Hexane: Difference between revisions
Jump to navigation
Jump to search
Carl McBride (talk | contribs) (Started a section on the critical properties.) |
Carl McBride (talk | contribs) (Added virial coefficients section) |
||
| Line 1: | Line 1: | ||
{{Jmol_general|hexane.pdb|''n''-hexane}} | {{Jmol_general|hexane.pdb|''n''-hexane}} | ||
'''Hexane''' is an [[Realistic_models#Alkanes |alkane]] with the molecular formula C<sub>6</sub>H<sub>14</sub>. | '''Hexane''' is an [[Realistic_models#Alkanes |alkane]] with the molecular formula C<sub>6</sub>H<sub>14</sub>. | ||
==Critical properties== | ==Critical properties== | ||
The [[pressure]], [[temperature]] and density at the [[Critical points |critical point]] have been calculated for a [[virial equation of state]] using the [[TraPPE force field |TraPPE-UA]] [[Force fields | force field]], and are given in Table I of <ref>[http://dx.doi.org/10.1063/1.3486085 Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics '''133''' 104101 (2010)]</ref>. | The [[pressure]], [[temperature]] and density at the [[Critical points |critical point]] have been calculated for a [[virial equation of state]] using the [[TraPPE force field |TraPPE-UA]] [[Force fields | force field]], and are given in Table I of <ref>[http://dx.doi.org/10.1063/1.3486085 Andrew J. Schultz and David A. Kofke "Virial coefficients of model alkanes", Journal of Chemical Physics '''133''' 104101 (2010)]</ref>. | ||
==Virial coefficients== | |||
The virial coefficients [[Second virial coefficient | <math>B_2</math>]]-<math>B_6</math> as a function of temperature for the TraPPE-UA force field have been tabulated by Schultz and Kofke <ref>[ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-133-004034/c6.txt Schultz and Kofke EPAPS data]</ref>. | |||
==See also== | ==See also== | ||
*[[Cyclohexane]] | *[[Cyclohexane]] | ||
Revision as of 16:21, 9 September 2010
<jmol> <jmolApplet> <script>set spin X 10; spin on</script> <size>200</size> <color>lightgrey</color> <wikiPageContents>hexane.pdb</wikiPageContents> </jmolApplet></jmol> |
Hexane is an alkane with the molecular formula C6H14.
Critical properties
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].
Virial coefficients
The virial coefficients - as a function of temperature for the TraPPE-UA force field have been tabulated by Schultz and Kofke [2].
See also
References
Related reading