Table 1: Comparison of calculated entropies for C7H16 parent species to available literature values.

Species ( ) (cal mol−1K−1)Method
298 K400 K500 K600 K800 K1000 K1500 K

n-c7h16 SMCPS (1)
SMCPS/Methyl (18)
SMCPS/VIBIR (18)
105.05117.98129.96141.33162.34181.21220.80SMCPS/ROTATOR (18)
[29]
[11]
[28]

cc2cccc SMCPS (1)
SMCPS/Methyl (27)
SMCPS/VIBIR (27)
103.70116.75128.87140.37161.54180.50220.20SMCPS/ROTATOR (27)
[29]
[11]
[28]

cc2c2cc SMCPS (1)
SMCPS/Methyl (81)
SMCPS/VIBIR (81)
99.44112.53124.65136.13157.27176.20215.84SMCPS/ROTATOR (81)
[29]
[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.