SubjectsSubjects(version: 887)
Course, academic year 2020/2021
Property estimation methods for chemicals and mixtures - M403007
Title: Odhadové metody pro fyzikálně-chemické vlastnosti látek a směsí
Guaranteed by: Department of Physical Chemistry (403)
Actual: from 2019
Semester: summer
Points: summer s.:4
E-Credits: summer s.:4
Examination process: summer s.:
Hours per week, examination: summer s.:2/0 C+Ex [hours/week]
Capacity: unlimited / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
For type: Master's (post-Bachelor)
Note: course can be enrolled in outside the study plan
enabled for web enrollment
Guarantor: Fulem Michal prof. Ing. Ph.D.
Incompatibility : AM403007
Interchangeability : AM403007
Is incompatible with: AM403007
Is interchangeable with: AM403007
This subject contains the following additional online materials
Annotation -
Last update: Kubová Petra Ing. (10.01.2018)
An overview of the estimation methods for the prediction of physico-chemical properties is given. The lectures include examples of applications of prediction methods in the chemical engineering practice, utilization of commercial quantum chemistry program packages for solving the problems of practical interest, and an overview of the software packages for automated estimation of physico-chemical properties.
Aim of the course -
Last update: Kubová Petra Ing. (10.01.2018)

Students will be able to:

Students will get an overview of estimation methods and program tools for the prediction of physico-chemical properties

Apply estimation methods and computational chemistry for the prediction of physico-chemical data for chemical engineering and environmental applications

Literature -
Last update: Kubová Petra Ing. (10.01.2018)

R: Poling, B. E.; Prausnitz, J. M.; O'Connell, J. P. Properties of Gases and Liquids, McGraw-Hill: 2001, 0070116822.

A: Mackay, D.; Boethling R.S. Handbook of Property Estimation Methods for Chemicals: Environmental and Health Sciences, Lewis Publishers: Boca Raton, 2000, 1566704561.

A: Baum, E. J. Chemical property estimation: theory and practice, Lewis Publishers: Boca Raton, 1998, 0873719387

Learning resources -
Last update: Kubová Petra Ing. (10.01.2018)

Syllabus -
Last update: Kubová Petra Ing. (10.01.2018)

1. Classification of estimation methods. Overview of databases and program packackes for prediction of physico-chemical properties. Calculation of uncertainty of estimated value.

2. Examples of use of estimation methods: prediction of the fate of pollutants in the environment.

3. SMILES notation, group-contribution estimation methods.

4. Molecular parameters: dipole moment, molar refraction, gyration radius, melting temperature, boiling temperature.

5. Critical properties, influence of molecular size and shape on critical properties.

6. Density of saturated and of compressed liquid.

7. PVT behaviour of gases: virial, cubic and more complex equations of state.

8. Properties of saturated liquid and vapour: vapour pressure, enthalpy of vaporization, heat capacity.

9. Thermochemical properties of ideal gas.

10. Viscosity of gases and liquids.

11. Heat conductivity of gases and liquids. Diffusion coefficients in binary systems, surface tension.

12. Estimation of activity coefficients of non-electrolyte mixtures (UNIFAC).

13. Distribution of chemicals in environment: octanol - water partition coefficient, aqueous solubility, Henry's law constant.

14. Need for physical chemical properties in modeling of petrochemical processes.

Registration requirements -
Last update: Kubová Petra Ing. (10.01.2018)

Physical chemistry II

Course completion requirements -
Last update: Řehák Karel doc. Ing. CSc. (02.03.2018)

Elaboration of an individual project.

Exam computational test.

Teaching methods
Activity Credits Hours
Obhajoba individuálního projektu 0 1
Účast na přednáškách 1 28
Práce na individuálním projektu 1,7 48
Příprava na zkoušku a její absolvování 1,3 35
4 / 4 112 / 112