Properties Estimation with the Joback method

Estimation of pure component physical properties using the Joback Group Contribution method.

Temperature (optional)

Non-ring groups:

-CH3

-CH2-

>CH-

>C<

=CH2

=CH-

=C<

=C=

≡CH

≡C-

Ring groups:

-CH2- ring

>CH- ring

>C< ring

=CH- ring

=C< ring

Halogen groups:

-F

-Cl

-Br

-I

Oxygen groups:

-OH alcohol

-OH phenol

-O- nonring

-O- ring

>C=O nonring

>C=O ring

O=CH- aldehyde

-COOH acid

-COO- ester

=O other than above

Nitrogen groups:

-NH2

>NH non-ring

>NH ring

>N-nonring

-N= nonring

-N= ring

=NH

-CN

-NO2

Sulphur groups:

-SH

-S- nonring

-S- ring

Physical properties:

Molecular weight

g/mol

Normal boiling point temperature

Critical temperature

Critical pressure

bar

Critical volume

cm3/mol

Critical compressibility

Acentric factor

Freezing point temperature

Heat of formation

KJ/mol

Gibbs energy of formation

KJ/mol

Heat of vaporization at normal boiling point

KJ/mol

Heat of fusion

KJ/mol

Heat capacity

J/(mol K)

Heat of vaporization at the specified temperature

KJ/mol

Viscosity at the specified temperature

Pa s

Density at the specified temperature

g/cm3

Vapor pressure at the specified temperature

bar

Notes

This calculator implements the Joback Group Contribution method.

The Joback method is a group-contribution method. Joback assumes that there are no interactions between the groups, and therefore only uses additive contributions and no contributions for interactions between groups.

Help

If no temperature is inputed, some calculations cannot be computed.

References

K.G. Joback, A Unified Approach to Physical Property Estimation Using Multivariate Statistical Techniques, Master thesis, Massachusetts Institute of Technology, Cambridge, 1984.

K.G. Joback, R.C. Reid, Estimation of pure-component properties from group-contributions, Chem. Eng. Commun., 1987, 57 (1–6), 233-243.

R.C. Reid, J.M. Prausnitz, B.E. Poling, The Properties of Gases & Liquids(4th edition), McGraw-Hill, 1987.