Compounds
*********

For each compound one has to add the keyword COMPOUND

   COMPOUND filename
   {cosmofile}
   {drophbond}
   {NRING nring}
   {FRAC1 frac1}
   {FRAC2 frac2}
   {PVAP pvap}
   {TVAP tvap}
   {vp_equation equation_name}
   {vp_params A B C D E}
   {MELTINGPOINT meltingpoint}
   {HFUSION hfusion}
   {CPFUSION cpfusion}
   {FLASHPOINT flashpoint}
   {DENSITY density}
   {SCALEAREA scalearea}
   End

"filename"
   The filename (can be a full path, otherwise relative path is
   assumed) should be a COSMO result file. How to make an ADF COSMO
   result file can be found  here.

"cosmofile"
   If the subkey cosmofile is included the file should be an ASCII
   COSMO file (.cosmo). If not specified (default) the file should be
   a kf file, either an ADF COSMO result file adf.rkf (previously
   ADF<=2019 TAPE21 file or .t21 file) or a COSKF file (.coskf).

"drophbond"
   If the subkey drophbond is included no hydrogen-bond terms will be
   included for this compound. If not specified (default) the
   hydrogen-bond terms are included for this compound.

"nring"
   The number of ring atoms. This is a COSMO-RS parameter. It should
   be 6 for benzene, for example. Default value is 0.

"frac1"
   The molar fraction of the compound in the solvent (mass fraction if
   the key MASSFRACTION is used). This is solvent 1 in case of the
   calculation of partition coefficients (Log P) or in case of a
   composition line.

"frac2"
   The molar fraction of solvent 2 (mass fraction if the key
   MASSFRACTION is used), only used in case of the calculation of
   partition coefficients (Log P) or in case of a composition line.

"pvap, tvap"
   Pure compound vapor pressure pvap (bar) at temperature tvap
   (Kelvin). Used only if both pvap and tvap are specified, and then
   will have an effect on the calculated vapor pressures or boiling
   points. Alternative is to set the "vp_equation" and "vp_params". If
   both are not specified the pure compound vapor pressure is
   approximated using the COSMO-RS method.

"vp_equation, vp_params"
   Specify the vapor pressure correlation to be used for the compound.
   The equation is chosen via "vp_equation", and the parameters "A",
   "B", "C", "D", and "E" are coefficients corresponding to the
   selected form. The supported equations are:

   "Antoine"     :
      \log_{10}(P) = A - \frac{B}{T + C}

   "VPM1"        :
      \ln(P) = \frac{A}{T} + B \ln(T) + C T + D

   "DIPPR101"    :
      \ln(P) = A + \frac{B}{T} + C \ln(T) + D T^E

   "DIPPR115"    :
      \ln(P) = A + \frac{B}{T} + C \ln(T) + D + \frac{E}{T^2}

   "KDB"         :
      \ln(P) = A \ln(T) + \frac{B}{T} + C + D T^2

   The units used in the equations are Kelvin (K) for temperature T
   and bar for pressure P. The providede equation will have an effect
   on the calculated vapor pressures or boiling points. Alternative is
   to give input values for the pure compound vapor pressure at a
   fixed temperature ("pvap" and "tvap"). If both are not specified
   the pure compound vapor pressure is approximated using the COSMO-RS
   method.

   For example, to use the Antoine equation for water, define the
   following:

      vp_equation Antoine
      vp_params 3.55959 643.748 -198.043 0.0 0.0

"meltingpoint, hfusion, cpfusion"
   Pure compound melting point meltingpoint (Kelvin), pure compound
   enthalpy of fusion hfusion (kcal/mol), and pure compound heat
   capacity of fusion cpfusion (kcal/(mol K)). Only used if both
   meltingpoint and hfusion are specified (cpfusion optional), and
   will then have an effect in solubility calculations if the
   temperature of the solvent is below the melting point.

"flashpoint"
   Pure compound flash point flashpoint (Kelvin).

"density"
   Pure compound density density (kg/L). Used for calculating the
   volume of a solvent molecule.

"dielectric_const"
   The dielectric constant of the solvent.

"scalearea"
   Input scaling of COSMO surface area for a given compound. Default
   value 1.0 means the COSMO surface area is not scaled. Changing this
   value is an expert option, for example, to fit to experiment.

**Links** COSMO-RS GUI tutorial: set pure compound parameters [1]
