Group-contribution method for the estimation of vapor pressures

Abstract A group-contribution method has been developed for predicting the vapor pressures of organic liquids. The parameters for 42 organic groups are derived from 5359 experimental vapor pressure data on 342 organic compounds. The various group values are presented as four-constant expressions and can be used to estimate the vapor pressures of organic liquids up to 8000 kPa. With the proposed method vapor pressures have been calculated for 336 organic compounds and when compared with the experimental data, this method produces an average absolute percentage deviation of 5.0%. The proposed method is quite general and relatively easy to use. The required input parameters are the group numbers and the molecular weight of that compound.

[1]  E. F. Meyer,et al.  Cohesive energies in polar organic liquids. 3. Cyclic ketones , 1976 .

[2]  D. Marquardt.  An Algorithm for Least-Squares Estimation of Nonlinear Parameters , 1963 .

[3]  L. Besley,et al.  Vapour pressure of toluence from 273.15 to 298.15 K , 1974 .

[4]  G. Thomson,et al.  The Antoine equation for vapor-pressure data. , 1946, Chemical reviews.

[5]  Torben Elgaard Jensen,et al.  Pure-component vapor pressures using UNIFAC group contribution , 1981 .

[6]  D. Ambrose,et al.  Vapour pressure and critical temperature and critical pressure of 4-methylpentan-2-one , 1988 .

[7]  D. W. Scott,et al.  Vapor pressures of 17 miscellaneous organic compounds , 1980 .

[8]  P. Golding,et al.  The vapour pressure of benzene. Part 2.—Saturated vapour pressures from 279 to 300 K , 1987 .

[9]  D. Ambrose,et al.  Thermodynamic properties of organic oxygen compounds XLV. The vapour pressure of acetic acid , 1977 .

[10]  D. Ambrose,et al.  Thermodynamic properties of organic oxygen compounds XXXVIII. Vapour pressures of some aliphatic ketones , 1975 .

[11]  P. Mills,et al.  Vapor pressures, liquid densities, liquid heat capacities, and ideal gas thermodynamic properties for 3-methylhexanal and 3,4-dimethylpentanal , 1987 .

[12]  F. García-Sánchez,et al.  Vapour pressure and critical constants of 1,1-dichloroethane , 1987 .

[13]  D. Ambrose,et al.  Thermodynamic properties of organic oxygen compounds XXXV. Vapour pressures of aliphatic alcohols , 1974 .

[14]  F. M. Royo,et al.  Vapour pressures of (tetrachloromethane + α,ω-dichloroalkane) , 1984 .

[15]  D. Edie,et al.  Vapor pressure data for toluene, 1-pentanol, 1-butanol, water, and 1-propanol and for the water and 1-propanol system from 273.15 to 323.15 , 1980 .

[16]  R. Chirico,et al.  The vapor pressure of n-alkanes revisited. New high-precision vapor pressure data on n-decane, n-eicosane, and n-octacosane , 1989 .

[17]  W. Hook,et al.  Apparatus to measure vapor pressure, differential vapor pressure, liquid molar volume, and compressibility of liquids and solutions to the critical point. Vapor pressures, molar volumes, and compressibilities of protiobenzene and deuteriobenzene at elevated temperatures , 1986 .

[18]  D. R. Douslin,et al.  Vapor pressure relations of 36 sulfur compounds present in petroleum , 1966 .

[19]  R. T. Jacobsen,et al.  A thermodynamic property formulation for ethylene from the freezing line to 450 K at pressures to 260 MPa , 1986 .

[20]  R. D. Goodwin,et al.  Benzene Thermophysical Properties from 279 to 900 K at Pressures to 1000 Bar , 1988 .

[21]  D. Ambrose,et al.  Thermodynamic properties of organic oxygen compounds XXXVII. Vapour pressures of methanol, ethanol, pentan-1-ol, and octan-1-ol from the normal boiling temperature to the critical temperature , 1975 .

[22]  D. Ambrose,et al.  Thermodynamic properties of organic oxygen compounds XXV. Vapour pressures and normal boiling temperatures of aliphatic alcohols , 1970 .

[23]  A. Fredenslund,et al.  Extension of the UNIFAC group-contribution method for the prediction of pure-component vapor pressures , 1983 .

[24]  J. McKetta,et al.  Volumetric behavior, vapor pressures, and critical properties of cyclopropane , 1970 .

[25]  D. Ambrose,et al.  Vapour pressures, critical temperatures, and critical pressures of benzyl alcohol, octan-2-ol, and 2-ethylhexan-1-ol , 1990 .

[26]  M. L. Mcglashan,et al.  The vapour pressure from 451 K to the critical temperature, and the critical temperature and critical pressure, of cyclohexane , 1978 .

[27]  T. Daubert,et al.  Vapor pressure determination of eight oxygenated compounds , 1988 .

[28]  J. Zollweg,et al.  Volumetric and speed-of-sound measurements for liquid tetrachloromethane under pressure , 1987 .

[29]  R. Francesconi,et al.  Excess thermodynamic properties for the binary system 1,3-dioxolane-acetonitrile at t = 40.degree.C , 1988 .

[30]  D. R. Douslin,et al.  Vapor-pressure relations for 15 hydrocarbons , 1974 .

[31]  D. Ambrose,et al.  Thermodynamic properties of organic oxygen compounds LI. The vapour pressures of some esters and fatty acids , 1981 .

[32]  D. Tassios,et al.  Prediction of vapor pressures and saturated volumes with a simple cubic equation of state: Part I. A reliable data base , 1986 .

[33]  L. Malaspina,et al.  Microcalorimetric determination of the enthalpy of sublimation of benzoic acid and anthracene , 1973 .

[34]  M. Fenske,et al.  Measurement and Correlation of Vapor Pressure Data for High Boiling Hydrocarbons , 1955 .

[35]  H. Kratzke,et al.  Thermodynamic properties of acetonitrile 2. (p, ϱ, T) of saturated and compressed liquid acetonitrile , 1985 .