SubjectsSubjects(version: 947)
Course, academic year 2023/2024
Property estimation methods for chemicals and mixtures - AM403007
Title: Property estimation methods for chemicals and mixtures
Guaranteed by: Department of Physical Chemistry (403)
Faculty: Faculty of Chemical Engineering
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 [HT]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: English
Teaching methods: full-time
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 : M403007
Interchangeability : M402007, M403007, N403010
Is incompatible with: M403007
Is interchangeable with: M403007
Annotation -
Last update: Kubová Petra Ing. (12.04.2018)
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. (12.04.2018)

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. (12.04.2018)

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. (12.04.2018)

Syllabus -
Last update: Kubová Petra Ing. (12.04.2018)

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: Řehák Karel doc. Ing. CSc. (15.10.2019)

Chemical thermodynamics

Course completion requirements -
Last update: Kubová Petra Ing. (12.04.2018)

Elaboration of an individual project.

Exam computational test.

Teaching methods
Activity Credits Hours
Účast na přednáškách 1 28
Příprava na přednášky, semináře, laboratoře, exkurzi nebo praxi 0.2 6
Práce na individuálním projektu 1.4 38
Příprava na zkoušku a její absolvování 1.4 40
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