Propane

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Propane

Propane (C₃H₈).

Models[edit]

The NERD parameters are:

Molecule	$\sigma _{\mathrm {CH} _{3}}$	$\sigma _{\mathrm {CH} _{2}}$	$\epsilon _{\mathrm {CH} _{3}}$	$\epsilon _{\mathrm {CH} _{2}}$
propane	3.857 $\mathrm {\AA}$	3.93 $\mathrm {\AA}$	102.6 K	45.8 K

Critical properties[edit]

The pressure, temperature and density at the critical point have been calculated for a virial equation of state using the TraPPE-UA force field, and are given in Table I of ^[1].

Method	model	$T_{c}$ (K)	$\rho _{c}$ (g cm^-3)
GEMC^[2]	TraPPE-UA	368	0.221
2 $\phi$ MD^[3]	flexible TraPPE-UA	$363\pm 5$	$0.219\pm 0.02$
2 $\phi$ MD^[3]	TraPPE-UA	$348\pm 2$	$0.216\pm 0.02$
2 $\phi$ MD^[3]	rigid TraPPE-UA	$349\pm 3$	$0.225\pm 0.02$