Subject: Vapor pressure predicter

From: Tony Williams <[email-masked]>
Date: Thu, 13 May 1999 13:57:13 -0700

[Edited by CCL Censor -- Jan Labanowski]

Dear Merethe,

Advanced Chemistry Development (www.acdlabs.com) has a boiling point
predictor and VP predictor for PC, Mac with Virtual PC, ISIS integrated.
Details are found on the website. Please contact me with any questions.

Boiling Point & VP Pro
ACD/Boiling Point & Vapor Pressure is a program to calculate the boiling
point for a compound, from 0.001 torr to 10 atm.  Our predictions are
normally accurate to within ± 5oC for structures with fewer than two polar
groups, and to within ± 10o for structures with more polar groups.  It will
also calculate the flash point, and vapor pressure as a function of
temperature, and will calculate the enthalpy of vaporization at the boiling
point. The Pro version handles structures containing up to 255 heavy atoms
and H, B, C, N, O, F, Cl, Br, I, Si, P, S, Ge, As, Se, Sn, or Pb.  The
economy version is restricted to 50 atoms including H, and 8 elements.
Select the graph and table output you desire:  boiling point vs. pressure
or vapor pressure vs. temperature.  Select the units for these, and also
for the enthalpy of vaporization. You can choose to print out any or all of
this information. Flash point Protocol window shows you how the value was
estimated. To determine constants and relationships, our algorithm uses an
internal database which contains boiling points for 10 000 compounds—6 000
of which have a boiling point at 760 mm Hg. Additive increments of atoms
and groups for our function K and force increments of interactions between
groups and atoms were calculated from this database. Your compound does not
have to be in the data base in order to have its boiling or flash point
calculated. 

At 10:14 AM 4/22/1999 -0600, Merethe Sjovoll wrote:
>Hi everybody,
>
>is there a way of estimating in a crude way the vapour pressure of organic
>liquids and solids? I have a whole bunch of molecules and I don't need
absolute
>values, just look for tendencies. So I imagine some calculation formula which
>perhaps contains temperature, possibly boiling point and melting point, or
>perhaps dipole moment, molecular weight etc. (easily accessible quanities).
>
>Is this wishful thinking?
>
>Best regards
>
>Merethe Sjovoll
>
>-- 
>
>********************************************************
>Merethe Sjovoll, Ph.D.                      *          *
>Senior Research Scientist                   *          *
>Norsk Hydro a.s Research Center             *          * 
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