SubjectsSubjects(version: 912)
Course, academic year 2021/2022
Estimation of Physico-chemical Properties from Molecular Structures - D403003
Title: Odhad fyzikálně chemických vlastností ze struktury molekuly
Guaranteed by: Department of Physical Chemistry (403)
Faculty: Faculty of Chemical Engineering
Actual: from 2016
Semester: winter
Points: winter s.:7
E-Credits: winter s.:7
Examination process: winter s.:
Hours per week, examination: winter s.:0/0, other [HT]
Capacity: unknown / unknown (unknown)
Min. number of students: unlimited
Language: Czech
Teaching methods: full-time
For type:  
Note: course is intended for doctoral students only
can be fulfilled in the future
Guarantor: Fulem Michal prof. Ing. Ph.D.
Růžička Květoslav prof. Ing. CSc.
Is interchangeable with: AP403003, P403003
Annotation -
Last update: Fulem Michal prof. Ing. Ph.D. (16.07.2013)
An overview of the estimation methods for physico-chemical properties, including the methods based on the theorem of the corresponding states, group contribution methods, and the methods rooted in the quantum chemistry, 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: Fulem Michal prof. Ing. Ph.D. (16.07.2013)

Students will be able to:

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

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

Literature -
Last update: Fulem Michal prof. Ing. Ph.D. (09.08.2013)

R: Růžička, V.; Šobr, J.; Novák, J. P.; Bureš, M.; Cibulka, I.; Růžička, K.; Matouš, J. Odhadové metody pro fyzikálně-chemické vlastnosti tekutin. Aplikace v technologii a chemii životního prostředí, VŠCHT Praha, 1996, 8070802561.

A: 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: Fulem Michal prof. Ing. Ph.D. (16.07.2013)

Syllabus -
Last update: Fulem Michal prof. Ing. Ph.D. (16.07.2013)

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: Fulem Michal prof. Ing. Ph.D. (16.07.2013)

Physical Chemistry II

Teaching methods
Activity Credits Hours
Konzultace s vyučujícími 1,1 30
Obhajoba individuálního projektu 0,1 2
Účast na přednáškách 1 28
Příprava na přednášky, semináře, laboratoře, exkurzi nebo praxi 0,7 20
Práce na individuálním projektu 2 56
Příprava na zkoušku a její absolvování 2,1 60
7 / 7 196 / 196
Coursework assessment
Form Significance
Defense of an individual project 33
Examination test 67