A Guide to Using

VMG Property Package

Thermodynamic Models
Version 3.7

May 2002

By

Virtual Materials Group Thermodynamic Models Contents i i

Contents
Copyright Notice 7
Copyright Notice.......................................................................................................................................7

Thermodynamic Models 8
Introduction ...............................................................................................................................................8
Basics of Fluid Phase Thermodynamics ...............................................................................................8
Fugacities and Standard States ...............................................................................................................9
Thermal Calculations.............................................................................................................................11
Transport Properties ...............................................................................................................................12
Choosing Thermodynamic Models ......................................................................................................12
Reference Definitions ............................................................................................................................14
Enthalpy....................................................................................................................................14
Entropy .....................................................................................................................................14
Helmholtz Energy Departure ................................................................................................15
Suggested Aggregations ........................................................................................................................15
Complete Packages.................................................................................................................15
Partial Packages ......................................................................................................................16
Creating A Property Package Selection ..............................................................................16
Activity Coefficient Models .................................................................................................................18
Introduction .............................................................................................................................18
Liquid Phase Modeling Using Activity Coefficient Models ...........................................18
Gas Phase Modeling Using Activity Coefficient Models ................................................18
Liquid Phase Standard State Fugacity.................................................................................19
Understanding Literature Interaction Parameters..............................................................22
Understanding Virtual Materials Matrix Notation............................................................24
Understanding Interaction Parameter Access ....................................................................25
Non Condensable Components ............................................................................................25
Comments on activity coefficient models ..........................................................................26
Understanding Virtual Materials UNIFAC.........................................................................................36
Handling of interaction parameters for activity coefficient models ...............................36
The UNIFAC Method ............................................................................................................36
UNIFAC Application .............................................................................................................37
VMG Implementation of UNIFAC......................................................................................37
When it is used ?.....................................................................................................................37
What UNIFAC version is used ? .........................................................................................37
How is it used ? .......................................................................................................................38
How can I find from where my interaction parameters are coming from ? ..................38
Understanding the error information ...................................................................................39
Warnings and hints.................................................................................................................40
Equations Of State..................................................................................................................................41
Virial Equation Of State ........................................................................................................42
Ideal gas properties.................................................................................................................58
General description of a cubic equation of state ...............................................................60
Redlich-Kwong .......................................................................................................................62

Virtual Materials Group Thermodynamic Models Contents i iii

 Soave-Redlich-Kwong (SRK)...............................................................................................62
Refinery-SRK..........................................................................................................................63
Predictive SRK (PSRK).........................................................................................................64
Natural Gas Density SRK (ZSRK) ......................................................................................66
Peng-Robinson (PR)...............................................................................................................68
Advanced-Peng-Robinson (APR) ........................................................................................69
NGL Peng-Robinson..............................................................................................................71
Huron-Vidal-Peng-Robinson (GEPR).................................................................................73
Steam95 ....................................................................................................................................74
Chao-Seader.............................................................................................................................75
Grayson-Streed........................................................................................................................75
Abstract Property Packages ..................................................................................................................76
YawsPhysical...........................................................................................................................77
YawsThermal...........................................................................................................................78
Simple Solid Package.............................................................................................................79
Molecular Pure Component Estimation Methods .............................................................................87
StandardLiquidDensity..........................................................................................................87
LiquidDensityRefT .................................................................................................................87
MolecularWeight ....................................................................................................................87
WilsonMolarVolume ..............................................................................................................88
CriticalTemperature ................................................................................................................88
CriticalPressure .......................................................................................................................88
CriticalVolume ........................................................................................................................88
CriticalCompressibility..........................................................................................................88
AcentricFactor.........................................................................................................................88
SRKAcentricFactor.................................................................................................................88
Poly5IdealGasCpA .................................................................................................................88
Antoine5LogA or DIPPRAntoine0......................................................................................88
PengRobinsonMathiasCopemanA.......................................................................................88
COSTALDCharacteristicVolume ........................................................................................88
vanderWaalsVolume ..............................................................................................................89
vanderWaalsArea....................................................................................................................89
UNIQUACR.............................................................................................................................89
UNIQUACQ ............................................................................................................................89
UNIQUACL.............................................................................................................................89
SolubilityParameter................................................................................................................89
RackettLiquidDensityA.........................................................................................................89
SeaLiquidVolumeA ................................................................................................................89
LiquidThermalConductivityA ..............................................................................................90
DipoleMoment.........................................................................................................................90
SurfaceTensionA ....................................................................................................................90
GasViscosityA ........................................................................................................................90
LiquidViscosityA ...................................................................................................................90
GasThermalConductivityA...................................................................................................90
Default Pure Component Properties – Yaws.mdb.............................................................................90
Undefined Values ...................................................................................................................91
IdentificationNumber.............................................................................................................91
Formula .....................................................................................................................................91
Name .........................................................................................................................................91
MolecularWeight ....................................................................................................................91
FreezingPoint...........................................................................................................................91
NormalBoilingPoint ...............................................................................................................91
CriticalTemperature ................................................................................................................91
CriticalPressure .......................................................................................................................91
CriticalDensity ........................................................................................................................91
CriticalCompressibility..........................................................................................................91

iv i Contents Virtual Materials Group Thermodynamic Models

 AcentricFactor.........................................................................................................................91
EnthalpyOfFusion...................................................................................................................92
SolidDensity ............................................................................................................................92
LiquidDensity@298................................................................................................................92
LowerExplosionLimitVol......................................................................................................92
UpperExplosionLimitVol......................................................................................................92
ExplosionLimitStatus.............................................................................................................92
FlashPointTemperature ..........................................................................................................92
FlashPointStatus .....................................................................................................................92
AutoIgnitionTemperature ......................................................................................................92
AutoIgnitionTemperatureStatus...........................................................................................92
PermissibleExposureLimitOSHAppm.................................................................................92
PermissibleExposureLimitOSHAmgm3 .............................................................................92
RecommendedExposureLimitNIOSHppm.........................................................................93
RecommendedExposureLimitNIOSHmgm3......................................................................93
ImmediatelyDangerousToLifeHealthppm..........................................................................93
ImmediatelyDangerousToLifeHealthmgm3.......................................................................93
EnthalpyOfCombustionAt298 ..............................................................................................93
EnthalpyOfCombustionState................................................................................................93
CASN........................................................................................................................................93
RadiusofGyration....................................................................................................................93
SolubilityParameter................................................................................................................93
Dipole Moment .......................................................................................................................94
vanderWaalsArea....................................................................................................................94
vanderWaalsVolume ..............................................................................................................94
RefractiveIndex.......................................................................................................................94
ChemicalFamily ......................................................................................................................94
Ideal gas heat capacity calculation.......................................................................................96
Saturated Liquid Density Calculation .................................................................................96
Saturated Liquid Vapour Pressure .......................................................................................97
Enthalpy of vaporization of liquid .......................................................................................97
Surface Tension.......................................................................................................................97
Liquid Heat Capacity..............................................................................................................98
Ideal Gas Enthalpy of Formation .........................................................................................98
Ideal Gas Gibbs Free Energy of Formation........................................................................98
High Temperature Ideal Gas Heat Capacity.......................................................................99
Solid Heat Capacity ................................................................................................................99
Liquid Viscosity................................................................................................................... 100
Gas Viscosity........................................................................................................................100
Liquid Thermal Conductivity ............................................................................................ 100
Gas Thermal conductivities ...............................................................................................101
Solid Thermal Conductivities ............................................................................................ 101
Henry law data in water at fixed temperature ................................................................. 101
Solubility in water of organic compounds at a fixed temperature ...............................102
Solubility in water of organic compounds as a function of temperature .................... 102
Effect of salt concentration in hydrocarbon solubility in water................................... 102
Diffusion Coefficients in Air.............................................................................................. 103
Diffusion Coefficients in Water........................................................................................103
Liquid Thermal Expansion................................................................................................. 103
Adsorption on Activated Carbon ...................................................................................... 104
UNIFAC structure ...............................................................................................................104
Hayden-O'Connell Association Coefficient.................................................................... 107
Electric Charge ..................................................................................................................... 107
Activity Coefficient Normalization .................................................................................. 107
Octanol / Water Partition Coefficient...............................................................................107
Nomenclature........................................................................................................................................ 107

Virtual Materials Group Thermodynamic Models Contents i v

 Superscripts .......................................................................................................................... 108
Subscripts .............................................................................................................................. 109
Greek Symbols ..................................................................................................................... 109
Bibliography......................................................................................................................................... 110
Appendix A – Virtual Materials Pure Component DatabaseYaws Database............................ 113

Glossary of Terms 167

Index 169

vi i Contents Virtual Materials Group Thermodynamic Models

Copyright Notice

Copyright Notice
The copyright in this manual and its associated computer program are the property of
Virtual Materials Group, Inc. All rights reserved. Both this manual and the computer
program have been provided pursuant to a License Agreement containing restrictions
on use.
Virtual Materials Group, Inc. reserves the right to make changes to this manual or its
associated computer program without obligation to notify any person or
organization. Companies, names and data used in examples herein are fictitious
unless otherwise stated.
No part of this manual may be reproduced, transmitted, transcribed, stored in a
retrieval system, or translated into any other language, in any form or by any means,
electronic, mechanical, magnetic, optical, chemical, manual or otherwise, or
disclosed to third parties without the prior written consent of Virtual Materials
Group, Inc., 657 Hawkside Mews NW, Calgary, AB, Canada, T3G 3S1

 1999, 2000, 2001, 2002 Virtual Materials Group, Inc., All rights reserved

Virtual Materials Group Thermodynamic Models Copyright Notice i 7

Thermodynamic Models

Introduction
At the heart of Virtual Materials property package system are mathematical models
designed to represent the actual behavior of many different fluid mixtures. This
section provides brief overview of fluid phase thermodynamics, details on how new
property packages can be created by aggregation and finally details on the specifics
of each property package and calculation methods for all property packages.

Basics of Fluid Phase Thermodynamics

We basically live in a world of mixtures. From the air we breathe to the gasoline we
pump in our cars we are always dealing with mixtures. Therefore, from a practical
point of view the most important question one would like to answer is what is the
state of a mixture at a given pressure, temperature and composition. For normal
chemical processing conditions, we can ignore the effects of magnetic, electrical,
gravitational and other fields, and we can say that the system will search for the state
of maximum entropy, or lowest possible Gibbs free energy. This state is what is
usually called state of thermodynamic equilibrium that is expressed by the following
equalities:

T I = T II = ... = T np 1

P I = P II = ... = P np 2

i
I
= i
II
= ... = np
i 3

Equations 1 and 2 basically state that at equilibrium we have no tendency to heat

transfer nor displacement work, while equation 3 states that at equilibrium we do not
have any tendency to overall mass transfer. There are several good texts available to
the interested reader (Null, 1980; Prausnitz et al., 1999; Pitzer, 1995; Moore, 1972)
and review papers on using thermodynamics for process calculations (Wei and
Sadus, 2000; Agarwal et al., 2000; Carlson, 1996, Mathias and Klotz, 1994).
From a formal point of view, classical thermodynamics provides us with
relationships between pressure, volume, temperature and compositions as well as its
derivatives, but it is up to us to create models relating these variables to one another.
This modeling efforts is what is generally known as molecular thermodynamics, and
the models created using molecular thermodynamics are the core of Virtual
Materials.

8 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

Fugacities and Standard States
Usually equation 3 is replaced by an equivalent quantity called fugacity, created by
Lewis in the beginning of the century. Basically, fugacity represents the tendency of
a component to stay or leave a solution (fugare in Latin means escape), and can be
expressed in terms of readily measured quantities such as pressures, temperatures
and compositions. From a formal point of view, equation 3 is replaced by the
following relationship:

f i np ( )
r
fi I ( I
) = fi II ( rII ) = ... = r
np 4

From a modeling point of view it is convenient to defined the fugacity coefficient:

fi
i = 5
Pxi
And the activity coefficient:

i = i
pure
6
i

Using equations 5 and 6 we can write the equilibrium relationships in the way
normally found in textbooks:
I I
i i x P= i x P = ...
II II
i i
np np
x P
i 7
I I
i i x f i I , pure = i
II
xiII f i II , pure = ... = i
np np np , pure
x f
i i 8

Note that the activity coefficient defined by equation 6 is pressure dependent,

contrary to what you would normally infer from skimming the literature. We will
talk about this further down.

Also note that activity coefficients can also be used to describe any phase, including
the vapor phase. This has not found any significant practical application.

Fugacity coefficients in turn are related to pressure, volume and temperature and
composition by the following equation:

∞
 ∂P  RT 
RT ln = ∫   − dV − RT ln Z 9
∂n i
i
V   T , n j ≠i V 
 
With:

PV
Z= 10
RT
Equations of state such as Soave-Redlich-Kwong and Peng-Robinson can be used for
the calculation of fugacity coefficients for the liquid and vapor phase and therefore
they provide a compact way for the calculation of thermodynamic equilibrium.
Before the development of advanced mixing rules for equations of state, simple
equations of state frequently proved inadequate for modeling solutions with strong
interactions in the liquid phase, such as aqueous mixtures of polar compounds. In
those cases, Equation 7 is used for modeling the gas phase while Equation 8 is used
for modeling the liquid phase.

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 9

 Traditionally, activity coefficient models are pressure independent, and usually its
values are really making reference to a pressure adequately small. Since they are
mainly used for modeling aqueous chemical processes where the liquid non-
idealities are large and pressures are relatively modest, the pressure effect on the
activity coefficients can usually be neglected. Nevertheless, we note that the
following rigorous thermodynamic relationship holds:
P l
vi
∫ RT dP
i
P
= Pr ef
i e Pr ef
11

It is common practice to assume that the partial molar volume of component i and
the molar volume of component i are identical, and independent of composition and
pressure.

Note that the assumption of composition independence for the partial molar volume
is clearly incorrect, albeit normally used. This assumption has serious consequences
at conditions close to the critical point of the mixture. Fortunately this inaccuracy is
usually immaterial for low-pressure vapor-liquid calculations.

Using the definition of fugacity coefficient provided by equations 5 and 7 we can

calculate the fugacity of component i pure at system T and pressure P:
Pr ef
vi
∫ RT
dP
fi pure
=P i
sat sat
i e Psat,i
12

Therefore, by combining equations 11 and 12 and dropping the activity coefficient

superscripts we have:
P
vi
∫ RT dP
f i = i xi Pi sat i
sat
e Psat, i
13

Equation 13 is usually applied to the liquid phase, and diverse fugacity coefficient
models give rise to diverse expressions for the saturation fugacity coefficient. The
term:
P
vi
∫ RT dP
POYi = e Psat,i
14

Is usually known as the Poynting factor.

One important detail hidden in equation 13 is that we are assuming we know how to
calculate vapor pressures at any temperature. This assumption is usually called Rault
Law Standard State and is applicable for substances, which can be condensed at
conditions of interest.
Albeit for normal chemical at ordinary temperatures this is not a problem, the vapor
pressure of common gases such as oxygen and nitrogen is not defined at normal
processing conditions because these components are well above their critical points
and direct extrapolation of their vapor pressures is meaningless. For this type of
compounds a different approach is necessary, and a common solution is the use of
Henry law, expressed as:

f i = Himix xi 15

Where H is the Henry law coefficient, which in turn is a function of temperature,

pressure and composition. This assumption is usually called Henry Law Standard
State. A complete discussion on Henry law is beyond the objective of this chapter,

10 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 for more details please consult Carroll (Carroll, 1991, 1992, 1993, 1999). For our
purposes, we define the temperature dependency of the Henry law coefficient as:

Aisolvent
ln H isolvent = + Bsolvent
i lnT + C solvent
i T + D solvent
i 16
T
Note that the Henry coefficients are dependent on the solvent, and equation 16 holds
for a binary mixture.
nc
ln H imix = ∑x j
j =1, i ≠ inert
ln H ij 17

Components with undefined vapor pressure at normal process conditions are

normally called inerts or non-condensables.

Note that contrary to what one finds for condensable components, the standard state
fugacity is a function of the solvents present in the mixture, and is not a pure
component property.

Thermal Calculations
Thermodynamic equilibrium defines the state of a fluid. Nevertheless, knowledge of
enthalpies, entropies and heat capacities is fundamental for the modeling of
equipment and energy balances. These quantities are defined using rigorous
relationships reproduced below

  ∂P  V
 ∂P  
H = H + ∫ T 
0
 +V   dV 18
∞  ∂T  V , ni  ∂V  T , ni 

 ∂P 
V
R
S = S + ∫   −  dV + R ln Z
0
19
∞ ∂T  V , ni V 

 ∂P 
2

T 
V
∂ P
2
 ∂T V
C p = C p + T ∫  2  dV −
0
−R 20
∞
∂T V  ∂P 
 
 ∂V  T
Therefore, with model and ideal gas heat capacities all thermal properties of interest
can be calculated.
Related physical properties are calculated according to the following definitions:
G = H − TS
U = H − pV
A = U − TS

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 11

Transport Properties
Thermodynamics provides important information for the calculation of transport
properties, but no simple fundamental relationships are available. Specifics are
discussed for models used in each property package.

Choosing Thermodynamic Models

The proper choice of thermodynamic models is the most important step you will take
for the correct modeling your system. The tree diagram below shows some basic
decisions based on generic information about the system you are modeling.
Get used to ask yourself questions about the process your are going to model. For
example, are you looking at a hydrocarbon system? Do you have polar substances in
the process? What are the pressures and temperatures of interest? Do I have
carboxylic acids present?

12 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Hydrocarbon Processing
Hydrocarbon processing covers a wide range of process conditions from near
vacuum up to pressures well above 20000 kPa. Also, hydrocarbon processing may
involve highly polar substances such as water, methanol and glycols.

Processes without polar substances

Some hydrocarbon processes do not involve polar substances, such as Styrene purification and
ethane/ethylene or propane/propylene separations. In those cases, vapor pressures and relative
volatilities are of fundamental importance for proper modeling, and the decision on using a
property package over another is dependent on pressure and vapor pressure prediction.
Usually simple cubic equations of state (REFINERY-SRK, SRK, PR, APR) will not be
adequate for vacuum distillation of chemicals such as styrene because the low temperature
vapor prediction from these models is not accurate enough. Many times this inadequacy
manifests itself as badly predicted reflux rates in distillation towers, which have specifications
in composition. For processes at 1 atm and above usually APR will provide reasonable vapor
pressure predictions. Please note that for high-pressure superfractionation such as
propane/propylene splitting results are sensitive to interaction parameters used.

Note that isomer separations are usually problematic, and it is recommended that a check on
Virtual Materials vapor pressure prediction be performed on each isomer (Agarwal et al,
2000).

Natural Gas Processing

Natural gas processes are conveniently modeled using APR. APR incorporates
special correlations for water and polar compounds normally found in natural gas
processing as well as estimates for water solubility in hydrocarbons. Also, APR has
consistent densities for the gas and liquid phases and allows smooth property
calculations across the mixture critical point.

Refinery
Refinery processes are conveniently modeled using APR or REFINERY-SRK. Both
models include special correlations for modeling hydrogen. APR will provide more
accurate density predictions than REFINERY-SRK.

Environmental Alert: If you are performing calculations for environmental impact

studies or related applications, you should be aware that, while the prediction of
water in the hydrocarbon phase using APR or REFINERY-SRK is reasonable, the
prediction of hydrocarbon in the water phase is poor and should not be used for
process calculations.

Chemicals
The basic question on chemical processing is the pressure you are interested at, as it
will determine if an equation of state or activity coefficient model will be necessary.

High Pressure
If vapor-liquid equilibrium is important, GE-PR is usually the best choice.

Association Alert: If your system contain carboxylic acids at high pressure then GE-
PR is not adequate and you should use an activity coefficient model with Hayden-

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 13

 O'Connell for the vapor phase. This should be adequate for pressures corresponding
to up to 50% of the mixture critical density.

If your model has low pressure distillation and high pressure intermediate equipment
(for example compressors and reactors), a good model can be created by using SRK,
REFINERY-SRK, PR, APR for the gas phase and Wilson, NRTL or UNIQUAC for
the liquid phase. The RK model is provided for compatibility with older calculations,
and should not be used for new calculations as it is significantly less accurate than
the more modern SRK and PR equations. See the methods AddAggregatePkgFromId
and AddAggregatePkgFromName for more details.

If you are performing initial design work, and you have little or no information about
the mixture of interest, a useful method is PSRK (predictive SRK). It combines a
modification of the SRK equation of state designed to accurately model the vapor
pressure of polar and non-polar substances and the UNIFAC method, with specially
determined atomic groups for common industrial gases. It can be used for low and
high-pressure conditions.

Low Pressure
Low-pressure equilibrium calculations are usually complex due to large polar
interactions between chemicals in the liquid phase and sometimes we will find truly
anomalous behavior in the gas phase when carboxylic acids are present
Carboxylic Acids Are Present
In this case the use of the Hayden-O'Connell model for the gas phase is essential.
Failure of doing so will result in wrong phase equilibrium and physical properties
such as gas density. Usually activity coefficient models such as Wilson, NRTL or
UNIQUAC will work well.
Systems That may phase split
If your mixture can phase split (for example, it contains water and hydrocarbons or
heavy alcohols) and no carboxylic acids usually NRTL and UNIQUAC will be
adequate with ideal gas law for the gas phase. If you have carboxylic acids make
sure you use Hayden-O'Connell for the gas phase
Systems that do not phase split
Usually the best model for the liquid phase for systems which do not phase split is
Wilson, with ideal gas for the gas phase (or Hayden-O'Connell if the system has
carboxylic acids).

Reference Definitions

Enthalpy
Ideal gas enthalpy equal to zero at 101.325 kPa and 0 K

Entropy
Ideal gas entropy equal to zero at 101.325 kPa and 1 K

14 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Helmholtz Energy Departure
The reference state for the Helmholtz energy is the ideal gas volume at system
pressure and temperature.

Suggested Aggregations
Virtual Materials property packages can be combined in a very large number of
ways. Nevertheless, for practical applications only a relatively small subset of
aggregations is necessary to emulate the functionality normally found in process
calculation software.

Complete Packages
The following packages contain information to perform all phase, thermal and
transport calculations:
Activity Coefficient Models with Ideal Gas Phase
IdealLiquid/Ideal/HC
Margules/Ideal/HC
Margules4/Ideal/HC
MargulesSour
vanLaar/Ideal/HC
Wilson/Ideal/HC
TKWilson/Ideal/HC
NRTL/Ideal/HC
UNIQUAC/Ideal/HC
Chao-Seader
Grayson-Streed

Equations of State
RK
SRK
Refinery-SRK
PSRK
ZSRK
Peng-Robinson
Advanced Peng-Robinson
Ge-Peng-Robinson
NGL Peng-Robinson
Steam95

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 15

 Specialty Packages
UREA++
SULFURIC++
MargulesSour
FATTY++

Partial Packages
The following packages contain information for specific phase calculations or for
calculations of a few specialized physical properties.
Equations of State for Gas Phase Only
HaydenOConnell

Model for Solid Phase Only

SimpleSolid

Empirical Physical / Transport Models for Gas/Liquid Phases

YawsPhysical
YawsThermal

Creating A Property Package Selection

The actual implementation of a property package selection interface will depend on
the type of application you are creating. For example, if you are creating a very
specific application you may choose to pre-select the property package and do not
allow the user to select an alternate property package. In this section we offer a series
of suggestions for aggregation based on common needs from the process simulation
industry. Please keep in mind that you will be able to create better selections based
on the specifics of your application.
Main Level
1. Equations of State
2. Activity Coefficient
3. Specialty Packages

Secondary Level – Equations of State

1. RK
2. SRK
3. REFINERY-SRK
4. PSRK
5. ZSRK
6. PR
7. APR

16 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 8. GE-PR
Secondary Level – Activity Coefficient Selection
1. Margules
2. Margules4
3. van Laar
4. Wilson
5. TK-Wilson
6. NRTL
7. UNIQUAC
Secondary Level – Gas Phase Model for Activity Coefficients
1. RK
2. SRK
3. REFINERY-SRK
4. PR
5. APR
6. Virial

Secondary Level – Specialty Packages

1. Urea++
2. SULFURIC++
3. SOUR++
4. FATTY++

Using this suggested division of model types a character or graphical user interface
can be easily created as shown below:

In this simple interface created using Visual Basic, the two lists on the left are made
visible if the Activity Coefficient button is clicked on, and the gas and liquid phase
lists are created according to the lists described above. Then, with the user selection
for gas and liquid phase the appropriate aggregation is done. For example, for the

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 17

 combination above we would be creating the property package using the following
aggregation command:
…
char s[256];
strcpy(s, "SRK Margules/Ideal/HC");
SeaAddAggregatePkgFromName (s, &pkgNumber, &retCode);
…

Activity Coefficient Models

This section explains in detail the activity coefficient models available with Virtual
Materials.

Introduction
Virtual Materials Property Package supports all commonly used activity coefficient
methods. It also properly handles non-condensable gases as well as estimation of
missing interaction parameters.

Liquid Phase Modeling Using Activity Coefficient

Models
The liquid phase is modeled from a thermodynamic equilibrium point of view using
the following equation:

i
l
xi = i
v
yi 21

The fugacity coefficients for the gas phase are calculated based on the
thermodynamic model chosen for the gas phase. The fugacity coefficients for the
liquid phase are calculated based on the definition of fugacity:

i
l
xi P = i xi f i ol 22

Therefore the fugacity coefficient for the liquid phase is given by:

f i ol
i
l
= i
23
P

Gas Phase Modeling Using Activity Coefficient

Models
The gas phase model you have specified determines the equilibrium behavior of the
gas phase. The following gas phase models are available:
1. Ideal Gas
2. Redlich-Kwong
3. Soave-Redlich-Kwong
4. Soave-Redlich-Kwong-API
5. Peng-Robinson
6. Advanced Peng-Robinson
7. Hayden-O'Connell

18 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 For example, if you choose the property package vanLaar/Ideal/HC the liquid
phase model for the activity coefficient is van Laar while the gas phase model is
ideal gas.

Liquid Phase Standard State Fugacity

The standard state fugacity for condensable components is calculated using the
following formula:

f i ol = i
sat
Poyi Pvi 24

The Poynting correction is approximated by using the pure component molar volume
at 25 C instead of using the partial molar volume of component i in the mixture:

 v l ( P − Pvi ) 
Poyi = exp  i  25
 RT 
For non-condensable components the standard state fugacity is calculated using
Henry constants:

f i ol = H imix 26

ln H imix = ∑x ln H ij
j
j =1 , j ≠ NonCond
27

Liquid Phase Activity Coefficients

The activity coefficient for non-condensable components is set to 1. The activity
coefficients for condensable components are calculated using the models described
below. Comprehensive discussions on the relative merits of each activity coefficient
models can be found in Walas (1985), Reid et al. (1987) and Prausnitz et al. (1999).

Margules
bij
Aij = aij + + c ij ln T 28
T
nc
Ai = ∑ Aij x j 29
j =1

nc
Ri = ∑ A ji x j 30
j =1

ln i = (1 − x i )[ Ai + 2(Ri − Ai )x i ] 31

Margules 4 – Four Suffix Margules

Virtual Materials uses the 4 suffix Margules equation as defined by Wohl (1946).
bij
Aij = aij + + c ij ln T 31a
T

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 19

 nc
1
Ai = ∑ x A
(1 − xi ) j=1 j ij
31b

1 nc
(1 − xi ) ∑
Bi = x j A ji 31c
j =1

nc
1
(1 − x i ) ∑
Di = x j Dij 31d
j =1

Dij = D ji 31e

ln i
2
[
= (1 − xi ) Ai + 2 xi ( Bi − Ai − Di ) + 3Di x i2 ] 31f

van Laar
The van Laar equation used by Virtual Materials is identical to the one used by
Monsanto with the N coefficient set to 1 (Null, 1980)
bij
Aij = aij + + c ij ln T 32
T
Dij = D ji = d ij 33

nc

∑A x
i =1, i ≠ j
ij j

Ai =
(1 − xi )
34

nc

∑A
i =1, i ≠ j
ji xj
Bi =
(1 − xi )
35

nc

∑D
i =1,i ≠ j
ij xj
Di =
(1 − xi )
36

Ai x i
Zi =
Ai x i + Bi (1 − xi )
37

  Ai Bi  2 
= Ai (1 − Z i2 )1 + 2Z i 

ln − 1 + D i  Z i2 − Z i   38
 3  
i
  Ai Bi 

Wilson
bij
Aij = aij + + c ij ln T 39
T

20 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 v lj
Λ ij = exp ( Aij ) 40
v il
The molar volumes for components i and j are calculated based on the component
molecular weight and liquid density at 25 C. No temperature dependency is assumed.

 nc  nc
x Λ
ln i = − ln  ∑ x j Λ ij  + 1 − ∑ nc k ki 41
 j=1  k =1
∑ x j Λ kj j =1

NRTL
bij
Aij = aij + + c ij ln T 42
T
ij = ji = d ij = d ji 43

ij = Aij 44

ln Gij = − ij ij 45

 
nc nc
∑ ji G ji x j nc x j G ij 
 ∑x k G kj 
kj
ln =−
j =1
+ ∑ nc − k =1nc  46
i nc  ij

∑G
j =1
ji xj j =1
∑
k =1
G kj x k 

∑k =1
xk G kj 


UNIQUAC
bij
Aij = aij + + c ij ln T 47
T
ln ij = Aij 48

ri xi
i = nc
49
∑r x
j =1
j j

qi x i
i = nc
50
∑q
j =1
j xj

li =
Z
(ri − qi ) − (ri − 1) 51
2
Z = 10 52
nc
Z
ln c
i = ln i
xi
+ q ln
2 i
i
+ li −
xi
i
∑x l
j =1
j j 53
i

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 21

  nc  nc
ln r
i = − qi ln  ∑ j

ji  + q i − q i ∑ nc
j ij
54
 j =1  j =1

k =1
∑ k kj
ln i = ln c
i + ln i
r
55

Tsuboka-Katayama-Wilson (TKWilson) (Tsuboka and

Katayama, 1975)
bij
Aij = aij + + c ij ln T 56
T
v lj
Λ ij = exp ( Aij ) 57
v il

 nc  nc x Λ  nc v lj  nc vil / v lj
ln = − ln  ∑ x j Λ ij  − ∑ nc k ki + ln  ∑ x j l  + ∑ x k
i
 j =1 v i  k =1 nc v l x
 j=1  k =1
∑ x j Λ kj
 
∑
j j
l
j =1 j =1 v k
58
The molar volumes for components i and j are calculated based on the component
molecular weight and liquid density at 25 C. No temperature dependency is assumed.

Understanding Literature Interaction Parameters

You may be able to find interaction parameters for systems of interest in the open
literature. Although the thermodynamic models are identical in their basic
characteristics, they differ slightly on the significance of interaction parameters,
temperature dependencies and pure component properties.

Interaction Parameters are not written in stone

When reading interaction parameters from the literature you should keep them within
context. Since they are empirical quantities, their values are dependent on the data
used for they determination, as well as underlining pure component data. Of
fundamental importance is a check between the vapor pressure used in the original
work and the vapor pressures used by Virtual Materials. For some models, such as
Wilson, TK-Wilson and UNIQUAC it is also important to check pure component
parameters to ensure that the interaction parameters you get from the literature will
actually predict the phase behavior you expect. If you are using Virtual Materials
Interactions++ interaction database the interaction parameters are already stored
using Virtual Materials conventions and no additional work is required.

Interaction parameter units

Usually interaction parameters are reported in energy / mol units, specially calories /
mol. This comes from the interaction parameters being related to a Boltzmann factor
commonly found in statistical mechanics. In order to save unnecessary calculations,
Virtual Materials recast the interaction parameters, and care should be exercised
when using literature data. The conversions are described in the next item.

22 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Parameter a ij bij cij dij
Unit adimensional K adimensional adimensional

Converting interaction parameters

One of the most common databases of interaction parameters is produced by
DECHEMA (Gmehling and Onken, 1977). Therefore, it is useful to have a simple
procedure to convert interaction parameters from the DECHEMA data collection
into Virtual Materials format. Most of DECHEMA’s interaction parameters are
published in a temperature independent format. Nevertheless, some binaries have
temperature dependency calculated, expressed using the formula below:

Aij' = Aij + Bij T 59

Margules or Margules4
a ij = Aij
60
a ji = A ji

bij = b ji = c ij = c ji = 0 61

van Laar
a ij = Aij
62
a ji = A ji

bij = b ji = c ij = c ji = d ij = d ji = 0 63

Wilson
Bij
a ij = −
R
B ji
a ji = −
R
64
Aij
bij = −
R
A ji
b ji = −
R
c ij = c ji = 0 65

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 23

 NRTL
Bij
a ij =
R
B ji
a ji =
R
66
Aij
bij =
R
A ji
b ji =
R
c ij = c ji = 0 67

d ij = d ji = ij 68

UNIQUAC
Bij
a ij = −
R
B ji
a ji = −
R
69
Aij
bij = −
R
A ji
b ji = −
R
c ij = c ji = 0 70

Sanity Check: Interaction parameters are a function of vapor pressures. If you are
using literature interaction parameters make sure the vapor pressures are
compatible. If you fail in checking this detail your results may be incorrect.

Understanding Virtual Materials Matrix Notation

Virtual Materials uses the concept of a block matrix for carrying interaction
parameter information for all of its models. Imagine that you have the matrices for
the a ij , bij , etc stacked one on top of the other. This “block” of matrices is what is
actually carried into the thermodynamic models. Each of the matrices making up a
block is called a pane in the Virtual Materials nomenclature. The panes are
numbered from 0, and they correspond to aij , bij and so on. This is summarized in the
table below.

24 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Interaction Parameter Matrix Corresponding Pane Index
aij 0
bij 1
cij 2
dij 3

Understanding Interaction Parameter Access

Virtual Materials support multiple properties, each being allowed to carry its own
interaction parameter matrix. Therefore you will need to provide the proper name of
the interaction parameter matrix to access values in your specific property package.
The table below summarizes the interaction parameter matrix names and number of
panes.
Model Matrix name Number of Panes
Margules/Ideal SeaStdMargules 3
Margules4/Ideal SeaStdMargules4 4
MargulesSOUR VMGMargulesSour 3
van Laar/Ideal SeaStdvanLaar 4
Wilson/Ideal SeaStdWilson 3
NRTL/Ideal SeaStdNRTL 4
UNIQUAC/Ideal SeaStdUNIQUAC 3
TKWilson/Ideal SeaStdTKWilson 3

Non Condensable Components

Non condensable components are modeled using Henry’s law. Virtual Materials has
built in values for several important industrial gases in water at low pressure based
on values reported by the American Petroleum Institute (API, 1992). The complete
list of non-condensable components is shown in the table below.
Virtual Materials Non-Condensable Components for Activity
Coefficient Based Models
Methane
Ethane
Ethylene
Acetylene
Hydrogen
Helium
Argon
Nitrogen
Oxygen

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 25

 Nitric Oxide
Carbon Monoxide
Carbon Dioxide
Hydrogen Sulfide
Nitrous Oxide
Neon
Krypton
Xenon
Sulfur Dioxide
Chlorine
Bromine
Iodine
Ammonia

Comments on activity coefficient models

Truly comprehensive assessments of activity coefficient models is very much
dependent on the underlining database of VLE data as well as the quality of the
vapor pressure data and for some models the quality of other pure component
properties. To complicate the matter further, results are dependent on the objective
function types used for the data regression. What follows are some generic
suggestions on the use of activity coefficient models based on experience. They
should be taken in context, and exceptions are always possible.

Margules
The oldest activity coefficient model (1895) is a very simple yet flexible model for
the representation of activity coefficients.

Advantages
• Can represent maximum and minimum in activity coefficient curves
versus composition
• Binary interaction parameters correspond to infinite dilution activity
coefficients
• Can be used to model VLE and LLE

Disadvantages
• Empirical extension to multicomponent mixtures

Margules4
Extension of Margules equation by Wohl (1946) with more flexible composition
dependency on activity coefficient.

26 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Advantages
• Can represent maximum and minimum in activity coefficient curves
versus composition.
• Can be used to model VLE and LLE

Disadvantages
• Empirical extension to multicomponent mixtures

MargulesSOUR
The MargulesSOUR property package combines the flexibility of the Margules
property package with the chemical reactions happening in liquid phase when CO2,
H2S and NH3 are present in the system. MargulesSOUR also contains tuned
interaction parameters for Urea and Water and can be used for modeling the
behavior of low pressure Urea production processes.

Chemical Basis
MargulesSOUR is an extension of the API's original sour method (API, 1978)
allowing for multicomponent calculations outside the component set originally
defined by API. MargulesSOUR allows the user to include light gases such as
hydrogen and methane into the calculations as well as heavier hydrocarbons, and
consequently the model can predict multiphase equilibrium, important for synthetic
fuels and refinery applications.
The following liquid phase chemical reactions are taken into account when using
MargulesSOUR:
H 2 S ⇔ HS − + H +
HCO3− + NH 3 ⇔ H 2 NCOO − + H 2 O
CO2 + H 2O ⇔ HCO3− + H +
HCO3− ⇔ CO3− − + H +
NH 3 + H + ⇔ NH 4+
H 2 S ⇔ HS − + H +
HS − ⇔ S −− + H +
H 2 O ⇔ OH − + H +

Advantages
• Same as original Margules plus.
• Accurate modeling of low pressure sour systems with Urea present
• Can be used to model VLE and LLE found in synthetic fuels
processing

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 27

 Disadvantages
• Same as Margules

Boiler Plate
MargulesSOUR was extensively validated against experimental data as summarized
in the table below. The system is always assumed aqueous.

Compound Temperature API MargulesSOUR

Range, C
Avg. Error % Avg. Error %
Ammonia 20 to 140 24 18.9
Carbon Dioxide 20 to 120 17 22.5
Hydrogen Sulfide 20 to 185 18 14.5
Urea 40 to 89.9 1.8 (bubble
pressure)

A complete validation for this property package can be obtained from Virtual
Materials Group by requesting Technical Bulletin 057 (VMG, 2001)

This model is not recommended for ammonia concentrations in the liquid phase
above approximately 30 mole %.

Reactions are NOT taken into account if the water concentration in the liquid phase
is less than 50 mole %.

Reactions are NOT taken into account if the component list does not include mole
fractions of NH3, or CO2 or H2S equal or larger than 1.0e-12.

Urea is modeled as a very low volatility compound, and the user should avoid bubble
pressure or bubble temperature calculations using pure Urea.

van Laar
Originally created by van Laar in 1910 based on the van der Waals equation. The
original van der Waals equation does not provide a reliable model for liquids, and
therefore the model generated using parameters based on van der Waals theory are
unreliable. Therefore the mathematical structure of van Laar's equation is preserved
but the parameters are determined from experimental data.

Advantages
• Success reported by Monsanto (Null, 1980) in using the equation for
process simulation.
• Binary interaction parameters correspond to infinite dilution activity
coefficients.
• Can be used to model VLE and LLE

28 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 • Specially suited for modeling alcohol / hydrocarbon systems

Disadvantages
• Maximum or minimum in activity coefficients versus composition can
not be predicted for binary systems.
• Walas (1985) reports poor fits for the water / 3-hydroxy-2-butanone
system when infinite dilution activity coefficients are used directly in
the van Laar equation using Null's modification, which corresponds to
the model used by Virtual Materials.
• Usually the poorest liquid model for alcohol / hydrocarbon systems

Wilson
The Wilson equation provides a simple, semi-theoretical framework for the
correlation of VLE data. The basis of the equation is the idea that liquids exist with
microstructures inside, where relative concentrations of molecules are determined by
their respective energies of interaction. This idea is usually known as the "local
composition" model and is the basis for the more modern activity coefficient models.

Advantages
• Good representation of activity coefficient behavior for polar and non-
polar mixtures, usually superior to other models.
• Simple extension for multicomponent mixtures

Disadvantages
• Can not represent liquid-liquid behavior

TK-Wilson
Same advantages as Wilson, with the additional advantage of being able to represent
liquid-liquid behavior.

Disadvantages
• Interaction parameters determined for the Wilson equation can not be
directly used in the TK-Wilson equation.

Tip
The interaction parameters determined for the Wilson equation can not be
directly used in the TK-Wilson equation. Nevertheless, a simple procedure
for converting Wilson interaction parameters into TK-Wilson interaction
parameters can be constructed using infinite dilution activity coefficients
(Walas, 1985):

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 29

 ∞ v1l v1l
1 − ln Λ 12 − Λ 21 = ln 1 + ln + 1 −
v2l v l2
71
vl vl
1 − ln Λ 21 − Λ12 = ln ∞
2 + ln 2l + 1 − 2l
v1 v1
where the infinite dilution activity coefficients come from the Wilson
equation.

NRTL
The NRTL model was basically developed to offer a solution to Wilson's original
equation inability to represent liquid-liquid equilibrium.

Advantages
• Capable of representing VLE and LLE
• Usually of comparable accuracy to Wilson and superior to other models
for aqueous / organic systems
• Simple extension to multicomponent systems

Disadvantages
• Need 3 parameters per binary pair
• Has a tendency to predict liquid-liquid phase split when none occurs in
reality.

Tip
Many times the non-random term for NRTL ( ij ) can be set based on the
chemical characteristics of the binary. Renon and Prausnitz (1968)
recommend the following values:

Type 1 - deviations from ideality are relatively

small
• hydrocarbons and carbon tetrachloride (paraffins and fluorocarbons are
exceptions)
• non-polar and polar non-associated liquids (hydrocarbon / ketone,
carbon tetrachloride / nitroethane)
• mixtures of polar liquids (acetone / chloroform, acetone / methyl
acetate, chloroform / dioxane, ethanol / water)

Recommended ij = 0.3

30 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Type 2 – Saturated Hydrocarbons with polar non-
associated liquids (n-hexane / acetone, isooctane /
nitroethane)
Recommended ij = 0.2

Type 3 – Saturated hydrocarbons and homologue

fluorocarbons (n-hexane / perfluoro-n-hexane)
Recommended ij = 0.4

Type 4 – Strongly self-associating substance with

non-polar substance (alcohol / hydrocarbon,
alcohol / carbon tetrachloride)
Recommended ij = 0.47

Type 5 – Polar substances with carbon

tetrachloride (acetonitrile or nitromethane with
carbon tetrachloride)1
Recommended ij = 0.47

Type 6 – Water and polar, non-associating

substance (acetone or dioxane with water)2
Recommended ij = 0.3

Type 7 – Water and polar, self associating

3
substance (butyl-glycol or pyridine with water)
Recommended ij = 0.47

1
Based on small number of binary systems
2
Based on small number of binary systems
3
Based on small number of binary systems

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 31

 UNIQUAC
Developed after NRTL, the model has the same basic characteristics as NRTL with
just two interaction parameters per binary pair.

Advantages
• Takes into account differences in size and shape and in principle can
be applied to mixtures with components of widely different molecular
sizes.
• Applicable to VLE and LLE
• Binary parameters are usually well behaved from a multicomponent,
multiphase flash calculation point of view.
• Basis for UNIFAC method

Disadvantages
• Need two pure component parameters, van der Waals area and volume.
• Not as good as Wilson or NRTL in fitting experimental data.

Relative performance of activity coefficient models

Walas (1985) provides a useful guide for the "best" activity coefficient model
depending on the type of mixtures of interest.

Aqueous Organics
Aqueous Organics

0.45
0.4
0.35
0.3
0.25
0.2
0.15
0.1
0.05
0
Margules van Laar Wilson NRTL UNIQUAC
Model

32 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Alcohols
Alcohols

0.45
0.4
0.35
0.3
0.25
0.2
0.15
0.1
0.05
0
Margules van Laar Wilson NRTL UNIQUAC
Model

Alcohols and Phenols

Alcohols and phenols

0.4
0.35

0.3
0.25
0.2
0.15
0.1
0.05
0
Margules van Laar Wilson NRTL UNIQUAC
Model

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 33

 Alcohols, ketones and ethers
Alcohols, ketones and ethers

0.3

0.25

0.2

0.15

0.1

0.05

0
Margules van Laar Wilson NRTL UNIQUAC
Model

C4-C6 hydrocarbons
C4-C6 hydrocarbons

0.4
0.35
0.3
0.25
0.2
0.15
0.1
0.05
0
Margules van Laar Wilson NRTL UNIQUAC
Model

34 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 C7-C18 hydrocarbons
C7-C18 hydrocarbons

0.3

0.25

0.2

0.15

0.1

0.05

0
Margules van Laar Wilson NRTL UNIQUAC
Model

Aromatics
Aromatics

0.3

0.25

0.2

0.15

0.1

0.05

0
Margules van Laar Wilson NRTL UNIQUAC
Model

Summary
System Type Best Model
Aqueous Organics NRTL
Alcohols Wilson
Alcohols and Phenols Wilson
Alcohols, ketones, ethers Margules
C4-C6 Hydrocarbons Wilson
C7-C18 Hydrocarbons Wilson
Aromatics Margules

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 35

 Understanding Virtual Materials UNIFAC
When using activity coefficient models , interaction parameters are fundamental for
a good description of phase equilibria. When Virtual Materials detect that a binary
pair does not have interaction parameters, it will attempt to estimate the interaction
parameters using the UNIFAC method.

Handling of interaction parameters for activity

coefficient models
Activity coefficient models are dependent on interaction parameters to provide
reasonable predictions for VLE. Usually the interaction parameters are determined
based on experimental data, such as in VMG's Interactions++ database.
Nevertheless, many times interaction parameters for mixtures of interest will not be
available. In this case, if the components have a chemical structure which can be
represented by the UNIFAC method (Fredenslund et al., 1977), approximate activity
coefficient curves for the binaries can be calculated, and from that information
interaction parameters specific for each liquid phase model can be calculated.

The UNIFAC Method

The definitive reference on the basics of the UNIFAC method is the book by
Fredenslund et al. (1977). Several revisions on UNIFAC have appeared, with the
most recent published by Hansen et al. (1991).
The basic idea behind UNIFAC is that molecules are made up of atomic groups, and
when in liquid solution the interactions between molecules can be calculated as the
sum of interactions between the atomic groups, which make up the molecules.
UNIFAC uses the UNIQUAC model (Abrams and Prausnitz, 1975) as the model for
the liquid phase behavior.

Assumption 1
The logarithm of the activity coefficient is assumed to be the sum of two
contributions:
Combinatorial given by the differences in size and shape between the molecules
in the mixture
Residual given by the energy interactions between the molecules in the
mixture
This is essentially the UNIQUAC model, and the logarithm of the activity coefficient
can then be written as Equation 72:

ln i = ln i
c
+ ln r
i 72

Assumption 2
The residual part of the activity coefficient is modeled by group contribution, which
is assumed to be the sum of individual contributions of each solute group in the
solution less the sum of individual contributions in the pure component
(normalization necessary to guarantee unit activity coefficients for pure
components). This is represented by equation 2:

36 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 [ln Γ ]
k
(i )
ln r
i = ∑
groups
k k − ln Γk(i ) 73

where the summation is extended over all groups in the mixture. Γk is the residual
(i)
activity coefficient of group k in the mixture, and Γk is the activity coefficient of
group k in a mixture of groups corresponding to pure component i.

Assumption 3
The individual group contributions in any mixture containing atomic groups are
assumed to be a function of group concentration and temperature only.

UNIFAC Application
The UNIFAC method is a useful tool to get VLE calculations off the ground quickly,
and it provides accurate estimations for many industrially important applications.
Nevertheless, it is not a replacement for experimental data, and should never be
treated as such. For example, it is not possible to test for a priori accuracy when
using UNIFAC. Usually, if you are exploring a new process or idea it is useful to
use UNIFAC to perform preliminary screenings, but if you are serious about design
and your thermodynamic model had UNIFAC estimated interaction parameters a
critical review of the results is fundamental, and likely you will need to find the
necessary data in the literature or have it measured. Agarwal (Agarwal et al., 2000)
provide detailed guidelines on how to access VLE models and estimations.

VMG Implementation of UNIFAC

UNIFAC is implemented seamlessly with VMG's activity coefficient liquid models
(Margules, Margules4, van Laar, Wilson, TK-Wilson, NRTL and UNIQUAC).

When it is used ?
UNIFAC is called when interaction parameters between two molecules are missing.
If UNIFAC groups are available interaction parameters are estimated and a record of
the estimation is created.

What UNIFAC version is used ?

The interaction parameter matrix and atomic group R and Q are from Hansen
(Hansen et al., 1991)

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 37

 How is it used ?
Virtual Materials detect that interaction parameters between two of the molecules
you have chosen to use in calculations had no available interaction parameters.
Virtual Materials check for available UNIFAC structure for the molecules making up
the binary. If UNIFAC structures are not available interaction parameters are set to
zero.
If structures are available for both components, Virtual Materials will generate two
activity coefficient curves at 298.15 K and compositions ranging from 0.001 to 0.999
mole fraction of component 1. This is shown in the figure below:

UNIFAC Generated Activity Coefficients - Ethanol /

Benzene at 298.15 K

2.50E+00

2.00E+00

1.50E+00
lnG1
lnG2
1.00E+00

5.00E-01

0.00E+00
0.00 0.20 0.40 0.60 0.80 1.00
Ethanol Mole Fraction

With the activity coefficient curves the interaction parameters for the actual
thermodynamic model of interest can be generated. In the example below the
interaction parameters correspond to Virtual Materials Margules:

Margules Fit of UNIFAC Generated Activity Coefficients

2.50E+00

2.00E+00

1.50E+00 lnG1
lnG2
Marg-1
1.00E+00
Marg-2

5.00E-01

0.00E+00
0.00 0.20 0.40 0.60 0.80 1.00
Ethanol Mole Fraction

How can I find from where my interaction

parameters are coming from ?
Use the SeaGetBinaryPairInformation method. For example, the following code
fragment will retrieve the binary activity coefficient errors when estimating

38 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 interaction parameters for the binaries ethanol / benzene, ethanol / water and benzene
/ water using NRTL as the liquid phase model:
long iIdx;
long jIdx;
long stringsize = 256;
char refinfo[257];

iIdx = 0;
jIdx = 1;
SeaGetBinaryPairInformation(&pkgNumber, "SeaStdNRTL", &iIdx, &jIdx,
&stringsize, refinfo, &retCode);
printf("\n Binary %d %d",iIdx, jIdx);
printf("\n %s", refinfo);
iIdx = 0;
jIdx = 2;
SeaGetBinaryPairInformation(&pkgNumber, "SeaStdNRTL", &iIdx, &jIdx,
&stringsize, refinfo, &retCode);
printf("\n Binary %d %d",iIdx, jIdx);
printf("\n %s", refinfo);
iIdx = 1;
jIdx = 2;
SeaGetBinaryPairInformation(&pkgNumber, "SeaStdNRTL", &iIdx, &jIdx,
&stringsize, refinfo, &retCode);
printf("\n Binary %d %d",iIdx, jIdx);
printf("\n %s", refinfo);

The print out is reproduced below:

Standard UNIFAC - Aij Tables from Revision 5 1991
avg err % (1/2) = ( 1.464 / 1.183) max err % (1/2) = ( 4.069 /
3.276) ssq = 7.34968e-003
Binary 0 2
Standard UNIFAC - Aij Tables from Revision 5 1991
avg err % (1/2) = ( 2.382 / 2.639) max err % (1/2) = ( 5.908 /
11.015) ssq = 3.05047e-002
Binary 1 2
Standard UNIFAC - Aij Tables from Revision 5 1991
avg err % (1/2) = ( 32.143 / 35.006) max err % (1/2) = ( 81.076 /
65.490) ssq = 1.09722e+001

Note the larger errors for the benzene / water binary.

Understanding the error information

Average Absolute Percent Error (avg err)
The average absolute percent error is defined as:

100 np
c
− UNIFAC

avg j = ∑
np i =1
ij ij
UNIFAC
74
ij

Note that j can be equal to component 1 or 2 in the binary.

Maximum Absolute Percent Error (max err)

The maximum absolute percent error is equal to the maximum value for component
1 and 2 based on the individual absolute percent errors:

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 39

  c
− UNIFAC

mx j = max i 100 ij ij  75
 UNIFAC

 ij 

Sum of squares (ssq)

This is the actual value of the objective function used for the determination of the
liquid model interaction parameters at convergence.

ssq = ∑∑ (ln )
2 np
c
ij − ln UNIFAC
ij 76
j =1 i =1

Number of UNIFAC points

Virtual Materials uses 11 data points with the following compositions : [0.001, 0.1,
0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, and 0.999]

Temperature for UNIFAC calculations

The activity coefficients are calculated at 298.15 K

Warnings and hints

There are two issues to keep in mind related to the activity coefficient curve fit. The
first is the accuracy of the UNIFAC generated activity coefficient curves and the
second is the ability of the chosen thermodynamic model to represent the activity
coefficient curves generated by UNIFAC. Usually simpler models such as Margules
and van Laar will not be able to reproduce the entire activity coefficient curves,
especially in the infinitely diluted region as show in the example above. Usually
Wilson, NRTL and UNIQUAC will provide fairly tight fits as illustrated below.

40 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Wilson Fit of UNIFAC Generated Activity Coefficients -
Ethanol / Benzene at 298.15 K

3.00E+00

2.50E+00

2.00E+00
lnG1
lnG2
1.50E+00
Wilson-1
Wilson-2
1.00E+00

5.00E-01

0.00E+00
0.00 0.20 0.40 0.60 0.80 1.00
Ethanol Mole Fraction

Keep in mind that mixtures which present phase splitting (for example benzene and
water) will have very large infinite dilution activity coefficients, and the chosen
Virtual Materials liquid phase model may not be able to fit the activity coefficients
for the entire concentration range, specially at the infinite dilution regions.
The assessment of the quality of UNIFAC generated activity coefficients is rather
difficult as ideally one would have to go back and compare the UNIFAC predicted
behavior against experimental data. Since UNIFAC's greatest usefulness is related to
estimating the behavior of mixtures when no data is available, there is not way of
guaranteeing a priori the accuracy of UNIFAC generated parameters. Nevertheless,
the items below offer a few pointers related to UNIFAC and its applicability. It
should be stressed that it is always recommended to replace interaction
parameters estimated using UNIFAC by interaction parameters determined
from experimental data.
The recommended temperature range for UNIFAC is between 250 to 425 K (Hansen
et al., 1991)
Conditions removed from the critical point.
Should not be applied for mixtures containing more than 10 functional groups
Detailed performance data for UNIFAC at conditions close to infinite dilution can be
found in Fredenslund et al. (1977) table 6.1
Usually UNIFAC performs best at intermediary mole fractions, removed from the
infinite dilution region.

Equations Of State
Virtual Materials has a comprehensive set of equations of state designed for process
calculations as the main property package (e.g. refinery applications, natural gas
applications) as well as to support activity coefficient models.

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 41

 Virial Equation Of State
The implementation of Hayden-O'Connell's method is based on the computer code
published by Prausnitz et al (1980), in which chemical association is handled in a
consistent fashion for multicomponent mixtures.

Basic Expressions

BP
z = 1+ 77
RT
B = ∑∑ yi y j Bij (T ) 78
i j

  P
ln i =  2∑ y j Bij − B  79
 j  RT

note that unless expressly noted in the summation symbol, all summations are done
over all apparent species.

Second Virial Coefficient Formulation

The second virial coefficient is assumed to be composed of two parts, one coming
from pure physical interactions, and another coming from "chemical" contributions,
basically related to the formation of relatively stable "compounds" in gas phase due
to strong hydrogen bonding between polar sites.

Bij = Bijfree + BijD 80

BijD = Bijmetastable + Bijbound + Bijchemical 81

The combined metastable and bound contributions are available for Lennard-Jones
and Stockmayer potentials as a function of temperature, dipole moment and
structural parameters:

∆H ij
Bijmetastable + Bijbound = boij Aij exp( ) 82
Tij*

boij = 1.26184 3
ij 83

Aij = −0.3 − 0.05 *

ij 84

42 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 ∆H ij = 1.99 + 0.2 ( )
* 2
ij 85

7243.8 i j
*
=
ij
( ij / k ) ij3 86

T
Tij* =
( ij / k )
87

The contribution coming from polar associating substances is added separately using
a similar form as the bound and metastable contribution:

  1500 
Bijchemical = boij Eij 1 − exp  ij
 88
  T 

The value of Eij is determined based on the value of the association parameter ij :

  650 
Eij = exp   − 4.27   for < 4.5 89

ij  ij / k + 300
 ij
 
  42800  
Eij = exp  
ij 
 − 4.27  for ≥ 4.5 90
 
ij / k + 22400  
ij


A non-polar and a polar part give the free part of the second virial coefficient:

B free, ij = B free, non− polar, ij + B free, polar, ij 91

 1.47 0.85 1.015 

B free, non− polar, ij = boij 0.94 − *' − *'2 + *'3  4 92
 T T T 

 3 2.1 2.1 
B free, polar, ij = − boij *'
ij  0.75 − *' + *'2 + *'3  5 93
 T T T 

The necessary parameters are calculated based on the following relationships:

4
Equation reported in Prausnitz et al (1980) is incorrect (+ sign in 1.015 coefficient)
5
Equation reported in Prausnitz et al (1980) is incorrect (0.75 instead of 0.74)

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 43

 *'
ij = *
ij if
*
ij < 0.04 94

=0 0.04 ≤ < 0.25

*' *
ij if ij 95
*'
ij = *
ij − 0.25 if
*
ij ≥ 0.25 96

1 1
*'
= * − 1.6 ij 97
Tij Tij

ii = 0.006026 RDi + 0.02096 RDi

2
− 0.001366 RDi
3
98

( ' 
/ k ) = ( ii / k ) 1 − c1 1 −
(1 + c1 )  
ii
   99
 2 

ii = '
ii (1 + c2 )
1/ 3
100

 
( / k ) = Tci  0.748 + 0.91
'
−
0.4 ii
 101
2 + 20
ii ii
 ii 

1
 Tci  3
ii = (2.44 − ii )1.0133
'
 
Pci 
102


= 0.0 for ii < 1.45 103

1.7941E + 07 4
= ii
for ≥ 1.45 104
 1.882 ii 
ii

 2.882 − Tci '6

( / k) '

0.03 + ii 
ii ii

16 + 400
c1 = ii
105
10 + 400 ii

3
c2 = 106
10 + 400 ii

44 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 ( / k ) = 0.7 ( ii / k )( [ ]
/k ) 2 +
1
' 0.6 6
ij jj 107
1 1
+
( ii / k ) ( jj / k )
=( )
1
'
ij i j
2 108

ij =
1
2
( ii + jj ) 109

( / k )3
2
2 4
'
= i jj ii 7
≥ 2 and =0
( / k )' '6
for i j 110
ij ij

'
=0 for all other values 111

16 + 400
ci' = ij
112
10 + 400 ij

3
c2' = 113
10 + 400 ij

( ij / k ) = ( ij / k ) (1 + 'c '2 )
'
114

ij = '
ij (1 − ' '
2 c ) 115

Databases
The implementation of Hayden-O'Connell model required the creation of a new
interaction parameter database, SeaHaydenOConnell.mdb, to hold solvation
parameters and the Yaws.mdb database was modified to include an association
parameter as defined by Hayden and O'Connell. Association parameters for 92 pure
components are included as well as 4186 solvation parameters for binaries.

Derived Properties – Mixtures Without Carboxylic Acids

Recalling the definition of compressibility factor:

6
note that formula A-27 in Prausnitz et al (1980) is incorrect
7
note that formula A-29a in Prausnitz et al (1980) is incorrect

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 45

 PV
Z= 116
RT

And substituting into equation 1 we have

RT
P= 117
V −B

Using the ideal gas state at system P and T as the reference for the Helmholtz energy
we will have:

V
∆ A = RT ln − RT ln Z 118
V −B

RT dB V
∆S = − − R ln + R ln Z 119
V − B dT V −B

Enthalpy is given by the following relationship:

∆H = ∆A + T∆S + RT ( Z − 1) 120

and therefore

+ RT (Z − 1)
RT dB
∆H = − 121
V − B dT

where delta represents the difference between the actual and ideal gas property.

The following auxiliary functions are useful for the calculation of heat capacities:

 ∂P  R RTB '
  = + 122
 ∂T  v V − B (V − B )
2

 ∂2 P  2 RT (B' )
2
2 RB ' RTB ''
 2  = + + 123
 ∂T v (V − B ) (V − B)3 (V − B )2
2

46 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

  ∂P  RT
  =− 124
 ∂V T (V − B )2

 ∂2P  RT  ' T (B ' ) 

V 2

∆Cv = T ∫  2 dV − R = − 2B + TB ' ' + −R 125

 ∂T  V − B  V − B 
∞  

2
 ∂P 
 
 ∂T V
∆C p = ∆Cv − T 126
 ∂P 
 
 ∂V T

dB
B' = 127
dT

d 2B
B '' = 128
dT 2

Derived Properties – Mixtures with Carboxylic Acids

For mixtures containing carboxylic acids the calculations are more complicated
because one has to take into account the chemical reactions in the vapor phase, and
therefore the actual equilibrium composition in terms of pure species, dimers and
solvates.

Assuming that we have the following chemical reaction in the vapor phase:

i + j ⇔ ij 129

we have the following chemical equilibrium constant:

fij
Kij = 130
fi f j

it is assumed that the gas mixture obeys the Lewis-Randall rule (i.e. it behaves like
an ideal mixture of real gases) and therefore one can write, for a mixture of real
gases obeying the second virial equation applied to physical interactions only:

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 47

 T
z
Kij = T
ij ij
T
131
i zzP
j i j

where the superscript T means total species in the gas phase (i.e., all monomers,
dimers and solvates are present).

The fugacity coefficient should not take into account any "chemical" contribution
because we are now looking at an actual mixture of substances with their mole
fractions determined by chemical equilibria. Therefore the fugacity coefficients are
given simply by:

BiF P
ln T
i = 132
RT

The apparent fugacity coefficients to be used in VLE calculations are given by:

zi iT
i = 133
yi

In this report y always makes reference to apparent mole fractions (i.e. specified
ignoring dimerization) and z always makes reference to actual mole fractions (i.e.
calculated taking into account all chemical reactions).

The equilibrium constant for the chemical reactions is given by:

− BijD (2 − )= 1 zij T
Kij =
ij ij
T T
134
RT P zi z j i j

We now define the following auxiliary function:

− PBijD (2 − ) T T

Cij =
ij i j
T
135
RT ij

and we now have the relationship between i, j and ij:

z ij = Cij zi z j 136

48 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 We also note the material balances for apparent and actual species:

∑y i =1 137
i

∑ zi + ∑∑ zij = 1
i i j
138

and the following relationship between apparent and actual species holds:

 i
z z 
zi  1 + ∑ ij + ∑ ji 
yi =  j zi j = i zi 
139
1  k 
1 + ∑  ∑ zkj + ∑ z jk 
2 k  j j =k 

where the summations are done over the number of apparent species excepted when
noted by the upper index.

The following auxiliary quantity is also defined:

i
 i 
i = ∑ zij + ∑ z ji = zi  ∑ Cij z j + ∑ C ji z j  140
j i=j  j j =i 

with equations 64 and 65 one can create an iteration scheme for the calculation of
actual mole fractions:

 1 
yi 1 + ∑ n
k 
zin+1 =  2 k  141
i
1 + ∑ Cij z nj + ∑ C ji z nj
j j =i

initial guesses for z are given in Prausnitz et al (1980).

Assuming that the apparent number of moles is always 1, the actual number of moles
is given by:

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 49

 1
nT = 142
1  k 
1 + ∑  ∑ zkj + ∑ z jk 
2 k  j j =k 

and the compressibility factor can now be calculated:

BF P
z = nT + nT 143
RT

where the second virial coefficient is calculated according to Lewis and Randall's
assumption:

B F = ∑ zi BiiF + ∑∑ z ijBijF 144

i i j

Since now we are assuming ideal mixture, the calculations for enthalpy, entropy and
heat capacity departure have to be modified accordingly:

 RT dB F 
∆H = −nT 
P
+ RT ( Z − 1) 145
V − B dT
F


Note that the major contribution to the fluid enthalpy comes from the formation of
stable hydrogen bonds in the gas phase:

i
∆H D = −nT RT ∑∑ zij∆hijD 146
i j

∆ H = ∆H P + ∆H D 147

 RT dBF V 
∆S = nT − − R ln + R ln Z 
P
148
 V − B dT V −B
F F


∆H D
∆S =D
149
T

50 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 ∆ S = ∆S P + ∆ S D 150

'
 ∂P  R RTB F
  = +
(V − B F )2
151
 ∂T  v V − B
F

 ∂2P 
 2  =
2 RB F
'

+
2 RT B F( )+
' 2
RTB F
''

( ) (V − B ) (V − B )
152
 ∂T v V − BF
2 F 3 F 2

 ∂P  RT
  =−
(V − B F )2
153
 ∂V T

 ∂2P 
V

∆ C = T ∫  2 dV − R = −
F RT
 ( )
 2B F ' + TB F '' + T B
F'
2

− R 154
v
∂T  V − BF  V − BF 
∞
 

The isobaric heat capacity departure is then calculated using equation 51.

The additional heat capacity coming from the chemical reaction is calculated by
numerical differentiation of the enthalpy of dimerization:

∂∆H D ∆∆H D
∆C pD = ≅ 155
∂T ∆T

Estimation of Radius of Gyration Unpublished work - VMG

The calculation of the free part of the second virial coefficient is dependent on the
ability of estimating radius of gyrations for diverse substances. Prausnitz et al
(1980) suggests that radius of gyration can be estimated using a group contribution
parachor. This is inconvenient for estimation, and a simple method to estimate radius
of gyration was sought.
We start by assuming that an sphere of size proportional to the critical volume
roughly represents molecules. The radius of gyration is defined as (Sears et al, 1979):

I
RD = 156
m

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 51

 The radius of gyration for an sphere is given by:

2
I= mR 2 157
5

inserting equation. 88 into equation. 87 we have:

2
RD = R 158
5

which corresponds to having the radius of gyration proportional to the cubic root of
the critical volume. This assumption holds well for normal alkanes as shown in the
figure below:

Radius of Gyration

y = 1.06656E-09x - 3.84667E-10
6.00E-10
R2 = 9.98728E-01
5.00E-10

4.00E-10
RD

3.00E-10

2.00E-10

1.00E-10

0.00E+00
0.4 0.5 0.6 0.7 0.8 0.9
vc^1/3

Therefore we use the formula:

1
RD = 1.06656 E − 09V − 3.84667 E − 10
c
3
159

where the critical volume is expressed in m3/kmol and the radius of gyration is
expressed in m.

For example, for benzene the critical volume is 0.258 m3/kmol and the estimated RD
is 2.94e-10 m, while the accepted value is 3.00e-10 m.

52 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 A more stringent test is provided by ethanol, which has a critical volume equal to
0.1669 m3/kmol and an estimated RD equal to 2.03e-10 m while the accepted value
is equal to 2.26e-10 m.

Criteria for using chemical theory of association

The use of chemical theory is controlled by the value of the association constant for
pure components. If the association constant is equal or greater then 4.5 chemical
theory is used.

Typical behavior of compressibility factors for acetic acid

Acetic acid strongly dimerizes under normal processing conditions and presents a
rather anomalous compressibility factor and fugacity coefficient when compared
against compounds that do not dimerize. The proper prediction of compressibility
factors is important even at low pressures because they deeply affect the fluid's
density and volumetric flow, which in turn affect the design parameters for
separation equipment, such as distillation towers.

T(K) P(kPa) Z-exp Z-VMG Z-err

298.20 0.40 0.604 0.623 3.15
298.20 2.00 0.541 0.556 2.77
303.20 0.53 0.616 0.629 2.11
303.20 2.67 0.546 0.559 2.38
313.20 0.53 0.661 0.681 3.03
313.20 3.07 0.574 0.580 1.05
357.10 5.93 0.710 0.711 0.14
373.15 6.14 0.718 0.788 9.75
373.15 27.30 0.664 0.658 0.90
373.15 53.71 0.591 0.616 4.23
378.50 5.93 0.814 0.817 0.37
413.15 11.79 0.874 0.894 2.29
413.15 95.35 0.706 0.706 0.00
413.15 182.43 0.614 0.656 6.84
424.30 12.31 0.918 0.922 0.44
457.90 153.63 0.821 0.819 0.24
463.15 118.59 0.900 0.859 4.56
463.15 299.92 0.757 0.773 2.11
463.15 588.12 0.636 0.713 12.11
466.90 100.07 0.877 0.883 0.68
503.15 157.20 0.909 0.927 1.98

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 53

 503.15 296.47 0.859 0.885 3.03
503.15 683.96 0.756 0.814 7.67
503.15 1297.59 0.614 0.756 23.13
Average 3.96

Experimental data from Agreda and Zoeller (1993)

Acetic Acid Compressibility Factor

1.000
0.950
Compressibility Factor

0.900
0.850
0.800
Z-exp
0.750
Z-VMG
0.700
0.650
0.600
0.550
0.500
250.00 300.00 350.00 400.00 450.00 500.00 550.00
Temperature (K)

Acetic Acid Compressibility Factor

1.000
0.950
Compressibility Factor

0.900
0.850
0.800
Z-exp
0.750
Z-VMG
0.700
0.650
0.600
0.550
0.500
0.10 1.00 10.00 100.00 1000.00 10000.00
Pressure (kPa)

Typical Behavior of Gas Heat Capacities for Acetic Acid

Acetic acid strongly dimerizes in gas phase at normal processing conditions, and the
heat capacity is affected by the energy accumulated in the form of strong hydrogen
bonds in the acetic acid dimer. This in turn makes the heat capacity of acetic acid
unusually large as shown in the table and figures below.

T(K) P(kPa) Cp-exp Cp-VMG Err%

368.30 33.20 300.40 257.71 14.21
396.40 67.60 327.60 282.08 13.89

54 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 397.50 101.30 302.10 257.63 14.72
399.10 67.60 332.60 287.69 13.50
399.20 33.20 365.30 324.37 11.20
419.00 33.20 323.80 306.74 5.27
420.10 67.60 341.80 309.21 9.53
421.80 101.30 332.20 297.83 10.35
435.80 33.20 261.50 259.41 0.80
436.00 67.60 307.50 293.75 4.47
443.60 101.30 304.20 290.51 4.50
470.40 67.60 201.30 207.83 3.24
470.90 101.30 229.70 232.77 1.34
479.70 33.20 141.00 146.81 4.12
509.10 33.20 117.60 117.44 0.14
Average 7.42

Experimental data from Agreda and Zoeller (1993)

Acetic Acit Heat Capacity in Gas Phase

400.00
Heat Capacity (kJ/kmol.K)

350.00

300.00
Cp-exp
250.00
Cp-VMG
200.00

150.00

100.00
350.00 400.00 450.00 500.00 550.00
Temperature (K)

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 55

 Acetic Acid Heat Capacity in Gas Phase

400.00

Heat Capacity (kJ/kmol.K)

350.00

300.00
Cp-exp
250.00
Cp-VMG
200.00

150.00

100.00
20.00 40.00 60.00 80.00 100.00 120.00
Pressure (kPa)

Typical Behavior of Fugacity Coefficients

Ethylene / Ethanol at 160 C and 5 atm

1.04

1.02
Fugacity Coefficient

1.00

0.98 phiEthylene
phiEthanol
0.96

0.94

0.92

0.90
0 0.2 0.4 0.6 0.8 1
Ethylene mole fraction

Non-Polar / Polar Mixture

56 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Acetone / Cyclohexanone at 250 C and 5 atm

1
0.99
0.98

Fugacity Coefficient
0.97
0.96
phiAcetone
0.95
phiCC6one
0.94
0.93
0.92
0.91
0.9
0 0.2 0.4 0.6 0.8 1
Acetone mole fraction

Polar / Polar, weak association

Acetaldehyde and Acetic Acid Fugacity Coefficients at 90

C and 0.25 atm

2.00
1.80
Fugacity Coefficient

1.60
1.40
1.20
phiAcetal
1.00
0.80 phiAcetic
0.60
0.40
0.20
0.00
0 0.2 0.4 0.6 0.8 1
Acetaldehyde mole fraction

Polar / Polar with weak association (acetaldehyde) and dimerization (acetic acid)

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 57

 Formic and Acetic Acid Fugacity Coefficients

0.45
0.43
0.41

Fugacity Coefficient
0.39
0.37
phiFormic
0.35
phiAcetic
0.33
0.31
0.29
0.27
0.25
0 0.2 0.4 0.6 0.8 1
Formic Acid Mole Fraction

Polar / Polar with both components with dimerization

Ideal gas properties

The ideal gas model provides a simple model for the behavior of non-associating
substances at low pressures, usually below 500 kPa.
RT
P= 160
V

Zfactor
Z =1 161

Volume
RT
V = 162
P

Mass Density
PMwavg
= 163
RT

Fugacity Coefficient
i =1 164

Activity Coefficient
i =1 165

Standard State Fugacity

f i = Pyi 166

58 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Fugacity
Same as Standard State fugacity

Enthalpy
nc T
H = H 0 = ∑ yi ∫ C opi dT 167
i =1 0

Entropy
nc T
C opi nc
H = S 0 = ∑ yi ∫ dT − R ∑ yi ln yi 168
i =1 1
T i =1

Isochoric Heat Capacity (Cv)

Cv = Cv0 = C 0p − R 169

Isobaric Heat Capacity (Cp)

nc
C p = C 0p = ∑ y iC 0pi 170
i =1

Ideal gas enthalpy

Same as enthalpy

Ideal Gas Entropy

Same as entropy

Ideal Gas Cp
Same as Cp

Residual Enthalpy
∆H = 0 171

Residual Entropy
∆S = 0 172

Residual Cv
∆ Cv = 0 173

Residual Cp
∆C p = 0 174

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 59

 Speed of Sound
Cp V 2  ∂P 
s 2 = −1000   175
Cv Mw avg  ∂V  T

Isothermal Compressibility
1
Iso = 176
P

(dPdV)T
 ∂P  RT
  =− 2 177
 ∂V T V

Ideal Gas Enthalpy of Formation

hi0 f = ∆H i0 f (T ) 178

Ideal Gas Gibbs Free Energy of Formation

g i0 f = ∆Gi0 f (T ) 179

Mechanical Zfactor
Undefined, set to EMPTY code (-12321)

(dVdT)P
 ∂V  1
  = 180
 ∂T  P T

Poynting Factor
POYi = 1 181

Saturated Fugacity
f i sat = Pi sat 182

Vapor Pressure
Defined by property package empirical vapor pressure equation (MAS)

General description of a cubic equation of state

Cubic equations of state are presented in many different ways. Nevertheless, for
simple cubics with covolume independent of temperature a simple set of equations
suffices to describe all different cubic equations of state.
RT a
P= − 2 183
V − b V + ubV + wb2

60 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 a = ac (T ) 184

Z 3 − (1 + B − uB 2 )Z 2 + ( A + wB2 − uB − uB 2 )Z − AB − wB2 − wB3 185

aP
A= 186
(RT )2
bP
B= 187
RT
Basic Model u w ac b
RK 1 0 Ω A R 2Tci2.5 ΩB RTci
Pci Pci
SRK 1 0 Ω A R 2Tci2 ΩB RTci
Pci Pci
PR 2 -1 Ω A R 2Tci2 ΩB RTci
Pci Pci

a (
2 Z + B u − u2 − 4w ) − RT ln (Z − B )
2 Z + B (u + u − 4w )
∆A = ln 188
b u − 4w2 2

da 2Z + B(u − u − 4w )2
∆S = R ln (Z − B ) −
1
u − 4 w dT 2Z + B(u + u − 4w )
ln 189
2 2
b
∆H = ∆A + T∆S + RT ( Z − 1) 190

 ∂2P 
V
∆Cv = T ∫  2 dV − R 191
∞
∂T 

2
 ∂P 
 
 ∂T V
∆C p = ∆Cv − T 192
 ∂P 
 
 ∂V T

 ∂P  RT da 1
  = − 193
 ∂T V V − b dT V + ubV + wb
2 2

 ∂P  RT 2a(V + b)
  =− 2 +
(V − b) (V + ubV + wb 2 )2
194
 ∂V T 2

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 61

 V
 ∂2 P  d 2a 1
∫  ∂T 2  dT 2 b u 2 − 4 w 2Z + B u + u 2 − 4 w
(
2 Z + B u − u 2 − 4w )
∞
  = − ln
( ) 195

1 1  ∂Z 
Iso = −   (Isothermal Compressibility) 196
P Z  ∂P T

1  ∂V 
=   (coefficient of thermal expansion) 197
V  ∂ T P

Redlich-Kwong
The Redlich-Kwong (Redlich and Kwong, 1949) equation of state was an important
technical advancement over the van der Waals equation of state and was extensively
used for process calculations, specially in combination with the Chao-Seader and
Grayson-Streed models for distillation of heavy hydrocarbons.

Equation Settings
Omega A Omega B Alpha (T) Mechanical Zc
0.42748 0.08664 1 1
T 3

Special Treatment for Pure Compounds

None

Mixing Rules
a = ∑∑ (1 − kij ) aia j xi x j
b = ∑ xibi 198

kij1
k ij = k ijo + + k ij2 ln T
T

Default Interaction Parameters

All interaction parameters are set to zero by default

Soave-Redlich-Kwong (SRK)
The Soave-Redlich-Kwong (Soave, 1972) equation of state accurately models the
vapor pressures of light hydrocarbons and light gases at pressures at or above
atmospheric.

Equation Settings
Omega A Omega B Alpha (T) Mechanical Zc
0.42748 0.08664
(1 + f (1 −
wi Tri ))
2 1
3

62 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 f wi = 0.48 + 1.574wi − 0.176wi2 199

Special Treatment for Pure Compounds

Specially fitted alpha functions for water, ammonia, hydrogen, helium, methanol,
ethylene glycol, diethylene glycol and triethylene glycol

Mixing Rules
a = ∑∑ (1 − k ij ) ai a j xi x j
b = ∑ xi bi 200

k ij1
k ij = k ij + + kij ln T
o 2

Default Interaction Parameters

Interaction parameters for hydrocarbons and hydrogen sulfide, methyl mercaptan and
carbon disulfide are calculated using the Won et al. (1981) method.
Interaction parameters between water and hydrocarbons are set to 0.5.
The default SRK database has all the interaction parameters for the binaries reported
by Knapp et al. (1982)

Environmental Alert: The interaction parameter between water and hydrocarbons

will provide a reasonable estimate of the solubility of water in hydrocarbons but the
estimated solubility of hydrocarbons in water will not be reliable. Do not use this
model if you are performing environmental impact studies.

Refinery-SRK
The SRK implementation suggested by the API (API, 1992) uses the basic structure
defined by the original SRK equation of state (Soave, 1972) with the modifications
described below.

Equation Settings
Omega A Omega B Alpha (T) Mechanical Zc
0.42747 0.08664
(1 + f (1 −
wi Tri ))
2
1
3

f wi = 0.48508 + 1.55171wi − 0.15613wi2 201

Special Treatment for Pure Compounds

Specially fitted alpha functions for water, ammonia, hydrogen, helium, methanol,
ethylene glycol, diethylene glycol and triethylene glycol. The hydrogen alpha
function is modified to avoid minimum predicted by Soave's original equation
according to the values published by Graboski and Daubert (Graboski and Daubert,
1978c).

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 63

 Hydrogen Handling
API used a specific set of critical temperature and pressure for hydrogen. In order to
access these specific constants use the component API-HYDROGEN defined in
VMG pure component database. If you use VMG's standard HYDROGEN
component the results will differ from the results expected based on API's procedure.

Mixing Rules
a = ∑∑ (1 − kij ) aia j xi x j
b = ∑ xibi 202

kij1
k ij = k ijo + + k ij2 ln T
T

Default Interaction Parameters

Interaction parameters for hydrocarbons and methyl mercaptan and carbon disulfide
are calculated using the Won et al. (1981) method.
Interaction parameters between water and hydrocarbons are set to 0.5.
Generalized functions for estimating interaction parameters between H2S /
hydrocarbons, CO2 / Hydrocarbons and Nitrogen / hydrocarbons as defined by the
API.
All binary interaction parameters between hydrocarbons set to zero
All hydrogen / all other components interaction parameters set to zero
Interaction parameters between H2S, CO2, N2 and CO from API table 8D1.3

Environmental Alert: The interaction parameter between water and hydrocarbons

will provide a reasonable estimate of the solubility of water in hydrocarbons but the
estimated solubility of hydrocarbons in water will not be reliable. Do not use this
model if you are performing environmental impact studies.

Predictive SRK (PSRK)

The predictive SRK equation of state was developed by Gmehling and co-workers
(Gmehling et al., 1991, 1996, 1997, 1998; Guilbot et al., 2000) to allow the
estimation of thermodynamic equilibrium for polar and non-polar mixtures at high
and low pressures with non-condensable gases using an extension of the UNIFAC
method.

Equation Settings
Omega A Omega B Alpha (T) Mechanical Zc
0.42747 0.08664 (T ) 2 1
3

64 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 i (T ) = (1 + c1,i i + c2 , i i
2
+ c3 , i i
)
3 2
if Tr < 1.0 203

i (T ) = (1 + c1, i i )2 if Tr > 1.0 204

T
i =1− 205
Tc, i
The constants c1, c2 and c3 are determined using the Mathias-Copeman procedure
(Mathias and Copeman, 1983) in such a way as to minimize the error between the
experimental and calculated vapor pressures of pure components.
The attractive term for the PSRK equation of state is defined as:

 g oE nc ai RT nc
b
a = b + ∑ xi + ∑ x b 
i 206
 A1 i =1 bi A1 i =1 i 

Where A1 is a numerical constant determined by Holderbaum and Gmehling equal

to –0.64663. The Gibbs free energy term computed by the UNIFAC method is
calculated using activity coefficients calculated by the UNIFAC method:
nc
g o = RT ∑ xi ln
E
i 207
i =1

The repulsive term is calculated using the standard formulation used by SRK:

RTc , i
bi = 0.08664 208
Pc ,i
nc
b = ∑ xi bi 209
i =1

The following new atomic groups are defined for PSRK:

8 9 10 11
Example MN SN MG SG
Carbon Dioxide [CO2] CO2 CO2 56 109
Methane [CH4] CH4 CH4 57 110
Nitrogen [N2] N2 N2 60 111
Hydrogen Sulfide [H2S] H2S H2S 61 112
Hydrogen [H2] H2 H2 62 113
Carbon Monoxide [CO] CO CO 63 114
Ammonia [NH3] NH3 NH3 55 115
Argon [Ar] Ar Ar 59 116
Oxygen [O2] O2 O2 58 117

8
Main Group Name
9
Sub Group Name
10
Main Group Code
11
Sub Group Code

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 65

 Ethylene [1 H2C=CH2] C=C H2C=CH2 2 118
Acetylene [1 HC#CH] acetylene HC#CH 34 119
Sulfur Dioxide [1 SO2] SO2 SO2 65 120
Nitric Oxide [1 NO] NO NO 66 121
Dinitrogen Monoxide [1 N2O] N2O N2O 67 122
Sulfur Hexafluoride [1 SF6] SF6 SF6 68 123
Helium [1 He] He He 69 124
Neon [1 Ne] Ne Ne 70 125
Krypton [1 Kr] Kr Kr 71 126
Xenon [1 Xe] Xe Xe 72 127
Hydrogen Chloride [1 HCl] HCl HCl 74 128
Hydrogen Bromide [1 HBr] HBr HBr 75 129
Carbonyl Sulfide [1 COS] COS COS 77 130

The PSRK method is quite useful for preliminary design of chemical systems with
inerts and high and low pressures, such as the synthesis and separation sections of a
chemical facility. Please note that the SRK predicted volume is translated using
Peneloux method, and the Peneloux volume translation constants are calculated in
such a way as to match the liquid molar volume as predicted by VMG's Rackett
equation at 60 F for components with a critical temperature above 60 F or to match
the normal boiling point for components with critical temperatures below 60 F. The
only exception is water, since it uses the liquid density of water at 60 F from Perry's
Chemical Engineer's Handbook 6th Edition, pag. 3-75.

Association Alert: PSRK does not handle systems with strong association in the gas
phase, such as systems containing carboxylic acids.

Polymer Alert: PSRK does not handle well mixtures of highly asymmetric
mixtures, such as solvents and polymers.

UNIFAC Alert: PSRK has the same limitations as the UNIFAC method. As a
guideline, it should be used for preliminary design only.

Dynamic Simulation Alert: PSRK is significantly slower than other equations of

state due to the calculation of activity coefficient using the UNIFAC method during
the attractive term evaluation.

Natural Gas Density SRK (ZSRK)

This modification of the SRK equation of state can be used to estimate the
compressibility factor of natural gas mixtures with enhanced accuracy.

Equation Settings
Omega A Omega B Alpha (T) Mechanical Zc

66 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 0.42747 0.08664
(1 + f (1 −
wi Tri ))
2
1
3

f wi = 0.48508 + 1.55171wi − 0.15613wi2 210

Special Treatment for Pure Compounds

Specially fitted alpha functions for water, ammonia, hydrogen, helium, methanol,
ethylene glycol, diethylene glycol and triethylene glycol. The hydrogen alpha
function is modified to avoid minimum predicted by Soave's original equation
according to the values published by Graboski and Daubert (Graboski and Daubert,
1978c).
Special parameters for Nitrogen, Methane, Carbon Dioxide, Ethane, Hydrogen
Sulfide and Propane were specially fitted to gas phase compressibility factors

Mixing Rules
a = ∑∑ aij x i x j
211
b = ∑ xi bi

Default Interaction Parameters

Interaction parameters for hydrocarbons and methyl mercaptan and carbon disulfide
are calculated using the Won et al. (1981) method.
Interaction parameters between water and hydrocarbons are set to 0.5.
Generalized functions for estimating interaction parameters between H2S /
hydrocarbons, CO2 / Hydrocarbons and Nitrogen / hydrocarbons as defined by the
API.
All binary interaction parameters between hydrocarbons set to zero
All hydrogen / all other components interaction parameters set to zero
Interaction parameters between H2S, CO2, N2 and CO from API table 8D1.3
The above interaction parameters are changed to special interaction parameters
determined to provide optimal gas phase compressibility factor calculations for the
following binary pairs:

Component i Component j
Nitrogen Methane
Carbon Dioxide
Ethane
Hydrogen Sulfide
Propane
Methane Carbon Dioxide
Ethane
Hydrogen Sulfide
Propane

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 67

 Carbon Dioxide Ethane
Hydrogen Sulfide
Propane
Ethane Hydrogen Sulfide
Hydrogen Sulfide Propane

Technical Bulletin Available. If you need more details on this property package
please contact Virtual Materials Group and request Technical Bulletin 037.

Environmental Alert: The interaction parameter between water and hydrocarbons

will provide a reasonable estimate of the solubility of water in hydrocarbons but the
estimated solubility of hydrocarbons in water will not be reliable. Do not use this
model if you are performing environmental impact studies.

Phase Equilibria Alert: The ZSRK model should be used for natural gas
calculations only. For detailed phase equilibria of complex mixtures such as the ones
found in downstream processing or refinery you should consider using REFINERY-
SRK or APR.

Custody Alert: The ZSRK model was designed using data from 0 to 1500 psia,
temperatures from 70 to 250 F with an average error in compressibility factor of
0.3% and a maximum error of 1.1% where the proportions of nitrogen, carbon
dioxide, hydrogen sulfide and hydrocarbons are in the usual range of natural gas
mixtures. Considerably higher errors can be expected for highly sour (i.e. high
content of carbon dioxide and/or hydrogen sulfide).

Enthalpy Alert: ZSRK uses a temperature dependent covolume and therefore it is

not recommended for thermal calculations. If you are modeling natural gas or
refinery processes it is recommended that you use SRK or REFINERY-SRK instead
of ZSRK.

Peng-Robinson (PR)
The Peng-Robinson (Peng and Robinson, 1976) equation of state was designed to
provide better liquid densities than the SRK equation of state as well as better vapor
pressures for hydrocarbons in the gasoline range.

Equation Settings
Omega A Omega B Alpha (T) Mechanical Zc
0.457235 0.0777969
(1 + f (1 −
wi Tri ))
2 0..307

f wi = 0.37464 + 1.54226 wi − 0.26992wi2 if wi < 0.5 212

f wi = 0.3796 + 1.4850 wi − 0.1644wi2 + 0.01666 wi3 otherwise 213

68 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Special Treatment for Pure Compounds
Specially fitted alpha functions for water, ammonia, hydrogen sulfide, urea,
hydrogen, helium, methanol, ethylene glycol, diethylene glycol and triethylene
glycol

Mixing Rules
a = ∑∑ (1 − kij ) aia j xi x j
b = ∑ xibi 214

kij1
k ij = k ijo + + k ij2 ln T
T

Default Interaction Parameters

Hydrocarbon/Hydrocarbon, Carbon Dioxide/Hydrocarbon, Nitrogen/Hydrocarbon
and Hydrogen Sulfide/Hydrocarbon interaction parameters are estimated using the
Nishiumi et al. (1988) method.
Interaction parameters between water and hydrocarbons are calculated using a
modification of Tsonopolous and Heidman method (1986)
The default PR database has all the interaction parameters for the binaries reported
by Knapp et al. (1982) with modifications for hydrogen and helium.
Proprietary interaction parameters for Triethylene Glycol and Carbon Dioxide,
Hydrogen Sulfide, Methane, Ethane, Propane, Benzene, Ethyl Benzene, Xylenes and
Water.
Proprietary interaction parameters for Ethylene Glycol / Water, Diethylene Glycol /
Water and Tetraethyelene Glycol / Water

Environmental Alert: The interaction parameter between water and hydrocarbons

will provide a reasonable estimate of the solubility of water in hydrocarbons but the
estimated solubility of hydrocarbons in water will not be reliable. Do not use this
model if you are performing environmental impact studies.

Advanced-Peng-Robinson (APR)
The Advanced Peng-Robinson model has all the characteristics of the Peng-
Robinson model plus volume translation for accurate liquid phase density estimation
using the Peneloux (1980) idea as modified by Mathias et al. (1991).

Equation Settings
Omega A Omega B Alpha (T) Mechanical Zc
0.457235 0.0777969
(1 + f (1 −
wi Tri ))
2 0..307

f wi = 0.37464 + 1.54226 wi − 0.26992wi2 if wi < 0.5 215

f wi = 0.3796 + 1.4850 wi − 0.1644wi2 + 0.01666 wi3 otherwise 216

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 69

 Special Treatment for Pure Compounds
Specially fitted alpha functions for water, ammonia, hydrogen sulfide, urea,
hydrogen, helium, methanol, ethylene glycol, diethylene glycol and triethylene
glycol

Mixing Rules
a = ∑∑ (1 − kij ) aia j xi x j
b = ∑ xibi 217

kij1
k ij = k ijo + + k ij2 ln T
T

Volume translation
The Peng-Robinson model does not provide an accurate enough model for liquid
densities, especially for polar compounds. Therefore, a volume translation as
suggested by Peneloux (1980) and further modifications suggested by Mathias et al.
(1991) is used in APR In addition, as special mixing rule for the calculation of
excess volume translations is used, thus allowing the calculation of accurate mixture
densities. The Mathias modification for the calculation of liquid densities is given by
the following equations:

 0.41 
V corr = V + s + f c   218
 0.41 + 

V2  ∂P 
=−   219
RT  ∂V T

f c = Vc − (3.946b + s ) 220

Where s is an adjustable parameter determined for each pure component. For

mixtures the parameter s is defined by the equation below:

r
smix = ∑ si xi + s Excess (T , x ) 221
i

Default Interaction Parameters - VLE

Hydrocarbon/Hydrocarbon, Carbon Dioxide/Hydrocarbon, Nitrogen/Hydrocarbon
and Hydrogen Sulfide/Hydrocarbon interaction parameters are estimated using the
Nishiumi et al. (1988) method.
Interaction parameters between water and hydrocarbons are calculated using a
modification of Tsonopolous and Heidman method (1986)

70 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 The default PR database has all the interaction parameters for the binaries reported
by Knapp et al. (1982) with modifications for hydrogen and helium.
Proprietary interaction parameters for Triethylene Glycol and Carbon Dioxide,
Hydrogen Sulfide, Methane, Ethane, Propane, Benzene, Ethyl Benzene, Xylenes and
Water.
Proprietary interaction parameters for Ethylene Glycol / Water, Diethylene Glycol /
Water and Tetraethyelene Glycol / Water

Environmental Alert: The interaction parameter between water and hydrocarbons

will provide a reasonable estimate of the solubility of water in hydrocarbons but the
estimated solubility of hydrocarbons in water will not be reliable. Do not use this
model if you are performing environmental impact studies.

Default Interaction Parameters – Liquid Density

Parameters for the binary Urea/Water are provided.
Unknown binary parameters are set to zero.

NGL Peng-Robinson
The Peng-Robinson (Peng and Robinson, 1976) equation of state was designed to
provide better liquid densities than the SRK equation of state as well as better vapor
pressures for hydrocarbons in the gasoline range. The GPA-PR model implements
the exact definition of the Peng-Robinson equation of state as specified by the GPA
RR-28 (Robinson and Peng, 1978) , including the GPA recommended methods for
the estimation of pure component physical properties for oil fractions.

Equation Settings
Omega A Omega B Alpha (T) Mechanical Zc
0.457235 0.0777969
(1 + f (1 −
wi Tri ))
2 0..307

f wi = 0.37464 + 1.54226 wi − 0.26992wi2 if wi < 0.5 222

f wi = 0.3796 + 1.4850 wi − 0.1644wi2 + 0.01666 wi3 otherwise 223

Special Treatment for Pure Compounds

Specially fitted alpha functions for water, ammonia, hydrogen sulfide, urea,
hydrogen, helium, methanol, ethylene glycol, diethylene glycol and triethylene
glycol

Mixing Rules
a = ∑∑ (1 − kij ) aia j xi x j
b = ∑ xibi 224

kij1
k ij = k ijo + + k ij2 ln T
T

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 71

 Default Interaction Parameters
Same as Advanced Peng-Robinson

The following additional interaction parameters are provided:

methanol/water
ammonia/water
TEG / CO2
TEG / H2S
TEG / Methane
TEG / Ethane
TEG / Propane
TEG / Benzene
TEG / Toluene
TEG / Ethyl Benzene
TEG / o, m, p Xylene
TEG / Water
DEG / Water
EG / Water
For binary pairs without interaction parameters, estimated values are provided
depending on the compounds making up the binary pair:
Nitrogen / Paraffins
Nitrogen / Naphthenes
Nitrogen / Aromatics
Carbon Dioxide / Paraffins
Carbon Dioxide / Naphthenes
Carbon Dioxide / Aromatics
Hydrogen Sulfide / Paraffins
Hydrogen Sulfide / Naphthenes
Hydrogen Sulfide / Aromatics
Methane / Aromatics
Methane / Naphthenes
Ethane / Aromatics
Ethane / Naphthenes
Propane / Aromatics
Propane / Naphthenes
Hydrocarbons / Water

72 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 If no interaction parameters are available after all the estimations as defined by GPA
were performed then the estimation methods used by Advanced Peng-Robinson are
used.

Environmental Alert: The interaction parameter between water and hydrocarbons

will provide a reasonable estimate of the solubility of water in hydrocarbons but the
estimated solubility of hydrocarbons in water will not be reliable. Do not use this
model if you are performing environmental studies.

Huron-Vidal-Peng-Robinson (GEPR)
The Huron-Vidal Peng-Robinson model has a different mixing rule designed to
incorporate a Gibbs Excess model into the equation of state as described by Huron
and Vidal (1979) and in principle model mixtures with strong non-idealities in the
liquid phase. It also incorporates the volume translation from Advanced Peng-
Robinson as discussed in the Advanced Peng-Robinson section.

Equation Settings
Omega A Omega B Alpha (T) Mechanical Zc
0.457235 0.0777969 (1 + f (T ))2 0..307

( ) (
f (T ) = 1 + Ai 1 − Tri + Bi 1 − Tri ) + C (1 −
2
i Tri )
3
225

The constants A, B and C are determined for each individual compound by fitting the
vapor pressure over the range defined by the vapor pressure correlation.
Extrapolation beyond the critical point is done using the method suggested by
Mathias (1980).

Mixing Rules
 nc a 
a = b ∑ i xi − G∞E 
 i=1 bi  226
b = ∑ xi bi
Where GE is given by the NRTL model and is a numerical constant for Peng-
Robinson.

Volume translation
Same as in Advanced Peng-Robinson

Default Interaction Parameters – VLE

Unknown interaction parameters are set to zero

Environmental Alert: GEPR can provide accurate LLE predictions for water and
hydrocarbon rich phase as long as interaction parameters are provided. If you are
making environmental impact studies make sure the appropriate interaction
parameters are used

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 73

 Theoretical Alert: GEPR does NOT have the correct composition dependency on
the second virial coefficient.

Default Interaction Parameters – Liquid Density

Unknown binary parameters are set to zero.

Steam95
The Steam95 property package provides convenient access to rigorous physical
properties of water as defined by NIST/ASME (Harvey et al., 1997). In addition to
providing accurate physical properties for water, Virtual Materials Group extended
the original NIST/ASME formulation to include other components, including
hydrocarbons and water decantation.

Fugacity Calculations
It is assumed that the components in a mixture when using the Steam95 property
package form an ideal solution with an ideal gas phase:

ln i
v
=0
227
ln i
l
= ln Pvi − ln P
If the water partial pressure in the system exceeds the water vapor pressure, a pure
water phase is formed, assuming that water will have a solubility equal to the
solubility of water in kerosene as defined in the API handbook. Fugacity coefficients
of components with critical temperatures below 25 C in the hydrocarbon phase are
calculated using the Grayson-Streed (1963) correlation. Accurate solubilities of
industrially important light gases in water are computed using the Harvey and
Levelt-Sengers (1990) correlation. The gases are Hydrogen, Helium, Neon, Argon,
Krypton, Xenon, Nitrogen, Oxygen, Methane and Ethane.

Thermal Calculations
Calculations for enthalpies, entropies and heat capacities are conducted assuming
that the solution is ideal. If M is any of the physical properties above, then M for the
mixture is defined as:
nc
M = ∑ M i xi 228
i =1

where M for water is calculated using the NIST/ASME formulation and Advanced
Peng-Robinson for all other components by computing M for pure component i at
system P, T and desired phase.

Volumetric Calculations
Calculations for compressibility factors, volumes and densities are defined using
equation 216:

74 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 nc
Z = ∑ Z i xi 229
i =1

where Zi for water is calculated using the NIST/ASME formulation and Advanced
Peng-Robinson for all other components by computing V for pure component i at
system P, T and desired phase.

This property package should not be used for environmental studies since it always
predicts a virtually pure water phase for subcooled water/hydrocarbon systems,
except for systems containing Methane or Ethane.

Chao-Seader
The Chao-Seader property package is Virtual Materials extension of the classic
Chao-Seader (Chao and Seader, 1961) model used for the simulation of hydrocarbon
mixtures. The Chao-Seader property package is included in the Virtual Materials
Property Package system for completeness and compatibility with older simulations.
It is recommended that the Grayson-Streed, Advanced Peng-Robinson or
RefinerySRK models be used for new calculations instead of Chao-Seader.

Fugacity Calculations
The gas phase fugacities are calculated using the Redlich-Kwong equation of state
and the liquid phase fugacities are calculated using the Chao-Seader correlation,
If the water partial pressure in the system exceeds the water vapor pressure, a pure
water phase is formed, assuming that water will have a solubility equal to the
solubility of water in kerosene as defined in the API handbook. Accurate solubilities
of industrially important light gases in water are computed using the Harvey and
Levelt-Sengers (1990) correlation. The gases are Hydrogen, Helium, Neon, Argon,
Krypton, Xenon, Nitrogen, Oxygen, Methane and Ethane. The solubility of H2S in
water is approximated using Virtual Materials H2S Henry law.

Thermal Calculations
Identical to Steam95

Volumetric Calculations
Identical to Steam95.

This property package should not be used for environmental studies since it always
predicts a virtually pure water phase for subcooled water/hydrocarbon systems,
except for systems containing Methane or Ethane.

Grayson-Streed
The Grayson-Streed property package is Virtual Materials extension of the classic
Grayson-Streed (Grayson and Streed, 1963) model used for the simulation of
hydrocarbon mixtures.

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 75

 Fugacity Calculations
The gas phase fugacities are calculated using the Redlich-Kwong equation of state
and the liquid phase fugacities are calculated using the Grayson-Streed correlation,
If the water partial pressure in the system exceeds the water vapor pressure, a pure
water phase is formed, assuming that water will have a solubility equal to the
solubility of water in kerosene as defined in the API handbook. Accurate solubilities
of industrially important light gases in water are computed using the Harvey and
Levelt-Sengers (1990) correlation. The gases are Hydrogen, Helium, Neon, Argon,
Krypton, Xenon, Nitrogen, Oxygen, Methane and Ethane. The solubility of H2S in
water is approximated using Virtual Materials H2S Henry law.

Thermal Calculations
Identical to Steam95.

Volumetric Calculations
Identical to Steam95.

This property package should not be used for environmental studies since it always
predicts a virtually pure water phase for subcooled water/hydrocarbon systems,
except for systems containing Methane or Ethane.

Recommended Restrictions (Henley and Seader, 1981)

T < 260 C

P < 6890 kPa

For hydrocarbons expect methane 0.5 < Tri < 1.3 and mixture critical pressure < 0.8

For systems containing methane and/or hydrogen, molal average Tr < 0.93, and
methane mole fraction < 0.3. Mole fraction of other dissolved gases < 0.2

When predicting K-values of paraffins or olefins, liquid-phase aromatic mole

fraction should be < 0.5. Conversely, when predicting K-values of aromatics, liquid-
phase aromatic mole fraction should be > 0.5.

Correlation is not recommended at temperatures below about –18 C.

Abstract Property Packages

Sometimes you may want to enhance the predictions from Virtual Materials property
packages by using an abstract property package that will provide physical properties
for an specific set of phases and/or physical properties.

76 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 YawsPhysical
This property package provides empirical correlations for the calculation of
viscosity, thermal conductivity and surface tension using the equations defined for
the Yaws (1999) database.

Viscosity
The mixture viscosity is calculated using an empirical correlation for the liquid and
gas phase.

Special Components
The viscosity of water is calculated using the recommended NIST formulation for
the steam tables (1997). If at the pressure, temperature and phase specified the NIST
formulation can not calculate the desired value of the property values from DIPPR
(1999) are used.

Vapor Phase Viscosity

nc
= ∑x i
0
i i
p
+ xwater water 230
i ≠ water

i
o
= Yaws
i (T ) 231

i
p
= i
p
(T , P ) 232

The Yaws expression for viscosity is defined in the Yaws Database documentation.
The pressure correction term is calculated using the Reichenberg method (Reid et al.,
1987)

Liquid Phase Viscosity

nc
ln = ∑ xi ln i 233
i =1

i = Yaws
i (T ) 234

Thermal conductivity
The mixture thermal conductivity is calculated using an empirical correlation for the
liquid and gas phase.

Special Components
The thermal conductivity of water is calculated using the recommended NIST
formulation for the steam tables (1997). If at the pressure, temperature and phase
specified the NIST formulation can not calculate the desired value of the property
values from DIPPR (1999) are used.

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 77

 Vapor Phase Thermal Conductivity
nc
k =∑
xik i
nc 235
i =1
∑x A
j =1
j ij

k i = k iYaws (T ) 236

The pressure correction term is calculated using the Stiel and Thodos method (Reid
et al., 1987) while the A ij term is calculates using the Mason and Saxena method
(Reid et al., 1987)

Liquid Phase Thermal Conductivity

nc nc
k = ∑∑ i j ij 237
i =1 j =1

−1
1 1
= 2 +  238
ij
k k 
 i j 

And the factors are calculated according to Li's method (Reid et al, 1987)

Surface Tension
The mixture surface tension is calculated using an empirical correlation for the liquid
phase.

Special Components
The surface tension of water is calculated using the recommended NIST formulation
for the steam tables (1997). If at the pressure, temperature and phase specified the
NIST formulation can not calculate the desired value of the property values from
DIPPR (1999) are used.

Liquid Phase Surface Tension

nc
= ∑ xi i 239
i =1

i = Yaws
i (T ) 240

YawsThermal
The YawsThermal abstract property package provides enhanced enthalpies and heat
capacities for the liquid phase by using empirical expressions for liquid heat
capacity. The following definitions are important to understand how thermal
properties are calculated.

78 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Reference Temperature
When using empirical methods for the calculation of enthalpies, an inconsistency
frequently arises if one tries to simultaneously calculate the saturated enthalpy, heat
capacity and enthalpy of vaporization. Therefore, we elect to calculate the enthalpy
of vaporization at a reference temperature (298.15 K for substances with Tc > 298.15
K or normal boiling point for substances with Tc less or equal to 298.15 K) and keep
it constant at any temperature. Therefore, enthalpies of vaporization will be more
inaccurate as the system temperature deviates from the reference temperature.

Liquid Enthalpy
The liquid enthalpy is calculated as follows:

H L = H 0 + ∆H 241
nc
∆ H = − ∑ xi ∆H i
L L
242
i =1

∆H iL = ci + ∫ C piL dT 243
0

with the constant ci calculated to match exactly the enthalpy of the gas phase less
than the enthalpy of vaporization of component i at the reference temperature.

Simple Solid Package

This section details the assumptions made when estimating solid physical properties

Normal Boiling Point

Set equal to 0.7 * Tc of generic polymer (Orbey et al., 1998)

Molecular Weight
Arbitrarily set to 30,000.0 kg/kmol

Standard Liquid Density

The liquid density is set to an average value equal to 800 kg/m3, and the molar value
is then calculated base on the default molecular weight or the molecular weight
supplied by the user.

Reference Temperature for Standard Liquid Density

The reference temperature for standard liquid density is 298.15 K

Wilson Molar Volume

The Wilson Molar Volume is set to the inverse of the Standard Liquid Density at
298.15 K

Critical Temperature
Set equal to 1800.0 K (Orbey et al., 1998)

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 79

 Critical Pressure
Set equal to 1000 kPa (Orbey et al., 1998)

Critical Volume
Calculated using the definition of critical volume of ideal fluid with Zc of 0.27:

RZ cTc
Vc = Equal to 4.04031240 m3/kmol
Pc

Acentric Factor
Orbey et al. (1998) set all Mathias-Copeman constants to zero. In order to have
Peng-Robinson behaving in the same way the function:

fw = 0.3796 + 1.4850 w − 0.1644 w2 + 0.01667 w3 Has to be zero, and the

corresponding value for the acentric factor is -0.248608205952592.

Antoine Constants
The vapor pressure for solids is set arbitrarily to 1e-20 kPa when calculated using the
Antoine expression. The temperature limits for the Antoine expression are set
between 10 to 5000 K, and all the constants are set to zero, except the A constants
which is set to –4.605170e+01

Mathias-Copeman Constants
A, B and C set equal to 0.0 (Orbey et al., 1998)

Ideal Gas Heat Capacity

The ideal gas heat capacity is calculated using the –CH2- mer as a reference with the
group contribution constants for ideal gas heat capacity published by Joback (Reid et
al., 1987). These in turn were used to calculate the mer ideal gas hear capacity from
300 to 600 K, and a linear function was fitted to the estimated mer ideal gas heat
capacity values. The mer values are:
A = 7.554540E+00
B = 5.344037E-02
The actual molar heat capacity is calculated by multiplying A and B by the ratio of
the actual solid molecular weight and the mer molecular weight.

80 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 y = 5.344037E-02x + 7.554540E+00
R2 = 9.967258E-01

45

40

35

30

25

20

15

10

0
250 300 350 400 450 500 550 600 650

-CH2- Mer ideal gas molar heat capacity (kJ/kmol.K) as a function of temperature

COSTALD Characteristic Volume

The Characteristic volume is set to be equal to the critical volume

Solubility Parameter
The solubility parameter is set to the value reported to n-C12, equal to 1.60000E+04
in SI units

Rackett Constants
Estimated using the standard liquid density values and estimated critical properties

SeaLiquidVolume
Estimated using the Rackett Constants

Dipole Moment
Set to zero

Liquid Thermal Conductivity

Liquid Thermal conductivities are set to a constant value equal to 0.1 W/m.K

Surface Tension
The surface tension is set to a constant value equal to 1 N/m

Gas Viscosity
The gas viscosity is set to a constant equal to 1e-4 Pa.s

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 81

 Liquid Viscosity
The liquid viscosity is set to a constant value equal to 10,000 poise, corresponding to
low density polyethylene at 190 C with an average molecular weight of
approximately 30,000 (Orbey et al., 1998)

Gas Thermal Conductivity

The gas thermal conductivity is set to a constant value equal to 0.01 W/m.K

Solid Heat Capacity

The solid heat capacity is estimated by the heat capacity of low-density polyethylene
mer as reference (NIST Web Book, Steele 1978 data) and then scaled by the
component actual molecular weight. The solid heat capacity is set to be independent
of temperature

Solid Density
The solid density is estimated by using the density of low-density polyethylene at
298.15 K, equal to 880 kg/m3.

Solid Thermal Conductivity

The solid thermal conductivity is estimated using a constant value from Watlow
Electric Manufacturing Company, equal to 0.33 W/m.K. This value is kept constant

Test Using Component SAND

The component SAND does not have any physical property information except the
chemical type set to Inert Solid (SEA1) and a fictitious CASN value equal to VMG-
1.

Physical Property Value

Normal Boiling Point 1260.0
Molecular Weight 30,000
Critical Temperature 1800.0
Critical Pressure 1000.0
Critical Volume 4.04031240
Acentric Factor -0.248608205952592
Ideal Gas Heat Capacity A 16157.278026190
Ideal Gas Heat Capacity B 114.29563095999
Ideal Gas Heat Capacity C 0.0
Ideal Gas Heat Capacity D 0.0
Ideal Gas Heat Capacity E 0.0
Ideal Gas Heat Capacity Tmin 300.0
Ideal Gas Heat Capacity Tmax 600.0
Standard Liquid Density 800.0
Reference Temperature for Liquid 298.15
Density

82 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Rackett Liquid Density A 230.71591703062
Rackett Liquid Density B 0.26996785091871
Rackett Liquid Density N 0.28571428571429
Rackett Liquid Density Tc 1800.0
Rackett Liquid Tmin 298.15
Rackett Liquid Density Tmax 1800.0

Mixture property calculation for the solid phase

Density
The solid phase density is computed by averaging the molar volumes using the
following formula:

∑ mw x i i
= i
244
mwi
∑
i
xi
i

Volume
The solid phase molar volume is computed by averaging the molar volumes using
the following formula:
mwi
V =∑ xi 245
i i

Compressibility
The solid compressibility is calculated using the definition of compressibility factor:

PV
Z= 246
RT

Solid Enthalpy
The solid enthalpy is calculated using the solid heat capacity without any pressure
correction using the formulae below:

H i = ∫ ( Ai + BiT + CiT 2 )dT = AiT + BiT 2 + CiT 3

T
1 1
247
o
2 3

H = ∑ H i xi 248
i

The reference temperature is set to 0 K. Note that no excess enthalpy of mixing is

taken into account.

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 83

 Solid Entropy
The solid entropy is calculated using the solid heat capacity without any pressure
correction using the formulae below:

( Ai + BiT + CiT 2 )
( )
T
dT = Ai ln T + Bi (T − 1) + Ci T 2 − 1
1
Si = ∫ 249
1
T 2
S = ∑ Si xi − R ∑ xi ln xi 250
i i

The reference temperature for entropy calculations is set to 1 K

Solid Isobaric Heat Capacity

The solid isobaric heat capacity is calculated using the formulae below:

Cpi = Ai + Bi T + CiT 2 251

Cp = ∑ Cpi xi 252
i

Fugacity Coefficient
Fugacity coefficients for solid components in the solid phase are set to 1.0e-38.

Solid Fugacity
Solid fugacities are calculated using the definition of fugacity below.
f i = i xi P . The fugacity coefficients are computed using the values defined in the
Fugacity Coefficient item.

Activity Coefficients
Since the fugacity coefficient of a component is independent of composition as
defined in the Fugacity Coefficient item, it follows that the activity coefficients are
equal to 1.0

Standard State Fugacity

The standard state fugacity is defined as:

f i = i P . The fugacity coefficients are computed using the values defined in the
Fugacity Coefficient item.

Residual Enthalpy
Residual enthalpies are calculated using the difference between the solid enthalpy
and the ideal gas enthalpy. Note that no equation of state is used in the calculations.

84 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Residual Entropy
Residual enthalpies are calculated using the difference between the solid Entropy and
the ideal gas Entropy. Note that no equation of state is used in the calculations.

Residual Cp
Residual enthalpies are calculated using the difference between the solid Cp and the
ideal gas Cp. Note that no equation of state is used in the calculations.

Residual Cv
Residual enthalpies are calculated using the difference between the solid Cv and the
ideal gas Cv. Note that no equation of state is used in the calculations.

Solid Viscosity
Solid viscosity is set to 10,000 poise, and is independent of composition.

Surface Tension
Solid Surface tension is set to 1 N/m and is independent of composition

Thermal Conductivity
The solid thermal conductivity is calculated using the formulae below:

i = Ai + BiT + CiT 2 253

= ∑ i xi 254
i

Speed of sound
The speed of sound is set to 1950 m/s, corresponding to the value in polyethylene
referent to plane longitudinal wave in bulk material (Lide, 1990)

Isothermal Compressibility
1
The isothermal compressibility is set to since the compressibility factor is
P
assumed to be pressure independent.

 ∂P 
  Calculation
 ∂V T
The derivative is set to 1e38 to reflect the incompressible nature of the solid phase

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 85

 Coefficient of Thermal Expansion
1  ∂L 
The coefficient of thermal expansion for solids is defined as B=   . The
L  ∂T  P
property package returns a constant value equal to 13e-05, typical for polyethylene
(EDL Inc, 1999)

Property Package Calculation Test Using

Component Sand
A property package of type SimpleSolid was created and the component SAND was
loaded. Conditions were set to 101.325 kPa, 298.15 K and pure SAND. The
following physical properties are thus calculated:

Physical Property Value

SeaMolecularWeight 30,000
SeaZFactor 1.39345e+000
SeaVolume 3.40909e+001
SeaMassDensity 8.80000e+002
SeaLnFugacityCoefficient -8.74982e+001
SeaLnActivityCoefficient 0.00000e+000
SeaLnStandardStateFugacity -8.28799e+001
SeaLnFugacity -8.28799e+001
SeaEnthalpy 1.65156e+007
SeaEntropy 3.15611e+005
SeaCp 5.53936e+004
SeaCv 5.53853e+004
SeaIdealGasEnthalpy 9.89736e+006
SeaIdealGasEntropy 1.26021e+005
SeaIdealGasCp 5.02345e+004
SeaResidualEnthalpy 6.61826e+006
SeaResidualEntropy 1.89590e+005
SeaResidualCp 5.15912e+003
SeaResidualCv 5.15912e+003
SeaViscosity 1.00000e+003
SeaThermalConductivity 3.28776e-001
SeaSurfaceTension 1.00000e+000
SeaSpeedOfSound 1.95000e+003
SeaIsothermalCompressibility 9.86923e-003

86 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 SeadPdVt 1.00000e+038
12
SeaIdealGasFormation -1.09894e+009
13
SeaIdealGasGibbs -1.09894e+009
14
SeaMechanicalZFactor -1.23210e+004

Molecular Pure Component Estimation Methods

Virtual Materials requires at When performing process calculations it is common to have physical properties
least the normal boiling estimated due to missing measured physical property values. In this section the
point for estimating physical necessary steps for automatic estimation of pure component properties are described.
properties, or chemical
structure defined by UNIFAC.

Virtual Materials physical property system can defined pure component properties
that do not have correspondent in the pure component database. From the pure
component physical property estimator these pure component properties are as valid
as pure component properties coming from the pure component database, and some
keywords you find in the items below may not be in the pure component database
keyword definition.

StandardLiquidDensity
If LiquidDensity@298 is available then StandardLiquidDensity is set to
LiquidDensity@298
Else if RackettLiquidDensity parameters are available then calculate the liquid
density using the Rackett parameters and the following criteria:
If CriticalTemperature < 298.15 then use T = NormalBoilingPoint for calculations
Else use T = 298.15 K
Else
Use the Katz-Firoozabadi correlation to estimate the liquid density at 60 F.

LiquidDensityRefT
If StandardLiquidDensity was determined using LiquidDensity@298 or component
is sub-critical at 298.15 then LiquidDensityRefT = 298.15
Else if component is supercritical at 298.15 then LiquidDensityRefT =
NormalBoilingPoint
Else LiquidDensityRefT = 288.705556 K

MolecularWeight
Calculate using Twu's method (Twu, 1985)

12
Value correspond to all ideal gas enthalpy of formation constants unknown
13
Value correspond to all ideal gas Gibbs free energy of formation constants unknown
14
Default value for activity coefficient models

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 87

 WilsonMolarVolume
Calculate using LiquidDensity@298

CriticalTemperature
Calculate using the Lee-Kesler correlation (Lee and Kesler, 1975)

CriticalPressure
Calculate using the Lee-Kesler correlation (Lee and Kesler, 1975)

CriticalVolume
Calculate using the API method 14A3.1 (API, 1992)

CriticalCompressibility
PcVc
Zc = 255
RT c

AcentricFactor
Calculate using the Lee-Kesler correlation (Lee and Kesler, 1975)

SRKAcentricFactor
Set to be identical to AcentricFactor

Poly5IdealGasCpA
Note that all necessary Calculated using the Lee-Kesler correlation (Lee and Kesler, 1975)
polynomial coefficients will
also be calculated

Antoine5LogA or DIPPRAntoine0
Note that all necessary Calculated using the Lee-Kesler correlation (Lee and Kesler, 1975)
Antoine coefficients will also
be calculated

PengRobinsonMathiasCopemanA
Calculated using Antoine5Log coefficients and VIRTUAL MATERIALS GROUP
proprietary regression method.

COSTALDCharacteristicVolume
Calculated to match liquid density at reference temperature

88 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 vanderWaalsVolume
If chemical structure is available calculate vanderWaalsVolume using UNIFAC
contributions.
Else estimate vanderWaalsVolume using proprietary molecular weight correlation

vanderWaalsArea
If chemical structure is available calculate vanderWaalsArea using UNIFAC
contributions.
Else estimate vanderWaalsArea using proprietary molecular weight correlation

UNIQUACR
Calculate based on vanderWaalsVolume and polyethylene mer value

UNIQUACQ
Calculate based on vanderWaalsArea and polyethylene mer value

UNIQUACL
l = 5.0 (R - Q) - (R - 1.0) 256

SolubilityParameter
Estimate using enthalpy of vaporization from Pitzer correlation (Reid et al, 1987)

∆U vapourization
= 257
V
∆ U vapourization = ∆ H vapourization − RT 258

RackettLiquidDensityA
Note that the remaining Calculated using the LiquidDensityRefT, StandardLiquidDensity and
Rackett parameters will also CriticalVolume
be calculated

SeaLiquidVolumeA
Note that the remaining Fast saturated liquid volume correlation for dynamic calculations. Use Rackett
SeaLiquidVolume parameters correlation to generate table of density versus temperature points.
will also be calculated
2

V = A + B1 −  + C 1 − 
T T
259
 Tc   Tc 

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 89

 LiquidThermalConductivityA
Note that the remaining Calculated using API procedure 12A1.2 (API, 1992)
LiquidThermalConductivity
parameters will also be
calculated

DipoleMoment
Set to zero by default

SurfaceTensionA
Note that the remaining Estimated using the Brock and Bird correlation (Reid et al, 1987)
SurfaceTension parameters
will also be calculated

GasViscosityA
Note that the remaining Estimated using Chung's low pressure viscosity estimation method (Reid et al, 1987)
GasViscosity parameters will
also be calculated

LiquidViscosityA
Note that the remaining Estimated using the Letsou-Stiel correlation (Reid et al, 1987)
LiquidViscosity parameters
will also be calculated

GasThermalConductivityA
Note that the remaining Estimated using Chung's low pressure thermal conductivity method (Reid et al,
GasThermalConductivityPara 1987)
meters will also be calculated

Default Pure Component Properties – Yaws.mdb

Chemical Properties Virtual Materials comes with all the data from the "Chemical Properties Handbook",
Handbook by Carl L. Yaws; edited by Dr. Carl L. Yaws from Lamar University. Virtual Materials works closely
McGraw-Hill (1999) with Dr. Yaws to ensure that the most uptodate version of his pure component data
collection work is available.
In addition to all common physical properties used for process simulation, Virtual
Materials allows you to calculate enthalpies of formation, determine chemical
equilibrium, design stripping operations for the removal of organic pollutants from
water, determine active carbon adsorption capacities, determine lower explosion
limits, determine recommended exposure limits to design facilities while
safeguarding health, determine the effect of salt in the solubility of hydrocarbons in
water, among other calculations.
In this section the access labels and necessary equations for the access of all
properties from Virtual Materials pure component database are described.

90 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Undefined Values
When creating your own application you should always check for non-defined values
coming from the database. Undefined values are coded using the value –12321.

IdentificationNumber
Arbitrary number identifies a component. The user is encouraged to use the CASN
number as a more appropriate identifier. Appendix A has a complete list of names,
CASN and identification numbers used by Virtual Materials

Formula
Chemical Formula.

Name
Common name of chemical compound

MolecularWeight
Compound molecular weight in kg/kmol

FreezingPoint
Compound Freezing Point in K

NormalBoilingPoint
Compound Normal Boiling Point at 1 atm in K

CriticalTemperature
Compound critical temperature in K

CriticalPressure
Compound critical pressure in kPa

CriticalDensity
Compound critical density in kg/m3

CriticalCompressibility
Compound critical compressibility

AcentricFactor
Compound Acentric Factor as defined by Pitzer

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 91

 EnthalpyOfFusion
Compound enthalpy of fusion in J/mol at freezing point

SolidDensity
Compound solid density at specific temperature given by SolidDensityTemperature

LiquidDensity@298
Compound liquid density at 25 C

LowerExplosionLimitVol
Lower explosive limit in air expressed in volume %

UpperExplosionLimitVol
Upper explosive limit in air expressed in volume %

ExplosionLimitStatus
Upper and lower explosive limit in air status, experimental or estimated

FlashPointTemperature
Flash point temperature in air, K

FlashPointStatus
Flash point status, experimental or estimated

AutoIgnitionTemperature
Auto ignition temperature, K

AutoIgnitionTemperatureStatus
Auto ignition temperature status, experimental or estimated

PermissibleExposureLimitOSHAppm
Permissible exposure limit in air in workplace of the Occupational Safety and Health
Administration, ppm (volume)

PermissibleExposureLimitOSHAmgm3
Permissible exposure limit in air in workplace of the Occupational Safety and Health
Administration, mg/m3

92 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 RecommendedExposureLimitNIOSHppm
Permissible exposure limit in air in workplace of the National Institute for
Occupational Safety and Health, ppm (volume)

RecommendedExposureLimitNIOSHmgm3
Permissible exposure limit in air in workplace of the National Institute for
Occupational Safety and Health, mg/m3

ImmediatelyDangerousToLifeHealthppm
Threshold limit value in air in workplace of the American Conference of
Governmental Industrial Hygienists, ppm (volume)

ImmediatelyDangerousToLifeHealthmgm3
Threshold limit value in air in workplace of the American Conference of
Governmental Industrial Hygienists, mg/m3

EnthalpyOfCombustionAt298
Enthalpy of combustion at 25 C. It is defined as the net increase in heat content when
a substance in its standard state at ambient conditions (77 F and 1 atm) undergoes
complete oxidation. The products of combustion are CO2(gas), H2O(gas), F2(gas),
Cl2(gas), Br2(gas), I2(gas), N2(gas), SO2(gas), H3PO4(solid) and
SiO2(crystobalite)

Important: The value reported is the negative if the enthalpy of combustion

EnthalpyOfCombustionState
State of compound going under combustion (gas, liquid, solid)

CASN
The Chemical Abstracts Chemical Abstracts Service Number
Service Number is an
universal identifier for
chemical species. It is used by
Virtual Materials to toggle
special handling for
components such as water.

RadiusofGyration
Radius of gyration in m

SolubilityParameter
Hildebrand's solubility parameter in (J/m3)^0.5

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 93

 Dipole Moment
Dipole moment in C.m

vanderWaalsArea
van der Waals area in m2/kmol

vanderWaalsVolume
van der Waals volume in m3/kmol

RefractiveIndex
Refractive index at 25 C

ChemicalFamily
Chemical family definition using the American Institute of Chemical Engineers
codes defined by the DIPPR project 801.
The family codes are defined below.
Family Chemical Type Family Chemical Type
Code Code
AA n-Alkanes US Unsaturated
Aliphatic Esters
MA Methyl Alkanes RS Aromatic Esters
DA Dimethyl AT Aliphatic Ethers
Alkanes
OA Other Alkanes OT Other
Ethers/Diethers
CA Cyclo Alkanes CT Epoxides
GA Alkyl Cyclo TT Peroxides
Pentanes
HA Alkyl Cyclo AH C1/C2 Aliphatic
Hexanes Chlorides
RA Multiring Cyclo HH C3 & Higher
Alkanes Aliphatic
Chlorides
AE 1-Alkenes RH Aromatic
Chlorides
BE 2,3,4-Alkenes VH C,H,Br
Compounds
ME Methyl Alkenes WH C, H, I
Compounds
EE Ethyl and FH C, H, F
Higher Alkenes Compounds
CE Cyclo Alkenes PH C, H
Multihalogen

94 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Compounds
DE DiAlkenes AM N-Aliphatic
Primary Amines
YY Alkynes BM Other Aliphatic
Amines
AR n-Alkyl RM Aromatic Amines
Benzenes
BR Other Alkyl OM Other Amines,
Benzenes Imines
MR Other Mono NX Nitriles
Aromatics
DR Naphtalenes TN C, H, NO2
Compounds
OR Other YN Isocyanates/Diis
Condensed ocyanates
Rings
PR Diphenyl/Polyar SD Mercaptans
omatics
TR Terpenes SF Sulfides/Thiophe
nes
HR Other PC Polyfunctional
Hydrocarbon Acids
Rings
IG Inorganic PS Polyfunctional
Gases Esters
LD Aldehydes PO Other
Polyfunctional C,
H, O
KK Ketones NP Polyfunctional
Nitriles
AL n-Alcohols TM NitroAmines
OL Other Aliphatic PM Polyfunctional
Alcohols Amides/Amines
CL CycloAliphatic PN Polyfunctional C,
Alcohols H, O, N
RL Aromatic SP Polyfunctional C,
Alcohols H, O, S
PL Polyols HP Polyfunctional C,
H, O, Halide
AC n-Aliphatic BP Polyfunctional C,
Acids H, N, Halide, (O)
OC Other Aliphatic OP Other
Acids Polyfunctional
Organics
DC Dicarboxylic LX Elements
Acids

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 95

 RC Aromatic SX Silanes/Siloxane
Carboxilic s
Acids
HD Anhydrides GI Organic/Inorgani
c Compounds
FS Formates IC Inorganic Acids
ES Acetates IB Inorganic Bases
BS Propionates GS Organic Salts
and Butyrates
SS Other OS Other Inorganic
Saturated Salts
Aliphatic Esters
IH Inorganic OI Other Inorganics
Halides

Ideal gas heat capacity calculation

The ideal gas heat capacity is a function of temperature and is calculated using a
simple polynomial. The coefficients are accessed as follows:
Virtual Materials Keyword Coefficient
Poly5IdealGasCpA A
Poly5IdealGasCpB B
Poly5IdealGasCpC C
Poly5IdealGasCpD D
Poly5IdealGasCpE E
Poly5IdealGasCpTmin Minimum Temperature
Poly5IdealGasCpTmax Maximum Temperature

Temperature in K, Heat capacity in j/mol.K

C 0p = A + BT + CT 2 + DT 3 + ET 4 260

Saturated Liquid Density Calculation

The saturated liquid density is calculated using the Rackett equation. The necessary
coefficients are accessed as follows:
Virtual Materials keyword Coefficient
RackettLiquidDensityA A
RackettLiquidDensityB B
RackettLiquidDensityN N
RackettLiquidDensityTc Tc
RackettLiquidDensityTmin Minimum Temperature
RackettLiquidDensityTmax Maximum Temperature

Temperature in K, liquid density in kg/m3

96 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 N
 T 
− 1 − 
= AB  Tc 
261

Saturated Liquid Vapour Pressure

The saturated liquid vapour pressure is calculated using an extended Antoine
equation. The necessary coefficients are accessed as follows:
Virtual Materials Keyword Coefficient
Antoine5LogA A
Antoine5LogB B
Antoine5LogC C
Antoine5LogD D
Antoine5LogE E
Antoine5LogTmin Minimum Temperature
Antoine5LogTmax Maximum Temperature

Temperature in K, vapour pressure in kPa

B
ln P = A + + C ln T + DT + ET 2 262
T

Enthalpy of vaporization of liquid

The enthalpy of vaporization of pure liquid is calculated using a simple three
parameter equation. The necessary coefficients are accessed as follows:
Virtual Materials Keyword Coefficient
EnthalpyOfVapourizationA A
EnthalpyOfVapourizationB B
EnthalpyOfVapourizationN N
EnthalpyOfVapourizationTmin Minimum Temperature
EnthalpyOfVapourizationTmax Maximum Temperature

Temperature in K, enthalpy of vaporization in kJ/kmol

N
 T
∆H vap
= A1 −  263
 B

Surface Tension
The surface tension is calculated using a simple 3 constant equation. The necessary
coefficients are accessed as follows:
Virtual Materials Keyword Coefficient
SurfaceTensionA A
SurfaceTensionB B
SurfaceTensionN N

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 97

 SurfaceTensionTmin Minimum Temperature
SurfaceTensionTmax Maximum Temperature
Temperature in K, surface tension in N/m
N
 T
= A 1 −  264
 B

Liquid Heat Capacity

Liquid heat capacities are calculated using a simple polynomial. The necessary
coefficients are accessed as follows:
Virtual Materials Keyword Coefficient
LiquidHeatCapacityA A
LiquidHeatCapacityB B
LiquidHeatCapacityC C
LiquidHeatCapacityD D
LiquidHeatCapacityTmin Minimum Temperature
LiquidHeatCapacityTmax Maximum Temperature

Temperature in K and liquid heat capacity in J/mol.K

C p = A + BT + CT 2 + DT 3 265

Ideal Gas Enthalpy of Formation

Ideal gas enthalpy of formation is calculated using a simple polynomial. The
necessary coefficients are accessed as follows:
Virtual Materials Keyword Coefficient
IdealGasEnthalpyOfFormationA A
IdealGasEnthalpyOfFormationB B
IdealGasEnthalpyOfFormationC C
IdealGasEnthalpyOfFormationTmin Minimum Temperature
IdealGasEnthalpyOfFormationTmax Maximum Temperature

Temperature in K and ideal gas enthalpy of formation in J/mol

∆H of = A + BT + CT 2 266

Ideal Gas Gibbs Free Energy of Formation

Ideal gas Gibbs free energy of formation is calculated using a simple polynomial.
The necessary coefficients are accessed as follows:
Virtual Materials Keyword Coefficient
IdealGasGibbsFreeEnergyOfFormati A

98 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 onA
IdealGasGibbsFreeEnergyOfFormati B
onB
IdealGasGibbsFreeEnergyOfFormati C
onC
IdealGasGibbsFreeEnergyOfFormati Minimum Temperature
onTmin
IdealGasGibbsFreeEnergyOfFormati Maximum Temperature
onTmax

Temperature in K and ideal gas Gibbs free energy of formation in J/mol

∆G of = A + BT + CT 2 267

High Temperature Ideal Gas Heat Capacity

Special correlation for ideal gas heat capacities extended to 3000 K. The necessary
coefficients are accessed as follows:
Virtual Materials Keyword Coefficient
HTIdealGasHeatCapacityA A
HTIdealGasHeatCapacityB B
HTIdealGasHeatCapacityC C
HTIdealGasHeatCapacityD D
HTIdealGasHeatCapacityTmin Minimum Temperature
HTIdealGasHeatCapacityTmax Maximum Temperature

Temperature in K and ideal gas heat capacity in J/mol.K

B C D
C op = A + + 2 + 3 268
T T T

Solid Heat Capacity

Solid heat capacity is calculated using a simple polynomial. Coefficients are
accessed as follows:
Virtual Materials Keyword Coefficients
SolidHeatCapacityA A
SolidHeatCapacityB B
SolidHeatCapacityC C
SolidHeatCapacityTmin Minimum Temperature
SolidHeatCapacityTmax Maximum Temperature

Temperature in K and solid heat capacity in J/mol.K

C p = A + BT + CT
s 2

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 99

 Liquid Viscosity
Liquid viscosities are calculated using a modified Antoine Equation. The necessary
coefficients are accessed as follows:
Virtual Materials keyword Coefficients
LiquidViscosityA A
LiquidViscosityB B
LiquidViscosityC C
LiquidViscosityD D
LiquidViscosityTmin Minimum Temperature
LiquidViscosityTmax Maximum Temperature

Temperature in K, liquid viscosity in Pa.s

B
ln = A+ + CT + DT 2 269
T

Gas Viscosity
Gas viscosities are calculated using a simple polynomial. The necessary coefficients
are accessed as follows:
Virtual Materials keyword Coefficients
GasViscosityA A
GasViscosityB B
GasViscosityC C
GasViscosityTmin Minimum Temperature
GasViscosityTmax Maximum Temperature

Temperature in K, gas viscosity in Pa.s

= A + BT + CT 2 270

Liquid Thermal Conductivity

Liquid thermal conductivities are calculated using one of two different equation
types. The necessary coefficients are accessed as follows:
Virtual Materials keyword Coefficient
LiquidThermalConductivityA A
LiquidThermalConductivityB B
LiquidThermalConductivityC C
LiquidThermalConductivityTmin Minimum Temperature
LiquidThermalConductivityTmax Maximum Temperature
LiquidThermalConductivityEqType Equation format

T in K and liquid thermal conductivity in W/m.K

Equation Type 105

100 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 2
 T 7
ln = A + B 1 −  271
 C
Equation Type 1

= A + BT + CT 2 272

Gas Thermal conductivities

Gas thermal conductivities are calculated using a simple polynomial. The necessary
coefficients are accessed as follows:
Virtual Materials keyword Coefficients
GasThermalConductivityA A
GasThermalConductivityB B
GasThermalConductivityC C
GasThermalConductivityTmin Minimum Temperature
GasThermalConductivityTmax Maximum Temperature

T in K and gas thermal conductivities in W/m.K

= A + BT + CT 2 273

Solid Thermal Conductivities

Solid thermal conductivities are calculated using a simple polynomial. The necessary
coefficients are accessed as follows:
Virtual Materials keyword Coefficients
SolidThermalConductivityA A
SolidThermalConductivityB B
SolidThermalConductivityC C
SolidThermalConductivityTmin Minimum Temperature
SolidThermalConductivityTmax Maximum Temperature

T in K and solid thermal conductivity in W/m.K

= A + BT + CT 2 274

Henry law data in water at fixed temperature

Single point Henry law value for Organics in water at a fixed temperature
Virtual Materials keyword keyword definition
HenryConstantInWaterTemperature Temperature for Henry constant in K
HenryConstantInWaterInMoleFractio Henry law constant in atm/mol
n fraction
HenryConstantInWaterInVolumeFra Henry law constant in atm/mol/m3
ction

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 101

 Solubility in water of organic compounds at a fixed
temperature
Single point solubilities for Organics in water at a fixed temperature
Virtual Materials keyword keyword definition
SolubilityInWaterTemperature Temperature for water solubility
SolubilityInwaterInMass Solubility in ppm (mass)
SolubilityInWaterInMol Solubility in ppm (mole)
SolubilityInWaterStatus Estimated / Experimental

Solubility in water of organic compounds as a

function of temperature
Solubility of organic compounds in water as a function of temperature
Virtual Materials keyword Coefficients
SolubilityInWaterA A
SolubilityInWaterB B
SolubilityInWaterC C
SolubilityInWaterTmin Minimum Temperature
SolubilityInWaterTmax Maximum Temperature
SolubilityInWater@298 Solubility at 25 C
SolubilityStatus Estimated / Experimental

T in K and solubility in ppm (weight)

B C
ln S = A + + 275
T T2

Effect of salt concentration in hydrocarbon

solubility in water
Effect of NaCl concentration in water in the solubility of Organics in water at 25 C.
Virtual Materials keyword Coefficients
SolubilityInWaterWithNaClA A
SolubilityInWaterWithNaClB B
SolubilityInWaterWithNaClC C
SolubilityInWaterWithNaClXmin minimum salt concentration in
ppm(wt)
SolubilityInWaterWithNaClXmax maximum salt concentration in ppm
(wt)
SolubilityInWaterWithNaClStatus Estimated/Experimental

X in ppm (wt) and S in ppm (wt)

ln S = A + BX + CX 2 276

102 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Diffusion Coefficients in Air
Diffusion coefficients in air are calculated using a simple polynomial. The necessary
coefficients are accessed as follows:
Virtual Materials keyword Coefficients
DiffusionCoefficientInAirA A
DiffusionCoefficientInAirB B
DiffusionCoefficientInAirC C
DiffusionCoefficientInAirTmin Minimum Temperature
DiffusionCoefficientInAirTmax Maximum Temperature

T in K and D in m2/s

D = A + BT + CT 2 277

Diffusion Coefficients in Water

Diffusion coefficients in water are calculated using a simple 2 parameter equation.
The necessary coefficients are accessed as follows:
Virtual Materials keyword Coefficients
DiffusionCoefficientInWaterA A
DiffusionCoefficientInWaterB B
DiffusionCoefficientInWaterTmin Minimum Temperature
DiffusionCoefficientInWaterTmax Maximum Temperature

T in K and D in m2/s

B
log D = A + 278
T

Liquid Thermal Expansion

The liquid thermal expansion as a function of temperature is given by a simple two
parameter equation. The necessary coefficients are accessed as follows:
Virtual Materials keyword Coefficients
LiquidThermalExpansionA A
LiquidThermalExpansionM M
LiquidThemalExpansionTc Tc
LiquidThermalExpansion@298 value at 25 C
LiquidThermalExpansionTmin Minimum Temperature
LiquidThermalExpansionTmax Maximum Temperature

T in K, B in 1/K
M

B = A1 − 
T
279
 Tc 

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 103

 1  ∂V  1  ∂V 
B=   ≅   280
V  ∂T  p V  ∂T  saturation

Adsorption on Activated Carbon

Adsorption capacity of Organics in air at 25 C and 1 atm.
Virtual Materials keyword Coefficients
AdsorptionInActivatedCarbonA A
AdsorptionInActivatedCarbonB B
AdsorptionInActivatedCarbonC C
ConcentrationInGas@298And1Atm Minimum Temperature
Min
ConcentrationInGas@298And1Atm Maximum Temperature
Max
AdsorptionAt10ppm(vol) Adsorption capacity at gas
concentration equal to 10 ppm
(volume)

y is the concentration of pollutant in gas at 25 C and 1 atm in ppm (volume) and Q is

the adsorption capacity at equilibrium in g of pollutant / 100 g of carbon

log Q = A + B log y + C(log y )

2
281

UNIFAC structure
The UNIFAC structure is defined in the UNIFACStruct field as a string using the
following shorthand:
(Number Of Groups)i (Group Type)i .
Example: Ethanol
1 1 1 2 1 15
The definition of UNIFAC groups currently supported by Virtual Materials can be
found below.

Main Group Sub Group Main Group Sub UNIFAC R UNIFAC Q

# Group #

CH2 CH3 1 1 9.0110E-01 8.4800E-01

CH2 CH2 1 2 6.7440E-01 5.4000E-01
CH2 CH 1 3 4.4690E-01 2.2800E-01
CH2 C 1 4 2.1950E-01 0.0000E+00
C=C CH2=CH 2 5 1.3454E+00 1.1760E+00
C=C CH=CH 2 6 1.1167E+00 8.6700E-01
C=C CH2=C 2 7 1.1173E+00 9.8800E-01
C=C CH=C 2 8 8.8860E-01 6.7600E-01
C=C C=C 2 9 6.6050E-01 4.8500E-01
ACH ACH 3 10 5.3130E-01 4.0000E-01

104 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 ACH AC 3 11 3.6520E-01 1.2000E-01
ACCH2 ACCH3 4 12 1.2663E+00 9.6800E-01
ACCH2 ACCH2 4 13 1.0396E+00 6.6000E-01
ACCH2 ACCH 4 14 8.1210E-01 3.4800E-01
OH OH 5 15 1.0000E+00 1.2000E+00
CH3OH CH3OH 6 16 1.4311E+00 1.4320E+00
H2O H2O 7 17 9.2000E-01 1.4000E+00
ACOH ACOH 8 18 8.9520E-01 6.8000E-01
CH2CO CH3CO 9 19 1.6724E+00 1.4480E+00
CH2CO CH2CO 9 20 1.4457E+00 1.1800E+00
CHO CHO 10 21 9.9800E-01 9.4800E-01
CCOO CH3COO 11 22 1.9031E+00 1.7280E+00
CCOO CH2COO 11 23 1.6764E+00 1.4200E+00
HCOO HCOO 12 24 1.2420E+00 1.1880E+00
CH2O CH3O 13 25 1.1450E+00 1.0880E+00
CH2O CH2O 13 26 9.1830E-01 7.8000E-01
CH2O CHO 13 27 6.9080E-01 4.6800E-01
CH2O THF 13 28 9.1830E-01 1.1000E+00
CNH2 CH3NH2 14 29 1.5959E+00 1.5440E+00
CNH2 CH2NH2 14 30 1.3692E+00 1.2360E+00
CNH2 CHNH2 14 31 1.1417E+00 9.2400E-01
CNH CH3NH 15 32 1.4337E+00 1.2440E+00
CNH CH2NH 15 33 1.2070E+00 9.3600E-01
CNH CHNH 15 34 9.7950E-01 6.2400E-01
(C)3N CH3N 16 35 1.1865E+00 9.4000E-01
(C)3N CH2N 16 36 9.5970E-01 6.3200E-01
ACNH2 ACNH2 17 37 1.0600E+00 8.1600E-01
pyridine C5H5N 18 38 2.9993E+00 2.1130E+00
pyridine C5H4N 18 39 2.8332E+00 1.8330E+00
pyridine C5H3N 18 40 2.6670E+00 1.5530E+00
CCN CH3CN 19 41 1.8701E+00 1.7240E+00
CCN CH2CN 19 42 1.6434E+00 1.4160E+00
COOH COOH 20 43 1.3013E+00 1.2240E+00
COOH HCOOH 20 44 1.5280E+00 1.5320E+00
CCl CH2Cl 21 45 1.4654E+00 1.2640E+00
CCl CHCl 21 46 1.2380E+00 9.5200E-01
CCl CCl 21 47 1.0106E+00 7.2400E-01
CCl2 CH2Cl2 22 48 2.2564E+00 1.9980E+00
CCl2 CHCl2 22 49 2.0606E+00 1.6840E+00
CCl2 CCl2 22 50 1.8016E+00 1.4480E+00
CCl3 CHCl3 23 51 2.8700E+00 2.4100E+00
CCl3 CCl3 23 52 2.6401E+00 2.1840E+00
CCl4 CCl4 24 53 3.3900E+00 2.9100E+00
ACCl ACCl 25 54 1.1562E+00 8.4400E-01
CNO2 CH3NO2 26 55 2.0086E+00 1.8680E+00
CNO2 CH2NO2 26 56 1.7818E+00 1.5600E+00

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 105

 CNO2 CHNO2 26 57 1.5544E+00 1.2480E+00
ACNO2 ACNO2 27 58 1.4199E+00 1.1040E+00
CS2 CS2 28 59 2.0570E+00 1.6500E+00
CH3SH CH3SH 29 60 1.8770E+00 1.6760E+00
CH3SH CH2SH 29 61 1.6510E+00 1.3680E+00
furfural furfural 30 62 3.1680E+00 2.4840E+00
DOH DOH 31 63 2.4088E+00 2.2480E+00
I I 32 64 1.2640E+00 9.9200E-01
Br Br 33 65 9.4920E-01 8.3200E-01
acetylene CHC 34 66 1.2920E+00 1.0880E+00
acetylene CC 34 67 1.0613E+00 7.8400E-01
DMSO DMSO 35 68 2.8266E+00 2.4720E+00
ACRY ACRY 36 69 2.3144E+00 2.0520E+00
ClCC Cl-(C=C) 37 70 7.9100E-01 7.2400E-01
ACF ACF 38 71 6.9480E-01 5.2400E-01
DMF DMF 39 72 3.0856E+00 2.7360E+00
DMF HCON(CH2)2 39 73 2.6322E+00 2.1200E+00
CF2 CF3 40 74 1.4060E+00 1.3800E+00
CF2 CF2 40 75 1.0105E+00 9.2000E-01
CF2 CF 40 76 6.1500E-01 4.6000E-01
COO COO 41 77 1.3800E+00 1.2000E+00
SiH2 SiH3 42 78 1.6035E+00 1.2630E+00
SiH2 SiH2 42 79 1.4443E+00 1.0060E+00
SiH2 SiH 42 80 1.2853E+00 7.4900E-01
SiH2 Si 42 81 1.0470E+00 4.1000E-01
SiO SiH2O 43 82 1.4838E+00 1.0620E+00
SiO SiHO 43 83 1.3030E+00 7.6400E-01
SiO SiO 43 84 1.1044E+00 4.6600E-01
NMP NMP 44 85 3.9810E+00 3.2000E+00
CClF CCl3F 45 86 3.0356E+00 2.6440E+00
CClF CCl2F 45 87 2.2287E+00 1.9160E+00
CClF HCCl2F 45 88 2.4060E+00 2.1160E+00
CClF HCClF 45 89 1.6493E+00 1.4160E+00
CClF CClF2 45 90 1.8174E+00 1.6480E+00
CClF HCClF2 45 91 1.9670E+00 1.8280E+00
CClF CClF3 45 92 2.1721E+00 2.1000E+00
CClF CCl2F2 45 93 2.6243E+00 2.3760E+00
CON CONH2 46 94 1.4515E+00 1.2480E+00
CON CONHCH3 46 95 2.1905E+00 1.7960E+00
CON CONHCH2 46 96 1.9637E+00 1.4880E+00
CON CON(CH3)2 46 97 2.8589E+00 2.4280E+00
CON ONCH3CH2 46 98 2.6322E+00 2.1200E+00
CON CON(CH2)2 46 99 2.4054E+00 1.8120E+00
OCCOH C2H5O2 47 100 2.1226E+00 1.9040E+00
OCCOH C2H4O2 47 101 1.8952E+00 1.5920E+00
CH2S CH3S 48 102 1.6130E+00 1.3680E+00

106 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 CH2S CH2S 48 103 1.3863E+00 1.0600E+00
CH2S CHS 48 104 1.1589E+00 7.4800E-01
morpholine morpholine 49 105 3.4740E+00 2.7960E+00
thiophene C4H4S 50 106 2.8569E+00 2.1400E+00
thiophene C4H3S 50 107 2.6908E+00 1.8600E+00
thiophene C4H2S 50 108 2.5247E+00 1.5800E+00

Hayden-O'Connell Association Coefficient

The Hayden-O'Connell association coefficient has the keyword HaydenOConnell.

Electric Charge
The electric charge property holds the electric charge of an ion and can be accessed
using the keyword ElectricCharge. This property is usually defined only for
electrolyte based property packages such as UREA++.

Activity Coefficient Normalization

The activity coefficient normalization defines the use of symmetric or unsymmetrical
normalization of activity coefficients. The normalization type is used by electrolyte
based property packages such as UREA++ and the following definition is used:
GammaNormalization = 0 Symmetric Normalization (default)
GammaNormalization = 1 Unsymmetrical Normalization (ions)

Octanol / Water Partition Coefficient

The Octanol/Water partition coefficient is defined as the ratio of the concentration of
a chemical compound in the Octanol phase to the concentration of the same chemical
in the water phase.
KOWQualityCode = 1 Experimental Value
KOWQualityCode = 2 Estimated Value
Log10KOW Decimal logarithm of Octanol / Water partition
coefficient.

Nomenclature
A, B, C, D Henry coefficient constants
A Modified reduced dipole moment
A Helmholtz energy
B Second Virial Coefficient, m3/kmol
bo Characteristic molecular volume
c1, c2 Functions of non-polar acentric factor
C Auxiliary quantity defined by equation 59

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 107

 Cp Isobaric Heat Capacity
Cv Isochoric heat capacity
E Prexponential factor for dimerization reactions
Err% Percent absolute error
exp Experimental value
f Fugacity
H Henry law coefficient
H Enthalpy
I Principal moment of inertia
k Boltzmann constant
K Chemical equilibrium constant
m Molecular mass
n Number of moles
nT Total number of moles at equilibrium
T Absolute temperature
P Pressure
R gas constant
R Radius of a sphere
RD Radius of gyration, Angstroms
S Entropy
v, V Molar volume
VMG Calculated by VMG model
x, X Molar composition
y Vapor mole fraction
z Compressibility Factor
z Actual mole fraction of species
Z Compressibility factor

Superscripts
bound Contribution to the second virial coefficient fro m bonding
potential energy
chemical Contribution to the second virial coefficient from
chemical reactions (dimerization)
D Contribution to the second virial coefficient from
chemical and reaction interactions
D Dimerization interactions
F, free Contribution to the second virial coefficient from physical
interactions
I,II,… Phase

108 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 metastable Contribution to the second virial coefficient from
metastable potential energy
mix Value referent to the mixture
n Iteration number
nc Number of components
np Number of Phases
P Physical interactions
pure Calculated for component pure at system P and T
sat At saturation conditions
solvent Value measured in solvent
T Referent to total number of species
0 Ideal gas state
_ Partial molar value

Subscripts
c Critical
free Contributions from non chemical factors for second virial
coefficient
i,j,k Component index
ij Associated substance ij (ij i is the same as j we have a
dimer)
non-polar Non-polar contribution to the second virial coeffic ient
np Number of Phases
polar Polar contribution to the second virial coefficient
ref Reference value

* Reduced by ( ij / k ) or ( ij /k) 3
ij

' Reduced by ( ij / k ) with non polar acentric factor

Greek Symbols
ij Kroenecker delta

∆ Hij Potential energy of bonding & metastable region

Characteristic energy
Fugacity coefficient
Activity coefficient

Auxiliary quantity defined by

Dipole moment

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 109

 Association parameter

Polarity correction factor

Molecular size, Angstroms

r r
Phase variables vector: P, T , X
Non-polar acentric factor

Bibliography
Abrams, D.S. and Prausnitz, J.M.; AIChE Journal, 21, 116, 1975
Agreda, V.H. and Zoeller, J.R.; "Acetic acid and its derivatives"; Marcel Dekker,
Inc. (1993)
Agarwal, R.K.; Vieler, A.; Li, Y-K.; Santollani, O.J. and Satyro, M.A.; Accepted for
publication on CEP (2000)
American Petroleum Institute; "Technical Data Book – Petroleum Refining"; Fifth
Edition, May 1992
American Petroleum Institute; "A New Correlation of NH3, CO2 and H2S Volatility
Data from Aqueous Sour Water Systems", API Publication 955, March 1978
Bokis, C.P.; Orbey, H. and Chen, C.C.; "Properly Model Polymer Processes"; CEP
April, 1999
Carlson, E.C.; "Don't Gamble with Physical Properties for Simulations"; CEP,
October (1996)
Carroll, J.J; "What's Henry's Law"; CEP, September (1991)
Carroll, J.J.; "Use Henry's Law for Multicomponent Mixtures"; CEP, August (1992)
Carroll, J.J.; "Henry's Law – A Historical View"; Journal of Chemical Education; 70,
n. 2; February (1993)
Carroll, J.J.; "Henry's Law Revisited"; CEP; January (1999)
Chao, K.C. and Seader, J.D.; “A General Correlation of Vapor-Liquid Equilibria in
Hydrocarbon Mixtures”; AIChE Journal December 1961
http://www.edl-inc.com/Plastic%20expansion%20rates.htm
Fisher, K. and Gmehling, J.; “Further development, status and results of the PSRK
method for the prediction of vapor-liquid equilibria and gas solubilities”; Fluid Phase
Equilibria, 121(1996) 185-206
Fredenslund, Aa., Gmehling, J. and Rasmussen, P.; "Vapor-Liquid Equilibria Using
UNIFAC – A Group-Contribution Method"; Elsevier Scientific Publishing
Company; Amsterdam, 1977
Gmehling, J. and Onken, U.; "Vapor-Liquid Equilibrium Data Collection",
DECHEMA, 1977 onwards.
Gmehling, J.; Li, J. and Fisher, K.; “Further developments of the PSRK model for
the prediction of gas solubilities and vapor-liquid equilibria at low and high
pressures II”; Fluid Phase Equilibria 141(1997) 113-127
Grayson, H.G. and Streed, C.W.; "Vapor-Liquid equilibrium for high temperature,
high pressure hydrogen-hydrocarbon mixtures"; Sixth World Petroleum Congress
Proceedings, Sect III, 233-245, (1963)

110 i Thermodynamic Models Virtual Materials Gr oup Thermodynamic Modelsls

 Guilbot, P; Theveneau, P; Baba-Ahmed, A; Horstmann, S.; Fisher, K. and Rinchon,
D.; “Vapor-liquid equilibrium data and critical points for the system H2S-COS.
Extension of the PSRK group contribution equation of state”; Fluid Phase Equilibria,
170(2000) 193-202
Hansen, H.K.; Rasmussen, P.; Fredenslund, Aa.; Schiller, M. and Gmehling, J.;
"Vapor-Liquid Equilibria by UNIFAC Group Contribution. 5. Revision and
Extension"; Ind. Eng. Chem. Res., 30, 2352-2355, 1991
Harvey, A.H.; Peskin, A.P. and Klein, S.A.; "NIST/ASME Steam Properties";
December 1997, U.S. Department of Commerce, Gaithersburg, Maryland, USA.
Hayden, J.G. and O'Connell, J.P.; "A Generalized Method for Predicting Second
Virial Coefficients"; Ind. Eng. Chem. Process Des. Dev., Vol 14., No. 3, 1975
Henley, E.J. and Seader, J.D.; “Equilibrium Stage Separation Operations in
Chemical Engineering”; John Wiley and Sons, 1981
Holderbaum, T, and Gmehling, J.; “PSRK: A Group Contribution Equation of State
Based on UNIFAC”; Fluid Phase Equilibria, 70(1991) 251-265
Huron, M.J. and Vidal, J.; "New Mixing Rules in simple equations of state for
representing vapor-liquid equilibria of strongly non-ideal mixtures"; Fluid Phase
Equilibria 3, 1979
Knapp, H.; Doring, R.; Oellrich, L.; Plocker, U. and Prausnitz, J.M.; "Vapor-Liquid
Equilibria for Mixtures of Low Boiling Substances"; DECHEMA Chemistry Data
Series, Vol VI., 1982
Li, J; Fisher, K. and Gmehling, J.; “Prediction of vapor-liquid equilibria for
asymmetric systems at low and high pressures with the PSRK model”; Fluid Phase
Equilibria, 143(1997) 71-82
Lide, D.R.; CRC Handbook of Chemistry and Physics 71st Edition (1990)
Mathias, P.M.; "A Versatile Equation Of State"; Ind. Eng. Chem. Process Des. Dev.,
22, 1983
Mathias, P.M. and Copeman, T.W.; "Extension of the Peng-Robinson Equation of
State to Complex Mixtures: Evaluation of the Various Forms of the Local
Composition Concept"; Fluid Phase Equilibria, 13(1983)91
Mathias, P.M. and Klotz, H.C.; "Take a Closer Look at Thermodynamic Property
Models"; CEP, June (1994).
Mathias, P.M.; Naheiri, T.; Oh, E.M. “A Density Correction for the Peng-Robinson
Equation of State.”; Fluid Phase Equil. 1989, 47, 77.
Moore, W.J.; "Physical Chemistry"; Longman Scientific & Technical, 1972
Nishiumi, H.; Arai, T. and Takeuchi, K.; "Generalization of the binary interaction
parameter of the Peng-Robinson equation of state by component family"; Fluid
Phase Equilibria, 42, 1988
Harvey, A.H.; Peskin, A.P. and Klein, S.A.; "NIST Database 10: NIST/ASME Steam
Properties"; U.S. Department of Commerce, December 1997.
NIST Web Book
Null, H.R.; "Phase Equilibrium in Process Design", Robert E. Krieger Publishing
Company, New York, 1980
Orbey, H.; Bokis, C.P. and Chen, C.C.; "Polymer-Solvent Vapor-Liquid
Equilibrium: Equations of State versus Activity Coefficient Models"; Ind. End.
Chem. Res., 37, 1567-1573 (1998)

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 Peneloux, A.; Rauzy, E.; Freze, R. “A Consistent Correction for Redlich-Kwong-
Soave Volumes.”; Fluid Phase Equil. 1982, 8, 7.
Peng, D.-Y. and Robinson, D.B.; "A new two-constant equation of state", Ind. Eng.
Chem. Fundamen., Vol. 15, 1976
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Chemistry Series, 1995
Prausnitz, J.; Anderson, T.; Greens, E.; Eckert, C.; Hsieh, R. and O'Connell, J.;
"Computer Calculations for Multicomponent Vapor-Liquid and Liquid-Liquid
Equilibria"; Prentice-Hall, Inc. (1980)
Prausnitz, J.M.; Lichtenthaler, R.N. and de Azevedo, E.G.; "Molecular
Thermodynamics of Fluid Phase Equilibria", 3rd Edition; Prentice-Hall, 1999
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equation of state. Fugacities of gaseous solutions." Chem. Review, Vol. 44, 1949
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Renon, H. and Prausnitz, J.M.; "Local Compositions in Thermodynamic Excess
Functions for Liquid Mixtures"; AIChE Journal, Vol. 14, No 1, 1968
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Heptanes and Heavier Fractions for the GPA Peng-Robinson Programs"; March
1978
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Soave, G.; "Equilibrium Constants from a modified Redlich-Kwong equation of
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Equilibria"; AIChE Journal, Vol. 46, No. 1 2000
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1985
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Wohl, K.; Trans. Am. Inst. Chem. Eng., 42, p. 215, 1946
Won, K.W.; Baltatu, M.E. and Walker, C.K.; "Vapor-Liquid Equilibria of Sulfur-
Containing Solutes in Hydrocarbons"; Proceedings of the sixty-third GPA Annual
Convention, 1981
Yaws, C.L.; "Chemical Properties Handbook"; McGraw-Hill Handbooks (1999)

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Appendix A – Virtual Materials Pure Component DatabaseYaws Database
The following components are available in the Yaws.mdb database as of 5/22/2000 13:05. Virtual Materials databases are
subject to continuos enhancements. If you require the most uptodate database please contact Virtual Materials.
Formula Name CASN MW UNIFAC
C2Cl4F2 1,1,1,2-TETRACHLORODIFLUOROETHANE 76-11-9 203.830 Undefined
C2H2Cl4 1,1,1,2-TETRACHLOROETHANE 630-20-6 167.849 1 45 1 52
C2H2F4 1,1,1,2-TETRAFLUOROETHANE 811-97-2 102.031 Not Available
C2H3Cl3 1,1,1-TRICHLOROETHANE 71-55-6 133.404 1 1 1 52
C2H2Cl3F 1,1,1-TRICHLOROFLUOROETHANE 27154-33-2 151.394 Not Available
C2H3F3 1,1,1-TRIFLUOROETHANE 420-46-2 84.041 1 1 1 74
C2H2Br4 1,1,2,2-TETRABROMOETHANE 79-27-6 345.654 2 3 4 65
C2Cl4F2 1,1,2,2-TETRACHLORODIFLUOROETHANE 76-12-0 203.830 2 93
C2H2Cl4 1,1,2,2-TETRACHLOROETHANE 79-34-5 167.849 2 49
C2H2F4 1,1,2,2-TETRAFLUOROETHANE 359-35-3 102.031 Undefined
C2H3Cl3 1,1,2-TRICHLOROETHANE 79-00-5 133.404 1 45 1 49
C2Cl3F3 1,1,2-TRICHLOROTRIFLUOROETHANE 76-13-1 187.375 1 87 1 90
C2H4Br2 1,1-DIBROMOETHANE 557-91-5 187.862 1 1 1 3 2 65
C2H3Cl2F 1,1-DICHLORO-1-FLUOROETHANE 1717-00-6 116.950 Undefined
C2H4Cl2 1,1-DICHLOROETHANE 75-34-3 98.959 1 1 1 49
C2H2Cl2 1,1-DICHLOROETHYLENE 75-35-4 96.943 1 7 2 70
C3H6Cl2 1,1-DICHLOROPROPANE 78-99-9 112.986 1 1 1 3 1 49 1 65
C2H4F2 1,1-DIFLUOROETHANE 75-37-6 66.051 Not Available
C2H2F2 1,1-DIFLUOROETHYLENE 75-38-7 64.035 Not Available
C8H16 1,1-DIMETHYLCYCLOHEXANE 590-66-9 112.215 2 1 5 2 1 4
C7H14 1,1-DIMETYLCYCLOPENTANE 1638-26-2 98.188 2 1 4 2 1 4
C14H14 1,1-DIPHENYLETHANE 612-00-0 182.265 1 1 10 10 1 11 1 14
C14H22 1,2,3,4-TETRAETHYLBENZENE 642-32-0 190.328 4 1 2 10 4 13
C10H12 1,2,3,4-TETRAHYDRONAPHTHALENE 119-64-2 132.205 4 2 4 10 2 11
C10H14 1,2,3,4-TETRAMETHYLBENZENE 488-23-3 134.221 2 10 4 12
C14H22 1,2,3,5-TETRAETHYLBENZENE 38842056 190.328 4 1 2 10 4 13
C10H14 1,2,3,5-TETRAMETHYLBENZENE 527-53-7 134.221 2 10 4 12

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C6H6O3 1,2,3-BENZENETRIOL 87-66-1 126.112 3 10 3 18
C3H5Cl3 1,2,3-TRICHLOROPROPANE 96-18-4 147.431 2 45 1 46
C12H18 1,2,3-TRIETHYLBENZENE 500070940 162.274 3 1 3 10 3 13
C9H12 1,2,3-TRIMETHYLBENZENE 526-73-8 120.194 3 10 3 12
C12H14 1,2,3-TRIMETHYLINDENE 4773-83-5 158.243 3 1 1 3 1 9 4 10 2 11
C14H22 1,2,4,5-TETRAETHYLBENZENE 635-81-4 190.328 4 1 2 10 4 13
C10H14 1,2,4,5-TETRAMETHYLBENZENE 95-93-2 134.221 2 10 4 12
C6H3Cl3 1,2,4-TRICHLOROBENZENE 120-82-1 181.448 3 10 3 54
C12H18 1,2,4-TRIETHYLBENZENE 877-44-1 162.274 3 1 3 10 3 13
C9H12 1,2,4-TRIMETHYLBENZENE 95-63-6 120.194 3 10 3 12
C6H6O2 1,2-BENZENEDIOL 120-80-9 110.112 4 10 2 18
C4H6 1,2-BUTADIENE 590-19-2 54.092 Not Available
C4H8Br2 1,2-DIBROMOBUTANE 533-98-2 215.915 1 1 2 2 1 3 2 65
C2H4Br2 1,2-DIBROMOETHANE 106-93-4 187.862 2 2 2 65
C3H6Br2 1,2-DIBROMOPROPANE 78-75-1 201.888 1 1 1 2 1 3 2 65
C2Br2F4 1,2-DIBROMOTETRAFLUOROETHANE 124-73-2 259.824 1 65 2 74
C6H3Cl2NO2 1,2-DICHLORO-4-NITROBENZENE 99-54-7 192.001 3 10 2 54 1 58
C2H4Cl2 1,2-DICHLOROETHANE 107-06-2 98.959 2 45
C3H6Cl2 1,2-DICHLOROPROPANE 78-87-5 112.986 1 1 1 45 1 46
C2Cl2F4 1,2-DICHLOROTETRAFLUOROETHANE 76-14-2 170.921 2 90
C6H14O2 1,2-DIETHOXYETHANE 629-14-1 118.176 Undefined
C2H4F2 1,2-DIFLUOROETHANE 624-72-6 66.051 Not Available
C4H8I2 1,2-DIIODOBUTANE 628-21-7 309.916 1 1 2 2 1 3 2 64
C2H4I2 1,2-DIIODOETHANE 624-73-7 281.863 2 2 2 64
C3H6I2 1,2-DIIODOPROPANE 598-29-8 295.889 1 1 1 2 1 3 2 64
C4H10O2 1,2-DIMETHOXYETHANE 110-71-4 90.122 2 2 2 25
C12H12 1,2-DIMETHYLNAPHTHALENE 573-98-8 156.227 6 10 2 11 2 12
C14H14 1,2-DIPHENYLETHANE 103-29-7 182.265 10 10 2 13
C4H8O 1,2-EPOXYBUTANE 106-88-7 72.107 Not Available
C5H8 1,2-PENTADIENE 591-95-7 68.118 Not Available
C3H10N2 1,2-PROPANEDIAMINE 78-90-0 74.126 1 1 1 30 1 31
C3H8O2 1,2-PROPYLENE GLYCOL 57-55-6 76.095 1 1 1 2 1 3 2 15
C3H6O 1,2-PROPYLENE OXIDE 75-56-9 58.080 1 1 1 3 1 26
C8H8 1,3,5,7-CYCLOOCTATETRAENE 629-20-9 104.151 4 2
C7H8 1,3,5-CYCLOHEPTATRIENE 544-55-2 92.140 1 2 3 6

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C12H18 1,3,5-TRIETHYLBENZENE 102-25-0 162.274 3 1 3 10 3 13
C6H3N3O6 1,3,5-TRINITROBENZENE 99-35-4 213.106 3 10 3 58
C6H6O2 1,3-BENZENEDIOL 108-46-3 110.112 4 10 2 18
C4H6 1,3-BUTADIENE 106-99-0 54.092 2 5
C4H10O2 1,3-BUTANEDIOL 107-88-0 90.122 1 1 3 2 2 15
C6H8 1,3-CYCLOHEXADIENE 592-57-4 80.130 2 2 2 6
C3H6Cl2O 1,3-DICHLORO-2-PROPANOL 96-23-1 128.985 Undefined
C3H6Cl2 1,3-DICHLOROPROPANE 142-28-9 112.987 1 2 2 45
C4H6Cl2 1,3-DICHLORO-trans-2-BUTENE 7415-31-8 124.997 Not Available
C12H12 1,3-DIMETHYLNAPHTHALENE 575-41-7 156.227 6 10 2 11 2 12
C12H11N3 1,3-DIPHENYLTRIAZENE 136-35-6 197.240 Not Available
C3H8O2 1,3-PROPYLENE GLYCOL 504-63-2 76.095 3 2 2 15
C3H6O 1,3-PROPYLENE OXIDE 503-30-0 58.080 2 2 1 26
C4H10O2 1,4-BUTANEDIOL 110-63-4 90.122 4 2 2 15
C6H8 1,4-CYCLOHEXADIENE 628-41-1 80.129 Undefined
C8H12O4 1,4-CYCLOHEXANEDICARBOXYLIC ACID 619-82-9 172.181 Not Available
C4H8Cl2 1,4-DICHLOROBUTANE 110-56-5 127.013 2 2 2 45
C4H6Cl2 1,4-DICHLORO-cis-2-BUTENE 1476-11-5 124.997 1 6 2 45
C4H6Cl2 1,4-DICHLORO-trans-2-BUTENE 110-57-6 124.997 1 6 2 45
C6H6N2 1,4-DICYANO-2-BUTENE 1119-85-3 106.127 1 7 2 42
C12H12 1,4-DIMETHYLNAPHTHALENE 571-58-4 156.227 6 10 2 11 2 12
C4H8O2 1,4-DIOXANE 123-91-1 88.106 2 2 1 26
C5H8 1,4-PENTADIENE 591-93-5 68.118 1 2 2 5
C8H12 1,5-CYCLOOCTADIENE 111-78-4 108.183 4 2 2 6
C5H10Cl2 1,5-DICHLOROPENTANE 628-76-2 141.040 3 2 2 45
C12H12 1,5-DIMETHYLNAPHTHALENE 571-61-9 156.227 6 10 2 11 2 12
C6H10 1,5-HEXADIENE 592-42-7 82.145 2 2 2 5
C5H12O2 1,5-PENTANEDIOL 111-29-5 104.149 Not Available
C12H12 1,6-DIMETHYLNAPHTHALENE 575-43-9 156.227 6 10 2 11 2 12
C6H14O2 1,6-HEXANEDIOL 629-11-8 118.176 Not Available
C12H12 1,7-DIMETHYLNAPHTHALENE 575-37-1 156.227 6 10 2 11 2 12
C3H9NO 1-AMINO-2-PROPANOL 78-96-6 75.111 1 1 1 3 1 15 1 30
C7H17N 1-AMINOHEPTANE 111-68-2 115.219 1 1 5 2 1 30
C4H9Br 1-BROMOBUTANE 109-65-9 137.019 1 1 3 2 1 65
C7H15Br 1-BROMOHEPTANE 629-04-9 179.100 1 1 6 2 1 65

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C10H7Br 1-BROMONAPHTHALENE 90-11-9 207.070 Not Available
C5H11Br 1-BROMOPENTANE 110-53-2 151.046 1 1 4 2 1 65
C3H7Br 1-BROMOPROPANE 106-94-5 122.993 1 1 2 2 1 65
C4H8 1-BUTENE 106-98-9 56.107 1 1 1 2 1 5
C2H3ClF2 1-CHLORO-1,1-DIFLUOROETHANE 75-68-3 100.495 1 1 1 90
C6H3ClN2O4 1-CHLORO-2,4-DINITROBENZENE 97-00-7 202.554 3 10 1 54 2 58
C5H11Cl 1-CHLORO-3-METHYLBUTANE 107-84-6 106.595 2 1 1 2 1 3 1 45
C10H7Cl 1-CHLORONAPHTHALENE 90-13-1 162.618 7 10 2 11 1 54
C5H11Cl 1-CHLOROPENTANE 543-59-9 106.595 1 1 3 2 1 45
C18H36 1-CYCLOHEXYLDODECANE 1795-17-1 252.482 1 1 16 2 1 3
C13H26 1-CYCLOHEXYLHEPTANE 5617-41-4 182.348 1 1 11 2 1 3
C22H44 1-CYCLOHEXYLHEXADECANE 6892-38-0 308.590 1 1 20 2 1 3
C12H24 1-CYCLOHEXYLHEXANE 4292-75-5 168.322 1 1 10 2 1 3
C15H30 1-CYCLOHEXYLNONANE 359071 210.402 1 1 13 2 1 3
C14H28 1-CYCLOHEXYLOCTANE 1795-15-9 196.375 1 1 12 2 1 3
C21H42 1-CYCLOHEXYLPENTADECANE 6812-39-1 294.563 1 1 19 2 1 3
C20H40 1-CYCLOHEXYLTETRADECANE 1795-18-2 280.536 1 1 8 2 1 3
C19H38 1-CYCLOHEXYLTRIDECANE 6006-33-3 266.509 1 1 17 2 1 3
C17H34 1-CYCLOHEXYLUNDECANE 54105667 238.456 1 1 15 2 1 3
C15H30 1-CYCLOPENTYLDECANE 295-48-7 210.402 1 1 13 2 1 3
C17H34 1-CYCLOPENTYLDODECANE 5634-30-0 238.456 1 1 15 2 1 3
C12H24 1-CYCLOPENTYLHEPTANE 5617425 168.322 1 1 10 2 1 3
C21H42 1-CYCLOPENTYLHEXADECANE 606-95-7 294.563 1 1 19 2 1 3
C11H22 1-CYCLOPENTYLHEXANE 4457005 154.295 1 1 9 2 1 3
C14H28 1-CYCLOPENTYLNONANE 2882-98-6 196.375 1 1 12 2 1 3
C13H26 1-CYCLOPENTYLOCTANE 1795-20-6 182.348 1 1 11 2 1 3
C20H40 1-CYCLOPENTYLPENTADECANE 1011364 280.536 1 1 18 2 1 3
C10H20 1-CYCLOPENTYLPENTANE 3741-00-2 140.268 1 1 8 2 1 3
C19H38 1-CYCLOPENTYLTETRADECANE 1795-22-8 266.509 1 1 17 2 1 3
C16H32 1-CYCLOPENTYLUNDECANE 6758-23-5 224.429 1 1 14 2 1 3
C18H36 1-CYCOPENTYLTRIDECANE 6006-34-4 252.482 1 1 16 2 1 3
C10H20O 1-DECANAL 112-31-2 156.268 1 1 8 2 1 21
C10H22O 1-DECANOL 112-30-1 158.284 1 1 9 2 1 15
C10H20 1-DECENE 872-05-9 140.269 1 1 7 2 1 5
C10H18 1-DECYNE 7064-93-2 138.252 1 1 7 2 1 66

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C12H24O 1-DODECANAL 112-54-9 184.322 1 1 10 2 1 21
C12H26O 1-DODECANOL 112-53-8 186.338 1 1 11 2 1 15
C12H24 1-DODECENE 112-41-4 168.323 1 1 9 2 1 5
C12H22 1-DODECYNE 765-03-7 166.306 1 1 9 2 1 66
C20H42S 1-EICOSANETHIOL 13373972 314.612 1 1 18 2 1 61
C20H42O 1-EICOSANOL 629-96-9 298.553 1 1 19 2 1 15
C20H40 1-EICOSENE 567040 280.538 1 1 17 2 1 5
C20H38 1-EICOSYNE 765-27-5 278.520 1 1 17 2 1 66
C12H12 1-ETHYLNAPHTHALENE 1127-76-0 156.227 1 1 7 10 2 11 1 13
C3H7F 1-FLUOROPROPANE 460-13-9 62.087 Not Available
C17H36S 1-HEPTADECANETHIOL 53193229 272.531 1 1 15 2 1 61
C17H36O 1-HEPTADECANOL 1454-85-9 256.472 1 1 16 2 2 15
C17H34 1-HEPTADECENE 6765-39-5 238.457 1 1 14 2 1 5
C17H32 1-HEPTADECYNE 6765-39-5 236.440 1 1 14 2 1 66
C7H14O 1-HEPTANAL 111-71-7 114.188 2 1 4 2 1 21
C7H16O 1-HEPTANOL 111-70-6 116.203 1 1 6 2 1 15
C7H14 1-HEPTENE 592-76-7 98.188 1 1 4 2 1 5
C7H12 1-HEPTYNE 628-71-7 96.172 1 1 4 2 1 66
C16H34S 1-HEXADECANETHIOL 2917-26-2 258.505 1 1 14 2 1 61
C16H34O 1-HEXADECANOL 36653-82-4 242.445 1 1 15 2 1 15
C16H32 1-HEXADECENE 629-73-2 224.430 1 1 13 2 1 5
C16H30 1-HEXADECYNE 629-74-3 222.413 1 1 13 2 1 66
C6H12O 1-HEXANAL 66-25-1 100.161 1 1 4 2 1 21
C6H14O 1-HEXANOL 111-27-3 102.177 1 1 5 2 1 15
C6H12 1-HEXENE 592-41-6 84.161 1 1 3 2 1 5
C6H10 1-HEXYNE 693-02-7 82.145 1 1 3 2 1 66
C8H16 1-METHYL-1-ETHYLCYCLOPENTANE 16747-50-5 112.215 2 1 4 2 2 3
C7H14O 1-METHYLCYCLOHEXANOL 590-67-0 114.188 Not Available
C6H10 1-METHYLCYCLOPENTENE 693-89-0 82.145 1 1 3 2 1 8
C10H10 1-METHYLINDENE 767-59-9 130.189 1 1 1 3 1 6 4 10 2 11
C11H10 1-METHYLNAPHTHALENE 90-12-0 142.200 7 10 2 11 1 12
C14H16 1-n-BUTYLNAPHTHALENE 1634-09-9 184.281 1 1 2 2 7 10 2 11 1 13
C20H28 1-n-DECYLNAPHTHALENE 26438-27-7 268.442 1 1 8 2 7 10 2 11 1 13
C16H20 1-n-HEXYLNAPHTHALENE 2876-53-1 212.335 1 1 4 2 7 10 2 11 1 13
C4H9NO2 1-NITROBUTANE 627-05-4 103.121 1 1 2 2 1 56

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C3H7NO2 1-NITROPROPANE 103-03-2 89.094 1 1 1 2 1 56
C3H7NO2 1-NITROPROPANE 108-03-2 89.094 Undefined
C19H26 1-n-NONYLNAPHTHALENE 26438-26-6 254.415 1 1 7 2 7 10 2 11 1 13
C19H40S 1-NONADECANETHIOL 53193230 300.585 1 1 17 2 1 61
C19H40O 1-NONADECANOL 1454-84-8 284.524 1 1 18 2 1 15
C19H38 1-NONADECENE 18435-45-5 266.511 1 1 16 2 1 5
C19H36 1-NONADECYNE 26186-01-6 264.493 1 1 16 2 1 66
C9H18O 1-NONANAL 124-19-6 142.241 1 1 7 2 1 21
C9H20O 1-NONANOL 143-08-8 144.257 1 1 8 2 1 15
C9H18 1-NONENE 124-11-8 126.242 1 1 6 2 1 5
C9H16 1-NONYNE 567104 124.225 1 1 6 2 1 66
C18H38S 1-OCTADECANETHIOL 2885-00-9 286.558 1 1 16 2 1 61
C18H38O 1-OCTADECANOL 112-92-5 270.499 1 1 17 2 1 15
C18H36 1-OCTADECENE 112-88-9 252.484 1 1 15 2 1 5
C18H34 1-OCTADECYNE 629-89-0 250.467 1 1 15 2 1 66
C8H16O 1-OCTANAL 124-13-0 128.214 1 1 6 2 1 21
C8H18O 1-OCTANOL 111-87-5 130.230 1 1 7 2 1 15
C8H16 1-OCTENE 111-66-0 112.215 1 1 5 2 1 5
C8H14 1-OCTYNE 629-05-0 110.199 Undefined
C15H32S 1-PENTADECANETHIOL 25276704 244.478 1 1 13 2 1 61
C15H32O 1-PENTADECANOL 629-76-5 228.417 1 1 14 2 1 15
C15H30 1-PENTADECENE 13360-61-7 210.403 1 1 12 2 1 5
C15H28 1-PENTADECYNE 765-13-9 208.386 1 1 12 2 1 66
C5H12O 1-PENTANOL 71-41-0 88.150 1 1 4 2 1 15
C5H10 1-PENTENE 109-67-1 70.134 1 1 2 2 1 5
C5H6 1-PENTENE-3-YNE 646-05-9 66.103 1 1 1 5 1 67
C5H6 1-PENTENE-4-YNE 871-28-3 66.103 1 2 1 5 1 66
C15H18 1-PENTYLNAPHTHALENE 86-89-5 198.307 1 1 3 2 7 10 2 11 1 13
C5H8 1-PENTYNE 627-19-0 68.118 1 1 2 2 1 66
C22H38 1-PHENYLHEXADECANE 1459-09-2 302.542 1 1 14 2 5 10 1 13
C16H12 1-PHENYLNAPHTHALENE 605-02-7 204.271 12 10 4 11
C21H36 1-PHENYLPENTADECANE 2131-18-2 288.515 1 1 13 2 5 10 1 13
C20H34 1-PHENYLTETRADECANE 1459105 274.489 1 1 12 2 5 10 1 13
C13H14 1-PROPYLNAPHTHALENE 2765-18-6 170.254 1 1 1 2 7 10 2 11 1 13
C14H30S 1-TETRADECANETHIOL 2079-95-0 230.451 1 1 12 2 1 61

118 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C14H30O 1-TETRADECANOL 112-72-1 214.392 1 1 13 2 1 15
C14H28 1-TETRADECENE 1120-36-1 196.376 1 1 11 2 1 5
C9H18 1-trans-3,5-TRIMETHYLCYCLOHEXANE 1795-26-2 126.242 Undefined
C13H26O 1-TRIDECANAL 10486-19-8 198.349 1 1 11 2 1 21
C13H28S 1-TRIDECANETHIOL 19484265 216.424 1 1 11 2 1 61
C13H28O 1-TRIDECANOL 112-70-9 200.365 1 1 12 2 1 15
C13H26 1-TRIDECENE 2437-56-1 182.349 1 1 10 2 1 5
C13H24 1-TRIDECYNE 26186-02-7 180.333 1 1 10 2 1 66
C11H22O 1-UNDECANAL 112-44-7 170.295 1 1 9 2 1 21
C11H24O 1-UNDECANOL 112-42-5 172.311 1 1 10 2 1 15
C11H22 1-UNDECENE 821-95-4 154.296 1 1 8 2 1 5
C11H20 1-UNDECYNE 2243-98-3 152.279 1 1 8 2 1 66
C6H14O3 2-(2-ETHOXYETHOXY)ETHANOL 111-90-0 134.175 1 1 3 2 1 15 2 26
C5H12O3 2-(2-METHOXYETHOXY)ETHANOL 111-77-3 120.148 3 2 1 15 1 25 1 26
C10H22 2,2,3,3,4-PENTAMETHYLPENTANE 16747-44-7 142.284 7 1 1 3 2 4
C8H18 2,2,3,3-TETRAMETHYLBUTANE 594-82-1 114.230 6 1 2 4
C10H22 2,2,3,3-TETRAMETHYLHEXANE 13475-81-5 142.284 6 1 2 2 2 4
C9H20 2,2,3,3-TETRAMETHYLPENTANE 7154-79-2 128.258 6 1 1 2 2 4
C10H22 2,2,3,4,4-PENTAMETHYLPENTANE 16747-45-8 142.284 7 1 1 3 2 4
C10H22 2,2,3,4-TETRAMETHYLHEXANE 52897-08-2 142.284 6 1 1 2 2 3 1 4
C9H20 2,2,3,4-TETRAMETHYLPENTANE 1186-53-4 128.258 6 1 2 3 1 4
C10H22 2,2,3,5-TETRAMETHYLHEXANE 52897-09-3 142.284 6 1 1 2 2 3 1 4
C7H16 2,2,3-TRIMETHYLBUTANE 464-06-2 100.204 5 1 1 3 1 4
C10H22 2,2,3-TRIMETHYLHEPTANE 52896-92-1 142.284 5 1 3 2 1 3 1 4
C9H20 2,2,3-TRIMETHYLHEXANE 16747-25-4 128.257 5 1 2 2 1 3 1 4
C8H18 2,2,3-TRIMETHYLPENTANE 564-02-3 114.231 5 1 1 2 1 3 1 4
C10H22 2,2,4,4-TETRAMETHYLHEXANE 51750-65-3 142.284 6 1 2 2 2 4
C9H20 2,2,4,4-TETRAMETHYLPENTANE 1070-87-7 128.258 6 1 1 2 2 4
C10H22 2,2,4,5-TETRAMETHYLHEXANE 16747-42-5 142.284 6 1 1 2 2 3 1 4
C10H22 2,2,4-TRIMETHYLHEPTANE 14720-74-2 142.284 5 1 3 2 1 3 1 4
C9H20 2,2,4-TRIMETHYLHEXANE 16747-26-5 128.257 5 1 2 2 1 3 1 4
C8H18 2,2,4-TRIMETHYLPENTANE 540-84-1 114.231 5 1 1 2 1 3 1 4
C10H22 2,2,5,5-TETRAMETHYLHEXANE 1071-81-4 142.284 6 1 2 2 2 4
C10H22 2,2,5-TRIMETHYLHEPTANE 20291-95-6 142.284 5 1 3 2 1 3 1 4
C9H20 2,2,5-TRIMETHYLHEXANE 3522-94-9 128.258 5 1 2 2 1 3 1 4

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 119

C10H22 2,2,6-TRIMETHYLHEPTANE 1190-83-6 142.284 5 1 3 2 1 3 1 4
C2HCl2F3 2,2-DICHLORO-1,1,1-TRIFLUOROETHANE 306-83-2 152.931 Undefined
C3H6Cl2 2,2-DICHLOROPROPANE 594-20-7 112.986 2 1 1 50
C5H12O 2,2-DIMETHYL-1-PROPANOL 75-84-3 88.150 3 1 1 2 1 4 1 15
C9H20 2,2-DIMETHYL-3-ETHYLPENTANE 16747-32-3 128.258 5 1 2 2 1 3 1 4
C6H14 2,2-DIMETHYLBUTANE 75-83-2 86.177 4 1 1 2 1 4
C9H20 2,2-DIMETHYLHEPTANE 1071-26-7 128.258 4 1 4 2 1 4
C8H18 2,2-DIMETHYLHEXANE 590-73-8 114.231 4 1 3 2 1 4
C10H22 2,2-DIMETHYLOCTANE 15869-87-1 142.285 4 1 5 2 1 4
C7H16 2,2-DIMETHYLPENTANE 590-35-2 100.204 4 1 2 2 1 4
C10H22 2,3,3,4-TETRAMETHYLHEXANE 52897-10-6 142.284 6 1 1 2 2 3 1 4
C9H20 2,3,3,4-TETRAMETHYLPENTANE 16747-38-9 128.257 6 1 22 3 1 4
C10H22 2,3,3,5-TETRAMETHYLHEXANE 52897-11-7 142.284 6 1 1 2 2 3 1 4
C7H14 2,3,3-TRIMETHYL-1-BUTENE 594-56-9 98.188 3 1 1 2 1 4 1 7
C10H22 2,3,3-TRIMETHYLHEPTANE 52896-93-2 142.284 5 1 3 2 1 3 1 4
C9H20 2,3,3-TRIMETHYLHEXANE 16747-28-7 128.257 5 1 2 2 1 3 1 4
C8H18 2,3,3-TRIMETHYLPENTANE 560-21-4 114.231 5 1 1 2 1 3 1 4
C10H22 2,3,4,4-TETRAMETHYLHEXANE 52897-12-8 142.284 6 1 1 2 2 3 1 4
C10H22 2,3,4,5-TETRAMETHYLHEXANE 52897-15-1 142.284 6 1 4 3
C10H22 2,3,4-TRIMETHYLHEPTANE 52896-95-4 142.284 5 1 2 2 3 3
C9H20 2,3,4-TRIMETHYLHEXANE 921-47-1 128.257 5 1 1 2 3 3
C8H18 2,3,4-TRIMETHYLPENTANE 565-75-3 114.231 5 1 3 3
C10H22 2,3,5-TRIMETHYLHEPTANE 20278-85-7 142.284 5 1 2 2 3 3
C9H20 2,3,5-TRIMETHYLHEXANE 1069-53-0 128.257 5 1 1 2 3 3
C10H22 2,3,6-TRIMETHYLHEPTANE 4032-93-3 142.284 5 1 2 2 3 3
C4H10O2 2,3-BUTANEDIOL 6982-25-8 90.122 2 1 2 2 2 15
C5H10Br2 2,3-DIBROMO-2-METHYLBUTANE 594-51-4 229.942 3 1 1 3 1 4 2 65
C4H8Br2 2,3-DIBROMOBUTANE 5408-86-6 215.915 2 1 2 3 2 65
C3H6Cl2O 2,3-DICHLORO-1-PROPANOL 616-23-9 128.985 Undefined
C3H4Cl2 2,3-DICHLOROPROPENE 78-88-6 110.970 1 7 1 45 1 70
C6H10 2,3-DIMETHYL-1,3-BUTADIENE 513-81-5 82.145 2 1 2 7
C6H12 2,3-DIMETHYL-1-BUTENE 563-78-0 84.161 3 1 1 3 1 7
C18H22 2,3-DIMETHYL-2,3-DIPHENYLBUTANE 1889-67-4 238.373 4 1 2 4 10 10 2 11
C6H12 2,3-DIMETHYL-2-BUTENE 563-79-1 84.161 4 1 1 9
C6H14 2,3-DIMETHYLBUTANE 79-29-8 86.177 4 1 2 3

120 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C9H20 2,3-DIMETHYLHEPTANE 3074-71-3 128.257 4 1 3 2 2 3
C8H18 2,3-DIMETHYLHEXANE 584-94-1 114.231 4 1 2 2 2 3
C12H12 2,3-DIMETHYLNAPHTHALENE 581-40-8 156.227 6 10 2 11 2 12
C10H22 2,3-DIMETHYLOCTANE 7146-60-3 142.284 4 1 4 2 2 3
C7H16 2,3-DIMETHYLPENTANE 565-59-3 100.204 4 1 1 2 2 3
C3H6O2 2,3-EPOXY-1-PROPANOL 556-52-5 74.079 Undefined
C5H8 2,3-PENTADIENE 591-96-8 68.118 Not Available
C8H10O 2,3-XYLENOL 526-75-0 122.167 3 10 2 12 1 18
C8H16 2,4,4-TRIMETHYL-1-PENTENE 107-39-1 112.215 4 1 1 2 1 4 1 7
C8H16 2,4,4-TRIMETHYL-2-PENTENE 107-40-4 112.215 5 1 1 4 1 8
C10H22 2,4,4-TRIMETHYLHEPTANE 4032-92-2 142.284 5 1 3 2 1 3 1 4
C9H20 2,4,4-TRIMETHYLHEXANE 16747-30-1 128.257 5 1 2 2 1 3 1 4
C10H22 2,4,5-TRIMETHYLHEPTANE 20278-84-6 142.284 5 1 2 2 3 3
C10H22 2,4,6-TRIMETHYLHEPTANE 2613-61-8 142.284 5 1 2 2 3 3
C8H11N 2,4,6-TRIMETHYLPYRIDINE 108-75-8 121.182 Not Available
C7H5N3O6 2,4,6-TRINITROTOLUENE 118-96-7 227.133 2 10 1 12 3 58
C7H3Cl2F3 2,4-DICHLOROBENZOTRIFLUORIDE 320-60-5 215.001 3 10 1 11 2 54 1 74
C7H6Cl2 2,4-DICHLOROTOLUENE 95-73-8 161.030 3 10 1 12 2 54
C9H20 2,4-DIMETHYL-3-ETHYLPENTANE 1068-87-7 128.258 5 1 1 2 3 3
C10H22 2,4-DIMETHYL-3-ISOPROPYLPENTANE 13475791 142.284 6 1 4 3
C9H20 2,4-DIMETHYLHEPTANE 2213-23-2 128.257 4 1 3 2 2 3
C8H18 2,4-DIMETHYLHEXANE 589-43-5 114.231 4 1 2 2 2 3
C10H22 2,4-DIMETHYLOCTANE 4032-94-4 142.284 4 1 4 2 2 3
C7H16 2,4-DIMETHYLPENTANE 108-08-7 100.204 4 1 1 2 2 3
C7H6N2O4 2,4-DINITROTOLUENE 121-14-2 182.136 3 10 1 12 2 58
C9H6N2O2 2,4-TOLUENE DIISOCYANATE 584-84-9 174.159 Not Available
C8H10O 2,4-XYLENOL 105-67-9 122.167 3 10 2 12 1 18
C10H22 2,5,5-TRIMETHYLHEPTANE 1189-99-7 142.284 5 1 3 2 1 3 1 4
C4H6O 2,5-DIHYDROFURAN 1708-29-8 70.091 1 2 1 6 1 28
C9H20 2,5-DIMETHYLHEPTANE 2216-30-0 128.257 4 1 3 2 2 3
C8H18 2,5-DIMETHYLHEXANE 592-13-2 114.231 4 1 2 2 2 3
C10H22 2,5-DIMETHYLOCTANE 15869-89-3 142.284 4 1 4 2 2 3
C7H6N2O4 2,5-DINITROTOLUENE 619-15-8 182.136 3 10 1 12 2 58
C8H10O 2,5-XYLENOL 95-87-4 122.167 3 10 2 12 1 18
C10H15N 2,6-DIETHYLANILINE 579-66-8 149.236 2 1 3 10 2 13 1 37

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 121

C9H20O 2,6-DIMETHYL-4-HEPTANOL 108-82-7 144.257 4 1 2 2 3 3 1 15
C9H20 2,6-DIMETHYLHEPTANE 1072-05-5 128.258 4 1 3 2 2 3
C12H12 2,6-DIMETHYLNAPHTHALENE 581-42-0 156.227 6 10 2 11 2 12
C10H22 2,6-DIMETHYLOCTANE 2051-30-1 142.284 4 1 4 2 2 3
C7H9N 2,6-DIMETHYLPYRIDINE 108-48-5 107.155 1 1 1 40
C7H6N2O4 2,6-DINITROTOLUENE 606-20-2 182.136 3 10 1 12 2 58
C15H24O 2,6-DI-tert-BUTYL-p-CRESOL 128-37-0 220.355 6 1 2 4 2 10 2 11 1 12 1 18
C9H6N2O2 2,6-TOLUENE DIISOCYANATE 91-08-7 174.159 Not Available
C8H10O 2,6-XYLENOL 576-26-1 122.167 3 10 2 12 1 18
C12H12 2,7-DIMETHYLNAPHTHALENE 582-16-1 156.227 6 10 2 11 2 12
C10H22 2,7-DIMETHYLOCTANE 1072-16-8 142.284 4 1 4 2 2 3
C7H3ClF3NO 24-CHLORO-3-NITROBENZOTRIFLUORIDE 121-71-5 225.554 3 10 1 11 1 54 1 58 1 74
C4H11NO2 2-AMINOETHOXYETHANOL 929-06-6 105.137 2 2 1 15 1 26 1 30
C4H9Br 2-BROMOBUTANE 78-76-2 137.019 2 1 1 2 1 3 1 65
C3H7Br 2-BROMOPROPANE 75-26-3 122.993 2 1 1 3 1 65
C6H14O2 2-BUTOXYETHANOL 111-76-2 118.176 1 1 4 2 1 15 1 26
C14H16 2-BUTYLNAPHTHALENE 1134629 184.280 1 1 2 2 7 10 2 11 1 13
C4H6O2 2-BUTYNE-1,4-DIOL 110-65-6 86.090 2 2 2 15 1 67
C2HClF4 2-CHLORO-1,1,1,2-TETRAFLUOROETHANE 2837-89-0 136.476 Undefined
C2HClF2 2-CHLORO-1,1-DIFLUOROETHYLENE 359-10-4 98.479 1 46 1 75
C5H11Cl 2-CHLORO-2-METHYLBUTANE 594-36-5 106.595 3 1 1 2 1 47
C2H5ClO 2-CHLOROETHANOL 107-07-3 80.514 1 1 1 15 1 46
C3H5Cl 2-CHLOROPROPENE 557-98-2 76.525 1 1 1 7 1 70
C4H10O2 2-ETHOXYETHANOL 110-80-5 90.122 1 1 2 2 1 15 1 26
C6H12O3 2-ETHOXYETHYL ACETATE 111-15-9 132.159 1 1 2 2 1 22 1 26
C6H12O2 2-ETHYL BUTYRIC ACID 88-09-5 116.160 2 1 2 2 1 3 1 43
C6H14O 2-ETHYL-1-BUTANOL 97-95-0 102.177 2 1 3 2 1 3 1 15
C6H12 2-ETHYL-1-BUTENE 760-21-4 84.161 2 1 2 2 1 7
C8H18O 2-ETHYL-1-HEXANOL 104-76-7 130.230 2 1 5 2 1 3 1 15
C8H16 2-ETHYL-1-HEXENE 1632-16-2 112.215 2 1 4 2 1 7
C7H14 2-ETHYL-1-PENTENE 3404-71-5 98.188 2 1 3 2 1 7
C13H14 2ETHYL-3-METHYLNAPHTHALENE 31032947 170.254 1 1 6 10 2 11 1 12 1 13
C13H14 2ETHYL-6-METHYLNAPHTHALENE 7372-86-3 170.254 1 1 6 10 2 11 1 12 1 13
C13H14 2ETHYL-7-METHYLNAPHTHALENE 17059551 170.254 1 1 6 10 2 11 1 12 1 13
C8H16O 2-ETHYLHEXANAL 123-05-7 128.214 2 1 4 2 1 3 1 21

122 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C10H20O2 2-ETHYLHEXYL ACETATE 103-09-3 172.268 2 1 5 2 1 3 1 22
C11H20O2 2-ETHYLHEXYL ACRYLATE 103-11-7 184.279 2 1 5 2 1 3 1 5 1 41
C1OH14 2-ETHYL-m-XYLENE 354381 134.221 1 1 3 10 2 12 1 13
C12H12 2-ETHYLNAPHTHALENE 939-27-5 156.227 1 1 7 10 2 11 1 13
C10H14 2-ETHYL-p-XYLENE 1758-88-9 134.221 1 1 3 10 2 12 1 13
C3H7F 2-FLUOROPROPANE 420-26-8 62.087 Not Available
C7H16O 2-HEPTANOL 543-49-7 116.203 2 1 4 2 1 3 1 15
C7H14O 2-HEPTANONE 110-43-0 114.188 1 1 4 2 1 19
C6H14O 2-HEXANOL 626-93-7 102.177 2 1 3 2 1 3 1 15
C6H12O 2-HEXANONE 591-78-6 100.161 1 1 3 2 1 19
C6H10 2-HEXYNE 764-35-2 82.145 2 1 2 2 1 67
C5H8O3 2-HYDROXYETHYL ACRYLATE 818-61-1 116.117 1 1 1 3 1 5 1 15 1 41
C4H9I 2-IODO-2-METHYLPROPANE 558-17-8 184.020 3 1 1 4 1 64
C4H7NO 2-METHACRYLAMIDE 79-39-0 85.106 1 1 1 7 1 94
C3H8O2 2-METHOXYETHANOL 109-86-4 76.095 1 1 1 3 1 15 1 25
C5H8 2-METHYL-1,3-BUTADIENE 78-79-5 68.118 1 1 1 5 1 7
C5H12O 2-METHYL-1-BUTANOL 137-32-6 88.150 2 1 2 2 1 3 1 15
C5H10 2-METHYL-1-BUTENE 563-46-2 70.134 2 1 1 2 1 7
C5H6 2-METHYL-1-BUTENE-3-YNE 78-80-8 66.103 1 1 1 7 1 66
C7H16O 2-METHYL-1-HEXANOL 624-22-6 116.203 Undefined
C7H14 2-METHYL-1-HEXENE 1531866 98.188 2 1 3 2 1 7
C6H14O 2-METHYL-1-PENTANOL 105-30-6 102.177 2 1 3 2 1 3 1 15
C6H12 2-METHYL-1-PENTENE 763-29-1 84.161 2 1 2 2 1 7
C5H12S 2-METHYL-2-BUTANETHIOL 1679-09-0 104.210 Not Available
C5H12O 2-METHYL-2-BUTANOL 75-85-4 88.150 3 1 1 2 1 4 1 15
C5H10 2-METHYL-2-BUTENE 513-35-9 70.134 3 1 1 8
C6H12 2-METHYL-2-PENTENE 625-27-4 84.161 3 1 1 2 1 8
C9H8O 2-METHYLBENZOFURAN 4265-25-2 132.162 Not Available
C5H10O2 2-METHYLBUTYRIC ACID 600-07-7 102.133 1 1 3 2 1 43
C8H18 2-METHYLHEPTANE 592-27-8 114.231 3 1 4 2 1 3
C7H16 2-METHYLHEXANE 591-76-4 100.204 3 1 3 2 1 3
C10H10 2-METHYLINDENE 2177-47-1 130.189 1 1 1 2 1 8 4 10 2 11
C11H10 2-METHYLNAPHTHALENE 91-57-6 142.200 7 10 2 11 1 12
C10H22 2-METHYLNONANE 871-83-0 142.285 3 1 6 2 1 3
C9H20 2-METHYLOCTANE 3221-61-2 128.258 3 1 5 2 1 3

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 123

C6H14 2-METHYLPENTANE 107-83-5 86.177 3 1 2 2 1 3
C6H7N 2-METHYLPYRIDINE 109-06-8 93.128 1 1 1 39
C5H6S 2-METHYLTHIOPHENE 554-14-3 98.162 1 1 1 107
C4H9NO2 2-NITROBUTANE 116781-85-2 103.121 2 1 1 2 1 57
C3H7NO2 2-NITROPROPANE 79-46-9 89.094 2 1 1 57
C9H20O 2-NONANOL 70419-06-6 144.257 2 1 6 2 1 3 1 15
C7H10 2-NORBORNENE 498-66-8 94.156 Not Available
C8H18O 2-OCTANOL 123-96-6 130.230 2 1 5 2 1 3 1 15
C8H16O 2-OCTANONE 111-13-7 128.214 1 1 5 2 1 19
C5H12O 2-PENTANOL 6032-29-7 88.150 2 1 2 2 1 3 1 15
C5H10O 2-PENTANONE 107-87-9 86.134 1 1 2 2 1 19
C15H18 2-PENTYLNAPHTHALENE 93-22-1 198.307 1 1 3 2 7 10 2 11 1 13
C5H8 2-PENTYNE 627-21-4 68.118 2 1 1 2 1 67
C9H12O 2-PHENYL-2-PROPANOL 617-94-7 136.194 1 1 1 2 5 10 1 14 1 15
C8H10O 2-PHENYLETHANOL 60-12-8 122.167 1 2 5 10 1 13 1 15
C13H14 2-PROPYLNAPHTHALENE 2027-19-2 170.254 1 1 1 2 7 10 2 11 1 13
C4H7NO 2-PYRROLIDONE 616-45-5 85.106 Not Available
C10H22 3,3,4,4-TETRAMETHYLHEXANE 5171-84-6 142.284 6 1 2 2 2 4
C10H22 3,3,4-TRIMETHYLHEPTANE 2278-87-9 142.284 5 1 3 2 1 3 1 4
C9H20 3,3,4-TRIMETHYLHEXANE 16747-31-2 128.257 5 1 2 2 1 3 1 4
C10H22 3,3,5-TRIMETHYLHEPTANE 7154-80-5 142.284 5 1 3 2 1 3 1 4
C10H22 3,3-DIETHYL-2-METHYLPENTANE 52897-16-2 142.284 5 1 3 2 1 3 1 4
C10H22 3,3-DIETHYLHEXANE 17302-02-2 142.284 4 1 5 2 1 4
C9H20 3,3-DIETHYLPENTANE 1067-20-5 128.258 4 1 4 2 1 4
C6H12 3,3-DIMETHYL-1-BUTENE 558-37-2 84.161 3 1 1 4 1 5
C8H18 3,3-DIMETHYLHEXANE 563-16-6 114.231 4 1 3 2 1 4
C10H22 3,3-DIMETHYLOCTANE 4110-44-5 142.284 4 1 5 2 1 4
C7H16 3,3-DIMETHYLPENTANE 562-49-2 100.204 4 1 2 2 1 4
C10H22 3,4,4-TRIMETHYLHEPTANE 2278-88-0 142.284 5 1 3 2 1 3 1 4
C10H22 3,4,5-TRIMETHYLHEPTANE 2278-89-1 142.284 5 1 2 2 3 3
C4H6Cl2 3,4-DICHLORO-1-BUTENE 760-23-6 124.997 1 5 1 45 1 46
C6H5Cl2N 3,4-DICHLOROANILINE 95-76-1 162.018 3 10 1 37 2 54
C7H3Cl2NO 3,4-DICHLOROPHENYL ISOCYANATE 102-36-3 188.012 Not Available
C10H22 3,4-DIETHYLHEXANE 19398-77-7 142.284 4 1 4 2 2 3
C9H20 3,4-DIMETHYLHEPTANE 922-28-1 128.257 4 1 3 2 2 3

124 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C8H18 3,4-DIMETHYLHEXANE 583-48-2 114.231 4 1 2 2 2 3
C10H22 3,4-DIMETHYLOCTANE 15869-92-8 142.284 4 1 4 2 2 3
C7H6N2O4 3,4-DINITROTOLUENE 610-39-9 182.136 3 10 1 12 2 58
C8H10O 3,4-XYLENOL 95-65-8 122.167 3 10 2 12 1 18
C9H20 3,5-DIMETHYLHEPTANE 926-82-9 128.257 4 1 3 2 2 3
C10H22 3,5-DIMETHYLOCTANE 15869-93-9 142.284 4 1 4 2 2 3
C7H6N2O4 3,5-DINITROTOLUENE 618-85-9 182.136 3 10 1 12 2 58
C8H10O 3,5-XYLENOL 108-68-9 122.167 3 10 2 12 1 18
C10H22 3,6-DIMETHYLOCTANE 15869-94-0 142.284 4 1 4 2 2 3
C3H9NO 3-AMINO-1-PROPANOL 156-87-6 75.111 2 2 1 15 1 30
C3H5Br 3-BROMO-1-PROPENE 106-95-6 120.977 1 2 1 5 1 65
C3H7ClO2 3-CHLORO-1,2-PROPANEDIOL 96-24-2 110.540 Undefined
C3H5Cl 3-CHLOROPROPENE 107-05-1 76.525 1 5 1 45
C6H15Al2Cl 3ETHYL ALUMINUM SESQUICHLORIDE 12075-68-2 247.506 Not Available
C7H14 3-ETHYL-1-PENTENE 780984 98.188 2 1 2 2 1 3 1 5
C10H22 3-ETHYL-2,2,3-TRIMETHYLPENTANE 52897-17-3 142.284 6 1 2 2 2 4
C10H22 3-ETHYL-2,2,4-TRIMETHYLPENTANE 52897184 142.284 6 1 1 2 2 3 1 4
C10H22 3-ETHYL-2,2-DIMETHYLHEXANE 20291-91-2 142.284 5 1 3 2 1 3 1 4
C10H22 3-ETHYL-2,3,4-TRIMETHYLPENTANE 52897-19-5 142.284 6 1 1 2 2 3 1 4
C10H22 3-ETHYL-2,3-DIMETHYLHEXANE 52897-00-4 142.284 5 1 3 2 1 3 1 4
C9H20 3-ETHYL-2,3-DIMETHYLPENTANE 16747-33-4 128.257 5 1 2 2 1 3 1 4
C10H22 3-ETHYL-2,4-DIMETHYLHEXANE 7220-26-0 142.284 5 1 2 2 3 3
C10H22 3-ETHYL-2,5-DIMETHYLHEXANE 52897-04-8 142.284 5 1 2 2 3 3
C10H22 3-ETHYL-2-METHYLHEPTANE 14676290 142.284 4 1 4 2 2 3
C9H20 3-ETHYL-2-METHYLHEXANE 16789-46-1 128.257 4 1 3 2 2 3
C8H18 3-ETHYL-2-METHYLPENTANE 609-26-7 114.230 4 1 2 2 2 3
C10H22 3-ETHYL-3,4-DIMETHYLHEXANE 52897-06-0 142.284 5 1 3 2 1 3 1 4
C10H22 3-ETHYL-3-METHYLHEPTANE 17302-01-1 142.284 4 1 5 2 1 4
C9H20 3-ETHYL-3-METHYLHEXANE 3074-76-8 128.257 4 1 4 2 1 4
C10H22 3-ETHYL-4-METHYLHEPTANE 15896-91-0 142.284 4 1 4 2 2 3
C9H20 3-ETHYL-4-METHYLHEXANE 3074-77-9 128.257 4 1 3 2 2 3
C10H22 3-ETHYL-5-METHYLHEPTANE 52896-90-9 142.284 4 1 4 2 2 3
C9H20 3-ETHYLHEPTANE 15869-80-4 128.258 3 1 5 2 1 3
C8H18 3-ETHYLHEXANE 619-99-8 114.231 3 1 4 2 1 3
C10H22 3-ETHYLOCTANE 5881-17-4 142.284 3 1 6 2 1 3

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 125

C10H14 3-ETHYL-o-XYLENE 933-98-2 134.221 1 1 3 10 2 12 1 13
C7H16 3-ETHYLPENTANE 617-78-7 100.204 3 1 3 2 1 3
C7H14O 3-HEPTANONE 106-35-4 114.188 Undefined
C6H12O 3-HEXANONE 589-38-8 100.161 2 1 2 2 1 2
C6H10 3-HEXYNE 928-49-4 82.145 2 1 2 2 1 67
C3H5I 3-IODO-1-PROPENE 556-56-9 167.977 1 2 1 5 1 64
C10H22 3-ISOPROPYL-2-METHYLHEXANE VMG-3 142.284 5 1 2 2 3 3
C3H6O2S 3-MERCAPTOPROPIONIC ACID 107-96-0 106.145 1 2 1 43 1 61
C4H7NO 3-METHOXYPROPIONITRILE 110-67-8 85.106 1 2 1 25 1 42
C5H10O2S 3-METHYL SULFOLANE 872-93-5 134.199 Not Available
C5H8 3-METHYL-1,2-BUTADIENE 598-25-4 68.118 Not Available
C5H12O 3-METHYL-1-BUTANOL 123-51-3 88.150 2 1 2 2 1 3 1 15
C5H10 3-METHYL-1-BUTENE 563-45-1 70.134 2 1 1 3 1 5
C5H8 3-METHYL-1-BUTYNE 598-23-2 68.118 2 1 1 3 1 66
C7H14 3-METHYL-1-HEXENE 3404-61-3 98.188 2 1 2 2 1 3 1 5
C6H12 3-METHYL-1-PENTENE 760-20-3 84.161 2 1 1 2 1 3 1 5
C5H12O 3-METHYL-2-BUTANOL 598-75-4 88.150 3 1 2 3 1 15
C8H18 3-METHYL-3-ETHYLPENTANE 1067-08-9 114.231 4 1 3 2 1 4
C6H12 3-METHYL-cis-2-PENTENE 922-62-3 84.161 3 1 1 2 1 8
C6H10 3-METHYLCYCLOPENTENE 1120-62-3 82.145 1 1 2 2 1 3 1 6
C8H18 3-METHYLHEPTANE 589-81-1 114.231 3 1 4 2 1 3
C7H16 3-METHYLHEXANE 589-34-4 100.204 3 1 3 2 1 3
C10H22 3-METHYLNONANE 1465084 142.285 3 1 6 2 1 3
C9H20 3-METHYLOCTANE 2216-33-3 128.258 3 1 5 2 1 3
C6H14 3-METHYLPENTANE 96-14-0 86.177 3 1 2 2 1 3
C6H7N 3-METHYLPYRIDINE 108-99-6 93.128 1 1 1 39
C5H6S 3-METHYLTHIOPHENE 616-44-4 98.162 1 1 1 107
C7H4F3NO2 3-NITROBENZOTRIFLUORIDE 98-46-4 191.110 4 10 1 11 1 58 1 74
C5H12O 3-PENTANOL 584-02-1 88.150 2 1 2 2 1 3 1 15
C9H20 4,4-DIMETHYLHEPTANE 1068-19-5 128.257 4 1 4 2 1 4
C10H22 4,4-DIMETHYLOCTANE 15869-95-1 142.284 4 1 5 2 1 4
C10H22 4,5-DIMETHYLOCTANE 15869-96-2 142.284 4 1 4 2 2 3
C10H22 4-ETHYL-2,2-DIMETHYLHEXANE 52896998 142.284 5 1 3 2 1 3 1 4
C10H22 4-ETHYL-2,3-DIMETHYLHEXANE 52897-01-5 142.284 5 1 2 2 3 3
C10H22 4-ETHYL-2,4-DIMETHYLHEXANE 52897-03-7 142.284 5 1 3 2 1 3 1 4

126 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C10H22 4-ETHYL-2-METHYLHEPTANE 52896-88-5 142.284 4 1 4 2 2 3
C9H20 4-ETHYL-2-METHYLHEXANE 3074-75-7 128.257 4 1 3 2 2 3
C10H22 4-ETHYL-3,3-DIMETHYLHEXANE 52897-05-9 142.284 5 1 3 2 1 3 1 4
C10H22 4-ETHYL-3-METHYLHEPTANE 52896-89-6 142.284 4 1 4 2 2 3
C10H22 4-ETHYL-4-METHYLHEPTANE 17302-4-4 142.284 4 1 5 2 1 4
C9H20 4-ETHYLHEPTANE 2216-32-2 128.257 3 1 5 2 1 3
C10H14 4-ETHYL-m-XYLENE 874-41-9 134.221 1 1 3 10 2 12 1 13
C10H22 4-ETHYLOCTANE 15869-86-0 142.284 3 1 6 2 1 3
C10H14 4-ETHYL-o-XYLENE 934-80-5 134.221 1 1 3 10 2 12 1 13
C7H14O 4-HEPTANONE 123-19-3 114.188 Not Available
C10H22 4-ISOPROPYLHEPTANE 52896874 142.284 4 1 4 2 2 3
C7H14 4-METHYL-1-HEXENE 3769-23-1 98.188 2 1 2 2 1 3 1 5
C6H12 4-METHYL-1-PENTENE 691-37-2 84.161 2 1 1 2 1 3 1 7
C6H14O 4-METHYL-2-PENTANOL 108-11-2 102.177 3 1 1 2 2 3 1 15
C6H12 4-METHYL-cis-2-PENTENE 691-38-3 84.161 3 1 1 3 1 6
C6H10 4-METHYLCYCLOPENTENE 1759-81-5 82.145 1 1 2 2 1 3 1 6
C8H18 4-METHYLHEPTANE 589-53-7 114.231 3 1 4 2 1 3
C10H22 4-METHYLNONANE 17301-94-9 142.285 3 1 6 2 1 3
C9H20 4-METHYLOCTANE 2216-34-4 128.258 3 1 5 2 1 3
C6H7N 4-METHYLPYRIDINE 108-89-4 93.128 1 1 1 39
C6H12 4-METHYL-trans-2-PENTENE 674-76-0 84.161 3 1 1 3 1 6
C10H22 4-PROPYLHEPTANE 3178-29-8 142.284 3 1 6 2 1 3
C10H22 5-ETHYL-2-METHYLHEPTANE 13475-78-0 142.284 4 1 4 2 2 3
C9H12 5-ETHYLIDENE-2-NORBORNENE 16219-75-3 120.194 Undefined
C1OH14 5-ETHYL-m-XYLENE 934-74-7 134.221 1 1 3 10 2 12 1 13
C7H16O 5-METHYL-1-HEXANOL 627-98-5 116.203 2 1 4 2 1 3 1 15
C7H14O 5-METHYL-2-HEXANONE 110-12-3 114.188 3 1 2 2 1 3 1 19
C10H22 5-METHYLNONANE 15869-85-9 142.285 3 1 6 2 1 3
C9H18O 5-NONANONE 502-56-7 142.241 Undefined
C6H15NO 6-AMINOHEXANOL 4048-33-3 117.191 5 2 1 15 1 30
C9H7NO 8-HYDROXYQUINOLINE 148-24-3 145.161 Not Available
C20H30O2 ABIETIC ACID 514-10-3 302.457 4 1 6 2 3 3 2 4 2 8 1 43
C12H10 ACENAPHTHENE 83-32-9 154.211 2 2 6 10 4 11
C6H14O2 ACETAL 105-57-7 118.176 3 1 1 3 2 26
C2H4O ACETALDEHYDE 75-07-0 44.053 1 1 1 21

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 127

C2H5NO ACETAMIDE 60-35-5 59.068 1 1 1 94
C8H9NO ACETANILIDE 103-84-4 135.166 Not Available
C2H4O2 ACETIC ACID 64-19-7 60.053 1 1 1 43
C4H6O3 ACETIC ANHYDRIDE 108-24-7 102.090 Not Available
C3H6O ACETONE 67-64-1 58.080 1 1 1 19
C4H7NO ACETONE CYANOHYDRIN 75-86-5 85.106 Not Available
C2H3N ACETONITRILE 75-05-8 41.053 1 41
C8H8O ACETOPHENONE 98-86-2 120.151 5 10 1 11 1 19
C2H3ClO ACETYL CHLORIDE 75-36-5 78.498 Not Available
C5H8O2 ACETYLACETONE 123-54-6 100.117 1 2 2 19
C2H2 ACETYLENE 74-86-2 26.038 Not Available
C3H4O ACROLEIN 107-02-8 56.064 1 5 1 21
C3H5NO ACRYLAMIDE 79-06-1 71.079 1 5 1 94
C3H4O2 ACRYLIC ACID 79-10-7 72.064 1 5 1 43
C3H3N ACRYLONITRILE 107-13-1 53.064 1 69
C6H10O4 ADIPIC ACID 124-04-9 146.143 4 2 2 43
C6H8N2 ADIPONITRILE 111-69-3 108.143 2 2 2 42
N.A. AIR 132259-10-0 28.951 Not Available
C5H8O2 ALLYL ACETATE 591-87-7 100.117 1 2 1 5 1 22
C3H6O ALLYL ALCOHOL 107-18-6 58.080 1 2 1 5 1 15
C3H7N ALLYLAMINE 107-11-9 57.095 1 5 1 30
C3H5ClO alpha-EPICHLOROHYDRIN 106-89-8 92.525 Not Available
C4H8O3 alpha-HYDROXYISOBUTYRIC ACID 594-61-6 104.106 Undefined
C8H10O alpha-METHYLBENZYL ALCOHOL 98-85-1 122.167 Undefined
C9H1O alpha-METHYLSTYRENE 98839 118.178 1 1 1 7 5 10 1 11
C10H16 alpha-PHELLANDRENE 99-83-2 136.237 3 1 1 2 2 3 1 6 1 8
C10H16 alpha-PINENE 80-56-8 136.237 3 1 2 2 2 3 1 4 1 8
C10H16 alpha-TERPINENE 99-86-5 136.237 3 1 2 2 1 3 2 8
Al ALUMINUM 7429-90-5 26.982 Not Available
AlB3H12 ALUMINUM BOROHYDRIDE 16962-07-5 71.510 Not Available
AlCl3 ALUMINUM CHLORIDE 7446-70-0 133.340 Not Available
AlF3 ALUMINUM FLUORIDE 7784-18-1 83.977 Not Available
AlI3 ALUMINUM IODIDE 7784-23-8 407.695 Not Available
Al2O3 ALUMINUM OXIDE 1344-28-1 101.961 Not Available
AlBr3 ALUMINUN BROMIDE 7727-15-3 266.694 Not Available

128 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C3H4N4O2 Ammelide 645932 128.091 Not Available
C3H5N5O Ammeline 645921 127.106 Not Available
NH3 AMMONIA 7664-41-7 17.031 Not Available
CH5NO3 AMMONIUM BICARBONATE 1066-33-7 79.056 Not Available
NH4Br AMMONIUM BROMIDE 12124-97-9 97.943 Not Available
CH6N2O2 AMMONIUM CARBAMATE 1111-78-0 78.070 Not Available
NH4Cl AMMONIUM CHLORIDE 12125-02-9 53.491 Not Available
N2H4C AMMONIUM CYANIDE VMG-23 44.056 Not Available
NH5S AMMONIUM HYDROGENSULFIDE 12124991 51.112 Not Available
NH5O AMMONIUM HYDROXIDE 1336-21-6 35.046 Not Available
NH4I AMMONIUM IODIDE 12027-06-4 144.943 Not Available
C10H12O ANETHOLE 104-46-1 148.205 Not Available
C6H7N ANILINE 62-53-3 93.128 5 10 1 37
C7H8O ANISOLE 100-66-3 108.140 Not Available
C14H10 ANTHRACENE 120-12-7 178.233 10 10 4 11
C14H8O2 ANTHRAQUINONE 84-65-1 208.216 Not Available
Sb ANTIMONY 7440-36-0 121.757 Not Available
SbCl5 ANTIMONY PENTACHLORIDE 7647189 299.021 Not Available
SbBr3 ANTIMONY TRIBROMIDE 7789-61-9 361.469 Not Available
SbCl3 ANTIMONY TRICHLORIDE 10025-91-9 228.115 Not Available
SbI3 ANTIMONY TRIIODIDE 7790-44-5 502.470 Not Available
Sb2O3 ANTIMONY TRIOXIDE 1309644 291.512 Not Available
H2 API-HYDROGEN 1333-74-0 2.016 Not Available
Ar ARGON 7440-37-1 39.948 Not Available
As ARSENIC 7440-37-1 74.922 Not Available
AsF5 ARSENIC PENTAFLUORIDE 7784-36-3 169.914 Not Available
AsBr3 ARSENIC TRIBROMIDE 7784-33-0 314.634 Not Available
AsCl3 ARSENIC TRICHLORIDE 7784-34-1 181.280 Not Available
AsF3 ARSENIC TRIFLUORIDE 7784-35-2 131.917 Not Available
AsI3 ARSENIC TRIIODIDE 7784-45-4 455.635 Not Available
As2O3 ARSENIC TRIOXIDE 1327533 197.841 Not Available
AsH3 ARSINE 7784-42-1 77.945 Not Available
C6H8O6 ASCORBIC ACID 50-81-7 176.126 Not Available
At ASTATINE 7440-68-8 210.000 Not Available
C9H16O4 AZELAIC ACID 123-99-9 188.224 7 2 2 43

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 129

C10H8 AZULENE 275-51-4 128.173 Not Available
Ba BARIUM 7440-39-3 137.327 Not Available
C7H6O BENZALDEHYDE 100-52-7 106.124 Not Available
C6H6 BENZENE 71-43-2 78.114 6 10
C7H6O2 BENZOIC ACID 65-85-0 122.123 Not Available
C7H5N BENZONITRILE 100-47-0 103.123 Not Available
C13H10O BENZOPHENONE 119-61-9 182.222 Not Available
C8H6S BENZOTHIOPHENE 95-15-8 134.202 Not Available
C7H5Cl3 BENZOTRICHLORIDE 98-07-7 195.475 5 10 1 11 1 52
C7H5F3 BENZOTRIFLUORIDE 98-08-8 146.112 5 10 1 11 1 74
C7H5ClO BENZOYL CHLORIDE 98-88-4 140.569 Not Available
C9H10O2 BENZYL ACETATE 140-11-4 150.177 5 10 1 13 1 22
C7H8O BENZYL ALCOHOL 100-51-6 108.140 5 10 1 13 1 15
C14H12O2 BENZYL BENZOATE 120-51-4 212.248 10 10 2 11 1 23
C7H7Cl BENZYL CHLORIDE 100-44-7 126.585 5 10 1 11 1 45
C7H6Cl2 BENZYL DICHLORIDE 98-87-3 161.030 5 10 1 11 1 49
C9H12O BENZYL ETHYL ETHER 539-30-0 136.194 Not Available
C7H9N BENZYLAMINE 100-46-9 107.155 5 10 1 11 1 30
Be BERYLLIUM 7440-41-7 9.012 Not Available
BeB2H8 BERYLLIUM BOROHYDRIDE VMG-19 38.698 Not Available
BeBr2 BERYLLIUM BROMIDE 7787-46-4 168.820 Not Available
BeCl2 BERYLLIUM CHLORIDE 7787-47-5 79.918 Not Available
BeF2 BERYLLIUM FLUORIDE 7787-49-7 47.009 Not Available
BeI2 BERYLLIUM IODIDE 7787-53-3 262.821 Not Available
C1OH16 beta-PHELLANDRENE 555-10-2 136.237 2 1 2 2 2 3 1 6 1 7
C10H16 beta-PINENE 127-91-3 136.237 2 1 3 2 2 3 1 4 1 7
C3H4O2 beta-PROPIOLACTONE 57-57-8 72.064 Not Available
CO2 BGS-CARBON DIOXIDE 124-38-9 44.010 Not Available
CO BGS-CARBON MONOXIDE 630-08-0 28.010 Not Available
C2H6 BGS-ETHANE 74-84-0 30.070 2 1
H2 BGS-HYDROGEN 1333-74-0 2.016 Not Available
C4H10 BGS-ISOBUTANE 75-28-5 58.123 3 1 1 3
C5H12 BGS-ISOPENTANE 78-78-4 72.150 3 1 1 2 1 3
CH4 BGS-METHANE 74-82-8 16.043 Not Available
C4H10 BGS-n-BUTANE 106-97-8 58.123 2 1 2 2

130 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C6H14 BGS-n-HEXANE 110-54-3 86.177 2 1 4 2
N2 BGS-NITROGEN 7727-37-9 28.013 Not Available
C5H12 BGS-n-PENTANE 109-66-0 72.150 2 1 3 2
O2 BGS-OXYGEN 7782-44-7 31.999 Not Available
C3H8 BGS-PROPANE 74-98-6 44.096 2 1 1 2
H2O BGS-WATER 7732-18-5 18.015 1 17
C12H22 BICYCLOHEXYL 92-51-3 166.307 10 2 2 3
C12H10 BIPHENYL 92-52-4 154.211 10 10 2 11
C12H10 BIPHENYL 92-52-4 154.211 Not Available
C2H4Cl2O BIS(CHLOROMETHYL)ETHER 542-88-1 114.959 Not Available
C6H8N2O BIS(CYANOETHYL)ETHER 1656-48-0 124.142 1 2 1 26 2 42
Bi BISMUTH 7440-69-9 208.980 Not Available
BiBr3 BISMUTH TRIBROMIDE 7787-58-8 448.692 Not Available
BiCl3 BISMUTH TRICHLORIDE 7787-60-2 315.338 Not Available
C15H16O2 BISPHENOL A 80-05-7 228.291 2 1 1 4 8 10 2 11 2 18
C2H6N4O2 BIURET 108-19-0 116.080 Not Available
BH2CO BORINE CARBONYL VMG-16 40.837 Not Available
B3N3H6 BORINE TRIAMINE VMG-18 80.501 Not Available
B BORON 7440-42-8 10.811 Not Available
BBr3 BORON TRIBROMIDE 10294-33-4 250.523 Not Available
BCl3 BORON TRICHLORIDE 10294-34-5 117.169 Not Available
BF3 BORON TRIFLUORIDE 2095581 67.806 Not Available
Br2 BROMINE 7726-95-6 159.808 Not Available
BrF5 BROMINE PENTAFLUORIDE 7789302 174.896 Not Available
C6H5Br BROMOBENZENE 108-86-1 157.010 Not Available
CBrClF2 BROMOCHLORODIFLUOROMETHANE 353-59-3 165.365 Not Available
CH2BrCl BROMOCHLOROMETHANE 74-97-5 129.384 1 45 1 65
SiBrCl2F BROMODICHLOROFLUOROSILANE VMG-28 197.893 Not Available
C2H5Br BROMOETHANE 74-96-4 108.966 1 1 1 2 1 65
CBrCl3 BROMOTRICHLOROMETHANE 75-62-7 198.273 1 52 1 65
C2BrF3 BROMOTRIFLUOROETHYLENE 598-73-2 160.921 Not Available
CBrF3 BROMOTRIFLUOROMETHANE 75-63-8 148.910 1 65 1 74
C4H2 BUTADIYNE(BIACETYLENE) 460-12-8 50.060 2 66
C6H12O BUTYL VINYL ETHER 111-34-2 100.161 1 1 2 2 1 5 1 26
C9H18 BUTYLCYCLOPENTANE 2040-95-1 126.241 1 1 7 2 1 3

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 131

C14H30S BUTYL-DECYL-SULFIDE 19313576 230.451 2 1 11 2 1 103
C8H18S2 BUTYL-DISULFIDE 629458 178.350 2 1 4 2 2 103
C16H34S BUTYL-DODECYL-SULFIDE VMG-8 258.505 2 1 13 2 1 103
C6H14S BUTYL-ETHYL-SULFIDE 638-46-0 118.237 2 1 3 2 1 103
C11H24S BUTYL-HEPTYL-SULFIDE 40813841 188.371 2 1 8 2 1 103
C20H42S BUTYL-HEXADECYL-SULFIDE 18437893 314.612 2 1 17 2 1 103
C10H22S BUTYL-HEXYL-SULFIDE 16967047 174.344 2 1 7 2 1 103
C5H12S BUTYL-METHYL-SULFIDE 628-29-5 104.210 1 1 3 2 1 102
C13H28S BUTYL-NONYL-SULFIDE VMG-4 216.424 2 1 10 2 1 103
C12H26S BUTYL-OCTYL-SULFIDE 16900075 202.397 2 1 9 2 1 103
C19H40S BUTYL-PENTADECYL-SULFIDE VMG-14 300.585 2 1 16 2 1 103
C9H20S BUTYL-PENTYL-SULFIDE 24768421 160.317 2 1 6 2 1 103
C7H16S BUTYL-PROPYL-SULFIDE 1613463 132.263 2 1 4 2 1 103
C8H18S BUTYL-SULFIDE 629-45-8 146.290 2 1 5 2 1 103
C18H38S BUTYL-TETRADECYL-SULFIDE VMG-12 286.558 2 1 15 2 1 103
C17H36S BUTYL-TRIDECYL-SULFIDE VMG-10 272.531 2 1 14 2 1 103
C15H32S BUTYL-UNDECYL-SULFIDE 66271838 244.478 2 1 12 2 1 103
C8H14O3 BUTYRIC ANHYDRIDE 106-31-0 158.197 Not Available
Cd CADMIUM 7440-43-9 112.411 Not Available
CdCl2 CADMIUM CHLORIDE 10108-64-2 183.316 Not Available
CdF2 CADMIUM FLUORIDE 7790-79-6 150.408 Not Available
CdI2 CADMIUM IODIDE 7790-80-9 366.220 Not Available
CdO CADMIUM OXIDE 1306-19-0 128.410 Not Available
Ca CALCIUM 7440-70-2 40.078 Not Available
CaF2 CALCIUM FLUORIDE 7789-75-5 78.075 Not Available
C10H16 CAMPHENE 79-92-5 136.237 2 1 4 2 2 3 1 7
C10H16O CAMPHOR 76-22-2 152.236 Not Available
C CARBON 7440-44-0 12.011 Not Available
CO2 CARBON DIOXIDE 124-38-9 44.010 Not Available
CS2 CARBON DISULFIDE 75-15-0 76.143 1 59
CO CARBON MONOXIDE 630-08-0 28.010 Not Available
COSe CARBON OXYSELENIDE 1603845 106.970 Not Available
CSeS CARBON SELENOSULFIDE 5951199 123.037 Not Available
C3S2 CARBON SUBSULFIDE 627349 100.165 Not Available
CCl4 CARBON TETRACHLORIDE 56-23-5 153.822 1 53

132 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

CF4 CARBON TETRAFLUORIDE 75-73-0 88.005 Not Available
CF2O CARBONYL FLUORIDE 353-50-4 66.007 Not Available
COS CARBONYL SULFIDE 463-58-1 60.076 Not Available
Cs CESIUM 7440-46-2 132.905 Not Available
CsBr CESIUM BROMIDE 7787-69-1 212.809 Not Available
CsCl CESIUM CHLORIDE 7647-17-8 168.358 Not Available
CsF CESIUM FLUORIDE 13400-13-0 151.904 Not Available
CsI CESIUM IODIDE 7789-17-5 259.810 Not Available
Cl2 CHLORINE 7782-50-5 70.905 Not Available
ClO2 CHLORINE DIOXIDE 10049-04-4 67.452 Not Available
Cl2O7 CHLORINE HEPTOXIDE 12015531 182.901 Not Available
ClF CHLORINE MONOFLUORIDE 7790-89-8 54.451 Not Available
Cl2O CHLORINE MONOXIDE 7791-21-1 86.905 Not Available
ClF5 CHLORINE PENTAFLUORIDE 13637-63-3 130.445 Not Available
ClF3 CHLORINE TRIFLUORIDE 7790-91-2 92.448 Not Available
C2H3ClO CHLOROACETALDEHYDE 107-20-0 78.498 1 21 1 45
C2H3ClO2 CHLOROACETIC ACID 79-11-8 94.497 1 43 1 45
C2H2Cl2O CHLOROACETYL CHLORIDE 79-04-9 112.943 Not Available
CHClF2 CHLORODIFLUOROMETHANE 75-45-6 86.468 1 91
CH2ClF CHLOROFLUOROMETHANE 593-70-4 68.478 Not Available
CHCl3 CHLOROFORM 67-66-3 119.377 1 51
C2H5ClO CHLOROMETHYL METHYL ETHER 107-30-2 80.514 Undefined
C2ClF5 CHLOROPENTAFLUOROETHANE 76-15-3 154.467 1 74 1 90
C4H5Cl CHLOROPRENE 126-99-8 88.536 1 5 1 7 1 70
ClHO3S CHLOROSULFONIC ACID 7790-94-5 116.525 Not Available
C2ClF3 CHLOROTRIFLUOROETHYLENE 79-38-9 116.470 Not Available
CClF3 CHLOROTRIFLUOROMETHANE 75-72-9 104.459 1 92
Cr CHROMIUM 7440-47-3 51.996 Not Available
CrC6O6 CHROMIUM CARBONYL 13007926 220.059 Not Available
CrO2Cl2 CHROMIUM OXYCHLORIDE 14977618 154.900 Not Available
C18H12 CHRYSENE 218-01-9 228.293 12 10 6 11
C9H18 cis,cis-1,3,5-TRIMETHYLCYCLOHEXANE 1795-27-3 126.241 3 1 3 2 3 3
C9H18 cis,trans-1,3,5-TRIMETHYLCYCLOHEXANE 1795-26-2 126.241 3 1 3 2 3 3
C6H10 cis,trans-2,4-HEXADIENE 5194-50-3 82.145 2 1 2 6
C2H2Cl2 cis-1,2-DICHLOROETHYLENE 156-59-2 96.943 1 6 2 70

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 133

C2H2F2 cis-1,2-DIFLUOROETHENE 1630-78-0 64.035 Not Available
C8H16 cis-1,2-DIMETHYLCYCLOHEXANE 112134 112.215 2 1 4 2 2 3
C7H14 cis-1,2-DIMETHYLCYCLOPENTANE 1192-18-3 98.188 2 1 3 2 2 3
C8H16 cis-1,3-DIMETHYLCYCLOHEXANE 638-04-0 112.215 2 1 4 2 2 3
C7H14 cis-1,3-DIMETHYLCYCLOPENTANE 2532-58-3 98.188 2 1 4 2 2 3
C5H8 cis-1,3-PENTADIENE 1574-41-0 68.118 1 1 1 5 1 6
C8H16 cis-1,4-DIMETHYLCYCLOHEXANE 624-29-3 112.215 2 1 4 2 2 3
C4H8 cis-2-BUTENE 590-18-1 56.107 2 1 1 6
C4H8O2 cis-2-BUTENE-1,4-DIOL 6117-80-2 88.106 2 2 1 6 2 15
C7H14 cis-2-HEPTENE 6443-92-1 98.188 2 1 3 2 1 6
C6H12 cis-2-HEXENE 7688-21-3 84.161 2 1 2 2 1 6
C7H14O cis-2-METHYLCYCLOHEXANOL 7443-70-1 114.188 Not Available
C8H16 cis-2-OCTENE 2097322 112.215 Undefined
C5H10 cis-2-PENTENE 627-20-3 70.134 2 1 1 2 1 6
C7H14 cis-3-HEPTENE 2097503 98.188 2 1 3 2 1 6
C6H12 cis-3-HEXENE 2097470 84.161 2 1 2 2 1 6
C7H14O cis-3-METHYLCYCLOHEXANOL 5454-79-5 114.188 Not Available
C8H16 cis-3-OCTENE 14850-22-7 112.215 Undefined
C7H14O cis-4-METHYLCYCLOHEXANOL 7731-28-4 114.188 Not Available
C8H16 cis-4-OCTENE 7642-15-1 112.215 Undefined
C4H6O2 cis-CROTONIC ACID 503-64-0 86.090 1 1 1 6 1 43
C4H5N cis-CROTONITRILE 1190-76-7 67.090 Not Available
C10H18 cis-DECAHYDRONANPHTALENE 493-01-6 138.253 8 2 2 3
C6H6N2 cis-DICYANO-1-BUTENE 2141-58-4 106.127 Not Available
C9H10 cis-PROPENYLBENZENE 766-90-5 118.178 1 1 1 6 5 10 1 11
C14H12 cis-STILBENE 645-49-8 180.249 1 6 10 10 2 11
C5H6O4 CITRACONIC ACID 498-23-7 130.100 1 1 1 8 2 43
C6H8O7 CITRIC ACID 77-92-9 192.125 Not Available
Co COBALT 7440-48-4 58.933 Not Available
CoCl2 COBALT CHLORIDE 7646-79-9 129.839 Not Available
CoNC3O4 COBALT NITROSYL TRICARBONYL 14096823 172.971 Not Available
CbF5 COLUMBIUM FLUORIDE VMG-20 187.898 Not Available
Cu COPPER 7440-50-8 63.546 Not Available
CuI COPPER IODIDE 7681-65-4 190.450 Not Available
C9H12 CUMENE 98-82-8 120.194 2 1 5 10 1 14

134 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C9H12O2 CUMENE HYDROPEROXIDE 80-15-9 152.193 Not Available
CuCl2 CUPRIC CHLORIDE 7447-39-4 134.451 Not Available
CuBr CUPROUS BROMIDE 7787-70-4 143.450 Not Available
CuCl CUPROUS CHLORIDE 7758-89-6 98.999 Not Available
CH2N2 Cyanamide 420042 42.040 Not Available
CHNO Cyanic Acid 420053 43.025 Not Available
C2N2 CYANOGEN 460-19-5 52.035 Not Available
CNBr CYANOGEN BROMIDE 506-68-3 105.922 Not Available
CClN CYANOGEN CHLORIDE 506-77-4 61.470 Not Available
CNF CYANOGEN FLUORIDE 1495-50-7 45.016 Not Available
C3H3N3O3 Cyanuric Acid 108-80-5 129.070 Not Available
C4H8 CYCLOBUTANE 287-23-0 56.107 4 2
C4H6 CYCLOBUTENE 822-35-5 54.091 2 2 1 6
C7H14 CYCLOHEPTANE 291-64-5 98.188 7 2
C6H12 CYCLOHEXANE 110-82-7 84.161 6 2
C6H12O CYCLOHEXANOL 108-93-0 100.161 Not Available
C6H10O CYCLOHEXANONE 108-94-1 98.145 Not Available
C6H11NO CYCLOHEXANONE OXIME 100-64-1 113.159 Not Available
C6H10 CYCLOHEXENE 110-83-8 82.145 4 2 1 6
C8H14O2 CYCLOHEXYL ACETATE 622-45-7 142.198 Undefined
C7H11NO CYCLOHEXYL ISOCYANATE 3173-53-3 125.170 Not Available
C6H12O2 CYCLOHEXYL PEROXIDE 766-07-4 116.160 Not Available
C6H13N CYCLOHEXYLAMINE 108-91-8 99.176 Not Available
C12H16 CYCLOHEXYLBENZENE 827-52-1 160.259 5 2 5 10 1 14
C8H16 CYCLOOCTANE 292-64-8 112.214 8 2
C5H6 CYCLOPENTADIENE 542-92-7 66.103 1 2 2 6
C5H10 CYCLOPENTANE 287-92-3 70.134 5 2
C5H10S CYCLOPENTANETHIOL 1679-07-8 102.194 Not Available
C5H8O CYCLOPENTANONE 120-92-3 84.118 Not Available
C5H8 CYCLOPENTENE 142-29-0 68.118 3 2 1 6
C3H6 CYCLOPROPANE 75-19-4 42.081 3 2
C3H6O D-ACETONE 67-64-1 58.080 1 1 1 19
CH2Cl2 D-DICHLOROMETHANE 75-09-2 84.932 1 48
B10H14 DECABORANE 17702419 122.221 Not Available
C4F10 DECAFLUOROBUTANE 355-25-9 238.028 2 74 2 75

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 135

C10H30O5Si5 DECAMETHYLCYCLOPENTASILOXANE 541-02-6 370.773 Undefined
C10H30O3Si4 DECAMETHYLTETRASILOXANE 141-62-8 310.688 Undefined
C20H42S2 DECYL-DISULFIDE 10496181 346.672 2 1 16 2 2 103
C12H26S DECYL-ETHYL-SULFIDE 19313612 202.397 2 1 9 2 1 103
C11H24S DECYL-METHYL-SULFIDE 22438397 188.371 1 1 9 2 1 102
C13H28S DECYL-PROPYL-SULFIDE VMG-5 216.424 2 1 10 2 1 103
C20H42S DECYL-SULFIDE 693834 314.612 2 1 17 2 1 103
C20H31N DEHYDROABIETYLAMINE 1446-61-3 285.473 Not Available
C2H6O D-ETHANOL 64-17-5 46.069 1 1 1 2 1 15
C4H8O2 D-ETHYL ACETATE 141-78-6 88.106 1 1 1 2 1 22
D2 DEUTERIUM 7782-39-0 4.032 Not Available
DCN DEUTERIUM CYANIDE VMG-21 28.034 Not Available
D2O DEUTERIUM OXIDE 7789-20-0 20.031 Not Available
B2D6 DEUTERODIBORANE 20396661 33.718 Not Available
C6H12O6 DEXTROSE 50-99-7 180.158 Undefined
C6H12O2 DIACETONE ALCOHOL 123-42-2 116.160 2 1 1 2 1 4 1 15 1 19
C10H12O4 DIALLYL MALEATE 999-21-3 196.203 Not Available
C12H8O DIBENZOFURAN 132-64-9 168.195 Not Available
C12H9N DIBENZOPYRROLE 86-74-8 167.210 Not Available
C12H8S DIBENZOTHIOPHENE 132-65-0 184.262 Not Available
C14H14O DIBENZYL ETHER 103-50-4 198.265 10 10 1 11 1 13 1 26
B2H6 DIBORANE 19287-45-7 27.670 Not Available
B2H5Br DIBORANE HYDROBROMIDE VMG-17 106.566 Not Available
SiBr2ClF DIBROMOCHLOROFLUOROSILANE VMG-29 242.345 Not Available
CBr2F2 DIBROMODIFLUOROMETHANE 75-61-6 209.816 2 65 1 75
CH2Br2 DIBROMOMETHANE 74-95-3 173.835 1 2 2 65
SiH2Br2 DIBROMOSILANE 13768-94-0 189.909 Not Available
C12H20O4 DIBUTYL MALEATE 105-76-0 228.288 Not Available
C16H22O4 DIBUTYL PHTHALATE 84-74-2 278.348 Not Available
C18H34O4 DIBUTYL SEBACATE 109-43-3 314.466 2 1 12 2 2 23
C2H2Cl2O DICHLOROACETALDEHYDE 79-02-7 112.943 1 21 1 49
C2H2Cl2O2 DICHLOROACETIC ACID 79-43-6 128.942 1 43 1 49
C2HCl3O DICHLOROACETYL CHLORIDE 79-36-7 147.387 Not Available
CCl2F2 DICHLORODIFLUOROMETHANE 75-71-8 120.913 1 93
SiCl2F2 DICHLORODIFLUOROSILANE 18356-71-3 136.988 Not Available

136 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

CHCl2F DICHLOROFLUOROMETHANE 75-43-4 102.923 1 88
CH2Cl2 DICHLOROMETHANE 75-09-2 84.932 1 48
SiH2Cl2 DICHLOROSILANE 4109-96-0 101.007 Not Available
C18H22O2 DICUMYL PEROXIDE 80-43-3 270.371 Not Available
C2H4N4 DICYANDIAMIDE 461-58-5 84.081 Not Available
C12H23N DICYCLOHEXYLAMINE 101-83-7 181.321 Not Available
C10H12 DICYCLOPENTADIENE 77-73-6 132.205 2 2 4 3 2 6
C4H11NO2 DIETHANOLAMINE 111-42-2 105.137 3 2 2 15 1 33
C5H10O3 DIETHYL CARBONATE 105-58-8 118.133 Not Available
C4H10S2 DIETHYL DISULFIDE 110-81-6 122.255 2 1 1 2 1 103
C4H10O DIETHYL ETHER 60-29-7 74.123 2 1 1 2 1 26
C5H10O DIETHYL KETONE 96-22-0 86.134 2 1 1 2 1 20
C8H12O4 DIETHYL MALEATE 141-05-9 172.181 Not Available
C7H12O4 DIETHYL MALONATE 105-53-3 160.170 Not Available
C6H10O4 DIETHYL OXALATE 95-92-1 146.143 Not Available
C12H14O4 DIETHYL PHTHALATE 84-66-2 222.241 Not Available
C8H14O4 DIETHYL SUCCINATE 123-25-1 174.197 2 1 2 2 2 23
C4H10O4S DIETHYL SULFATE 64-67-5 154.187 Not Available
C4H10S DIETHYL SULFIDE 352-93-2 90.189 2 1 1 2 1 103
C4H11N DIETHYLAMINE 109-89-7 73.138 2 1 1 2 1 33
C4H10O3 DIETHYLENE GLYCOL 111-46-6 106.122 3 2 2 15 1 26
C8H18O3 DIETHYLENE GLYCOL DIETHYL ETHER 112-36-7 162.229 Not Available
C6H14O3 DIETHYLENE GLYCOL DIMETHYL ETHER 111-96-6 134.175 Not Available
C12H26O3 DIETHYLENE GLYCOL DI-n-BUTYL ETHER 112-73-2 218.337 Not Available
C8H16O4 DIETHYLENE GLYCOL ETHYL ETHER ACETATE 112-15-2 176.213 Not Available
C8H18O3 DIETHYLENE GLYCOL MONOBUTYL EHTER 112-34-5 162.229 Not Available
C7H16O3 DIETHYLENE GLYCOL MONOPROPYL ETHER 6881-94-3 148.202 Undefined
C4H13N3 DIETHYLENE TRIAMINE 111-40-0 103.167 1 2 2 30 1 33
CH2F2 DIFLUOROMETHANE 75-10-5 52.024 Not Available
SiH2F2 DIFLUOROSILANE 13824-36-7 68.098 Not Available
Ge2H6 DIGERMANE 13818-89-8 151.268 Not Available
C4H6O5 DIGLYCOLIC ACID 110-99-6 134.089 Not Available
C18H34O4 DIHEXYL ADIPATE 110-33-8 314.466 2 1 12 2 2 23
CH2I2 DIIODOMETHANE 75-11-6 267.836 1 2 2 64
SiH2I2 DIIODOSILANE VMG-30 283.910 Not Available

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 137

C8H18O DIISOBUTYL ETHER 628-55-7 130.230 Undefined
C9H18O DIISOBUTYL KETONE 108-83-8 142.241 4 1 1 2 2 3 1 20
C8H19N DIISOBUTYLAMINE 110-96-3 129.246 4 1 1 2 2 3 1 33
C28H46O4 DIISODECYL PHTHALATE 26761-40-0 446.671 Not Available
C24H38O4 DIISOOCTYL PHTHALATE 27554-26-3 390.563 Not Available
C6H15NO2 DIISOPROPANOLAMINE 110-97-4 133.191 2 1 1 2 2 3 2 15 1 33
C6H14O DIISOPROPYL ETHER 108-20-3 102.177 4 1 1 3 1 27
C7H14O DIISOPROPYL KETONE 565-80-0 114.188 Not Available
C6H15N DIISOPROPYLAMINE 108-18-9 101.192 4 1 1 3 1 34
C4H4O2 DIKETENE 674-82-8 84.075 Not Available
C3H6O3 DIMETHYL CARBONATE 616-38-6 90.079 Undefined
C2H6S2 DIMETHYL DISULFIDE 624-92-0 94.202 2 102
C2H6O DIMETHYL ETHER 115-10-6 46.069 1 1 1 25
C10H10O4 DIMETHYL ISOPHTHALATE 1459-93-4 194.187 Undefined
C6H8O4 DIMETHYL MALEATE 624-48-6 144.127 Not Available
C10H10O4 DIMETHYL PHTHALATE 131-11-3 194.187 Not Available
C2H8Si DIMETHYL SILANE 1111-74-6 60.171 2 1 1 79
C2H6O4S DIMETHYL SULFATE 77-78-1 126.133 Not Available
C2H6S DIMETHYL SULFIDE 75-18-3 62.136 1 1 1 102
C2H6OS DIMETHYL SULFOXIDE 67-68-5 78.135 1 68
C10H10O4 DIMETHYL TEREPHTHALATE 120-61-6 194.187 Not Available
C4H6 DIMETHYLACETYLENE 503-17-3 54.092 2 1 1 67
C2H6AlCl DIMETHYLALUMINUM CHLORIDE 1184-58-3 92.054 Not Available
C2H7N DIMETHYLAMINE 124-40-3 45.084 1 1 1 32
C2H7ClSi DIMETHYLCHLOROSILANE 1066-35-9 94.616 Not Available
C2H6Cl2Si DIMETHYLDICHLOROSILANE 75-78-5 129.061 Undefined
C4H11NO DIMETHYLETHANOLAMINE 108-01-0 89.137 1 1 2 2 1 15 1 35
C8H18O DI-n-BUTYL ETHER 142-96-1 130.230 2 1 5 2 1 26
C8H18O2S DI-n-BUTYL SULFONE 598-04-9 178.296 Not Available
C8H19N DI-n-BUTYLAMINE 111-92-2 129.246 2 1 5 2 1 33
C12H26O DI-n-HEXYL ETHER 112-58-3 186.338 2 1 9 2 1 26
C26H42O4 DI-n-NONYL PHTHALATE 84-76-4 418.617 Undefined
C16H34O DI-n-OCTYL ETHER 629-82-3 242.445 2 1 13 2 1 26
C18H38O DINONYL ETHER 2456-27-1 270.499 2 1 15 2 1 26
C24H42O DINONYLPHENOL 1323-65-5 346.597 2 1 14 2 3 10 2 13 1 18

138 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C10H22O DI-n-PENTYL ETHER 693-65-2 158.284 2 1 7 2 1 26
C6H14O DI-n-PROPYL ETHER 111-43-3 102.177 2 1 3 2 1 26
C6H14O2S DI-n-PROPYL SULFONE 598-03-8 150.242 Not Available
C6H15N DI-n-PROPYLAMINE 142-84-7 101.192 2 1 3 2 1 33
C22H42O4 DIOCTYL ADIPATE 123-79-5 370.573 Not Available
C24H38O4 DIOCTYL PHTHALATE 117-81-7 390.563 Not Available
C12H10O DIPHENYL ETHER 101-84-8 170.211 Not Available
C14H10 DIPHENYLACETYLENE 501-65-5 178.233 10 10 2 11 1 67
C12H11N DIPHENYLAMINE 122-39-4 169.226 Not Available
C13H12 DIPHENYLMETHANE 101-81-5 168.238 10 10 1 11 1 13
C15H10N2O2 DIPHENYLMETHANE-4,4p-DIISOCYANATE 101-68-8 250.257 Not Available
C6H14O3 DIPROPYLENE GLYCOL 25265-71-8 134.175 Not Available
C9H20O3 DIPROPYLENE GLYCOL n-PROPYL ETHER 29911-27-1 176.256 Undefined
C8H18O DI-sec-BUTYL ETHER 6863-58-7 130.230 4 1 2 2 1 3 1 27
Si2H6 DISILANE 1590-87-0 62.219 Not Available
Si2H5Cl DISILANYL CHLORIDE VMG-31 96.663 Not Available
Si2OH6 DISILOXANE 13597-73-4 78.218 Not Available
C8H18O2 DI-t-BUTYL PEROXIDE 110-05-4 146.230 Not Available
C8H18O DI-tert-BUTYL ETHER 6163-66-2 130.230 Not Available
C4H6O DIVINYL ETHER 109-93-3 70.091 Not Available
C10H16 D-LIMONENE 5989-27-5 136.237 2 1 3 2 1 3 1 7 1 8
CH4O D-METHANOL 67-56-1 32.042 1 16
C3H6O2 D-METHYL ACETATE 79-20-9 74.079 1 1 1 22
C7H16 D-n-HEPTANE 142-82-5 100.204 2 1 5 2
C12H36O4Si5 DODECAMETHYLPENTASILOXANE 141-63-9 384.843 Undefined
C12H27N DODECYLAMINE 124-22-1 185.353 1 1 10 2 1 30
C14H30S DODECYL-ETHYL-SULFIDE 2851834 230.451 2 1 11 2 1 103
C13H28S DODECYL-METHYL-SULFIDE 3698893 216.424 1 1 11 2 1 102
C15H32S DODECYL-PROPYL-SULFIDE 66271827 244.478 2 1 12 2 1 103
C4H10O D-tert-BUTANOL 75-65-0 74.123 3 1 1 4 1 15
C4H8O D-TETRAHYDROFURAN 109-99-9 72.107 3 2 1 28
C7H8 D-TOLUENE 108-88-3 92.141 5 10 1 12
H2O D-WATER 7732-18-5 18.015 1 17
C6H11NO epsilon-CAPROLACTAM 105-60-2 113.159 Not Available
C6H10O2 epsilon-CAPROLACTONE 502-44-3 114.144 Not Available

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 139

C2H6 ETHANE 74-84-0 30.070 2 1
C2H6O ETHANOL 64-17-5 46.069 1 1 1 2 1 15
C4H8O2 ETHYL ACETATE 141-78-6 88.106 1 1 1 2 1 22
C5H8O2 ETHYL ACRYLATE 140-88-5 100.117 1 1 1 2 1 5 1 41
C9H10O2 ETHYL BENZOATE 93-89-0 150.177 Not Available
C2H5Cl ETHYL CHLORIDE 75-00-3 64.514 1 1 1 45
C3H5ClO2 ETHYL CHLOROFORMATE 541-41-3 108.524 Not Available
C5H7NO2 ETHYL CYANOACETATE 105-56-6 113.116 Not Available
C2H5F ETHYL FLUORIDE 353-36-6 48.060 Not Available
C3H6O2 ETHYL FORMATE 109-94-4 74.079 1 1 1 2 1 24
C2H5I ETHYL IODIDE 75-03-6 155.966 1 1 1 2 1 64
C6H12O2 ETHYL ISOBUTYRATE 97-62-1 116.160 Not Available
C6H12O ETHYL ISOPROPYL KETONE 565-69-5 100.161 3 1 1 3 1 20
C7H14O2 ETHYL ISOVALERATE 108-64-5 130.187 3 1 1 2 1 3 1 23
C5H10O3 ETHYL LACTATE 97-64-3 118.133 1 1 1 3 1 15 1 23 1 1
C2H6S ETHYL MERCAPTAN 75-08-1 62.136 1 1 1 61
C6H10O2 ETHYL METHACRYLATE 97-63-2 114.144 2 1 1 2 1 7 1 41
C6H12O2 ETHYL n-BUTYRATE 105-54-4 116.160 2 1 2 2 1 23
C5H10O2 ETHYL PROPIONATE 105-37-3 102.133 2 1 1 2 1 23
C5H12O ETHYL PROPYL ETHER 628-32-0 88.150 2 1 2 2 1 26
C9H10O3 ETHYL VANILLIN 121-32-4 166.177 Not Available
C4H8O ETHYL VINYL ETHER 109-92-2 72.107 1 1 1 5 1 26
C7H14O3 ETHYL-3-ETHOXYPROPIONATE 763-69-9 146.186 2 1 2 2 1 23 1 26
C6H10O3 ETHYLACETOACETATE 141-97-9 130.144 1 1 1 2 1 19 1 23
C4H6 ETHYLACETYLENE 107-00-6 54.092 1 1 1 2 1 66
C5H12O2 ETHYLAL 462-95-3 104.149 Undefined
C2H7N ETHYLAMINE 75-04-7 45.084 1 1 1 30
C8H10 ETHYLBENZENE 100-41-4 106.167 1 1 5 10 1 12
C8H16 ETHYLCYCLOHEXANE 1678-91-7 112.215 1 1 6 2 1 3
C7H14 ETHYLCYCLOPENTANE 1640-89-7 98.188 1 1 5 2 1 3
C2H4 ETHYLENE 74-85-1 28.054 2 2
C3H4O3 ETHYLENE CARBONATE 96-49-1 88.063 Not Available
C2H6O2 ETHYLENE GLYCOL 107-21-1 62.068 1 63
C6H10O4 ETHYLENE GLYCOL DIACETATE 111-55-7 146.143 Not Available
C5H12O2 ETHYLENE GLYCOL MONOPROPYL ETHER 2807-30-9 104.149 Not Available

140 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C2H4O ETHYLENE OXIDE 75-21-8 44.053 1 2 1 26
C2H8N2 ETHYLENEDIAMINE 107-15-3 60.099 2 30
C2H5N ETHYLENEIMINE 151-56-4 43.068 Not Available
C19H40S ETHYL-HEPTADECYL-SULFIDE 66359408 300.585 2 1 16 2 1 103
C9H20S ETHYL-HEPTYL-SULFIDE 24768421 160.317 2 1 6 2 1 103
C18H38S ETHYL-HEXADECYL-SULFIDE VMG-13 286.558 2 1 15 2 1 103
C8H18S ETHYL-HEXYL-SULFIDE 7309446 146.290 2 1 5 2 1 103
C6H10O4 ETHYLIDENE DIACETATE 542-10-9 146.143 1 1 1 3 2 22
C3H8S ETHYL-METHYL-SULFIDE 624-89-5 76.156 2 1 1 103
C2H5NO3 ETHYL-NITRATE 625-58-1 91.066 Not Available
C11H24S ETHYL-NONYL-SULFIDE 59973089 188.371 2 1 8 2 1 103
C20H42S ETHYL-OCTADECYL-SULFIDE 41947846 314.612 2 1 17 2 1 103
C10H22S ETHYL-OCTYL-SULFIDE 3698940 174.344 2 1 7 2 1 103
C17H36S ETHYL-PENTADECYL-SULFIDE 64919206 272.531 2 1 14 2 1 103
C7H16S ETHYL-PENTYL-SULFIDE 26158996 132.263 2 1 4 2 1 103
C5H12S ETHYL-PROPYL-SULFIDE 4110-50-3 104.210 2 1 2 2 1 103
C16H34S ETHYL-TETRADECYL-SULFIDE 66271543 258.505 2 1 13 2 1 103
C15H32S ETHYL-TRIDECYL-SULFIDE 66271816 244.478 2 1 12 2 1 103
C13H28S ETHYL-UNDECYL-SULFIDE 66577308 216.424 2 1 10 2 1 103
C8H6 ETHYNYLBENZENE 536-74-3 102.135 5 10 1 11 1 66
Eu EUROPIUM 7440-53-1 151.965 Not Available
FeCl3 FERRIC CHLORIDE 7705-08-0 162.205 Not Available
FeCl2 FERROUS CHLORIDE 7758-94-3 126.752 Not Available
C16H10 FLUORANTHENE 206-44-0 202.255 10 10 6 11
C13H10 FLUORENE 86-73-7 166.222 1 2 8 10 2 11
F2 FLUORINE 7782-41-4 37.997 Not Available
F2O FLUORINE OXIDE 7783-41-7 53.996 Not Available
C6H5F FLUOROBENZENE 462-06-6 96.104 5 10 1 71
CH2O FORMALDEHYDE 50-00-0 30.026 Not Available
CH3NO FORMAMIDE 75-12-7 45.041 Not Available
C7H7NO FORMANILIDE 103-70-8 121.139 Not Available
CH2O2 FORMIC ACID 64-18-6 46.026 1 44
Fr FRANCIUM 7440-73-5 223.000 Not Available
C4H4O4 FUMARIC ACID 110-17-8 116.073 Not Available
C4H4O FURAN 110-00-9 68.075 Not Available

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 141

C5H4O2 FURFURAL 98-01-1 96.086 1 62
C5H6O2 FURFURYL ALCOHOL 98-00-0 98.101 Not Available
Gd GADOLINIUM 7440-54-2 157.250 Not Available
Ga GALLIUM 7440-55-3 69.723 Not Available
GaCl3 GALLIUM TRICHLORIDE 13450-90-3 176.081 Not Available
C4H6O2 gamma-BUTYROLACTONE 96-48-0 86.090 Not Available
C1OH16 gamma-TERPINENE 99-85-4 136.237 3 1 2 2 1 3 2 8
GeH4 GERMANE 7782652 76.642 Not Available
Ge GERMANIUM 7440-56-4 72.610 Not Available
GeBr4 GERMANIUM BROMIDE 13450925 392.226 Not Available
GeCl4 GERMANIUM CHLORIDE 10038989 214.421 Not Available
C5H8O4 GLUTARIC ACID 110-94-1 132.116 3 2 2 43
C5H6O3 GLUTARIC ANHYDRIDE 108-55-4 114.101 Not Available
C5H6N2 GLUTARONITRILE 544-13-8 94.116 1 2 2 42
C3H8O3 GLYCEROL 56-81-5 92.095 2 2 1 3 3 15
C9H14O6 GLYCERYL TRIACETATE 102-76-1 218.207 Not Available
Au GOLD 7440-57-5 196.967 Not Available
C7H8O2 GUAIACOL 90-05-1 124.139 Not Available
CH5N3 Guanidine 113008 59.071 Not Available
Hf HAFNIUM 7440-58-6 178.490 Not Available
C2HBrClF3 HALOTHANE 151-67-7 197.382 1 46 1 65 1 74
ND3 HEAVY AMMONIA 13550497 20.055 Not Available
He HELIUM-3 14762-55-1 3.016 Not Available
He HELIUM-4 7440-59-7 4.003 Not Available
C18H38S HEPTADECYL-METHYL-SULFIDE 62155117 286.558 1 1 16 2 1 102
C20H42S HEPTADECYL-PROPYL-SULFIDE VMG-15 314.612 2 1 17 2 1 103
C14H30S2 HEPTYL-DISULFIDE 10496169 262.511 2 1 10 2 2 103
C8H18S HEPTYL-METHYL-SULFIDE 20291616 146.290 1 1 6 2 1 102
C10H22S HEPTYL-PROPYL-SULFIDE 24768465 174.344 2 1 7 2 1 103
C14H30S HEPTYL-SULFIDE 629652 230.451 2 1 11 2 1 103
C4Cl6 HEXACHLORO-1,3-BUTADIENE 87-68-3 260.760 2 47 2 50
C6Cl6 HEXACHLOROBENZENE 118-74-1 284.782 6 54
C5Cl6 HEXACHLOROCYCLOPENTADIENE 77-47-4 272.771 Not Available
Si2Cl6 HEXACHLORODISILANE 13465775 268.887 Not Available
Si2OCl6 HEXACHLORODISILOXANE 14986211 284.887 Not Available

142 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C2Cl6 HEXACHLOROETHANE 67-72-1 236.738 2 52
C16H48O6Si7 HEXADECAMETHYLHEPTASILOXANE 541-01-5 533.152 Undefined
C17H36S HEXADECYL-METHYL-SULFIDE 27563684 272.531 1 1 15 2 1 102
C19H40S HEXADECYL-PROPYL-SULFIDE 66359419 300.585 2 1 16 2 1 103
C18H30 HEXAETHYLBENZENE 604-88-6 246.435 6 1 6 13
C3F6O HEXAFLUOROACETONE 684-16-2 166.023 Not Available
C6F6 HEXAFLUOROBENZENE 392-56-3 186.056 6 71
Si2F6 HEXAFLUORODISILANE 13830687 170.161 Not Available
C2F6 HEXAFLUOROETHANE 76-16-4 138.012 2 74
C3F6 HEXAFLUOROPROPYLENE 116-15-4 150.023 Not Available
C6H18N3OP HEXAMETHYL PHOSPHORAMIDE 680-31-9 179.202 Not Available
C12H18 HEXAMETHYLBENZENE 87-85-4 162.274 6 12
C6H18O3Si3 HEXAMETHYLCYCLOTRISILOXANE 541-05-9 222.464 6 1 3 84
C6H19NSi2 HEXAMETHYLDISILAZANE 999-97-3 161.395 Not Available
C6H18OSi2 HEXAMETHYLDISILOXANE 107-46-0 162.379 6 1 1 81 1 84
C6H16N2 HEXAMETHYLENEDIAMINE 124-09-4 116.207 4 2 2 30
C6H13N HEXAMETHYLENEIMINE 111-49-9 99.176 5 2 1 33
C6H12N4 HEXAMETHYLENETETRAMINE 100-97-0 140.188 Undefined
C6H11N HEXANENITRILE 628-73-9 97.160 1 1 3 2 1 42
C12H26S2 HEXYL-DISULFIDE 10496158 234.457 2 1 8 2 2 103
C6H14O2 HEXYLENE GLYCOL 107-41-5 118.176 Not Available
C7H16S HEXYL-METHYL-SULFIDE 20291-60-5 132.263 1 1 5 2 1 102
C9H20S HEXYL-PROPYL-SULFIDE 24768432 160.317 2 1 6 2 1 103
C12H26S HEXYL-SULFIDE 6294-31-1 202.397 2 1 9 2 1 103
C3H5NO HYDRACRYLONITRILE 109-78-4 71.079 1 2 1 15 1 42
N2H4 HYDRAZINE 302-01-2 32.045 Not Available
C12H12N2 HYDRAZOBENZENE 122-66-7 184.241 Not Available
H2 HYDROGEN 1333-74-0 2.016 Not Available
HBr HYDROGEN BROMIDE 10035-10-6 80.912 Not Available
HCl HYDROGEN CHLORIDE 7647-01-0 36.461 Not Available
CHN HYDROGEN CYANIDE 74-90-8 27.026 Not Available
H2S2 HYDROGEN DISULFIDE 13465071 66.148 Not Available
HF HYDROGEN FLUORIDE 7664-39-3 20.006 Not Available
HI HYDROGEN IODIDE 10034-85-2 127.912 Not Available
H2O2 HYDROGEN PEROXIDE 7722-84-1 34.015 Not Available

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 143

H2Se HYDROGEN SELENIDE 2148909 80.976 Not Available
H2S HYDROGEN SULFIDE 2148878 34.082 Not Available
H2Te HYDROGEN TELLURIDE 2148973 129.616 Not Available
C6H12O3 HYDROXYCAPROIC ACID 6064-63-7 132.159 5 2 1 15 1 43
NH3O HYDROXYLAMINE 7803-49-8 33.030 Not Available
C9H10 INDANE 496-11-7 118.178 1 2 4 10 2 13
C9H8 INDENE 95-13-6 116.163 1 6 4 10 1 11 1 13
In INDIUM 7440-74-6 114.818 Not Available
C8H7N INDOLE 120-72-9 117.150 Not Available
N.A. INERTSOLID VMG-1 -12321.000 Not Available
I2 IODINE 7553-56-2 253.809 Not Available
IF7 IODINE HEPTAFLUORIDE 16921963 259.893 Not Available
C6H5I IODOBENZENE 591-50-4 204.010 Not Available
SiH3I IODOSILANE 13598-42-0 158.014 Not Available
Ir IRIDIUM 7439-88-5 192.220 Not Available
Fe IRON 7439-89-6 55.847 Not Available
FeC5O5 IRON PENTACARBONYL 13463406 195.899 Not Available
C4H10 ISOBUTANE 75-28-5 58.123 3 1 1 3
C4H10O ISOBUTANOL 78-83-1 74.123 3 1 1 3 1 15
C4H8 ISOBUTENE 115-11-7 56.107 2 1 1 5
C6H12O2 ISOBUTYL ACETATE 110-19-0 116.160 2 1 1 2 1 3 1 22
C7H12O2 ISOBUTYL ACRYLATE 106-63-8 128.171 2 1 1 2 1 3 1 5 1 41
C4H9Cl ISOBUTYL CHLORIDE 513-36-0 92.568 Undefined
C5H10O2 ISOBUTYL FORMATE 542-55-2 102.133 2 1 1 2 1 3 1 24
C8H16O2 ISOBUTYL ISOBUTYRATE 97-85-8 144.214 Not Available
C4H10S ISOBUTYL MERCAPTAN 513-44-0 90.189 2 1 1 3 1 61
C4H11N ISOBUTYLAMINE 78-81-9 73.138 2 1 1 3 1 30
C10H14 ISOBUTYLBENZENE 538-93-2 134.221 2 1 1 3 5 10 1 13
C4H8O ISOBUTYRALDEHYDE 78-84-2 72.107 2 1 1 3 1 21
C4H8O2 ISOBUTYRIC ACID 79-31-2 88.106 2 1 1 3 1 43
C4H7N ISOBUTYRONITRILE 78-82-0 69.106 Not Available
CHNO Isocyanic Acid 75-13-8 43.020 Not Available
C3H3N3O3 Isocyanuric Acid 504-19-8 129.070 Not Available
C10H22O ISODECANOL 55505-26-5 158.284 2 1 7 2 1 3 1 15
C5H12 ISOPENTANE 78-78-4 72.150 3 1 1 2 1 3

144 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C7H14O2 ISOPENTYL ACETATE 123-92-2 130.187 2 1 2 2 1 3 1 22
C10H20O2 ISOPENTYL ISOVALERATE 659-70-1 172.268 4 1 2 2 2 3 1 23
C9H14O ISOPHORONE 78-59-1 138.210 Not Available
C8H6O4 ISOPHTHALIC ACID 121-91-5 166.133 Not Available
C8H4Cl2O2 ISOPHTHALOYL CHLORIDE 99-63-8 203.024 Not Available
C5H8 ISOPRENE 78-79-5 68.118 1 1 1 5 1 7
C3H8O ISOPROPANOL 67-63-0 60.096 2 1 1 3 1 15
C5H10O2 ISOPROPYL ACETATE 108-21-4 102.133 2 1 1 3 1 22
C3H7Cl ISOPROPYL CHLORIDE 75-29-6 78.541 2 1 1 46
C3H7I ISOPROPYL IODIDE 75-30-9 169.993 2 1 1 3 1 64
C3H8S ISOPROPYL MERCAPTAN 75-33-2 76.163 Not Available
C3H9N ISOPROPYLAMINE 75-31-0 59.111 2 1 1 31
C9H18 ISOPROPYLCYCLOHEXANE 696-29-7 126.242 2 1 5 2 2 3
C4H10S ISOPROPYL-METHYL-SULFIDE 1551-21-9 90.183 3 1 1 104
C3H7NO3 ISOPROPYL-NITRATE 2902-96-7 105.093 Not Available
C6H14S ISOPROPYL-SULFIDE 625-80-9 118.237 4 1 1 3 1 104
C7H16O ISOPROPYL-TERT-BUTYL-ETHER 1860-27-1 116.203 5 1 1 4 1 27
C9H7N ISOQUINOLINE 119-65-3 129.161 Not Available
C5H10O2 ISOVALERIC ACID 503-74-2 102.133 2 1 1 2 1 3 1 43
C5H6O4 ITACONIC ACID 97-65-4 130.100 1 2 1 7 2 43
C2H2O KETENE 463-51-4 42.037 Not Available
Kr KRYPTON 7439-90-9 83.800 Not Available
C3H6O3 LACTIC ACID 598-82-3 90.079 1 1 1 3 1 15 1 43
C3H5NO LACTONITRILE 78-97-7 71.079 Not Available
La LANTHANUM 7439-91-0 138.906 Not Available
Pb LEAD 7439-92-1 207.200 Not Available
PbBr2 LEAD BROMIDE 10031-22-8 367.008 Not Available
PbCl2 LEAD CHLORIDE 7758-95-4 278.105 Not Available
PbF2 LEAD FLUORIDE 7783-46-2 245.197 Not Available
PbI2 LEAD IODIDE 10101-63-0 461.009 Not Available
PbO LEAD OXIDE 1317-36-8 223.199 Not Available
PbS LEAD SULFIDE 1314-87-0 239.266 Not Available
C5H8O3 LEVULINIC ACID 123-76-2 116.117 2 2 1 19 1 43
C5H9NO4 L-GLUTAMIC ACID 56-86-0 147.131 2 2 1 31 2 43
C18H32O2 LINOLEIC ACID 60-33-3 280.451 1 1 12 2 2 6 1 43

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 145

Li LITHIUM 7439-93-2 6.941 Not Available
LiBr LITHIUM BROMIDE 7550-35-8 86.845 Not Available
LiCl LITHIUM CHLORIDE 7447-41-8 42.394 Not Available
LiF LITHIUM FLUORIDE 7789-24-4 25.939 Not Available
LiI LITHIUM IODIDE 10377-51-2 133.845 Not Available
Lu LUTECIUM 7439943 174.967 Not Available
C6H14N2O2 LYSINE 56-87-1 146.189 3 2 1 30 1 31 1 43
Mg MAGNESIUM 7439-95-4 24.305 Not Available
MgCl2 MAGNESIUM CHLORIDE 7786-30-3 95.210 Not Available
MgO MAGNESIUM OXIDE 1309-48-4 40.304 Not Available
C4H4O4 MALEIC ACID 110-16-7 116.073 Not Available
C4H2O3 MALEIC ANHYDRIDE 108-31-6 98.058 Not Available
C4H6O5 MALIC ACID 617-48-1 134.089 1 2 1 3 1 15 2 43
C3H2N2 MALONONITRILE 109-77-3 66.062 Not Available
Mn MANGANESE 7439-96-5 54.938 Not Available
MnCl2 MANGANESE CHLORIDE 2145076 125.843 Not Available
C6H6ClN m-CHLOROANILINE 108-42-9 127.573 4 10 1 37 1 54
C7H4Cl2O m-CHLOROBENZOYL CHLORIDE 618-46-2 175.014 Not Available
C6H4ClNO2 m-CHLORONITROBENZENE 121-73-3 157.556 4 10 1 54 1 58
C6H5ClO m-CHLOROPHENOL 108-43-0 128.558 4 10 1 18 1 54
C7H8O m-CRESOL 108-39-4 108.140 Not Available
C10H14 m-CYMENE 535-77-3 134.221 2 1 4 10 1 12 1 14
C6H4Br2 m-DIBROMOBENZENE 108-36-1 235.906 Not Available
C6H4Cl2 m-DICHLOROBENZENE 541-73-1 147.003 4 10 2 54
C10H14 m-DIETHYLBENZENE 141-93-5 134.221 2 1 4 10 2 13
C6H4F2 m-DIFLUOROBENZENE 372-18-9 114.094 4 10 2 71
C12H18 m-DIISOPROPYLBENZENE 99-62-7 162.275 4 1 4 10 2 14
C6H4N2O4 m-DINITROBENZENE 99-65-0 168.109 4 10 2 58
C10H10 m-DIVINYLBENZENE 108-57-6 130.189 2 5 4 10 2 11
C6H9N11 Melam VMG-33 235.160 Undefined
C3H6N6 MELAMINE 108-78-1 126.121 Not Available
HgBr2 MERCURIC BROMIDE 7789-47-1 360.398 Not Available
HgCl2 MERCURIC CHLORIDE 7487-94-7 271.495 Not Available
HgI2 MERCURIC IODIDE 7774-29-0 454.399 Not Available
Hg MERCURY 7439-97-6 200.590 Not Available

146 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C6H10O MESITYL OXIDE 141-79-7 98.145 2 1 1 8 1 19
C9H12 MESITYLENE 108-67-8 120.194 3 10 3 12
C4H6O METHACROLEIN 78-85-3 70.091 1 1 1 7 1 21
C4H6O2 METHACRYLIC ACID 79-41-4 86.090 1 1 1 7 1 43
C4H5N METHACRYLONITRILE 126-98-7 67.090 Not Available
CH4 METHANE 74-82-8 16.043 Not Available
CH4O3S METHANESULFONIC ACID 75-75-2 96.107 Not Available
CH4O METHANOL 67-56-1 32.042 1 16
C3H6O3 METHOXYACETIC ACID 625-45-6 90.079 1 1 1 25 1 43
C3H6O2 METHYL ACETATE 79-20-9 74.079 1 1 1 22
C5H8O3 METHYL ACETOACETATE 105-45-3 116.117 1 1 1 19 1 23
C4H6O2 METHYL ACRYLATE 96-33-3 86.090 1 1 1 5 1 77
C8H8O2 METHYL BENZOATE 93-58-3 136.150 1 1 5 10 1 11 1 23
CH3Br METHYL BROMIDE 74-83-9 94.939 1 1 1 65
CH3Cl METHYL CHLORIDE 74-87-3 50.488 Not Available
C3H5ClO2 METHYL CHLOROACETATE 96-34-4 108.524 1 22 1 45
C2H3ClO2 METHYL CHLOROFORMATE 79-22-1 94.497 Not Available
CH5ClSi METHYL CHLOROSILANE 993-00-0 80.589 Not Available
C4H5NO2 METHYL CYANOACETATE 105-34-0 99.089 Not Available
C11H22O2 METHYL DECANOATE 110-42-9 186.294 Undefined
CH4Cl2Si METHYL DICHLOROSILANE 75-54-7 115.034 Not Available
C5H13NO2 METHYL DIETHANOLAMINE 105-59-9 119.164 Not Available
C13H26O2 METHYL DODECANOATE 111-82-0 214.348 2 1 9 2 1 23
C3H8O METHYL ETHYL ETHER 540-67-0 60.096 1 1 1 2 1 25
C4H8O METHYL ETHYL KETONE 78-93-3 72.107 1 1 1 2 1 19
CH3F METHYL FLUORIDE 593-53-3 34.033 Not Available
C2H4O2 METHYL FORMATE 107-31-3 60.053 1 1 1 24
CH3I METHYL IODIDE 74-88-4 141.939 1 1 1 64
C5H120 METHYL ISOBUTYL ETHER 625-44-5 88.150 2 1 1 2 1 3 1 25
C6H12O METHYL ISOBUTYL KETONE 108-10-1 100.161 2 1 1 2 1 3 1 19
C2H3NO METHYL ISOCYANATE 624-83-9 57.052 Not Available
C5H8O METHYL ISOPROPENYL KETONE 814-78-8 84.118 1 1 1 7 1 19
C4H10O METHYL ISOPROPYL ETHER 598-53-8 74.123 2 1 1 3 1 25
C5H10O METHYL ISOPROPYL KETONE 563-80-4 86.134 2 1 1 3 1 19
CH4S METHYL MERCAPTAN 74-93-1 48.109 1 60

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 147

C5H8O2 METHYL METHACRYLATE 80-62-6 100.117 2 1 1 7 1 41
C5H12O METHYL n-BUTYL ETHER 628-28-4 88.150 Undefined
C5H10O2 METHYL n-BUTYRATE 623-42-7 102.133 2 1 1 2 1 23
C6H14O METHYL n-PENTYL ETHER 628-80-8 102.177 Undefined
C19H36O2 METHYL OLEATE 112-62-9 296.494 2 1 13 2 1 6 1 23
C4H8O2 METHYL PROPIONATE 554-12-1 88.106 2 1 1 23
C8H8O3 METHYL SALICYLATE 119-36-8 152.150 Not Available
C5H12O METHYL sec-BUTYL ETHER 6795-87-5 88.150 2 1 1 2 1 3 1 25
CH6Si METHYL SILANE 992-94-9 46.144 1 1 1 78
C5H12O METHYL tert-BUTYL ETHER 1634-04-4 88.150 3 1 1 4 1 25
C6H14O METHYL tert-PENTYL ETHER 994-05-8 102.177 3 1 1 2 1 4 1 25
CH3Cl3Si METHYL TRICHLOROSILANE 75-79-6 149.478 Not Available
C3H6O METHYL VINYL ETHER 107-25-5 58.080 1 5 1 25
C3H4 METHYLACETYLENE 74-99-7 40.065 1 1 1 66
C3H8O2 METHYLAL 109-87-5 76.095 1 2 2 25
CH5N METHYLAMINE 74-89-5 31.057 1 29
C7H14 METHYLCYCLOHEXANE 108-87-2 98.188 1 1 5 2 1 3
C6H8 METHYLCYCLOPENTADIENE 26519-91-5 80.130 1 1 1 2 2 6
C6H12 METHYLCYCLOPENTANE 96-37-7 84.161 1 1 4 2 1 3
C3H9NO METHYLETHANOLAMINE 109-83-1 75.111 2 2 1 15 1 32
C6H8N2 METHYLGLUTARONITRILE 4553-62-2 108.143 1 1 1 3 2 42
CH3NO3 METHYL-NITRATE 598-58-3 77.040 Not Available
CH3NO2 METHYL-NITRITE 624-91-9 61.040 Not Available
C20H42S METHYL-NONADECYL-SULFIDE 62155128 314.612 1 1 18 2 1 102
C10H22S METHYL-NONYL-SULFIDE 59973078 174.344 1 1 8 2 1 102
C19H40S METHYL-OCTADECYL-SULFIDE 40289983 300.585 1 1 17 2 1 102
C9H20S METHYL-OCTYL-SULFIDE 3698951 160.317 1 1 7 2 1 102
C16H34S METHYL-PENTADECYL-SULFIDE 62155106 258.505 1 1 14 2 1 102
C6H14S METHYL-PENTYL-SULFIDE 1741-83-9 118.237 1 1 4 2 1 102
C8H10O m-ETHYLPHENOL 620-17-7 122.167 1 1 4 10 1 13 1 18
C4H10O METHYL-PROPYL-ETHER 557-17-5 74.122 1 1 2 2 1 25
C4H10S METHYL-PROPYL-SULFIDE 3877-15-4 90.183 1 1 2 2 1 102
C15H32S METHYL-TETRADECYL-SULFIDE 7289454 244.478 1 1 13 2 1 102
C9H12 m-ETHYLTOLUENE 620-14-4 120.194 1 1 4 10 1 12 1 13
C14H30S METHYL-TRIDECYL-SULFIDE VMG-6 230.451 1 1 12 2 1 102

148 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C12H26S METHYL-UNDECYL-SULFIDE 10059-13-9 202.397 1 1 10 2 1 102
C9H10 m-METHYLSTYRENE 100-80-1 118.178 1 5 4 10 1 11 1 12
C6H6N2O2 m-NITROANILINE 99-09-2 138.126 4 10 1 37 1 58
C7H7NO2 m-NITROTOLUENE 99-08-1 137.138 4 10 1 12 1 58
Mo MOLYBDENUM 7439-98-7 95.940 Not Available
MoF6 MOLYBDENUM FLUORIDE 7783-77-9 209.930 Not Available
MoO3 MOLYBDENUM OXIDE 1313-27-5 143.938 Not Available
SiH3Br MONOBROMOSILANE 13465-73-1 111.013 Not Available
C6H5Cl MONOCHLOROBENZENE 108-90-7 112.558 5 10 1 54
SiH3Cl MONOCHLOROSILANE 13465-78-6 66.562 Not Available
C2H7NO MONOETHANOLAMINE 141-43-5 61.084 1 2 1 15 1 30
SiH3F MONOFLUOROSILANE 13537-33-2 50.108 Not Available
C4H9NO MORPHOLINE 110-91-8 87.122 1 105
C6H8N2 m-PHENYLENEDIAMINE 108-45-2 108.143 4 10 2 37
C18H14 m-TERPHENYL 92-06-8 230.309 14 10 4 11
C7H9N m-TOLUIDINE 108-44-1 107.155 4 10 1 12 1 37
C8H10 m-XYLENE 108-38-3 106.167 4 10 2 12
C10H15N N,N-DIETYHLANILINE 91-66-7 149.236 Not Available
C4H9NO N,N-DIMETHYLACETAMIDE 127-19-5 87.122 Not Available
C8H11N N,N-DIMETHYLANILINE 121-69-7 121.182 Not Available
C3H7NO N,N-DIMETHYLFORMAMIDE 68-12-2 73.095 Not Available
C18H16N2 N,Np-DIPHENYL-p-PHENYLENEDIAMINE 74-31-7 260.339 Not Available
C4H12N2O N-AMINOETHYL ETHANOLAMINE 111-41-1 104.152 2 2 1 15 1 30 1 33
C6H15N3 N-AMINOETHYL PIPERAZINE 140-31-8 129.205 Not Available
C10H8 NAPHTHALENE 91-20-3 128.174 8 10 2 11
C4H10 n-BUTANE 106-97-8 58.123 2 1 2 2
C4H10O n-BUTANOL 71-36-3 74.123 1 1 3 2 1 15
C6H12O2 n-BUTYL ACETATE 123-86-4 116.160 1 1 3 2 1 22
C7H12O2 n-BUTYL ACRYLATE 141-32-2 128.171 1 1 3 2 1 5 1 41
C11H14O2 n-BUTYL BENZOATE 136-60-7 178.231 Not Available
C4H9Cl n-BUTYL CHLORIDE 109-69-3 92.568 1 1 2 2 1 45
C6H14O n-BUTYL ETHYL ETHER 628-81-9 102.177 2 1 3 2 1 26
C5H10O2 n-BUTYL FORMATE 592-84-7 102.133 1 1 3 2 1 24
C5H9NO n-BUTYL ISOCYANATE 111-36-4 99.133 Not Available
C4H10S n-BUTYL MERCAPTAN 109-79-5 90.189 1 1 2 2 1 61

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 149

C8H14O2 n-BUTYL METHACRYLATE 97-88-1 142.198 2 1 3 2 1 7 1 41
C8H16O2 n-BUTYL n-BUTYRATE 109-21-7 144.214 2 1 4 2 1 23
C13H26O2 n-BUTYL NONANOATE 50623-57-9 214.348 2 1 9 2 1 23
C7H14O2 n-BUTYL PROPIONATE 590-01-2 130.187 2 1 3 2 1 23
C22H44O2 n-BUTYL STEARATE 123-95-5 340.590 2 1 18 2 1 23
C9H18O2 n-BUTYL VALERATE 591-68-4 158.241 2 1 5 2 1 23
C4H11N n-BUTYLAMINE 109-73-9 73.138 1 1 2 2 1 30
C10H14 n-BUTYLBENZENE 104-51-8 134.221 1 1 2 2 5 10 1 13
C10H20 n-BUTYLCYCLOHEXANE 1678-93-9 140.269 1 1 8 2 1 3
C4H8O n-BUTYRALDEHYDE 123-72-8 72.107 1 1 2 2 1 21
C4H8O2 n-BUTYRIC ACID 107-92-6 88.106 1 1 2 2 1 43
C4H7N n-BUTYRONITRILE 109-74-0 69.106 1 1 2 2 1 42
C10H22 n-DECANE 124-18-5 142.285 2 1 8 2
C10H20O2 n-DECANOIC ACID 334-48-5 172.268 1 1 8 2 1 43
C10H22S n-DECYL MERCAPTAN 143-10-2 174.351 1 1 8 2 1 61
C10H23N n-DECYLAMINE 2016-57-1 157.299 1 1 8 2 1 30
C16H26 n-DECYLBENZENE 104-72-3 218.382 1 1 8 2 5 10 1 13
C16H32 n-DECYLCYCLOHEXANE 1795-16-0 224.430 1 1 14 2 1 3
C22H46 n-DOCOSANE 629-97-0 310.607 Undefined
C12H26 n-DODECANE 112-40-3 170.338 2 1 10 2
C12H24O2 n-DODECANOIC ACID 143-07-7 200.321 1 1 10 2 1 43
C12H26S n-DODECYL MERCAPTAN 112-55-0 202.404 1 1 10 2 1 61
C18H30 n-DODECYLBENZENE 123-01-3 246.436 1 1 10 2 5 10 1 13
C32H66 n-DOTRIACONTANE 544-85-4 450.876 Undefined
C20H42 n-EICOSANE 112-95-8 282.553 2 1 18 2
C20H40O2 n-EICOSANIC ACID 506-30-9 312.536 Undefined
Nd NEODYMIUM 7440-00-8 144.240 Not Available
Ne NEON 2023453 20.180 Not Available
C5H12 NEOPENTANE 463-82-1 72.150 4 1 1 4
C5H10O2 NEOPENTANOIC ACID 75-98-9 102.133 Undefined
C5H12O2 NEOPENTYL GLYCOL 126-30-7 104.149 Not Available
Np NEPTUNIUM 7439-99-8 237.000 Not Available
C8H11N N-ETHYLANILINE 103-69-5 121.182 Undefined
C21H44 n-HENEICOSANE 629-94-7 296.580 Undefined
C17H36 n-HEPTADECANE 629-78-7 240.473 2 1 15 2

150 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C7H16 n-HEPTANE 142-82-5 100.204 2 1 5 2
C7H14O2 n-HEPTANOIC ACID 111-14-8 130.187 1 1 5 2 1 43
C7H16S n-HEPTYL MERCAPTAN 1639-09-4 132.270 1 1 5 2 1 61
C13H20 n-HEPTYLBENZENE 1078-71-3 176.302 1 1 5 2 5 10 1 13
C26H54 n-HEXACOSANE 630-01-3 366.715 Undefined
C16H34 n-HEXADECANE 544-76-3 226.446 2 1 14 2
C16H32O2 n-HEXADECANOIC ACID 57-10-3 256.429 1 1 14 2 1 43
C6H14 n-HEXANE 110-54-3 86.177 2 1 4 2
C6H12O2 n-HEXANOIC ACID 142-62-1 116.160 1 1 4 2 1 43
C36H74 n-HEXATRIACONTANE 630-06-8 506.984 Undefined
C8H16O2 n-HEXYL ACETATE 142-92-7 144.214 1 1 5 2 1 22
C6H15N n-HEXYLAMINE 111-26-2 101.192 1 1 4 2 1 30
C12H18 n-HEXYLBENZENE 1077-16-3 162.275 1 1 4 2 5 10 1 13
C6H14S n-HEXYLMERCAPTAN 111-31-9 118.243 1 1 4 2 1 61
Ni NICKEL 7440-02-0 58.693 Not Available
NiC4O4 NICKEL CARBONYL 13463393 170.735 Not Available
NiF2 NICKEL FLUORIDE 10028-18-9 96.690 Not Available
Nb NIOBIUM 2023505 92.906 Not Available
HNO3 NITRIC ACID 7697-37-2 63.013 Not Available
FALSE NITRIC OXIDE 10102-43-9 30.006 Not Available
C6H5NO2 NITROBENZENE 98-95-3 123.111 5 10 1 58
C2H5NO2 NITROETHANE 79-24-3 75.067 1 1 1 56
N2 NITROGEN 7727-37-9 28.013 Not Available
NO2 NITROGEN DIOXIDE 10102-44-0 46.006 Not Available
N2O5 NITROGEN PENTOXIDE 10102-03-1 108.010 Not Available
N2O4 NITROGEN TETRAOXIDE 10544-72-6 92.011 Not Available
NCl3 NITROGEN TRICHLORIDE 10025-85-1 120.365 Not Available
NF3 NITROGEN TRIFLUORIDE 7783-54-2 71.002 Not Available
N2O3 NITROGEN TRIOXIDE 10544-73-7 76.012 Not Available
C3H5N3O9 NITROGLYCERINE 55-63-0 227.088 Not Available
CH3NO2 NITROMETHANE 75-52-5 61.040 1 55
NOCl NITROSYL CHLORIDE 2696-92-6 65.459 Not Available
NOF NITROSYL FLUORIDE 7789-25-5 49.005 Not Available
N2O NITROUS OXIDE 10024-97-2 44.013 Not Available
C5H9NO N-METHYL-2-PYRROLIDONE 872-50-4 99.133 1 85

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 151

C3H7NO N-METHYLACETAMIDE 79-16-3 73.095 1 1 1 95
C7H9N N-METHYLANILINE 100-61-8 107.155 Not Available
C7H15N N-METHYLCYCLOHEXYLAMINE 100-60-7 113.203 Not Available
C2H5NO N-METHYLFORMAMIDE 123-39-7 59.068 1 3 1 95
C5H7N N-METHYLPYRROLE 96-54-8 81.117 Not Available
C5H11N N-METHYLPYRROLIDINE 120-94-5 85.149 Not Available
C5H9NS N-METHYLTHIOPYRROLIDONE 10441-57-3 115.199 Undefined
C19H40 n-NONADECANE 629-92-5 268.527 2 1 17 2
C9H20 n-NONANE 111-84-2 128.258 2 1 7 2
C9H18O2 n-NONANOIC ACID 112-05-0 158.241 1 1 7 2 1 43
C9H20S n-NONYL MERCAPTAN 1455-21-6 160.324 1 1 7 2 1 61
C9H21N n-NONYLAMINE 112-20-9 143.272 1 1 7 2 1 30
C15H24 n-NONYLBENZENE 1081-77-2 204.356 1 1 7 2 5 10 1 13
C28H58 n-OCTACOSANE 630-02-4 394.769 Undefined
C18H38 n-OCTADECANE 593-45-3 254.500 2 1 16 2
C8H18 n-OCTANE 111-65-9 114.231 2 1 6 2
C8H16O2 n-OCTANOIC ACID 124-07-2 144.214 1 1 6 2 1 43
C9H18O2 n-OCTYL FORMATE 112-32-3 158.241 1 1 7 2 1 24
C8H18S n-OCTYL MERCAPTAN 111-88-6 146.297 1 1 6 2 1 61
C8H19N n-OCTYLAMINE 111-86-4 129.246 1 1 6 2 1 30
C14H22 n-OCTYLBENZENE 2189-60-8 190.329 1 1 6 2 5 10 1 13
C19H38O2 NONADECANOIC ACID 646-30-0 298.510 1 1 17 2 1 43
C18H38S2 NONYL-DISULFIDE 4485772 318.618 2 1 14 2 2 103
C15H24O NONYLPHENOL 25154-52-3 220.355 1 1 7 2 4 10 1 13 1 18
C12H26S NONYL-PROPYL-SULFIDE 62103666 202.397 2 1 9 2 1 103
C18H38S NONYL-SULFIDE 929986 286.558 2 1 15 2 1 103
C15H32 n-PENTADECANE 629-62-9 212.419 2 1 13 2
C5H12 n-PENTANE 109-66-0 72.150 2 1 3 2
C7H14O2 n-PENTYL ACETATE 628-63-7 130.187 1 1 4 2 1 22
C6H12O2 n-PENTYL FORMATE 638-49-3 116.160 1 1 4 2 1 24
C5H12S n-PENTYL MERCAPTAN 110-66-7 104.216 1 1 3 2 1 61
C5H13N n-PENTYLAMINE 110-58-7 87.165 1 1 3 2 1 30
C11H16 n-PENTYLBENZENE 538-68-1 148.248 1 1 3 2 5 10 1 13
C3H8O n-PROPANOL 71-23-8 60.096 1 1 2 2 1 15
C3H6O n-PROPIONALDEHYDE 123-38-6 58.080 1 1 1 2 1 21

152 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C5H10O2 n-PROPYL ACETATE 109-60-4 102.133 1 1 2 2 1 22
C6H10O2 n-PROPYL ACRYLATE 925-60-0 114.144 1 1 2 2 1 5 1 41
C3H7Cl n-PROPYL CHLORIDE 540-54-5 78.541 1 1 1 2 1 45
C4H8O2 n-PROPYL FORMATE 110-74-7 88.106 1 1 2 2 1 24
C3H7I n-PROPYL IODIDE 107-08-4 169.993 1 1 2 2 1 64
C7H12O2 n-PROPYL METHACRYLATE 2210-28-8 128.171 2 1 2 2 1 7 1 41
C7H14O2 n-PROPYL n-BUTYRATE 105-66-8 130.187 2 1 3 2 1 23
C6H12O2 n-PROPYL PROPIONATE 106-36-5 116.160 2 1 2 2 2 23
C3H9N n-PROPYLAMINE 107-10-8 59.111 1 1 1 2 1 30
C9H12 n-PROPYLBENZENE 103-65-1 120.194 1 1 1 2 5 10 1 13
C9H18 n-PROPYLCYCLOHEXANE 1678-92-8 126.242 1 1 7 2 1 3
C8H16 n-PROPYLCYCLOPENTANE 2040-96-2 112.215 1 1 6 2 1 3
C3H8S n-PROPYLMERCAPTAN 107-03-9 76.163 1 1 1 2 1 61
C24H50 n-TETRACOSANE 646-31-1 338.661 Undefined
C14H30 n-TETRADECANE 629-59-4 198.392 2 1 12 2
C14H28O2 n-TETRADECANOIC ACID 544-63-8 228.375 1 1 12 2 1 43
C20H34 n-TETRADECYLBENZENE 1459-10-5 274.490 Undefined
C30H62 n-TRIACONTANE 638-68-6 422.822 Undefined
C23H48 n-TRICOSANE 638-67-5 324.634 Undefined
C13H28 n-TRIDECANE 629-50-5 184.365 2 1 11 2
C19H32 n-TRIDECYLBENZENE 123-02-4 260.463 1 1 11 2 5 10 1 13
C11H24 n-UNDECANE 1120-21-4 156.312 2 1 9 2
C17H28 n-UNDECYLBENZENE 6742-54-7 232.409 1 1 9 2 5 10 1 13
C6H6ClN o-CHLOROANILINE 95-51-2 127.573 4 10 1 37 1 54
C7H5ClO2 o-CHLOROBENZOIC ACID 118-91-2 156.568 Not Available
C6H4ClNO2 o-CHLORONITROBENZENE 88-73-3 157.556 4 10 1 54 1 58
C6H5ClO o-CHLOROPHENOL 95-57-8 128.558 4 10 1 18 1 54
C7H7Cl o-CHLOROTOLUENE 95-49-8 126.585 4 10 1 12 1 54
C7H8O o-CRESOL 95-48-7 108.140 Not Available
Si3Cl8 OCTACHLOROTRISILANE 13596231 367.878 Not Available
C18H54O7Si8 OCTADECAMETHYLOCTASILOXANE 556-69-4 607.307 Undefined
C4F8 OCTAFLUORO-2-BUTENE 360-89-4 200.031 2 74 2 76
C4F8 OCTAFLUOROCYCLOBUTANE 115-25-3 200.031 Not Available
C3F8 OCTAFLUOROPROPANE 76-19-7 188.020 2 74 1 75
C8H24O4Si4 OCTAMETHYLCYCLOTETRASILOXANE 556-67-2 296.618 8 1 1 84

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 153

C8H24O2Si3 OCTAMETHYLTRISILOXANE 107-51-7 236.534 Undefined
C16H34S2 OCTYL-DISULFIDE 822275 290.565 2 1 12 2 2 103
C11H24S OCTYL-PROPYL-SULFIDE 3698939 188.371 2 1 8 2 1 103
C16H34S OCTYL-SULFIDE 2690086 258.505 2 1 13 2 1 103
C10H14 o-CYMENE 527-84-4 134.221 2 1 4 10 1 12 1 14
C6H4Cl2 o-DICHLOROBENZENE 95-50-1 147.003 4 10 2 54
C10H14 o-DIETHYLBENZENE 135-01-3 134.221 2 1 4 10 2 13
C6H4F2 o-DIFLUOROBENZENE 367-11-3 114.094 4 10 2 71
C6H4N2O4 o-DINITROBENZENE 528-29-0 168.109 4 10 2 58
C8H11N o-ETHYLANILINE 578-54-1 121.182 1 1 4 10 1 13 1 37
C8H10O o-ETHYLPHENOL 90-00-6 122.167 Undefined
C9H12 o-ETHYLTOLUENE 611-14-3 120.194 1 1 4 10 1 12 1 13
C18H34O2 OLEIC ACID 112-80-1 282.467 1 1 14 2 1 6 1 43
C9H10 o-METHYLSTYRENE 611-15-4 118.178 1 5 4 10 1 11 1 12
C6H6N2O2 o-NITROANILINE 88-74-4 138.126 4 10 1 37 1 58
C7H7NO3 o-NITROANISOLE 91-23-6 153.138 Not Available
C7H7NO2 o-NITROTOLUENE 88-72-2 137.138 4 10 1 12 1 58
C6H8N2 o-PHENYLENEDIAMINE 95-54-5 108.143 4 10 2 37
Os OSMIUM 2023537 190.230 Not Available
OsOF5 OSMIUM OXIDE PENTAFLUORIDE VMG-24 301.221 Not Available
OsO4 OSMIUM TETROXIDE - WHITE 20816120 254.228 Not Available
OsO4 OSMIUM TETROXIDE - YELLOW 20816120 254.228 Not Available
C18H14 o-TERPHENYL 84-15-1 230.309 14 10 4 11
C8H8O2 o-TOLUIC ACID 118-90-1 136.150 Not Available
C7H9N o-TOLUIDINE 95-53-4 107.155 4 10 1 12 1 37
C2H2O4 OXALIC ACID 144-62-7 90.036 2 43
C3H3NO OXAZOLE 288-42-6 69.063 Not Available
O2 OXYGEN 7782-44-7 31.999 Not Available
C8H10 o-XYLENE 95-47-6 106.167 4 10 2 12
O3 OZONE 10028-15-6 47.998 Not Available
Pd PALLADIUM 2023568 106.420 Not Available
C12H11N3 p-AMINOAZOBENZENE 60-09-3 197.240 Not Available
C12H11N p-AMINODIPHENYL 92-67-1 169.226 9 10 1 11 1 37
C12H12N2 p-AMINODIPHENYLAMINE 101-54-2 184.241 8 10 2 11 2 37
C6H12O3 PARALDEHYDE 123-63-7 132.159 Not Available

154 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C7H7Br p-BROMOTOLUENE 106-38-7 171.037 Not Available
C6H6ClN p-CHLOROANILINE 106-47-8 127.573 4 10 1 37 1 54
C7H4ClF3 p-CHLOROBENZOTRIFLUORIDE 98-56-6 180.557 3 10 1 11 2 54 1 74
C6H4ClNO2 p-CHLORONITROBENZENE 100-00-5 157.556 4 10 1 54 1 58
C6H5ClO p-CHLOROPHENOL 106-48-9 128.558 4 10 1 18 1 54
C7H7Cl p-CHLOROTOLUENE 106-43-4 126.585 4 10 1 12 1 54
C7H8O p-CRESOL 106-44-5 108.140 Not Available
C15H16O p-CUMYLPHENOL 599-64-4 212.291 2 1 1 4 9 10 2 11 1 18
C10H14 p-CYMENE 99-87-6 134.221 2 1 4 10 1 12 1 14
C6H4Cl2 p-DICHLOROBENZENE 106-46-7 147.003 4 10 2 54
C10H14 p-DIETHYLBENZENE 105-05-5 134.221 2 1 4 10 2 13
C6H4F2 p-DIFLUOROBENZENE 540-36-3 114.094 4 10 2 71
C12H18 p-DIISOPROPYLBENZENE 100-18-5 162.275 4 1 4 10 2 14
C9H11NO p-DIMETHYLAMINOBENZALDEHYDE 100-10-7 149.192 Not Available
C6H4N2O4 p-DINITROBENZENE 100-25-4 168.109 4 10 2 58
B5H9 PENTABORANE 18433-84-6 63.126 Not Available
C2HCl5 PENTACHLOROETHANE 76-01-7 202.293 1 49 1 52
C15H30O2 PENTADECANOIC ACID 1002-84-2 242.402 1 1 13 2 1 43
C18H38S PENTADECYL-PROPYL-SULFIDE 66292328 286.558 2 1 15 2 1 103
C5H12O4 PENTAERYTHRITOL 115-77-5 136.148 Not Available
C5H8N4O12 PENTAERYTHRITOL TETRANITRATE 78-11-5 316.138 Not Available
C16H26 PENTAETHYLBENZENE 605-01-6 218.381 5 1 1 10 5 13
C2HF5 PENTAFLUOROETHANE 354-33-6 120.022 Not Available
C11H16 PENTAMETHYLBENZENE 700-12-9 148.248 Undefined
C11H22 PENTYLCYCLOHEXANE 4292-92-6 154.295 1 1 9 2 1 3
C10H22S2 PENTYL-DISULFIDE 112-51-6 206.404 2 1 6 2 2 103
C8H18S PENTYL-PROPYL-SULFIDE 42841805 146.290 2 1 5 2 1 103
C10H22S PENTYL-SULFIDE 872106 174.344 2 1 7 2 1 103
ClHO4 PERCHLORIC ACID 7601-90-3 100.458 Not Available
ClFO3 PERCHLORYL FLUORIDE 7616-94-6 102.449 Not Available
C8H10O p-ETHYLPHENOL 123-07-9 122.167 1 1 4 10 1 13 1 18
C9H12 p-ETHYLTOLUENE 622-96-8 120.194 1 1 4 10 1 12 1 13
C7H7F p-FLUOROTOLUENE 352-32-9 110.131 4 10 1 12 1 71
C6H12O3 PGMEA 108-65-6 132.159 1 22 1 3 2 1 1 26
C14H10 PHENANTHRENE 85-01-8 178.233 10 10 4 11

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 155

C8H10O PHENETOLE 103-73-1 122.167 Not Available
C6H6O PHENOL 108-95-2 94.113 5 10 1 18
C7H5NO PHENYL ISOCYANATE 103-71-9 119.123 Not Available
C6H6S PHENYL MERCAPTAN 108-98-5 110.180 Not Available
C6H8N2 PHENYLHYDRAZINE 100-63-0 108.143 Not Available
C6H5Cl3Si PHENYLTRICHLOROSILANE 98-13-5 211.549 Undefined
CCl2O PHOSGENE 75-44-5 98.916 Not Available
PH3 PHOSPHINE 7803-51-2 33.998 Not Available
PH4Br PHOSPHONIUM BROMIDE VMG-26 114.910 Not Available
PH4Cl PHOSPHONIUM CHLORIDE 24567-53-1 70.458 Not Available
PH4I PHOSPHONIUM IODIDE 12125096 161.910 Not Available
P PHOSPHORUS - WHITE 7723-14-0 30.974 Not Available
PCl2F3 PHOSPHORUS DICHLORIDE TRIFLUORIDE VMG-25 158.874 Not Available
POCl3 PHOSPHORUS OXYCHLORIDE 10025-87-3 153.331 Not Available
PCl5 PHOSPHORUS PENTACHLORIDE 10026-13-8 208.237 Not Available
P4S10 PHOSPHORUS PENTASULFIDE 1314-80-3 444.555 Not Available
PSBr3 PHOSPHORUS THIOBROMIDE 3931893 302.752 Not Available
PSCl3 PHOSPHORUS THIOCHLORIDE 3982-91-0 169.398 Not Available
PBr3 PHOSPHORUS TRIBROMIDE 7789-60-8 270.686 Not Available
PCl3 PHOSPHORUS TRICHLORIDE 2125683 137.332 Not Available
P4O6 PHOSPHORUS TRIOXIDE 12440005 219.891 Not Available
C8H6O4 PHTHALIC ACID 88-99-3 166.133 Not Available
C8H4O3 PHTHALIC ANHYDRIDE 85-44-9 148.118 Not Available
C6H6O2 p-HYDROQUINONE 123-31-9 110.112 4 10 2 18
C7H6O2 p-HYDROXYBENZALDEHYDE 123-08-0 122.123 Not Available
C4H10N2 PIPERAZINE 110-85-0 86.137 Not Available
C5H11N PIPERIDINE 110-89-4 85.149 Not Available
Pt PLATINUM 2023600 195.080 Not Available
C7H8O2 p-METHOXYPHENOL 150-76-5 124.139 Not Available
C9H10 p-METHYLSTYRENE 622-97-9 118.178 1 5 4 10 1 11 1 12
C6H6N2O2 p-NITROANILINE 100-01-6 138.126 4 10 1 37 1 58
C7H7NO2 p-NITROTOLUENE 99-99-0 137.138 4 10 1 12 1 58
Po POLONIUM 2023663 209.000 Not Available
K POTASSIUM 2023695 39.098 Not Available
KBr POTASSIUM BROMIDE 2139626 119.002 Not Available

156 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

KCl POTASSIUM CHLORIDE 7447-40-7 74.551 Not Available
KF POTASSIUM FLUORIDE 7789-23-3 58.097 Not Available
KOH POTASSIUM HYDROXIDE 1310-58-3 56.106 Not Available
KI POTASSIUM IODIDE 7681-11-0 166.003 Not Available
C8H11NO p-PHENETIDINE 156-43-4 137.181 Not Available
C6H8N2 p-PHENYLENEDIAMINE 106-50-3 108.143 4 10 2 37
C3H4 PROPADIENE 463-49-0 40.065 1 1 1 5
C3H8 PROPANE 74-98-6 44.096 2 1 1 2
C3H4O PROPARGYL ALCOHOL 107-19-7 56.064 1 2 1 15 1 66
C3H3Cl PROPARGYL CHLORIDE 624-65-7 74.510 1 45 1 66
C3H6O2 PROPIONIC ACID 79-09-4 74.079 1 1 1 2 1 43
C6H10O3 PROPIONIC ANHYDRIDE 123-62-6 130.144 Not Available
C3H5N PROPIONITRILE 107-12-0 55.079 1 1 1 42
C6H14S2 PROPYL-DISULFIDE 629-19-6 150.297 2 1 2 2 2 103
C3H6 PROPYLENE 115-07-1 42.081 1 1 1 5
C4H6O3 PROPYLENE CARBONATE 108-32-7 102.090 Undefined
C4H10O2 PROPYLENE GLYCOL MONOMETHYL ETHER 107-98-2 90.122 Undefined
C3H7N PROPYLENEIMINE 75-55-8 57.095 Not Available
C3H7NO3 PROPYL-NITRATE 627-13-4 105.093 Not Available
C6H14S PROPYL-SULFIDE 111-47-7 118.237 2 1 3 2 1 103
C17H36S PROPYL-TETRADECYL-SULFIDE VMG-11 272.531 2 1 14 2 1 102
C16H34S PROPYL-TRIDECYL-SULFIDE VMG-9 258.505 2 1 13 2 1 103
C14H30S PROPYL-UNDECYL-SULFIDE VMG-7 230.451 2 1 11 2 1 103
C18H14 p-TERPHENYL 92-94-4 230.309 14 10 4 11
C11H16O p-tert-AMYLPHENOL 80-46-6 164.247 3 1 1 2 1 4 4 10 1 11 1 18
C10H14O2 p-tert-BUTYLCATECHOL 98-29-3 166.220 3 1 1 4 3 10 1 11 2 18
C10H14O p-tert-BUTYLPHENOL 98-54-4 150.221 3 1 1 4 4 10 1 11 1 18
C14H22O p-tert-OCTYLPHENOL 140-66-9 206.328 3 1 3 2 1 4 4 10 1 13 1 18
C8H8O p-TOLUALDEHYDE 104-87-0 120.151 Not Available
C8H8O2 p-TOLUIC ACID 99-94-5 136.150 Not Available
C7H9N p-TOLUIDINE 106-49-0 107.155 4 10 1 12 1 37
C8H10 p-XYLENE 106-42-3 106.167 4 10 2 12
C16H10 PYRENE 129-00-0 202.255 10 10 6 11
C5H5N PYRIDINE 110-86-1 79.101 1 38
C10H6O8 PYROMELLITIC ACID 89-05-4 254.153 Not Available

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 157

C4H5N PYRROLE 109-97-7 67.090 Not Available
C4H9N PYRROLIDINE 123-75-1 71.122 Not Available
C3H4O3 PYRUVIC ACID 127-17-3 88.063 1 19 1 43
C10H9N QUINALDINE 91-63-4 143.188 Not Available
C9H7N QUINOLINE 91-22-5 129.161 Not Available
Ra RADIUM 7440-14-4 226.000 Not Available
Rn RADON 10043-92-2 222.000 Not Available
Re RHENIUM 7440-15-5 186.207 Not Available
Re2O7 RHENIUM HEPTOXIDE 1314687 484.410 Not Available
Rh RHODIUM 7440-16-6 102.906 Not Available
Rb RUBIDIUM 7440-17-7 85.468 Not Available
RbBr RUBIDIUM BROMIDE 7789-39-1 165.372 Not Available
RbCl RUBIDIUM CHLORIDE 2151958 120.921 Not Available
RbF RUBIDIUM FLUORIDE 13446-74-7 104.466 Not Available
RbI RUBIDIUM IODIDE 7790-29-6 212.372 Not Available
Ru RUTHENIUM 7440-18-8 101.070 Not Available
RuF5 RUTHENIUM PENTAFLUORIDE VMG-27 196.062 Not Available
C7H6O2 SALICYLALDEHYDE 90-02-8 122.123 Not Available
C7H6O3 SALICYLIC ACID 69-72-7 138.123 Not Available
Sm SAMARIUM 7440-19-9 150.360 Not Available
Sc SCANDIUM 7440-20-2 44.956 Not Available
C10H18O4 SEBACIC ACID 111-20-6 202.251 8 2 2 43
C4H10O sec-BUTANOL 78-92-2 74.123 2 1 1 2 1 3 1 15
C6H12O2 sec-BUTYL ACETATE 105-46-4 116.160 2 1 1 2 1 3 1 22
C7H12O2 SEC-BUTYL ACRYLATE 2998-08-5 176.256 Undefined
C4H9Cl sec-BUTYL CHLORIDE 78-86-4 92.568 2 1 1 2 1 46
C6H12O3 sec-BUTYL GLYCOLATE 37160615 132.160 Not Available
C4H10S sec-BUTYL MERCAPTAN 513-53-1 90.189 Not Available
C4H11N sec-BUTYLAMINE 13952-84-6 73.138 2 1 1 2 1 31
C10H14 sec-BUTYLBENZENE 135-98-8 134.221 2 1 1 2 5 10 1 14
Se SELENIUM 7782-49-2 78.960 Not Available
SeO2 SELENIUM DIOXIDE 2025852 110.959 Not Available
SeF6 SELENIUM HEXAFLUORIDE 7783-79-1 192.950 Not Available
SeOCl2 SELENIUM OXYCHLORIDE 7791-23-3 165.865 Not Available
SeCl4 SELENIUM TETRACHLORIDE 10026036 220.771 Not Available

158 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

SiH4 SILANE 7803-62-5 32.117 Not Available
Si SILICON 7440-21-3 28.086 Not Available
SiO2 SILICON DIOXIDE 14808-60-7 60.084 Not Available
SiCl4 SILICON TETRACHLORIDE 10026-04-7 169.896 Not Available
SiF4 SILICON TETRAFLUORIDE 7783-61-1 104.079 Not Available
Ag SILVER 7440-22-4 107.868 Not Available
AgCl SILVER CHLORIDE 7783-90-6 143.321 Not Available
AgI SILVER IODIDE 7783-96-2 234.773 Not Available
Na SODIUM 7440-23-5 22.990 Not Available
NaBr SODIUM BROMIDE 7647-15-6 102.894 Not Available
NaCl SODIUM CHLORIDE 7647-14-5 58.442 Not Available
NaCN SODIUM CYANIDE 143-33-9 49.008 Not Available
NaF SODIUM FLUORIDE 7681-49-4 41.988 Not Available
NaOH SODIUM HYDROXIDE 1310-73-2 39.997 Not Available
NaI SODIUM IODIDE 7681-82-5 149.894 Not Available
Na2SO4 SODIUM SULFATE 7757-82-6 142.043 Not Available
C6H14O6 SORBITOL 50-70-4 182.174 Not Available
C5H8 SPIROPENTANE 157-40-4 68.118 Not Available
SnBr4 STANNIC BROMIDE 7789-67-5 438.326 Not Available
SnCl4 STANNIC CHLORIDE 7646-78-8 260.521 Not Available
SnH4 STANNIC HYDRIDE 2406522 122.742 Not Available
SnI4 STANNIC IODIDE 7790-47-8 626.328 Not Available
SnCl2 STANNOUS CHLORIDE 7772-99-8 189.615 Not Available
C18H36O2 STEARIC ACID 57-11-4 284.483 1 1 16 2 1 43
SbH3 STIBINE 7803-52-3 124.781 Not Available
Sr STRONTIUM 7440-24-6 87.620 Not Available
SrO STRONTIUM OXIDE 1314-11-0 103.619 Not Available
C8H8 STYRENE 100-42-5 104.152 1 5 5 10 1 11
C4H6O4 SUCCINIC ACID 110-15-6 118.089 2 2 2 43
C4H4O3 SUCCINIC ANHYDRIDE 108-30-5 100.074 Not Available
C4H4N2 SUCCINONITRILE 110-61-2 80.089 2 42
C12H22O11 SUCROSE 57-50-1 342.300 Undefined
C4H8O2S SULFOLANE 126-33-0 120.172 Not Available
S SULFUR 7704-34-9 32.066 Not Available
SO2 SULFUR DIOXIDE 2025884 64.065 Not Available

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 159

SF6 SULFUR HEXAFLUORIDE 2551-62-4 146.056 Not Available
S2Cl2 SULFUR MONOCHLORIDE 10025679 135.037 Not Available
SF4 SULFUR TETRAFLUORIDE 7783-60-0 108.060 Not Available
SO3 SULFUR TRIOXIDE 2025949 80.064 Not Available
H2SO4 SULFURIC ACID 7664-93-9 98.079 Not Available
SOF2 SULFUROUS OXYFLUORIDE 7783428 86.062 Not Available
SO2Cl2 SULFURYL CHLORIDE 7791-25-5 134.970 Not Available
Ta TANTALUM 7440-25-7 180.948 Not Available
C4H6O6 TARTARIC ACID 133-37-9 150.088 Not Available
C4H10O2 t-BUTYL HYDROPEROXIDE 75-91-2 90.122 Not Available
Tc TECNNETIUM 7440-26-8 98.000 Not Available
Te TELLURIUM 13494-80-9 127.600 Not Available
TeF6 TELLURIUM HEXAFLUORIDE 7783-80-4 241.590 Not Available
TeCl4 TELLURIUM TETRACHLORIDE 10026-07-0 269.411 Not Available
C8H6O4 TEREPHTHALIC ACID 100-21-0 166.133 Not Available
C10H16 TERPINOLENE 586-62-9 136.237 3 1 3 2 1 8 1 9
C4H10O tert-BUTANOL 75-65-0 74.123 3 1 1 4 1 15
C6H12O2 tert-BUTYL ACETATE 540-88-5 116.160 3 1 1 4 1 22
C4H9Cl tert-BUTYL CHLORIDE 507-20-0 92.568 3 1 1 47
C6H14O tert-BUTYL ETHYL ETHER 637-92-3 102.177 Undefined
C4H10S tert-BUTYL MERCAPTAN 75-66-1 90.189 Not Available
C4H11N tert-BUTYLAMINE 75-64-9 73.138 Not Available
C10H14 tert-BUTYLBENZENE 98-06-6 134.221 3 1 1 4 5 10 1 11
C5H11NO tert-BUTYLFORMAMIDE 2425-74-3 101.148 Not Available
C8H18S tert-OCTYL MERCAPTAN 141-59-3 146.297 3 1 3 2 1 4 1 61
C5H12O tert-PENTYL-ALCOHOL 75-85-4 88.149 3 1 1 2 1 4 1 15
B4H10 TETRABORANE 18283-93-7 53.323 Not Available
C2Cl4 TETRACHLOROETHYLENE 127-18-4 165.833 1 9 4 70
C4Cl4S TETRACHLOROTHIOPHENE 6012-97-1 221.921 Not Available
C14H42O5Si6 TETRADECAMETHYLHEXASILOXANE 107-52-8 458.997 Undefined
C14H31N TETRADECYLAMINE 2016-42-4 213.407 1 1 12 2 1 30
C8H20Si TETRAETHYL SILANE 631-36-7 144.332 Undefined
C8H18O5 TETRAETHYLENE GLYCOL 112-60-7 194.228 Not Available
C10H22O5 TETRAETHYLENE GLYCOL DIMETHYL ETHER 143-24-8 222.282 Not Available
C8H23N5 TETRAETHYLENEPENTAMINE 112-57-2 189.304 3 2 1 30 3 33

160 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

C2F4 TETRAFLUOROETHYLENE 116-14-3 100.016 Not Available
N2F4 TETRAFLUOROHYDRAZINE 10036-47-2 104.007 Not Available
C4H8O TETRAHYDROFURAN 109-99-9 72.107 3 2 1 28
C5H10O2 TETRAHYDROFURFURYL ALCOHOL 97-99-4 102.133 Not Available
B5H11 TETRAHYDROPENTABORANE 18433846 65.142 Not Available
C4H8S TETRAHYDROTHIOPHENE 110-01-0 88.173 Not Available
C4H12Si TETRAMETHYLSILANE 75-76-3 88.225 4 1 1 81
CN4O8 TETRANITROMETHANE 509-14-8 196.033 Not Available
C26H20 TETRAPHENYLETHYLENE 632-51-9 332.445 1 9 20 10 4 11
Si4H10 TETRASILANE 7783291 122.421 Not Available
Tl THALLIUM 7440-28-0 204.383 Not Available
TlBr THALLOUS BROMIDE 7789404 284.287 Not Available
TlI THALLOUS IODIDE 7790-30-9 331.288 Not Available
C3H6S THIACYCLOBUTANE 287-27-4 74.140 Not Available
C6H12S THIACYCLOHEPTANE 4753804 116.221 Not Available
C5H10S THIACYCLOHEXANE 1613-51-0 102.194 Not Available
C2H4S THIACYCLOPROPANE 420-12-2 60.114 Not Available
C2H4OS THIOACETIC-ACID 507-09-5 76.113 Not Available
SOBr2 THIONYL BROMIDE 507164 207.873 Not Available
SOCl2 THIONYL CHLORIDE 2125597 118.971 Not Available
C4H4S THIOPHENE 110-02-1 84.142 1 106
CH4N2S THIOUREA 62-56-6 76.122 Not Available
Tm THULIUM 7440-30-4 168.934 Not Available
Sn TIN 7440-31-5 118.710 Not Available
Ti TITANIUM 7440-32-6 47.880 Not Available
TiCl4 TITANIUM TETRACHLORIDE 7550-45-0 189.691 Not Available
C7H8 TOLUENE 108-88-3 92.141 5 10 1 12
C9H6N2O2 TOLUENE DIISOCYANATE 26471-62-5 174.159 Not Available
C7H10N2 TOLUENEDIAMINE 95-80-7 122.170 3 10 1 12 2 37
C6H10 trans,trans-2,4-HEXADIENE 5194-51-4 82.145 2 1 2 6
C2H2Cl2 trans-1,2-DICHLOROETHYLENE 156-60-5 96.943 1 6 2 70
C2H2F2 trans-1,2-DIFLUOROETHENE 1630-77-9 64.035 Not Available
C8H16 trans-1,2-DIMETHYLCYCLOHEXANE 6876-23-9 112.215 2 1 4 2 2 3
C7H14 trans-1,2-DIMETHYLCYCLOPENTANE 822-50-4 98.188 2 1 4 2 2 3
C8H16 trans-1,3-DIMETHYLCYCLOHEXANE 112195 112.215 2 1 4 2 2 3

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 161

C7H14 trans-1,3-DIMETHYLCYCLOPENTANE 1759-58-6 98.188 2 1 4 2 2 3
C5H8 trans-1,3-PENTADIENE 2004-70-8 68.118 1 1 1 5 1 6
C8H16 trans-1,4-DIMETHYLCYCLOHEXANE 112227 112.215 2 1 4 2 2 3
C4H8 trans-2-BUTENE 624-64-6 56.107 2 1 1 6
C4H8O2 trans-2-BUTENE-1,4-DIOL 821-11-4 88.106 2 2 1 6 2 15
C7H14 trans-2-HEPTENE 14686-13-6 98.188 2 1 3 2 1 6
C6H12 trans-2-HEXENE 4050-45-7 84.161 2 1 2 2 1 6
C7H14O trans-2-METHYLCYCLOHEXANOL 7443-52-9 114.188 Not Available
C8H16 trans-2-OCTENE 13389-42-9 112.215 2 1 4 2 1 6
C5H10 trans-2-PENTENE 646-04-8 70.134 2 1 1 2 1 6
C7H14 trans-3-HEPTENE 14686-14-7 98.188 2 1 3 2 1 6
C6H12 trans-3-HEXENE 13269-52-8 84.161 2 1 2 2 1 6
C6H12 trans-3-METHYL-2-PENTENE 616-12-6 84.161 3 1 1 2 1 8
C7H14O trans-3-METHYLCYCLOHEXANOL 7443-55-2 114.188 Not Available
C8H16 trans-3-OCTENE 14919-01-8 112.215 2 1 4 2 1 6
C7H14O trans-4-METHYLCYCLOHEXANOL 7731-29-5 114.188 Not Available
C8H16 trans-4-OCTENE 14850-23-8 112.215 2 1 4 2 1 6
C4H6O trans-CROTONALDEHYDE 123-73-9 70.091 1 1 1 6 1 21
C4H6O2 trans-CROTONIC ACID 107-93-7 86.090 1 1 1 6 1 43
C4H5N trans-CROTONITRILE 627-26-9 67.090 Not Available
C10H18 trans-DECAHYDRONAPHTHALENE 493-02-7 138.253 8 2 2 3
C6H6N2 trans-DICYANO-1-BUTENE 2141-59-5 106.127 Not Available
C9H10 trans-PROPENYLBENZENE 873-66-5 118.178 1 1 1 6 5 10 1 11
C14H12 trans-STILBENE 103-30-0 180.249 1 6 10 10 2 11
C15H33N TRIAMYLAMINE 621-77-2 227.434 Undefined
CHBr3 TRIBROMOMETHANE 75-25-2 252.731 1 3 3 65
SiHBr3 TRIBROMOSILANE 7789-57-3 268.805 Not Available
GeHCl3 TRICHLORO GERMANE VMG-22 179.976 Not Available
C2HCl3O TRICHLOROACETALDEHYDE 75-87-6 147.387 1 21 1 52
C2HCl3O2 TRICHLOROACETIC ACID 76-03-9 163.387 Undefined
C2Cl4O TRICHLOROACETYL CHLORIDE 76-02-8 181.832 Not Available
C2HCl3 TRICHLOROETHYLENE 79-01-6 131.388 1 8 3 70
CCl3F TRICHLOROFLUOROMETHANE 75-69-4 137.368 1 86
SiCl3F TRICHLOROFLUOROSILANE 14965-52-7 153.442 Not Available
SiHCl3 TRICHLOROSILANE 10025-78-2 135.452 Not Available

162 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

Si2OCl3F3 TRICHLOROTRIFLUORODISILOXANE VMG-32 235.524 Not Available
C6H15NO3 TRIETHANOLAMINE 102-71-6 149.190 5 2 3 15 1 36
C6H15Al TRIETHYL ALUMINUM 97-93-8 114.167 Not Available
C6H15O4P TRIETHYL PHOSPHATE 78-40-0 182.156 Not Available
C6H15N TRIETHYLAMINE 121-44-8 101.192 3 1 2 2 1 36
C6H14O4 TRIETHYLENE GLYCOL 112-27-6 150.175 Not Available
C8H18O4 TRIETHYLENE GLYCOL DIMETHYL ETHER 112-49-2 178.229 Not Available
C6H18N4 TRIETHYLENE TETRAMINE 112-24-3 146.236 2 2 2 30 2 33
C6H12N2 TRIETHYLENEDIAMINE 280-57-9 112.175 Not Available
C2HF3O2 TRIFLUOROACETIC ACID 76-05-1 114.024 1 43 1 74
SiBrF3 TRIFLUOROBROMOSILANE 14049399 164.985 Not Available
SiClF3 TRIFLUOROCHLOROSILANE 14049366 120.533 Not Available
C2HF3 TRIFLUOROETHENE 359-11-5 82.025 Not Available
CHF3 TRIFLUOROMETHANE 75-46-7 70.014 Not Available
SiHF3 TRIFLUOROSILANE 13465-71-9 86.089 Not Available
Ge3H8 TRIGERMANE 14691-44-2 225.894 Not Available
CHI3 TRIIODOMETHANE 75-47-8 393.732 1 3 3 64
C9H4O5 TRIMELLITIC ANHYDRIDE 552-30-7 192.128 Not Available
C3H9O4P TRIMETHYL PHOSPHATE 512-56-1 140.076 Not Available
C3H10Si TRIMETHYL SILANE 993-07-7 74.198 3 1 1 80
C3H9N TRIMETHYLAMINE 75-50-3 59.111 1 35
C3H9ClSi TRIMETHYLCHLOROSILANE 75-77-4 108.643 Undefined
C6H14O3 TRIMETHYLOLPROPANE 77-99-6 134.175 Not Available
C12H27BO3 TRI-n-BUTYL BORATE 688-74-4 230.156 Not Available
C12H27N TRI-n-BUTYLAMINE 102-82-9 185.353 3 1 8 2 1 36
C21H21O4P TRI-o-CRESYL PHOSPHATE 78-30-8 368.369 Not Available
C57H104O6 TRIOLEIN 122-32-7 885.449 Not Available
C3H6O3 TRIOXANE 110-88-3 90.079 3 26
C18H15O4P TRIPHENYL PHOSPHATE 115-86-6 326.288 Not Available
C20H16 TRIPHENYLETHYLENE 58-72-0 256.347 1 8 15 10 3 11
C18H15P TRIPHENYLPHOSPHINE 603-35-0 262.291 Not Available
C9H21N TRIPROPYLAMINE 102-69-2 143.272 3 1 5 2 1 36
Si3H8 TRISILANE 7783-26-8 92.320 Not Available
Si3H9N TRISILAZANE 13862163 107.335 Not Available
W TUNGSTEN 7440-33-7 183.840 Not Available

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 163

WF6 TUNGSTEN FLUORIDE 7783-82-6 297.830 Not Available
C11H24S UNDECYL MERCAPTAN 5332-52-5 188.378 1 1 9 2 1 61
U URANIUM 7440-61-1 238.029 Not Available
UF6 URANIUM FLUORIDE 7783-81-5 352.019 Not Available
CH4N2O UREA 57-13-6 60.056 Not Available
C5H10O VALERALDEHYDE 110-62-3 86.134 1 1 3 2 1 21
C5H10O2 VALERIC ACID 109-52-4 102.133 1 1 3 2 1 43
C5H9N VALERONITRILE 110-59-8 83.133 1 1 2 2 1 42
V VANADIUM 7440-62-2 50.942 Not Available
VOCl3 VANADIUM OXYTRICHLORIDE 7727-18-6 173.299 Not Available
VCl4 VANADIUM TETRACHLORIDE 7632-51-1 192.752 Not Available
C8H8O3 VANILLIN 121-33-5 152.150 Not Available
C4H6O2 VINYL ACETATE 108-05-4 86.090 1 5 1 22
C2H3Br VINYL BROMIDE 593-60-2 106.950 Not Available
C2H3Cl VINYL CHLORIDE 75-01-4 62.499 1 5 1 70
C2H3F VINYL FLUORIDE 75-02-5 46.044 Not Available
C3H4O2 VINYL FORMATE 692-45-5 72.064 1 5 1 24
C5H8O2 VINYL PROPIONATE 105-38-4 100.117 1 1 1 5 1 23
C4H5N VINYLACETONITRILE 109-75-1 67.090 1 5 1 42
C4H4 VINYLACETYLENE 689-97-4 52.076 1 5 1 66
C8H12 VINYLCYCLOHEXENE 100-40-3 108.183 5 2 1 3 1 5
C9H12 VINYLNORBORNENE 3048-64-4 120.194 Undefined
C2H3Cl3Si VINYLTRICHLOROSILANE 75-94-5 161.489 Undefined
N.A. VMG-DEXTROSE VMG-2 180.158 Not Available
H2O WATER 7732-18-5 18.015 1 17
Xe XENON 7440-63-3 131.290 Not Available
Yb YTTERBIUM 7440-64-4 173.040 Not Available
Yt YTTRIUM 7440-65-5 88.906 Not Available
Zn ZINC 7440-66-6 65.390 Not Available
ZnCl2 ZINC CHLORIDE 7646-85-7 136.295 Not Available
ZnF2 ZINC FLUORIDE 7783-49-5 103.387 Not Available
Zr ZIRCONIUM 7440-67-7 91.224 Not Available
ZrBr4 ZIRCONIUM BROMIDE 13777-25-8 410.840 Not Available
ZrCl4 ZIRCONIUM CHLORIDE 10026-11-6 233.035 Not Available
ZrI4 ZIRCONIUM IODIDE 13986-26-0 598.842 Not Available

164 i Thermodynamic Models Virtual Materials Group Thermodynamic Modelsls

Virtual Materials Group Thermodynamic Models Thermodynamic Models i 165
Glossary of Terms

Virtual Materials Group Thermodynamic Models Glossary of Terms i 167

Index

Error! No index entries found.

A Guide To Using SEA OLE Property Package Index i 169