OCTOPUS Manual

OCTOPUS
A tool for estimating physical and chemical properties of

organic molecular compounds
v. 1.0
September, 2016
Users guide
Contact:
thegibbsproject@gmail.com
Abstract
This file contains detailed information about OCTOPUS: an Excel add-in

developed to help students, researchers and engineers in the estimation of
physical and chemical properties of pure organic molecular compounds. The
following sections contain detailed information about the installation and use of
this tool.
About the authors
Nathan S. Evangelista obtained his B.Sc. and M.Sc. in Chemical Engineering

from the Federal University of Cear in 2013 and 2015, respectively. He is
currently a Ph.D. student at the same university and member of the Applied
Thermo-fluid-dynamics Research Group (GPTA).
Frederico R. do Carmo obtained his B.Sc., M.Sc. and Ph.D. in Chemical
Engineering from the Federal University of Cear in 2009, 2012 and 2014,
respectively. He is currently a professor of Thermodynamics at Federal Rural
University of the Semi-Arid and associate researcher at the GPTA.
Note
Please, if you identify bugs or incorrect calculations contact us at

thegibbsproject@gmail.com.
Table of Contents
1. Introduction ................................................................................................ 6
2. Installation .................................................................................................. 6
3. Getting started ........................................................................................... 7
3.1 Using the Interface ...................................................................................................... 7
3.1.1 Connecting to the Databank file ............................................................................................ 9
3.1.2 Adding a compound ................................................................................................................ 9
3.1.2.1 Adding an image file of a compound .................................................................................................... 10
3.1.3 Deleting a compound ............................................................................................................ 11
3.1.4 Editing a compound .............................................................................................................. 11
3.1.5 Fragmentizing a compound into functional groups ................................................................ 12
3.1.6 Creating an estimation list ..................................................................................................... 15
3.2 Applying a function ................................................................................................... 17
4. Models and Properties ............................................................................ 18
4.1 Density (liquids) ......................................................................................................... 19
4.1.1 Group contribution................................................................................................................. 19
4.1.2 Correlation/Corresponding States Principle .......................................................................... 19
4.2 Viscosity (liquids) ...................................................................................................... 20
4.2.2 Correlation/Corresponding States Principles ........................................................................ 21
4.3 Viscosity (gases) ....................................................................................................... 21
4.4 Thermal conductivity (liquids) ................................................................................. 22
4.5 Thermal conductivity (gases) ................................................................................... 22
4.6 Heat capacity (ideal gases) ...................................................................................... 23
4.7 Heat capacity (liquids) .............................................................................................. 24
4.8 Normal melting temperature .................................................................................... 24
4.9 Normal boiling temperature ..................................................................................... 25
4.10 Critical temperature................................................................................................... 25
4.10.1 Group contribution ............................................................................................................ 25
4.10.2 Correlations ...................................................................................................................... 26
4.11 Critical pressure ........................................................................................................ 26
4.11.2 Correlations ...................................................................................................................... 27
4.12 Critical volume ........................................................................................................... 27
4.12.2 Correlations ...................................................................................................................... 28
4.13 Acentric factor ........................................................................................................... 28
4.13.2 Correlation/Corresponding States Principle ...................................................................... 28
4.14 Surface tension .......................................................................................................... 29
4.14.2 Correlation/Corresponding States Principles .................................................................... 29
4.15 Standard enthalpy of formation (at 298 K) .............................................................. 30
4.16 Standard Gibbs energy of formation (at 298 K) ..................................................... 30
4.17 Enthalpy of fusion ..................................................................................................... 30
4.18 Enthalpy of vaporization ........................................................................................... 31
4.19 Entropy of vaporization (at Tb) ................................................................................ 32
4.20 Vapor pressure .......................................................................................................... 33
4.21 Van der Waals volume .............................................................................................. 34
5. Acknowledgements ................................................................................. 35
6. References ............................................................................................... 35
6
1. Introduction
OCTOPUS is a library of Excel functions developed to provide estimations
of physical and chemical properties of pure organic molecular compounds.
Values of these properties are often required for the solving of problems often
encountered by chemistry/chemical engineering students, researchers and
professionals.
A total of 215 functions (related to 154 estimation methods) was
implemented in Visual Basic for Applications (VBA) and can be directly accessed
in the spreadsheet environment. The properties covered in this version of the tool
include density (liquids), viscosity (liquids/gases), thermal conductivity
(liquids/gases), heat capacity (liquids/ideal gases), normal melting temperature,
normal boiling temperature, critical properties, acentric factor, surface tension
(liquids), standard enthalpy of formation, standard Gibbs energy of formation,
enthalpy of fusion, enthalpy of vaporization, entropy of vaporization, vapor
pressure and van der Waals volume. In general, the implemented methods are
based either on the Corresponding States Principle (CSP) and/or the group
contribution concept (GC) or are correlations that may be of general or of organic-
class specific application.
Our focus was to exclusively implement the models. Hence, this manual
does not contain detailed comments about them (e.g., organic-class applicability,
expected uncertainties, etc.). This information can be found in the original papers
or in reviews of thermodynamic models. Therefore, an appropriate use of this tool
requires a previous knowledge of the methods.
OCTOPUS has open source code and is distributed under the GNU Public
License v. 31.
2. Installation
This tool can be installed in any computer containing the Microsoft Office
software package (2010 or a more recent version). The distribution package
contains the following content:
the OCTOPUS installation file (.xlam extension);

A folder name Files which contains:
o a folder name Structures2;
o this manual3;
o an access file named Databank2.
o a README file;
o a file containing the GNU Public License v. 3.
1 http://www.gnu.org/licenses/.
2 It stores an image file named NOT_AVAILABLE which must not be moved or deleted.
3 These files must not be moved or deleted.
7
The installation procedure is simple and can be synthetized as follows:

1) unzip the OCTOPUS v. 1.0 file to a directory of your choice;
2) unzip the Files folder to the same directory of the active Excel
workbook (that is, the Excel file that will be used for the calculations);
3) start Excel;
4) click on the FILE tab and then on the Options button;
5) click on Add-Ins and select Excel Add-ins on the Manage pull
down menu. Then, click on Go;
6) click on browse and search the directory chosen in step 1. Browse
the OCTOPUS.xlam file and then click on OK;
7) close Excel.
From now on, the functions of OCTOPUS will be available every time you
open Excel. Additionally, a new tab (ADD-INS) will be available in the
workbook menu bar. It contains a button (Figure 1) which you can press to load
the OCTOPUS initial window.
Figure 1 - The "OCTOPUS" interface button.
3. Getting started
Before learning about the estimation procedure, we strongly suggest that
you become familiar with the developed interface and its main features.
3.1 Using the Interface
The following window will be displayed when you press the OCTOPUS
button (Figure 1):
8
Figure 2 - The starting window.
This interface contains two buttons: Open database and Supporting

Material. The later can be used to open this guide.
Warning! An error will occur either if the folder Files is not in the same directory of the active
workbook or if this manual file has been moved from its original directory. Please check the
installation steps.
The former will take you to the following window:

9
Figure 3 - The Database interface.
This window allows you to create a data bank which can store up to 32767
compounds whose properties you wish to estimate. In the next sections, you will
learn how to use its main functionalities, starting off with setting the connection
between the OCTOPUS interface and the Access Databank file.
3.1.1 Connecting to the Databank file
The Databank file is distributed within the Files folder (check Section 2).
In the present section, you will learn how to connect the OCTOPUS interface to
the referred file. This connection allows you to transfer information between them.
Whenever you open the Excel workbook file and try to load the interface
shown in Figure 3 for the first time, you will notice that the Registered
compounds list is empty. If you click on the Import button, this list will be
automatically updated with the information stored in the Databank file.
Obviously, if this is the very first time you use this tool, the Databank file will be
empty and you wont need to import its data. In fact, as it will be shown further,
you will constantly need to update this file with the information you register in the
developed interface. This can be done by pressing the Export button.
In the following sections, you will learn how to create and edit your own
database. We suggest that you read the instructions carefully and try to
reproduce the examples shown.
3.1.2 Adding a compound
To add a new compound, click on the button New compound presented in

Figure 3. The following window will be automatically displayed.
10
Figure 4 - Registering a compound.
The above fields correspond to some of the new compounds most relevant
information. In fact, the blue highlighted fields are required as input parameters
for the application of several functions from the OCTOPUS library. Therefore,
although a complete specification is not mandatory, we suggest that you include
as many information as possible when registering a compound. Occasionally, the
values of one or more properties may not be available for a substance. In these
cases, keep the referred field empty as shown above.
The acronyms of each property will be clearly understood when you click on
the .? button. The fields highlighted in green are locked, that is, you cannot
modify them. The ID field will be automatically specified when you click on the
New Compound button. The Yes and No check buttons will be determined
by the content of the Structures folder (check Section 2).
3.1.2.1 Adding an image file of a compound
We highly recommend that you create an image file for each compound you
register in the database. This will be very helpful in the group fragmentation
procedures (Section 3.1.5). The image files must be inserted into the Structures
folder and have the .JPEG extension. Additionally, each of them must be named
with the compounds identification number, denoted by the ID field (Figure 4).
11
In the case of Propan-2-one, an image file named 1 was inserted in the

referred folder:
Figure 5 Content of the Structures folder.
After this, the values of the highlighted buttons were automatically updated,
as presented in Figure 6:
Figure 6 Updated check button after inserting the image file.
Once you have finished registering a compound, save it in the database by

pressing the Save Information button. Then, return to the previous interface and
continue to register other compounds until your database is completed.
Warning! After you complete the registration procedure, click on the Export button to
update the Databank file with the information you have just inserted. If you close the Excel
workbook file without pressing this button, your data bank will be lost.
3.1.3 Deleting a compound
Before deleting a compound, you have to select it in the Registered

compounds list. By clicking on Delete compound (Figure 4), you will
permanently remove it and all of its registered data. As a result, the ID field of
the removed compound will also be lost. The only way to recover it is by manually
registering a new compound in the Databank file.
3.1.4 Editing a compound
You can select a compound in the Registered compounds list and click on
the Edit/Check Info. button to modify its information. The following window will
be displayed:
12
Figure 7 - Editing a compound.
Before you can edit the selected compound (note that the fields in the
previous figure are grayed out), you must click on Edit information. The Clear
information button will erase all the registered information of the selected
compound. Once you have finished, do not forget to save the changes by clicking
on Save Information. To edit other compounds, you can use the highlighted
scrollbar to navigate through your data bank. Once you have completely finished
editing your database, return to the previous window and press on the Export
button to update the Access Databank file.
3.1.5 Fragmentizing a compound into functional groups*
Before applying any function that corresponds to a group contribution

method, you must divide the compounds structures into the functional groups of
each method. When you press the Edit groups button (Figure 4), the following
screen will be displayed:
* If you are not interested in applying a group contribution method, you can skip to the next section.
13
Figure 8 - Available GC methods.
You can filter the models that will be shown in the Organic molecular
compounds list by checking the properties you are interested in. The meaning of
the properties acronyms can be seen in the Nomenclature list. To start entering
the functional groups specifications, you must choose a method in the list and
press the Selected method button. For the Constantinou-Gani method1,2, the
following window will be displayed.
14
Figure 9 - Specifying the functional groups of Propan-2-one - Part 1.
Notice that the availability of a compounds structural formula depends on

the content of the Files folder (check Section 3.1.2.1). You must insert the
number of appearances of each group into the Compound list. To do so, select
a group in the Method list. Then, specify its quantity and click on the Insert
button. If you have incorrectly specified a group quantity, select it again in the
Method list, correct the quantity and click on the Insert button. If you have
inserted a wrong functional group, select it in the Compound list and press the
Remove button. If you want to clear the whole groups specification, click on the
Clear all button.
Figure 10 shows the fragmentation of Propan-2-one by the functional
groups of the selected method:
15
Figure 10 - Specifying the functional groups of Propan-2-one - Part 2.
Notice that there are no second-order groups in this case. Finally, you must
save the fragmentation by clicking on the Save groups button. After that, select
another method and re-fragmentize the structure of the selected compound using
the other methods functional groups. Then, choose another compound and
repeat this whole process. To conclude, return to the Database interface (Figure
4) and click on the Export button to transfer the fragmentations to the Access
file.
3.1.6 Creating an estimation list
Once you have created your database and have specified all the relevant
compounds information, you can return to the window presented in Figure 4 and
create an estimation list. Doing this will be very helpful in applying the
implemented functions.
To create an estimation list, you must select compounds in the Registered
compounds list and press the Add to list button. The Estimation list box will
be filled with the selected compounds, as presented in Figure 11.
16
Figure 11 - Creating an estimation list.
If you have inserted a wrong compound in the list, selected it in the

Estimation list box and press the Remove from list button. If you want to
completely clear the created list, click on Remove all. When you finish, click on
the Confirm and leave button to close the interface and return to the
spreadsheet environment. The properties that will be used as input parameter for
one or more of the implemented functions will be automatically transferred to the
spreadsheet cells, as presented in Figure 12.
Figure 12 - Estimation list in the spreadsheet environment.
The units of the printed properties are in accordance to the International

System (IS). The empty cells correspond to the properties whose values have not
been specified in the registration procedure.
Warning! Although when registering a compound you have entered its properties values
according to the units shown in Figure 4 (e.g., pressure in [bar], molar volumes in [cm3/mol],
etc.), the implemented functions require the input variables to be in the IS units. Thus, it is
really important that you create an estimation list, since the values of the properties printed by
the OCTOPUS interface are the appropriate ones for a function application.
17
3.2 Applying a function
The estimation procedure is very simple. First, you must choose a property
and obtain its acronym from Table 1 (Section 4.1). Then, you must select the
appropriate model (that will be used to estimate this property) and obtain its
acronym. The acronyms of all the group contribution methods are shown in the
Identification column from the list of methods presented in Figure 8. For the
methods based in the Corresponding States Principle or in correlations, you can
check the next section or become familiar to the rule we adopted to generate the
acronyms1. Then, the appropriate formula must be applied in a spreadsheet cell.
The syntax for a formula application depends on the acronyms for the property
and the method. The general formula is:
Figure 13 - General syntax for a function application.
For example, if one wishes to obtain the value of a compounds critical

temperature (property acronym = Tc) outputted by the method of Constantinou
and Gani (1994) (model acronym = CG), the following formula shall be applied:
Figure 14 - General syntax for the application of the "Tc_CG" function.
In order to return the value of a property, each function requires the

specification of input variables. These variables are denoted by the
(parameters) term in Figures 13 and 14. If the input parameters are wrong or
missing, the applied function will return a wrong value or, occasionally, an
instruction. As presented in Figure 15, you can inspect the required parameters
for each function by simultaneously pressing CTRL + SHIFT + A after the first
parenthesis:
Figure 15 - Inspecting the input variables of a function.
For the Tc_CG function, the only input parameter is the identification
number of the compound (variable ID_Comp). If we apply this function to
estimate the critical temperature of Propan-2-one (ID_Comp = 1; check Figure
12), we obtain the following result:
1 If the model was proposed by only one author, the acronym is equal to the name of that author (e.g.,
Riedel, Vetere, Somayajulu); if the model had 2 or 3 authors, the acronym equals the initial letter of
each author name (e.g., AW denotes the method proposed Ambrose and Walton (1989); MRR denotes
the method proposed by Moller, Rarey and Ramjugernath (2008)); if the method was proposed by more four
or more authors, the acronym equals the name of the first author from the published paper (e.g., Ponce
denotes the method proposed by Ponce et al. (2013)).
18
Figure 16 - Estimating the critical temperature of Propan-2-one.
4. Models and Properties

The updated status of the OCTOPUS library is summarized in Table 1.
Table 1 - Summary of the OCTOPUS library functions

Available functions
Property Acronym
Correlation/CSP GC
Density (liquids) DensL 15 7
Viscosity (liquids) ViscL 2 10
Viscosity (gases) ViscG 3 1
Thermal conductivity (liquids) LambdaL 6 2
Thermal conductivity (gases) LambdaG 6 1
Heat capacity (ideal gases) CpIG 0 3
Heat capacity (liquids) CpL 3 10
Normal melting temperature Tm 0 4
Normal boiling temperature Tb 0 9
Critical temperature Tc 1 18
Critical pressure Pc 1 13
Critical volume Vc 3 13
Acentric fator Omega 5 4
Surface tension SigmaL 4 3
Standard enthalpy of formation (at 298 K) DeltaHf 0 3
Standard Gibbs energy of formation (at 298 K) DeltaGf 0 4
Enthalpy of fusion DeltaHm 0 2
Enthalpy of vaporization DeltaHv 15 11
Entropy of vaporization (at Tb) DeltaSv 10 3
Vapor pressure Pvap 10 8
Van der Waals volume Vvdw 0 2
Total 84 131
The column Acronym denotes the acronyms adopted for each property
covered by this tool (check the previous section). Probably, you will consult this
table very often until you become familiar with the adopted nomenclature.
Although we have focused on implementing most of the very widely used
methods, we have included several recently published models in the OCTOPUS
library.
The following sections contain more information about the implemented
library. You can skip to the method you are interested in applying.
19
4.1 Density (liquids)
4.1.1 Group contribution
Table 2 summarizes the implemented GC methods capable of estimating

the referred property.
Table 2 - Available GC methods for estimating liquids density

Method
Function syntax Inputs Referencesa
Authors Acronym
Elbro/Ihmels/Gmehling GCVOL60 DensL_GCVOL60 ID_Comp, T, MM 3,4
Ihmels/Gmehling GCVOLOL60 DensL_GCVOLOL60 ID_Comp, T, MM 4
GCVOL60Pratas DensL_GCVOL60Pratasb ID_Comp, T, MM

Pratas et al. 35
GCVOLOL60Pratas DensL_GCVOLOL60Pratasc ID_Comp, T, MM
Constantinou/Gani CG DensL298_CGd ID_Comp, MM 2,6
Schroeder Schroeder DensLTb_Schroeder e

ID_Comp, MM 6
Le Bas Le Bas DensLTb_LeBase ID_Comp, MM 6
Nomenclature: ID_Comp = Compound's identification number (in the database); T = Temperature; MM = Molar mass; Tb =
Normal boiling temperature.
a
These not necessarily correspond to the original authors' papers. Occasionally, these have not been found.
b
It considers the group parameters of the GCVOL60 method in combination to the refit proposed by Pratas et al (2011).
c
It considers the group parameters of the GCVOLOL60 method in combination to the refit proposed by Pratas et al (2011).
d
Estimates this property at T = 298 K.
e
Estimates this property at T = Tb.
4.1.2 Correlation/Corresponding States Principle
Table 3 summarizes the implemented Correlations/CSP methods capable

of estimating the referred property.
Table 3 - Available Correlations/CSP methods for estimating liquids density

Method
Authors Acronym
Rackett Rackett DensL_Rackett T, MM, Tc, Vc, Zc 7
YG1 DensL_YG1 T, MM, Tc, Vc, Omega 6,8

Yamada/Gunn
YG2 DensL_YG2 T, MM, Tc, Omega, Tref, DensLTref 6,8
Bhirud Bhirud DensL_Bhirud T, MM, Tc, Pc, Omega 9
Spencer/Danner SD DensL_SD T, MM, Tc, Pc, Zra 10
Rackett/Soave RS DensL_RS T, MM, Tc, Pc, Omega 7,11
Yen/Woods YW DensL_YW T, MM, Tc, Vc, Zc 12
Chueh/Prausnitz CP DensL_CP T, MM, Tc, Vc, Omega 1315
Reid/Prausnitz/Sherwood RPS DensL_RPS T, MM, Tc, Vc, Omega 15
Campbell/Thodos CT DensL_CT ID_CompClassb, T, MM, Tb, Tc, Pc, Mi 16
VA1 DensL_VA1 T, MM, Tb, Tc, Vc 17

Valderrama/Abu-Sharkh
VA2 DensL_VA2 T, MM, Tb, Tc, Pc, Vc 17
Hankinson/Thomson/Brobst COSTALD DensL_COSTALD T, MM, Tc, Vc, Omega 18,19

20
Method
Authors Acronym
Mchaweh et al. simplifiedMchaweh DensL_simplifiedMchawehc T, MM, Tc, Vc, Omega 20,21
Tyn/Calus TC DensLTb_TCd MM, Vc 6
Nomenclature: ID_CompClass = Compound's class identification number; T = Temperature; MM = Molar mass; Tb = Normal boiling temperature;
Tc = Critical temperature; Pc = Critical pressure; Vc = Critical volume; Zc = Critical compressibility factor; Zra = Adjustable parameter proposer by
the authors; Omega = Acentric factor; Mi = Modulus of the dipole moment vector; Tref = Reference temperature; DensLTref = Liquid density at
Tref.
a
These not necessarily correspond to the original authors' papers. In some cases, these have not been found.
b
1) Nonpolar; 2) Polar; 3) Polar containing a hydroxyl group.
c
This corresponds to the SNM0 model tested by Mulero, Cachadia and Parra (2006).
d
4.2 Viscosity (liquids)

Table 4 - Available GC methods for estimating liquids viscosity

Method Function
Inputs Referencesa
Authors Acronym syntax
Joback/Reid JR ViscL_JR ID_Comp, T, MM 6,22
Orrick/Erbar OE ViscL_OE ID_Comp, T, MM, DensL293 6
Thomas Thomas ViscL_Thomas ID_Comp, T, Tc DensL 15,23
Morris Morris ViscL_Morris b

ID_CompClass , ID_Comp, T, Tc 15
Hsu/Sheu/Tu HST ViscL_HST ID_Comp, T, Pc 24
Yinghua-Peisheng-Ping YPP ViscL_YPP ID_CompClassc, ID_Comp, T, MM, Tb 25
Ceriani-Gonalves-Coutinho CGC ViscL_CGC d e

ID_CompClass , ID_EsterClass , ID_Comp, T, MM 26
Souders Souders ViscL_Souders ID_Comp, MM, DensL 27
Nannoolal et al. Nannoolal ViscL_Nannoolal ID_Comp, T, Tb 28
Marrero-Pardillo MP ViscL293_MPf ID_Comp, MM 29
Nomenclature: ID_CompClass = Compound's class identification number; ID_EsterClass = Ester class identification number; ID_Comp
= Compound's identification number (in the database); T = Temperature; MM = Molar mass; Tb = Normal boiling temperature; Tc = Critical
temperature; Pc = Critical pressure; DensL293: Liquid density at T = 293 K; DensL = Liquid density at the temperature of interest.
a
b
1) Hydrocarbon; 2) Halogenated hydrocarbon; 3) Benzene derivative; 4) Halogenated benzene derivative; 5) Alcohol; 6) Organic acid; 7)
Ether/Ketone/Aldehyde/Acetate; 8) Phenol; 9) Miscellaneous.
c
1) Phenol; 2) Acid; 3) Others.
d
1) Fatty acid; 2) Alcohol; 3) Ester; 4) Acylglycerol.
e
0) Not an ester; 1) Methyl esters; 2) Ethyl esters; 3) Propyl esters; 4) Butyl esters.
f
21
4.2.2 Correlation/Corresponding States Principles

Table 5 - Available Correlations/CSP methods for estimating liquids viscosity

Method Function
Inputs Referencesa
Przezdziecki/Sridhar PS ViscL_PS T, MM, Tm, Tc, Pc, Vc, Omega, Tref, DensLTref 30
Letsou/Stiel LS ViscL_LS T, MM, Tc, Pc, Omega 31
Nomenclature: T = Temperature; MM = Molar mass; Tm = Normal melting temperature; Tc = Critical temperature; Pc = Critical
pressure; Vc = Critical volume; Omega = Acentric factor; Tref = Reference temperature; DensLTref = Liquid density at Tref.
a
4.3 Viscosity (gases)
Table 6 summarizes the only implemented GC method capable of

estimating the referred property.
Table 6 - Available GC method for estimating gases viscosity

Method
Authors Acronym
Reichenberg Reichenberg ViscG_Reichenberg ID_Comp, T, MM, Tc, Pc, Mi 32,33
Nomenclature: ID_Comp = Compound's identification number (in the database); T = Temperature; MM = Molar
mass; Tc = Critical temperature; Pc = Critical pressure; Mi = Modulus of the dipole moment vector.
a

Table 7 - Available Correlations/CSP methods for estimating gases viscosity

Method
Authors Acronym
Lucas Lucas ViscG_Lucas ID_CompClassb, T, MM, Tc, Pc, Zc, Mi 15
Golubev Golubev ViscG_Golubev T, MM, Tc, Pc 15
Yoon/Thodos YT ViscG_YT ID_CompClassc, T, MM, Tc, Pc, Zc 34
Nomenclature: ID_CompClass = Compound's class identification number; T = Temperature; MM = Molar mass; Tc =

Critical temperature; Pc = Critical pressure; Zc = Critical compressibility factor; Mi = Modulus of the dipole moment vector.
a
b
1) He; 2) H2; 3) D2; 4) Others
c
1) Nonpolar; 2) Polar hydrogen-bonding; 3) Polar non-hydrogen-bonding
22
4.4 Thermal conductivity (liquids)

Table 8 - Available GC methods for estimating liquids thermal conductivity

Method Function
Inputs Referencesa
Nagvekar/Daubert ND LambdaL_ND ID_Comp, T, Tc 35
Sastri/Rao SR LambdaL_SR ID_Comp, T, Tb, Tc 36
Nomenclature: ID_Comp = Compound's identification number (in the database); T = Temperature;

Tb = Normal boiling temperature; Tc = Critical temperature.
a

Table 9 - Available Correlations/CSP methods for estimating liquids thermal conductivity

Method
Authors Acronym
Latini et al. Latini LambdaL_Latini ID_CompClassb, T, MM, Tb, Tc 6
Riedel/Sato RS LambdaL_RS T, MM, Tb, Tc 33
Riedel/Missenard RM LambdaL_RM T, Tc, LambdaL273 33
Lakshmir/Prasad LP LambdaL_LP T, MM 37
Sato Sato LambdaLTb_Satob MM 33
Missenard Missenard LambdaL273_Missenardc MM, Tb, Nat, DensL273, CpL273 33
Nomenclature: ID_CompClass = Compound's class identification number; T = Temperature; MM = Molar mass;

Tb = Normal boiling temperature; Tc = Critical temperature; Nat = Number of atoms in the molecule; DensL273 =
Liquid density at T= 273 K; CpL273 = Liquid heat capacity at T = 273 K; LambdaL273 = Thermal conductivity at T
= 273 K.
a
b
1) Saturated hydrocarbon; 2) Olefin; 3) Cycloparaffin; 4) Aromatic; 5) Alcohol; 6) Organic acid; 7) Ketone; 8) Ester; 9) Ether; 10)
R20/R21/R22/R23 (Refrigerant); 11) Other refrigerant.
c
d
4.5 Thermal conductivity (gases)
Table 10 summarizes the only implemented GC method capable of

23
Table 10 - Available GC method for estimating gases thermal conductivity

Method
Authors Acronym
Bromley Bromley LambdaG_Bromley ID_Comp, T, MM, Tb, Tc, DensLTb, DeltaSvTb, ViscG, CpIG 15
Nomenclature: ID_Comp = Compound's identification number (in the database); T = Temperature; MM = Molar mass; Tb = Normal boiling
temperature; Tc = Critical temperature; DensLTb = Liquid density at T = Tb; DeltaSvTb = Entropy of vaporization at T = Tb; ViscG = Gas
viscosity at the temperature of interest; CpIG = Ideal gas heat capacity at the temperature of interest.
a

Table 11 - Available Correlations/CSP methods for estimating gases thermal conductivity

Method
Authors Acronym
Chung et al. Chung LambdaG_Chung T, MM, Tc, Omega, ViscG, CpIG 38,39
Ely/Hanley EH LambdaG_EH T, MM, Tc, Vc, Zc, Omega, CpIG 40
Misic/Thodos MT LambdaG_MT b
ID_CompClass , T, MM, Tc, Pc, CpIG 15,41
Eucken LambdaG_Eucken MM, ViscG, CpIG 6

Eucken
modifiedEucken LambdaG_modifiedEucken MM, ViscG, CpIG 6
Stiel/Thodos ST LambdaG_ST MM, ViscG, CpIG 42
Nomenclature: ID_CompClass = Compound's class identification number; T = Temperature; MM = Molar mass; Tc = Critical
temperature; Pc = Critical pressure; Vc = Critical volume; Zc = Critical compressibility factor; Omega = Acentric factor; ViscG =
Gas viscosity at the temperature of interest; CpIG = Ideal gas heat capacity at the temperature of interest.
a
b
1) Methane/Naphthalene/Aromatic hydrocarbon; 2) Other hydrocarbon.
4.6 Heat capacity (ideal gases)

Table 12 - Available GC methods for estimating ideal gases heat capacity.

Method
Authors Acronym
Joback/Reid JR CpIG_JR ID_Comp, T 6,22
Constantinou/Gani CG CpIG_CG ID_Comp, T 1
Harrison/Seaton HS CpIG_HS ID_Comp, T 43
Nomenclature: ID_Comp = Compound's identification number (in the database); T = Temperature.

a
24
4.7 Heat capacity (liquids)

Table 13 - Available GC methods for estimating liquids heat capacity

Method
Authors Acronym
Ruzicka/Domalski RD CpL_RD ID_Comp, T 44,45
Zabransky/Ruzicka ZR CpL_ZR ID_Comp, T 46,47
KolskaH CpL_KolskaH b
ID_Comp, T 48
Kolska et al.
KolskaNH CpL_KolskaNHc ID_Comp, T 48
Luria/Benson LB CpL_LB ID_Comp, T 49,50
Missenard Missenard CpL_Missenard ID_Comp, T 33
Ceriani/Gani/Meirelles CGM CpL_CGM ID_Comp, T 51
Chickos/Hesse/Liebman CHL CpL298_CHLd ID_Comp 52
Shaw Shaw CpL298_Shaw d

ID_Comp 53
Chueh/Swanson CS CpL293_CS e
ID_Comp 54
Nomenclature: ID_Comp = Compound's identification number (in the database); T = Temperature.

a
b
It considers the parameters obtained by the hierarchic estimation technique.
c
It considers the parameters obtained by the non-hierarchic estimation technique.
d
e

Table 14 - Available Correlations/CSP methods for estimating liquids heat capacity

Method
Authors Acronym
Rowlinson/Bondi RB CpL_RB T, Tc, Omega, CpIG 15,55
Poling/Prausnitz/O'Connel PPO CpL_PPO T, Tc, Omega, CpIG 6
Sterling/Brown SB CpL_SB T, Tc, Omega, CpIG 15
Nomenclature: T = Temperature; Tc = Critical temperature; Omega = Acentric factor; CpIG = Ideal gas heat capacity at
the temperature of interest.
a
4.8 Normal melting temperature

25
Table 15 - Available GC methods for estimating normal melting temperatures

Method Function
Inputs Referencesa
Joback/Reid JR Tm_JR ID_Comp 6,22
Constantinou/Gani CG Tm_CG ID_Comp 1,6
Marrero/Gani MG Tm_MG ID_Comp 56
Ponce et al. Ponce Tm_Ponce ID_Comp 57
Nomenclature: ID_Comp = Compound's identification number (in the database).

a
These not necessarily correspond to the original authors' papers. In some cases, these have not been
found.
4.9 Normal boiling temperature

Table 16 - Available GC methods for estimating normal boiling temperatures

Method Function
Inputs Referencesa
Joback/Reid JR Tb_JR ID_Comp 6,22
Constantinou/Gani CG Tb_CG ID_Comp 1,6
Marrero/Gani MG Tb_MG ID_Comp 56
Stein/Brown SB Tb_SB ID_Comp 58
Marrero/Pardillo MP Tb_MP ID_Comp, MM 59
Cordes/Rarey CR Tb_CR ID_Comp 60
Devotta/Pendyalla DP Tb_DP ID_Comp 61
Ericksen et al. Ericksen Tb_Ericksen ID_Comp, MM, Vvdw 62
Nannoolal et al. Nannoolal Tb_Nannoolal ID_Comp 63
Nomenclature: ID_Comp = Compound's identification number (in the database); MM = Molar mass; Vvdw
= van der Waals volume.
a
4.10 Critical temperature

Table 17 - Available GC methods for estimating critical temperatures

Method Function
Inputs Referencesa
Joback/Reid JR Tc_JR ID_Comp, Tb 6,22
Constantinou/Gani CG Tc_CG ID_Comp 1,6
Marrero/Gani MG Tc_MG ID_Comp 56
Marrero/Pardillo MP Tc_MP ID_Comp, Tb 59
Riedel Riedel Tc_Riedel ID_Comp, Tb 64

26
Method Function
Inputs Referencesa
Lydersen Lydersen Tc_Lydersen ID_Comp, Tb 15
Fedors Fedors Tc_Fedors ID_Comp 33,65
Klincewicz/Reid KR Tc_KR ID_Comp, MM, Tb 66
Tu Tu Tc_Tu ID_Comp 67
Wilson/Jasperson WJ Tc_WJ ID_Comp, Tb, Nr 6
Jalowka/Daubert/Bartakovits JDB Tc_JDB ID_Comp, Tb 68,69
Dalmazzone/Salmon/Guella DSG Tc_DSG ID_Comp 70
Ambrose Ambrose Tc_Ambrose ID_Comp, Tb, DeltaPlatt 33
WQ1 Tc_WQ1 ID_Comp

Wen/Qiang 71
WQ2 Tc_WQ2 ID_Comp, Tb
Li/Xia/Xiang LXX Tc_LXX ID_Comp, Tb 72
Nannoolal et al. Nannoolal Tc_Nannoolal ID_Comp, Tb 73
Somayajulu Somayajulu Tc_Somayajulu ID_Comp, Tb 74
Nomenclature: ID_Comp = Compound's identification number (in the database); MM = Molar mass; Tb = Normal boiling
temperature; Nr = Number of rings in the molecule; DeltaPlatt = Topological parameter proposed by the author.
a
4.10.2 Correlations
Table 18 summarizes the only implemented correlation capable of

Table 18 - Available correlation for estimating critical temperatures

Method Function
Inputs Referencesa
Klincewicz/Reid simplifiedKR Tc_simplifiedKR MM, Tb 66
Nomenclature: MM = Molar mass; Tb = Normal boiling temperature.
4.11 Critical pressure

Table 19 - Available GC methods for estimating critical pressures

Method Function
Inputs Referencesa
Joback/Reid JR Pc_JR ID_Comp 6,22
Constantinou/Gani CG Pc_CG ID_Comp 1,6
Marrero/Gani MG Pc_MG ID_Comp 56
Marrero/Pardillo MP Pc_MP ID_Comp, Nat 59
Lydersen Lydersen Pc_Lydersen ID_Comp, MM 15
Klincewicz/Reid KR Pc_KR ID_Comp, MM 66

27
Method Function
Inputs Referencesa
Wilson/Jasperson WJ Pc_WJ ID_Comp, Tc, Nr 6
Jalowka/Daubert/Bartakovits JDB Pc_JDB ID_Comp, Tb, Tc 68,69
Ambrose Ambrose Pc_Ambrose ID_Comp, MM, Tb, DeltaPlatt 33
Wen/Qiang WQ Pc_WQ ID_Comp 71
Li/Xia/Xiang LXX Pc_LXX ID_Comp, MM 72
Nannoolal et al. Nannoolal Pc_Nannoolal ID_Comp, MM 73
Somayajulu Somayajulu Pc_Somayajulu ID_Comp, MM 74
Nomenclature: ID_Comp = Compound's identification number (in the database); MM = Molar mass; Tb = Normal boiling
temperature; Tc = Critical temperature; Nat = Number of atoms in the molecule; Nr = Number of rings in the molecule;
DeltaPlatt = Topological parameter proposed by the author.
a
4.11.2 Correlations
Table 20 summarizes the only implemented correlation capable of

Table 20 - Available correlation for estimating critical pressures

Method Function
Inputs Referencesa
Klincewicz/Reid simplifiedKR Pc_simplifiedKR MM, Nat
Nomenclature: MM = Molar mass; Nat = Number of atoms in the molecule.
4.12 Critical volume

Table 21 - Available GC methods for estimating critical volumes

Method Function
Inputs Referencesa
Joback/Reid JR Vc_JR ID_Comp 6,22
Constantinou/Gani CG Vc_CG ID_Comp 1,6
Marrero/Gani MG Vc_MG ID_Comp 56
Marrero/Pardillo MP Vc_MP ID_Comp 59
Lydersen Lydersen Vc_Lydersen ID_Comp 15
Fedors Fedors Vc_Fedors ID_comp 75
Klincewicz/Reid KR Vc_KR ID_Comp, MM 66
Vetere Vetere Vc_Vetere ID_Comp 15
Ambrose Ambrose Vc_Ambrose ID_Comp 33
Wen/Qiang WQ Vc_WQ ID_Comp 71
Li/Xia/Xiang LXX Vc_LXX ID_Comp, MM 72
Nannoolal et al. Nannoolal Vc_Nannoolal ID_Comp 73

28
Method Function
Inputs Referencesa
Somayajulu Somayajulu Vc_Somayajulu ID_Comp 74
Nomenclature: ID_Comp = Compound's identification number (in the database); MM = Molar mass.
a
4.12.2 Correlations
Table 22 summarizes the implemented correlations capable of estimating

Table 22 - Available correlations for estimating critical volumes

Method Function
Inputs Referencesa
Riedel Riedel Vc_Riedel Tb, Tc, Pc
Campbell/Thodos CT Vc_CT ID_CompClassb, Tb, Tc, Pc, Mi
Klincewicz/Reid simplifiedKR Vc_simplifiedKR MM, Nat
Nomenclature: ID_CompClass = Compound's class identification number; MM = Molar mass; Tb = Normal

boiling temperature; Tc = Critical temperature; Pc = Critical pressure; Mi = Modulus of the dipole moment
vector; Nat = Number of atoms in the molecule.
a
b
1) Nonpolar; 2) Polar; 3) Polar containing a hydroxyl group
4.13 Acentric factor

Table 23 - Available GC methods for estimating acentric factors

Method Function
Inputs Referencesa
Constantinou/Gani CG Omega_CG ID_Comp 2
Han/Peng HP Omega_HP ID_Comp, DeltaPlatt 76
Shouzhi/Yanyuan/Peisheng SYP Omega_SYP ID_Comp, Tb 77
Hoshino/Nagahama/Hirata HNH Omega_HNH ID_Comp 78
Nomenclature: ID_Comp = Compound's identification number (in the database); DeltaPlatt = Topological
parameter suggested by the authors.
a

29
Table 24 - Available Correlations/CSP methods for estimating acentric factors

Method Function
Inputs Referencesa
Ambrose/Walton AW Omega_AW Tb, Tc, Pc 6,79
Lee/Kesler LK Omega_LK Tb, Tc, Pc 80
Edmister Edmister Omega_Edmister Tb, Tc, Pc 15
Rudkin Rudkin Omega_Rudkin Tb, Tc, Pc 81
Chen/Dinivahi/Jeng CDJ Omega_CDJ Tb, Tc, Pc 82
Nomenclature: Tb = Normal boiling temperature; Tc = Critical temperature; Pc = Critical

pressure.
a
These not necessarily correspond to the original authors' papers. In some cases, these have not
been found.
4.14 Surface tension

Table 25 - Available GC methods for estimating surface tension

Method Function
Inputs Referencesa
Macleod-Sugden-Quayle MSQ SigmaL_MSQ ID_Comp, MM, DensL, DensV 15,33,83,84
b
Knotts1 SigmaL_Knotts1 ID_Comp, MM, DensL, DensV
Knotts et al. 85
c
Knotts2 SigmaL_Knotts2 ID_Comp, MM, DensL, DensV
Nomenclature: ID_Comp = Compound's identification number (in the database); MM = Molar mass; DensL = Liquid
density at the temperature of interest; DensV = Vapor density at the temperature of interest.
a
b
It considers the parameters obtained by the use of the training set with an uncertainty <5%
c
It considers the parameters obtained by the use of the training set with an uncertainty <1%

Table 26 - Available Correlations/CSP methods for estimating surface tensions.

Method Function
Inputs Referencesa
Brock/Bird BB SigmaL_BB T, Tb, Tc, Pc 86
Pitzer Pitzer SigmaL_Pitzer T, Tc, Pc, Omega 6,87
Zuo/Stenby ZS SigmaL_ZS T, Tc, Pc, Omega 88
Sastri/Rao SR SigmaL_SR ID_CompClassb, T, Tb, Tc, Pc 89
Nomenclature: ID_CompClass = Compound's class identification number; T = Temperature; Tb = Normal

boiling temperature; Tc = Critical temperature; Pc = Critical pressure; Omega = Acentric factor.
a
b
1) Alcohol; 2) Acid; 3) Other
30
4.15 Standard enthalpy of formation (at 298 K)

Table 27 - Available GC methods for estimating standard enthalpies of formation at 298 K

Method Function
Inputs Referencesa
Joback/Reid JR DeltaHf298_JR ID_Comp 6,22
Constantinou/Gani CG DeltaHf298_CG ID_Comp 1,6
Marrero/Gani MG DeltaHf298_MG ID_Comp 56

a
These not necessarily correspond to the original authors' papers. In some cases, these have not been
found.
4.16 Standard Gibbs energy of formation (at 298 K)

Table 28 - Available GC methods for estimating standard Gibbs energies of formation at 298 K
Method
Authors Acronym
Joback/Reid JR DeltaGf298_JR ID_Comp 6,22
Constantinou/Gani CG DeltaGf298_CG ID_Comp 1,6
Marrero/Gani MG DeltaGf298_MG ID_Comp 56
Mavrovrouniotis Mavrovrouniotis DeltaGf298_Mavrovrouniotis ID_Comp 90

a
4.17 Enthalpy of fusion

Table 29 - Available GC methods for estimating enthalpies of fusion
Method Function
Inputs Referencesa
Joback/Reid JR DeltaHm_JR ID_Comp 6,22
Marrero/Gani MG DeltaHm_MG ID_Comp 56

a
These not necessarily correspond to the original authors' papers. In some cases, these have not
been found.
31
4.18 Enthalpy of vaporization

Table 30 - Available GC methods for estimating enthalpies of vaporization

Method Function
Inputs Referencesa
Joback/Reid JR DeltaHvTb_JRb ID_Comp 6,22
Constantinou/Gani CG DeltaHv298_CGc ID_Comp 1,6
Marrero/Gani MG DeltaHv298_MGc ID_Comp 56
Basaov/Svoboda BS DeltaHv_BS ID_Comp, T, Tc 91
Tu/Liu TL DeltaHv_TL ID_Comp 92
KRG DeltaHv298_KRGc ID_Comp

Kolska/Ruzicka/Gani 93
KRG DeltaHvTb_KRGb ID_Comp
94
Benkouider et al. Benkouider DeltaHv_Benkouider ID_Comp, T, Tc
Dalmazzone/Salmon/Guella DSG DeltaHv_DSG ID_Comp, T, Tc 70
Ulbig/Klppel/Schulz UNIVAP DeltaHv_UNIVAP ID_Comp, T 95,96

d e
ID_CompClass , ID_EsterClass , 97
Ceriani/Gani/Liu CGL DeltaHv_CGL
ID_Comp, T, MM, Tc, Pc
Nomenclature: ID_CompClass = Compound's class identification number; ID_EsterClass = Ester class identification number;
ID_Comp = Compound's identification number (in the database); T = Temperature; MM = Molar mass; Tc = Critical temperature;
Pc = Critical pressure.
a
b
c
d
1) Fatty ester; 2) Acylglycerol; 3) Fatty acid; 4) Alcohol; 5) Hydrocarbon
e
0) Not an ester; 1) Methyl ester; 2) Ethyl ester; 3) Propyl ester; 4) Butyl ester

Table 31 - Available Correlations/CSP methods for estimating enthalpies of vaporization.

Method
Authors Acronym
Carruth/Kobayashi CK DeltaHv_CK T, Tc, Omega 98
Sivaraman/Magee/Kobayashi SMK DeltaHv_SMK T, Tc, Omega 99
Morgan/Kobayashi MK DeltaHv_MK T, Tc, Omega 100
Morgan Morgan DeltaHv_Morgan T, Tc, Omega 101
Cachadia/Mulero CM DeltaHv_CM ID_PairRFc, T, Tc, Omega 102
Riedel Riedel DeltaHvTb_Riedelb Tb, Tc, Pc 6
Chen Chen DeltaHvTb_Chen b

Tb, Tc, Pc 103
Giacalone Giacalone DeltaHvTb_Giacalone b

Tb, Tc, Pc 6
Vetere Vetere1 DeltaHvTb_Vetere1b ID_CompClassd, MM, Tb 6,104

32
Method
Authors Acronym
Vetere2 DeltaHvTb_Vetere2b ID_CompClassd, MM, Tb
b
Vetere3 DeltaHvTb_Vetere3 ID_CompClasse, Tb, Tc, Pc
Liu Liu DeltaHvTb_Liub Tb, Tc, Pc 105
Mehmandoust/Sanjari/Vatani MSV DeltaHvTb_MSVb Tb, Tc, Pc 106
Kistiakowsky Kistiakowsky DeltaHvTb_Kistiakowsky b

Tb 6
Trouton Trouton DeltaHvTb_Trouton b

Tb 107
Nomenclature: ID_CompClass = Compound's class identification number; ID_PairRF = Pair of reference fluids
identification number; T = Temperature; MM = Molar mass; Tb = Normal boiling temperature; Tc = Critical temperature; Pc
= Critical pressure; Omega = Acentric factor.
a
b
c
1) Ethylcyclopentane/Carbon monoxide; 2) R1/R2 (hypothetical fluids).
d
1) Hydrocarbon/CCl4; 2) Alcohol; 3) Ester; 4) Other (polar).
e
1) C2+/Alcohol/Dimerizing compound; 2) Hydrocarbon/Other (polar); 3) H2/He.
4.19 Entropy of vaporization (at Tb)

Method
References
Function syntax Inputs a
Authors Acronym
Riedel Riedel DeltaSvTb_Riedel Tb, Tc, Pc
Chen Chen DeltaSvTb_Chen Tb, Tc, Pc
Giacalone Giacalone DeltaSvTb_Giacalone Tb, Tc, Pc

ID_CompClassb, MM,
Vetere1 DeltaSvTb_Vetere1
Tb
ID_CompClassb, MM,
Vetere Vetere2 DeltaSvTb_Vetere2
Tb
ID_CompClassc, Tb,
Vetere3 DeltaSvTb_Vetere3
Tc, Pc
Liu Liu DeltaSvTb_Liu Tb, Tc, Pc
Mehmandoust/Sanjari/Vata
MSV DeltaSvTb_MSV Tb, Tc, Pc
ni
Kistiakowsk DeltaSvTb_Kistiakowsk
Kistiakowsky Tb
y y
Trouton Trouton DeltaSvTb_Trouton no input parameters
Nomenclature: ID_CompClass = Compound's class identification number; MM = Molar mass; Tb = Normal boiling
temperature; Tc = Critical temperature; Pc = Critical pressure.
a
b
c
Table 32 - Available GC methods for estimating entropies of vaporization at Tb

33
Method Function
Inputs Referencesa
Koslka/Ruzicka/Gani KRG DeltaSvTb_KRG ID_Comp
Hoshino/Nagahama/Hirata HNH DeltaSvTb_HNH ID_Comp
Ma/Zhao MZ DeltaSvTb_MZ ID_Comp
a

Table 33 - Available Correlations/CSP methods for estimating entropies of vaporization at Tb

Method
Authors Acronym
Riedel Riedel DeltaSvTb_Riedel Tb, Tc, Pc 6
Chen Chen DeltaSvTb_Chen Tb, Tc, Pc 103
Giacalone Giacalone DeltaSvTb_Giacalone Tb, Tc, Pc 6
Vetere1 DeltaSvTb_Vetere1 ID_CompClassb, MM, Tb

Vetere Vetere2 DeltaSvTb_Vetere2 ID_CompClassb, MM, Tb 6,104
c
Vetere3 DeltaSvTb_Vetere3 ID_CompClass , Tb, Tc, Pc
Liu Liu DeltaSvTb_Liu Tb, Tc, Pc 105
Mehmandoust/Sanjari/Vatani MSV DeltaSvTb_MSV Tb, Tc, Pc 106
Kistiakowsky Kistiakowsky DeltaSvTb_Kistiakowsky Tb 6
Trouton Trouton DeltaSvTb_Trouton no input parameters 107
Nomenclature: ID_CompClass = Compound's class identification number; MM = Molar mass; Tb = Normal boiling
temperature; Tc = Critical temperature; Pc = Critical pressure.
a
b
c
4.20 Vapor pressure

Table 34 - Available GC methods for estimating vapor pressures

Method Function
Inputs Referencesa
Li et al. Li Pvap_Li ID_CompClassb, ID_Comp, T, Tb 108
Pankow/Asher SIMPOL Pvap_SIMPOL ID_Comp, T 109
Asher/Pankow unifacAP Pvap_unifacAP ID_Comp, T 110
Ceriani/Gani/Liu CGL Pvap_CGL ID_CompClassc, ID_EsterClassd, ID_Comp, T, MM 97
Wang et al. Wang Pvap_Wang ID_Comp, T, MM, Tc 111

34
Method Function
Inputs Referencesa
Nannoolal et al. Nannoolal Pvap_Nannoolal ID_Comp, T, Tb 112
Moller/Rarey/Ramjugernath MRR Pvap_MRR ID_Comp, T, Tb 113
Tu Tu Pvap_Tu ID_Comp, T, MM 114
Nomenclature: ID_CompClass = Compound's class identification number; ID_EsterClass = Ester class identification number; ID_Comp =
Compound's identification number (in the database); T = Temperature; MM = Molar mass; Tb = Normal boiling temperature; Tc = Critical
temperature.
a
b
1) Acid; 2) Alcohol; 3) Phenol; 4) Other
c
1) Fatty ester; 2) Acylglycerol; 3) Fatty acid; 4) Alcohol; 5) Hydrocarbon
d
0) Not an ester; 1) Methyl ester; 2) Ethyl ester; 3) Propyl ester; 4) Butyl ester

Table 35 - Available Correlations/CSP methods for estimating vapor pressures

Method Function
Inputs Referencesa
Reid/Prausnitz/Sherwood RPS Pvap_RPS T, Tb, Tc, Pc 15
Lee/Kesler LK Pvap_LK T, Tb, Tc, Pc 80
Ambrose/Walton AW Pvap_AW T, Tc, Pc, Omega 6,79
Edalat/Jomehri/Manssori EJM Pvap_EJM T, Tc, Pc, Omega 115
Riedel Riedel Pvap_Riedel T, Tb, Tc, Pc 6
Vetere Vetere Pvap_Vetere b

ID_CompClass , T, Tb, Tc, Pc 116
Ambrose/Patel AP Pvap_AP c
ID_PairRF , T, Tc, Pc, Omega 117
Gomez/Thodos GT Pvap_GT ID_CompClassd, T, MM, Tb, Tc, Pc 118,119
Frost/Kalkwarf/Thodos FKT Pvap_FKT T, Tb, Tc, Pc 15,120
Riedel/Plank/Miller RPM Pvap_RPM T, Tb, Tc, Pc 15,121,122
Nomenclature: ID_CompClass = Compound's class identification number; ID_PairRF = Pair of reference fluids identification
number; T = Temperature; MM = Molar mass; Tb = Normal boiling temperature; Tc = Critical temperature; Pc = Critical pressure;
Omega = Acentric factor.
a
b
1) Nonpolar; 2) Acid; 3) Alcohol; 4) Glycol; 5) Water/Ammonia/Polar nonassociated
c
1) Propane/Octane; 2) Benzene/Pentafluorotoluene
d
1) Nonpolar; 2) Polar; 3) Water/Alcohol; 4) H2; 5) He; 6) Ne
4.21 Van der Waals volume

35
Table 36 - Available GC methods for estimating van der Waals volumes

Method Function
Inputs Referencesa
Fredenslund et al. UNIFAC Vvdw_UNIFAC ID_Comp 123128
Zhao/Abraham/Zissimos ZAZ Vvdw_ZAZ ID_Comp 129
Nomenclature: ID_Comp = Compound's identification number (in the database)

a
5. Acknowledgements
We thank Professor Angel Mulero from the University of Extremadura
(Extremadura, Spain) and Professor Richard R. Rowley from the Brigham Young
University (Utah, USA) for kindly replying our e-mails during the development of
this tool.
6. References
(1) Constantinou, L.; Gani, R. New Group Contribution Method for Estimating
Properties of Pure Compounds. AIChE J. 1994, 40 (10), 1697.
(2) Constantinou, L.; Gani, R.; OConnell, J. P. Estimation of the Acentric Factor and
the Liquid Molar Volume at 298 K Using a New Group Contribution Method. Fluid
Phase Equilib. 1995, 103, 11.
(3) Elbro, H. S.; Fredenslund, A.; Rasmussen, P. Group Contribution Method for the
Prediction of Liquid Densities as a Function of Temperature for Solvents,
Oligomers and Polymers. Ind. Eng. Chem. Res. 1991, 30 (12), 2576.
(4) Ihmels, E. C.; Gmehling, J. Extension and Revision of the Group Contribution
Method GCVOL for the Prediction of Pure Compound Liquid Densities. Ind. Eng.
Chem. Res. 2003, 42, 408.
(5) Pratas, M. J.; Freitas, S. V.D.; Oliveira, M. B.; Monteiro, S. C.; Lima, . S.;
Coutinho, J. A. P. Biodiesel Density: Experimental Measurements and Prediction
Models. Energy and Fuels 2011, 25, 2333.
(6) Poling, B. E.; Prausnitz, J. M.; OConnel, J. P. The Properties of Gases And
Liquids, 5th ed.; McGraw-Hill, 2001.
(7) Rackett, H. G. Equation of State for Saturated Liquids. J. Chem. Eng. Data 1970,
15 (4), 514.
(8) Yamada, T.; Gunn, R. D. Saturated Liquid Molar Volumes. Rackett Equation. J.
Chem. Eng. Data 1973, 18 (2), 234.
(9) Bhirud, V. L. Saturated Liquid Densities of Normal Fluids. AIChE J. 1978, 24 (6),
1127.
(10) Spencer, C. F.; Danner, R. P. Prediction of Bubble-Point Density of Mixtures. J.
Chem. Eng. Data 1973, 18 (2), 230.
(11) Soave, G. S. A Noncubic Equation of State for the Treatment of Hydrocarbon
Fluids at Reservoir Conditions. Ind. Eng. Chem. Res. 1995, 34 (11), 3981.
36
(12) Yen, L. C.; Woods, S. S. A Generalized Equation for Computer Calculation of

Liquid Densities. AIChE J. 1966, 12 (1), 95.
(13) Chueh, P. L.; Prausnitz, J. M. Vapor-Liquid Equilibria at High Pressures:
Calculation of Partial Molar Volumes in Nonpolar Liquid Mixtures. AIChE J. 1967,
13 (6), 1099.
(14) Chueh, P. L.; Prausnitz, J. M. A Generalized Correlation for the Compressibilities
of Normal Liquids. AIChE J. 1969, 15 (3), 471.
(15) Reid, R. C.; Prausnitz, J. M.; Sherwood, T. K. The Properties of Gases and
Liquids, 3rd ed.; McGraw-Hill, 1977.
(16) Campbell, S. W.; Thodos, G. Prediction of Saturated-Liquid Densities and Critical
Volumes for Polar and Nonpolar Substances. J. Chem. Eng. Data 1985, 30, 102.
(17) Valderrama, J. O.; Abu-Sharkh, B. F. Generalized Rackett-Type Correlations to
Predict the Density of Saturated Liquids and Petroleum Fractions. Fluid Phase
Equilib. 1989, 51, 87.
(18) Hankinson, R. W.; Thomson, G. H. A New Correlation Ofr Saturated Densities of
Liquids and Their Mixtures. AIChE J. 1979, 25 (4), 653.
(19) Thomson, G. H.; Brobst, K. R.; Hankinson, R. W. An Improved Correlation for
Densities of Compressed Liquids and Liquid Mixtures. AIChE J. 1982, 28 (4), 671.
(20) Mchaweh, A.; Alsaygh, A.; Nasrifar, K.; Moshfeghian, M. A Simplified Method for
Calculating Saturated Liquid Densities. Fluid Phase Equilib. 2004, 224, 157.
(21) Mulero, A.; Cachadia, I.; Parra, M. I. Liquid Saturation Density from Predictive
Correlations Based on the Corresponding States Principle. Part 1: Results for 30
Families of Fluids. Ind. Eng. Chem. Res. 2006, 45, 1840.
(22) Joback, K. G.; Reid, R. C. Estimation of Pure-Component Properties From Group-
Contributions. Chem. Eng. Commun. 1987, 57, 233.
(23) Thomas, L. H. The Dependence of the Viscosities of Liquids on Reduced
Temperature, and a Relation between Viscosity, Density, and Chemical
Constitution. J. Chem. Soc. 1946, 573.
(24) Hsu, H.; Sheu, Y.-W.; Tu, C.-H. Viscosity Estimation at Low Temperatures
(Tr<0.75) for Organic Liquids from Group Contributions. Chem. Eng. J. 2002, 88,
27.
(25) Yinghua, L.; Peisheng, M.; Ping, L. Estimation of Liquid Viscosity of Pure
Compounds at Different Temperatures by a Corresponding-States Group-
Contribution Method. Fluid Phase Equilib. 2002, 198, 123.
(26) Ceriani, R.; Gonalves, C. B.; Coutinho, J. A. P. Prediction of Viscosities of Fatty
Compounds and Biodiesel by Group Contribution. Energy and Fuels 2011, 25,
3712.
(27) Souders, M. Viscosity and Chemical Constitution. J. Am. Chem. Soc. 1938, 60,
154.
(28) Nannoolal, Y.; Rarey, J.; Ramjugernath, D. Estimation of Pure Component
Properties. Part 4: Estimation of the Saturated Liquid Viscosity of Non-Electrolyte
Organic Compounds via Group Contributions and Group Interactions. Fluid Phase
Equilib. 2009, 281, 97.
(29) Marrero-Morejn, J.; Pardillo-Fontdevila, E. Estimation of Liquid Viscosity at
37
Ambient Temperature of Pure Organic Compounds by Using Group-Interaction

Contributions. Chem. Eng. J. 2000, 79, 69.
(30) Przezdziecki, J. W.; Sridhar, T. Prediction of Liquid Viscosities. AIChE J. 1985, 31
(2), 333.
(31) Letsou, A.; Stiel, L. I. Viscosity of Saturated Nonpolar Liquids at Elevated
Pressures. AIChE J. 1973, 19 (2), 409.
(32) Reichenberg, D. New Methods for the Estimation of the Viscosity Coefficients of
Pure Gases at Moderate Pressures (with Particular Reference to Organic Vapors).
AIChE J. 1975, 21 (1), 181.
(33) Reid, R. C.; Prausnitz, J. M.; Poling, B. E. The Properties of Gases & Liquids, 4th
ed.; McGraw-Hill, 1987.
(34) Yoon, P.; Thodos, G. Viscosity of Nonpolar Gaseous Mixtures at Normal
(35) Nagvekar, M.; Daubert, T. E. A Group Contribution Method for Liquid Thermal
Conductivity. Ind. Eng. Chem. Res. 1987, 26 (7), 1362.
(36) Sastri, S. R. .; Rao, K. K. A New Temperature-Thermal Conductivity Relationship
for Predicting Saturated Liquid Thermal Conductivity. Chem. Eng. J. 1999, 74,
161.
(37) Lakshmi, D. .; Prasad, D. H. . A Rapid Estimation Method for Thermal Conductivity
of Pure Liquids. Chem. Eng. J. 1992, 48, 211.
(38) Chung, T.-H.; Lee, L. L.; Starling, K. E. Applications of Kinetic Gas Theories and
Multiparameter Correlation for Prediction of Dilute Gas Viscosity and Thermal
Conductivity. Ind. Eng. Chem. Fundam. 1984, 23 (1), 8.
(39) Chung, T.-H.; Ajlan, M.; Lee, L. L.; Starling, K. E. Generalized Multiparameter
Correlation for Nonpolar and Polar Fluid Transport Properties. Ind. Eng. Chem.
Res. 1988, 27, 671.
(40) Ely, J. F.; Hanley, H. J. M. Prediction of Transport Properties. 2. Thermal
Conductivity of Pure Fluids and Mixtures. Ind. Eng. Chem. Fundam. 1983, 22 (1),
90.
(41) Misic, D.; Thodos, G. The Thermal Conductivity of Hydrocarbon Gases at Normal
(42) Stiel, L.; Thodos, G. The Thermal Conductivities of Nonpolar Substances in the
Dense Gaseous and Liquid Region. AIChE J. 1964, 10 (1), 26.
(43) Harrison, B. K.; Seaton, W. H. Solution to Missing Group Problem for Estimation
of Ideal Gas Heat Capacities. Ind. Eng. Chem. Res. 1988, 27 (8), 1536.
(44) Rika Jr, V.; Domalski, E. S. Estimation of the Heat Capacities of Organic
Liquids as a Function of Temperature Using Group Additivity. I. Hydrocarbon
Compounds. J. Phys. Chem. Ref. Data 1993, 22 (3), 597.
(45) Rika Jr, V.; Domalski, E. S. Estimation of the Heat Capacities of Organic
Liquids as a Function of Temperature Using Group Additivity. II. Compounds of
Carbon, Hydrogen, Halogens, Nitrogen, Oxygen, and Sulfur. J. Phys. Chem. Ref.
Data 1993, 22 (3), 619.
(46) Zbransk, M.; Rika, V. Estimation of the Heat Capacities of Organic Liquids
as a Function of Temperature Using Group Additivity: An Amendment. J. Phys.
38
Chem. Ref. Data 2004, 33 (4), 1071.

(47) Zabransky, M.; Rika Jr., V. Erratum: Estimation of the Heat Capacities of
Organic Liquids as a Function of Temperature Using Group Additivity. An
Amendment. J. Phys. Chem. Ref. Data 2005, 34 (1), 39.
(48) Kolsk, Z.; Kukal, J.; Zbransk, M.; Rika, V. Estimation of the Heat Capacity
of Organic Liquids as a Function of Temperature by a Three-Level Group
Contribution Method. Ind. Eng. Chem. Res. 2008, 47 (6), 2075.
(49) Luria, M.; Benson, S. W. Heat Capacities of Liquid Hydrocarbons. Estimation of
Heat Capacities at Constant Pressure as a Temperature Function, Using Additivity
Rules. J. Chem. Eng. Data 1977, 22 (1), 90.
(50) Luria, M.; Benson, S. W. Correction: Heat Capacities of Liquid Hydrocarbons.
Estimation of Heat Capacities at Constant Pressure as a Temperature Function,
Using Additivity Rules. J. Chem. Eng. Data 1979, 24 (1), 78.
(51) Ceriani, R.; Gani, R.; Meirelles, A. J. A. Prediction of Heat Capacities and Heats
of Vaporization of Organic Liquids by Group Contribution Methods. Fluid Phase
Equilib. 2009, 283, 49.
(52) Chickos, J. S.; Hesse, D. G.; Liebman, J. F. A Group Additivity Approach for the
Estimation of Heat Capacities of Organic Liquids and Solids at 298 K. Struct.
Chem. 1993, 4 (4), 261.
(53) Shaw, R. Heat Capacities of Liquids. Estimation of Heat Capacity at Constant
Pressure and 25 oC., Using Additivity Rules. J. Chem. Eng. Data 1969, 14 (4),
461.
(54) Chueh, C. F.; Swanson, A. C. Estimation of Liquid Heat Capacity. Can. J. Chem.
Eng. 1973, 51, 596.
(55) Bondi, A. Estimation of the Heat Capacity of Liquids. Ind. Eng. Chem. Fundam.
1966, 5 (4), 442.
(56) Marrero, J.; Gani, R. Group-Contribution Based Estimation of Pure Component
Properties. Fluid Phase Equilib. 2001, 183184, 183.
(57) Prez Ponce, A. A.; Salfate, I.; Pulgar-Villarroel, G.; Palma-Chilla, L.; Lazzs, J.
A. New Group Contribution Method for the Prediction of Normal Melting Points. J.
Eng. Thermophys. 2013, 22 (3), 226.
(58) Stein, S. E.; Brown, R. L. Estimation of Normal Boiling Points from Group
Contributions. J. Chem. Inf. Comput. Sci. 1994, 34, 581.
(59) Marrero-Morejn, J.; Pardillo-Fontdevila, E. Estimation of Pure Compound
Properties Using Group-Interaction Contributions. AIChE J. 1999, 45 (3), 615.
(60) Cordes, W.; Rarey, J. A New Method for the Estimation of the Normal Boiling Point
of Non-Electrolyte Organic Compounds. Fluid Phase Equilib. 2002, 201, 409.
(61) Devotta, S.; Pendyala, V. R. Modified Joback Group Contribution Method for
Normal Boiling Point of Aliphatic Halogenated Compoundst. Ind. Eng. Chem. Res.
1992, 31 (8), 2042.
(62) Ericksen, D.; Wilding, W. V.; Oscarson, J. L.; Rowley, R. L. Use of the DIPPR
Database for Development of QSPR Correlations: Normal Boiling Point. J. Chem.
Eng. Data Eng. Data 2002, 47 (5), 1293.
(63) Nannoolal, Y.; Rarey, J.; Ramjugernath, D.; Cordes, W. Estimation of Pure
39
Component Properties Part 1. Estimation of the Normal Boiling Point of Non-

Electrolyte Organic Compounds via Group Contributions and Group Interactions.
Fluid Phase Equilib. 2004, 226, 45.
(64) Nannoolal, Y. Development and Critical Evaluation of Group Contribution Methods
for the Estimation of Critical Properties, Liquid Vapour Pressure and Liquid
Viscosity of Organic Compounds, University of Kwazulu-Natal, 2006.
(65) Fedors, R. F. A Relationship between Chemical Structure and the Critical
Temperature. Chem. Eng. Commun. 1982, 16, 149.
(66) Klincewicz, K. M.; Reid, R. C. Estimation of Critical Properties with Group
Contribution Methods. AIChE J. 1984, 30 (1), 137.
(67) Tu, C.-H. Group-Contribution Estimation of Critical Temperature with Only
Chemical Structure. Chem. Eng. Sci. 1995, 50 (22), 3515.
(68) Jalowka, J. W.; Daubert, T. E. Group Contribution Method to Predict Critical
Temperature and Pressure of Hydrocarbons. Ind. Eng. Chem. Process Des. Dev.
1986, 25 (1), 139.
(69) Daubert, T. E.; Bartakovits, R. Prediction of Critical Temperature and Pressure of
Organic Compounds by Group Contribution. Ind. Eng. Chem. Res. 1989, 28 (5),
638.
(70) Dalmazzone, D.; Salmon, A.; Guella, S. A Second Order Group Contribution
Method for the Prediction of Critical Temperatures and Enthalpies of Vaporization
of Organic Compounds. Fluid Phase Equilib. 2006, 242, 29.
(71) Wen, X.; Qiang, Y. A New Group Contribution Method for Estimating Critical
Properties of Organic Compounds. Ind. Eng. Chem. Res. 2001, 40 (26), 6245.
(72) Li, J.; Xia, L.; Xiang, S. A New Method Based on Elements and Chemical Bonds
for Organic Compounds Critical Properties Estimation. Fluid Phase Equilib. 2016,
417, 1.
Properties Part 2. Estimation of Critical Property Data by Group Contribution. Fluid
(74) Somayajulu, G. R. Estimation Procedures for Critical Constants. J. Chem. Eng.
Data 1989, 34 (1), 106.
(75) Fedors, R. F. A Method to Estimate Critical Volumes. AIChE J. 1979, 25 (1), 202.
(76) Han, B.; Peng, D.-Y. A Group-Contribution Correlation for Predicting the Acentric
Factors of Organic Compounds. Can. J. Chem. Eng. 1993, 71, 332.
(77) Shouzhi, Y.; Yuanyuan, J.; Peisheng, M. Estimation of Acentric Factor of Organic
Compounds with Corresponding States Group Contribution Method. Chinese
Journal of Chemical Engineering. 2005, pp 709712.
(78) Hoshino, D.; Nagahama, K.; Hirata, M. Prediction of Acentric Factor of Alkanes by
the Group Contribution Method. J. Chem. Eng. Japan 1982, 15 (2), 153.
(79) Ambrose, D.; Walton, J. Vapour Pressures up to Their Critical Temperatures of
Normal Alkanes and 1-Alkanols. Pure Appl. Chem. 1989, 61 (8), 1395.
(80) Lee, B. I.; Kesler, M. G. A Generalized Thermodynamic Correlation Based on
Three-Parameter Corresponding States. AIChE J. 1975, 21 (3), 510.
40
(81) Valderrama, J. O.; Robles, P. A. Critical Properties , Normal Boiling

Temperatures, and Acentric Factors of Fifty Ionic Liquids. Ind. Eng. Chem. Res.
2007, 46, 1338.
(82) Chen, D. H.; Dinivahi, M. V.; Jeng, C.-Y. New Acentric Factor Correlation Based
on the Antoine Equation. Ind. Eng. Chem. Res. 1993, 32, 241.
(83) Ferguson, A. On a Relation between Surface Tension and Density. Trans.
Faraday Soc. 1923, 19, 408.
(84) Quayle, O. R. The Parachors of Organic Compounds. Chem. Rev. 1953, 53, 439.
(85) Knotts, T. A.; Wilding, W. V.; Oscarson, J. L.; Rowley, R. L. Use of the DIPPR
Database for Development of QSPR Correlations: Surface Tension. J. Chem.
Eng. Data 2001, 46 (5), 1007.
(86) Brock, J. R.; Bird, R. B. Surface Tension and the Principle of Corresponding
States. AIChE J. 1955, 1 (2), 174.
(87) Curl Jr, R. F.; Pitzer, K. S. Volumetric and Thermodynamic Properties of Fluids -
Enthalpy, Free Energy, and Entropy. Ind. Eng. Chem. 1958, 50 (2), 265.
(88) Zuo, Y.-X.; Stenby, E. H. Corresponding-States and Parachor Models for the
Calculation of Interfacial Tensions. Can. J. Chem. Eng. 1997, 75, 1130.
(89) Sastri, S. R. .; Rao, K. . A Simple Method to Predict Surface Tension of Organic
Liquids. Chem. Eng. J. 1994, 59, 181.
(90) Mavrovouniotis, M. L. Estimation of Standard Gibbs Energy Changes of
Biotransformations. J. Biol. Chem. 1991, 266 (22), 14440.
(91) Basaov, P.; Svoboda, V. Prediction of the Enthalpy of Vaporization by the Group
Contribution Method. Fluid Phase Equilib. 1995, 105, 27.
(92) Tu, C.-H.; Liu, C.-P. Group-Contribution Estimation of the Enthalpy of Vaporization
of Organic Compounds. Fluid Phase Equilib. 1996, 121, 45.
(93) Kolsk, Z.; Rika, V.; Gani, R. Estimation of the Enthalpy of Vaporization and
the Entropy of Vaporization for Pure Organic Compounds at 298.15 K and at
Normal Boiling Temperature by a Group Contribution Method. Ind. Eng. Chem.
Res. 2005, 44, 8436.
(94) Benkouider, A. M.; Kessas, R.; Guella, S.; Yahiaoui, A.; Bagui, F. Estimation of
the Enthalpy of Vaporization of Organic Components as a Function of
Temperature Using a New Group Contribution Method. J. Mol. Liq. 2014, 194, 48.
(95) Kluppel, M.; Schulz, S.; Ulbig, P. UNIVAP - A Group Contribution Method for the
Prediction of Enthalpies of Vaporization of Pure Substances. Fluid Phase Equilib.
1994, 102, 1.
(96) Ulbig, P.; Klppel, M.; Schulz, S. Extension of the UNIVAP Group Contribution
Method: Enthalpies of Vaporization of Special Alcohols in the Temperature Range
from 313 to 358 K. Thermochim. Acta 1996, 271, 9.
(97) Ceriani, R.; Gani, R.; Liu, Y. A. Prediction of Vapor Pressure and Heats of
Vaporization of Edible Oil/fat Compounds by Group Contribution. Fluid Phase
Equilib. 2013, 337, 53.
(98) Carruth, G. F.; Kobayashi, R. Extension to Low Reduced Temperatures of Three-
Parameter Corresponding States: Vapor Pressures, Enthalpies and Entropies of
Vaporization, and Liquid Fugacity Coefficients. Ind. Eng. Chem. Fundam. 1972,
41
11 (4), 509.
(99) Sivaraman, A.; Magee, J. W.; Kobayashi, R. Generalized Correlation of Latent
Heats of Vaporization of Coal Liquid Model Compounds between Their Freezing
Points and Critical Points. Ind. Eng. Chem. Fundam. 1984, 23, 97.
(100) Morgan, D. L.; Kobayashi, R. Extension of Pitzer CSP Models for Vapor Pressures
and Heats of Vaporization to Long-Chain Hydrocarbons. Fluid Phase Equilib.
1994, 94, 51.
(101) Morgan, D. L. Use of Transformed Correlations to Help Screen and Populate
Properties within Databanks. Fluid Phase Equilib. 2007, 256, 54.
(102) Cachadia, I.; Mulero, A. New Corresponding States Model for the Estimation of
the Vaporization Enthalpy of Fluids. Fluid Phase Equilib. 2009, 287, 33.
(103) Chen, N. H. Generalized Correlation for Latent Heat of Vaporization. J. Chem.
Eng. Data 1965, 10 (3), 207.
(104) Vetere, A. Methods to Predict the Vaporization Enthalpies at the Normal Boiling
Temperature of Pure Compounds Revised. Fluid Phase Equilib. 1995, 106, 1.
(105) Liu, Z. Y. Estimation of Heat of Vaporization of Pure Liquid at Its Normal Boiling
Temperature. Chem. Eng. Commun. 2001, 184, 221.
(106) Mehmandoust, B.; Sanjari, E.; Vatani, M. An Efficient Reliable Method to Estimate
the Vaporization Enthalpy of Pure Substances according to the Normal Boiling
Temperature and Critical Properties. J. Adv. Res. 2014, 5, 261.
(107) Nash, L. K. Trouton and T-H-E Rule. J. Chem. Educ. 1984, 61 (11), 981.
(108) Li, P.; Ma, P.-S.; Yi, S.-Z.; Zhao, Z.-G.; Cong, L.-Z. A New Corresponding-States
Group-Contribution Method (CSGC) for Estimating Vapor Pressures of Pure
Compounds. Fluid Phase Equilib. 1994, 101, 101.
(109) Pankow, J. F.; Asher, W. E. SIMPOL.1: A Simple Group Contribution Method for
Predicting Vapor Pressures and Enthalpies of Vaporization of Multifunctional
Organic Compounds. Atmos. Chem. Phys. 2008, 8, 2773.
(110) Asher, W. E.; Pankow, J. F. Vapor Pressure Prediction for Alkenoic and Aromatic
Organic Compounds by a UNIFAC-Based Group Contribution Method. Atmos.
Environ. 2006, 40, 3588.
(111) Wang, T.-Y.; Meng, X.-Z.; Jia, M.; Song, X.-C. Predicting the Vapor Pressure of
Fatty Acid Esters in Biodiesel by Group Contribution Method. Fuel Process.
Technol. 2015, 131, 223.
Properties Part 3. Estimation of the Vapor Pressure of Non-Electrolyte Organic
Compounds via Group Contributions and Group Interactions. Fluid Phase Equilib.
2008, 269, 117.
(113) Moller, B.; Rarey, J.; Ramjugernath, D. Estimation of the Vapour Pressure of Non-
Electrolyte Organic Compounds via Group Contributions and Group Interactions.
J. Mol. Liq. 2008, 143, 52.
(114) Tu, C. H. Group-Contribution Method for the Estimation of Vapor Pressures. Fluid
(115) Edalat, M.; Bozar-Jomehri, R. B.; Mansoori, G. A. Generalized Equation Predicts
Vapor Pressure of Hydrocarbons. Oil Gas J. 1993, 91 (5), 39.
42
(116) Vetere, A. The Riedel Equation. Ind. Eng. Chem. Res. 1991, 30 (11), 2487.
(117) Ambrose, D.; Patel, N. C. The Correlation and Estimation of Vapour Pressures IV.
Extrapolation of Vapour Pressures and Estimation of Critical Pressures by the
Principle of Corresponding States Using Two Reference Fluids with Non-
Spherical Molecules. J. Chem. Thermodyn. 1984, 16 (5), 459.
(118) Gmez-Nieto, M.; Thodos, G. Generalized Vapor Pressure Equation for Nonpolar
Substances. Ind. Eng. Chem. Fundam. 1978, 17 (1), 45.
(119) Gmez-Nieto, M.; Thodos, G. A New Vapor Pressure Equation and Its Application
to Normal Alkanes. Ind. Eng. Chem. Fundam. 1977, 16 (2), 254.
(120) Thodos, G. On the Reduced Frost-Kalkwarf Vapor Pressure Equation. Ind. Eng.
Chem. Fundam. 1963, 2 (1), 78.
(121) Miller, D. G. Graphical Methods for Determining a Nonlinear Constant in Vapor
Pressure Equations. Ind. Eng. Chem. Fundam. 1963, 2 (1), 68.
(122) Miller, D. G. Estimating Vapor Pressures - a Comparison of Equations. Ind. Eng.
Chem. 1964, 56 (3), 46.
(123) Fredenslund, A.; Jones, R. L.; Prausnitz, J. M. Group-Contribution Estimation of
Activity Coefficients in Nonideal Liquid Mixtures. AIChE J. 1975, 21 (6), 1086.
(124) Gmehling, J.; Rasmussen, P.; Fredenslund, A. Vapor-Liquid Equilibria by UNIFAC
Group Contribution. Revision and Extension. 2. Ind. Eng. Chem. Process Des.
Dev. 1982, 21, 118.
(125) Macedo, E. A.; Weidlich, U.; Gmehling, J.; Rasmussen, P. Vapor-Liquid Equilibria
by UNIFAC Group Contribution. Revision and Extension. 3. Ind. Eng. Chem.
Process Des. Dev. 1983, 22, 676.
(126) Tiegs, D.; Gmehling, J.; Rasmussen, P.; Fredenslund, A. Vapor-Liquid Equilibria
by UNIFAC Group Contribution. 4. Revision and Extension. Ind. Eng. Chem. Res.
1987, 26 (1), 159.
(127) Hansen, H. K.; Rasmussen, P.; Fredenslund, A.; Schiller, M.; Gmehling, J. Vapor-
Liquid Equilibria by UNIFAC Group Contribution. 5. Revision and Extension. Ind.
Eng. Chem. Res. 1991, 30, 2352.
(128) Wittig, R.; Lohmann, J.; Gmehling, J. Vapor-Liquid Equilibria by UNIFAC Group
Contribution . 6. Revision and Extension. Ind. Eng. Chem. Res. 2003, 42, 183.
(129) Zhao, Y. H.; Abraham, M. H.; Zissimos, A. M. Fast Calculation of van Der Waals
Volume as a Sum of Stomic and Bond Contributions and Its Application to Drug
Compounds. J. Org. Chem. 2003, 68 (19), 7368.

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OCTOPUS

A tool for estimating physical and chemical properties of

This file contains detailed information about OCTOPUS: an Excel add-in

About the authors

Nathan S. Evangelista obtained his B.Sc. and M.Sc. in Chemical Engineering

Please, if you identify bugs or incorrect calculations contact us at

the OCTOPUS installation file (.xlam extension);

The installation procedure is simple and can be synthetized as follows:

Figure 1 - The "OCTOPUS" interface button.

3.1 Using the Interface

Figure 2 - The starting window.

This interface contains two buttons: Open database and Supporting

The former will take you to the following window:

Figure 3 - The Database interface.

3.1.1 Connecting to the Databank file

3.1.2 Adding a compound

To add a new compound, click on the button New compound presented in

Figure 4 - Registering a compound.

3.1.2.1 Adding an image file of a compound

In the case of Propan-2-one, an image file named 1 was inserted in the

Figure 5 Content of the Structures folder.

Figure 6 Updated check button after inserting the image file.

Once you have finished registering a compound, save it in the database by

3.1.3 Deleting a compound

Before deleting a compound, you have to select it in the Registered

3.1.4 Editing a compound

Figure 7 - Editing a compound.

3.1.5 Fragmentizing a compound into functional groups*

Before applying any function that corresponds to a group contribution

Figure 8 - Available GC methods.

Figure 9 - Specifying the functional groups of Propan-2-one - Part 1.

Notice that the availability of a compounds structural formula depends on

Figure 10 - Specifying the functional groups of Propan-2-one - Part 2.

3.1.6 Creating an estimation list

Figure 11 - Creating an estimation list.

If you have inserted a wrong compound in the list, selected it in the

Figure 12 - Estimation list in the spreadsheet environment.

The units of the printed properties are in accordance to the International

3.2 Applying a function

Figure 13 - General syntax for a function application.

For example, if one wishes to obtain the value of a compounds critical

Figure 14 - General syntax for the application of the "Tc_CG" function.

In order to return the value of a property, each function requires the

Figure 15 - Inspecting the input variables of a function.

Figure 16 - Estimating the critical temperature of Propan-2-one.

4. Models and Properties

Table 1 - Summary of the OCTOPUS library functions

Viscosity (liquids) ViscL 2 10

Viscosity (gases) ViscG 3 1

Thermal conductivity (liquids) LambdaL 6 2

Thermal conductivity (gases) LambdaG 6 1

Heat capacity (ideal gases) CpIG 0 3

Heat capacity (liquids) CpL 3 10

Normal melting temperature Tm 0 4

Normal boiling temperature Tb 0 9

Acentric fator Omega 5 4

Surface tension SigmaL 4 3

Standard enthalpy of formation (at 298 K) DeltaHf 0 3

Standard Gibbs energy of formation (at 298 K) DeltaGf 0 4

Enthalpy of fusion DeltaHm 0 2

Enthalpy of vaporization DeltaHv 15 11

Entropy of vaporization (at Tb) DeltaSv 10 3

Vapor pressure Pvap 10 8

Van der Waals volume Vvdw 0 2