmetry values are given in parenthesis for our methods.