Document Type


Date of Award


Degree Name

Master of Science in Chemical Engineering - (M.S.)


Chemical Engineering and Chemistry

First Advisor

Saul I. Kreps

Second Advisor

Deran Hanesian

Third Advisor

Edward Charles Roche, Jr.


A computer programmed system for the estimation of physical properties of pure compounds from minimum data input on compound type and structure was developed for both gas and liquid phase conditions.

The properties of the gas phase which can be obtained include:

  • gas volume
  • compressibility
  • normal boiling point
  • volume at the normal boiling point
  • critical temperature, pressure, volume compressibility
  • vapor pressure
  • Riedel factor
  • acentric factor
  • ideal heat capacity
  • heat capacity at constant pressure
  • heat capacity at constant volume
  • dipole moment
  • intermolecular distance
  • hard sphere volume
  • viscosity at low pressure
  • viscosity at elevated pressure
  • thermal conductivity at low pressure
  • thermal conductivity at high pressure
  • isothermal enthalpy departure
  • isothermal entropy departure
  • fugacity coefficient
  • heat of vaporization at normal boiling point
  • entropy of vaporization at normal boiling point
  • heat of formation at stated temperature
  • heat of formation for ideal gas at 1 atm and 298° K
  • free energy of formation for ideal gas at 1 atm and 298° K.

The properties of the liquid phase which can be computed include:

  • isothermal enthalpy departure
  • isothermal entropy departure
  • heat capacity departure
  • liquid viscosity
  • parachor
  • surface tension
  • coefficient of thermal expansion
  • density

This work expands James P. Haggett's (30) gas physical property program to obtain a more flexible and shorter running program; running time Was reduced from 30 minutes as devised by Haggett to a maximum of minutes for this program.

Newly included are:

  • a liquid physical property program
  • a consolidated data input
  • a phase discriminator program
  • a reprogrammed gas estimation program
  • a program to allow calculation of only specified physical properties from among those in Table IX, page 89.
  • a program to allow property calculation at various temperature and pressure combinations for one compound without having, to input the data deck again.

The minimum input data required are the molecular structure and the temperature and pressure at which the properties are desired. The physical properties program can also use experimentally determined properties if available, with a resulting increase in accuracy of estimated properties.

If no experimental data input was used, the average error of the gas physical properties was 75%; the liquid physical properties, 26.5% If experimental data is used, the estimated gas physical properties had an average error of 16.99%.



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